Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:10 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 50 50 14 1407 1407 216 Max 51 51 15 1410 1410 220 Sum 1801 1801 511 50701 50701 7799 bravais-lattice index = 14 lattice parameter (alat) = 9.0517 a.u. unit-cell volume = 524.4114 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 9.051677 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 50701 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 362, 112) NL pseudopotentials 0.56 Mb ( 181, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1409) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 362, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.70 Mb ( 204, 2, 112) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 93.99619, renormalised to 94.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.3 secs total energy = -1359.04390297 Ry Harris-Foulkes estimate = -1360.88065562 Ry estimated scf accuracy < 2.28247887 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.2 secs total energy = -1357.53214487 Ry Harris-Foulkes estimate = -1364.03545400 Ry estimated scf accuracy < 26.23884368 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.9 total cpu time spent up to now is 49.1 secs total energy = -1359.66352796 Ry Harris-Foulkes estimate = -1360.68304848 Ry estimated scf accuracy < 5.52710271 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 2.3 total cpu time spent up to now is 59.1 secs total energy = -1360.20706309 Ry Harris-Foulkes estimate = -1360.35358987 Ry estimated scf accuracy < 0.94022222 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.2 total cpu time spent up to now is 68.0 secs total energy = -1360.28580592 Ry Harris-Foulkes estimate = -1360.29080030 Ry estimated scf accuracy < 0.04396606 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.4 total cpu time spent up to now is 79.2 secs total energy = -1360.28539249 Ry Harris-Foulkes estimate = -1360.29434421 Ry estimated scf accuracy < 0.09744789 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 88.0 secs total energy = -1360.28947839 Ry Harris-Foulkes estimate = -1360.28975005 Ry estimated scf accuracy < 0.00116255 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.4 total cpu time spent up to now is 100.2 secs total energy = -1360.28957815 Ry Harris-Foulkes estimate = -1360.28983208 Ry estimated scf accuracy < 0.00151890 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.4 total cpu time spent up to now is 109.2 secs total energy = -1360.28971553 Ry Harris-Foulkes estimate = -1360.28975331 Ry estimated scf accuracy < 0.00027810 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.3 total cpu time spent up to now is 118.2 secs total energy = -1360.28973740 Ry Harris-Foulkes estimate = -1360.28973758 Ry estimated scf accuracy < 0.00000090 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 132.3 secs total energy = -1360.28973808 Ry Harris-Foulkes estimate = -1360.28973810 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.6 total cpu time spent up to now is 141.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -72.6741 -72.6741 -72.6026 -72.6026 -72.6026 -72.6026 -72.6026 -72.6026 -38.3638 -38.3638 -38.3334 -38.3334 -38.3334 -38.3334 -38.1887 -38.1887 -36.7349 -36.7349 -36.6570 -36.6570 -36.6252 -36.6252 -36.6252 -36.6252 -36.4603 -36.4603 -36.4603 -36.4603 -36.4211 -36.4211 -36.4210 -36.4210 -35.6743 -35.6743 -35.5172 -35.5172 -13.2993 -13.2993 -12.9625 -12.9625 -11.2262 -11.2262 -11.2262 -11.2262 -10.8265 -10.8265 -10.8265 -10.8265 11.4900 11.4900 14.7685 14.7685 15.2346 15.2346 15.2581 15.2581 15.2581 15.2581 16.3717 16.3717 16.3895 16.3895 16.3895 16.3895 16.5450 16.5450 16.5450 16.5450 17.0742 17.0742 17.0742 17.0742 18.3084 18.3084 18.3084 18.3084 18.3216 18.3216 18.3812 18.3812 18.3812 18.3812 18.4145 18.4145 18.6442 18.6442 18.6442 18.6442 18.7137 18.7137 18.7137 18.7137 18.8024 18.8024 20.0407 20.0407 20.0757 20.0757 20.0757 20.0757 20.1460 20.1460 20.1885 20.1885 20.1886 20.1886 20.8119 20.8119 22.6234 22.6234 22.6234 22.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6315 PWs) bands (ev): -72.6691 -72.6691 -72.6052 -72.6052 -72.6016 -72.6016 -72.6016 -72.6016 -38.3583 -38.3583 -38.3326 -38.3326 -38.3275 -38.3275 -38.1952 -38.1952 -36.7275 -36.7275 -36.6526 -36.6526 -36.6242 -36.6242 -36.6144 -36.6144 -36.4686 -36.4686 -36.4616 -36.4616 -36.4384 -36.4384 -36.4235 -36.4235 -35.6643 -35.6643 -35.5250 -35.5250 -13.2855 -13.2855 -12.9847 -12.9847 -11.2369 -11.2369 -11.1956 -11.1956 -10.8508 -10.8508 -10.8151 -10.8151 11.8244 11.8244 14.8635 14.8635 15.2382 15.2382 15.2546 15.2546 15.3731 15.3731 16.0948 16.0948 16.3645 16.3645 16.3655 16.3655 16.6047 16.6047 16.6050 16.6050 17.2449 17.2449 17.2463 17.2463 17.8512 17.8512 17.9747 17.9747 17.9950 17.9950 18.3849 18.3849 18.4211 18.4211 18.4908 18.4908 18.6694 18.6694 18.7066 18.7066 18.7274 18.7274 18.9403 18.9403 18.9805 18.9805 19.2723 19.2723 19.9198 19.9198 19.9276 19.9276 20.0746 20.0746 20.2419 20.2419 20.2837 20.2837 21.7259 21.7259 22.5005 22.5005 22.5079 22.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6345 PWs) bands (ev): -72.6614 -72.6614 -72.6144 -72.6144 -72.6019 -72.6019 -72.6019 -72.6019 -38.3509 -38.3509 -38.3317 -38.3317 -38.3098 -38.3098 -38.2130 -38.2130 -36.7157 -36.7157 -36.6403 -36.6403 -36.6147 -36.6147 -36.5863 -36.5863 -36.4948 -36.4948 -36.4884 -36.4884 -36.4593 -36.4593 -36.4272 -36.4272 -35.6413 -35.6413 -35.5440 -35.5440 -13.2512 -13.2512 -13.0357 -13.0357 -11.2567 -11.2567 -11.1211 -11.1211 -10.9123 -10.9123 -10.7939 -10.7939 12.7315 12.7315 14.7945 14.7945 15.2846 15.2846 15.3021 15.3021 15.5549 15.5549 15.7516 15.7516 16.4737 16.4737 16.4844 16.4844 16.7306 16.7306 16.7329 16.7329 17.0882 17.0882 17.1190 17.1190 17.1461 17.1461 17.6689 17.6689 17.6971 17.6971 17.8253 17.8253 18.4930 18.4930 18.5417 18.5417 18.6875 18.6875 18.7503 18.7503 18.7879 18.7879 19.1651 19.1651 19.3825 19.3825 19.4085 19.4085 19.4742 19.4742 19.4901 19.4901 20.0719 20.0719 20.4513 20.4513 20.4829 20.4829 21.9643 21.9643 22.4260 22.4260 22.4261 22.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8230 0.8230 0.4062 0.4062 0.0055 0.0055 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6322 PWs) bands (ev): -72.6553 -72.6553 -72.6196 -72.6196 -72.6016 -72.6016 -72.6016 -72.6016 -38.3482 -38.3482 -38.3310 -38.3310 -38.2954 -38.2954 -38.2258 -38.2258 -36.7115 -36.7115 -36.6359 -36.6359 -36.5923 -36.5923 -36.5603 -36.5603 -36.5245 -36.5245 -36.5203 -36.5203 -36.4607 -36.4607 -36.4282 -36.4282 -35.6263 -35.6263 -35.5570 -35.5570 -13.2273 -13.2273 -13.0680 -13.0680 -11.2658 -11.2658 -11.0611 -11.0611 -10.9656 -10.9656 -10.7840 -10.7840 13.6944 13.6944 14.2471 14.2471 15.2155 15.2155 15.3491 15.3491 15.3679 15.3679 16.0807 16.0807 16.5832 16.5832 16.6003 16.6003 16.7956 16.7956 16.8171 16.8171 16.8737 16.8737 16.8999 16.8999 16.9069 16.9069 17.2378 17.2378 17.5323 17.5323 17.5782 17.5782 18.5934 18.5934 18.6204 18.6204 18.7139 18.7139 18.9227 18.9227 18.9825 18.9825 19.0080 19.0080 19.0306 19.0306 19.7421 19.7421 19.7469 19.7469 20.0709 20.0709 20.1450 20.1450 20.4636 20.4636 20.4898 20.4898 20.5192 20.5192 22.5517 22.5517 22.5826 22.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6315 PWs) bands (ev): -72.6691 -72.6691 -72.6052 -72.6052 -72.6016 -72.6016 -72.6016 -72.6016 -38.3583 -38.3583 -38.3326 -38.3326 -38.3275 -38.3275 -38.1952 -38.1952 -36.7275 -36.7275 -36.6526 -36.6526 -36.6242 -36.6242 -36.6144 -36.6144 -36.4686 -36.4686 -36.4616 -36.4616 -36.4384 -36.4384 -36.4235 -36.4235 -35.6643 -35.6643 -35.5250 -35.5250 -13.2855 -13.2855 -12.9847 -12.9847 -11.2369 -11.2369 -11.1956 -11.1956 -10.8508 -10.8508 -10.8151 -10.8151 11.8244 11.8244 14.8635 14.8635 15.2382 15.2382 15.2546 15.2546 15.3731 15.3731 16.0948 16.0948 16.3645 16.3645 16.3655 16.3655 16.6047 16.6047 16.6050 16.6050 17.2449 17.2449 17.2463 17.2463 17.8512 17.8512 17.9747 17.9747 17.9950 17.9950 18.3849 18.3849 18.4211 18.4211 18.4908 18.4908 18.6693 18.6693 18.7065 18.7065 18.7274 18.7274 18.9403 18.9403 18.9805 18.9805 19.2723 19.2723 19.9198 19.9198 19.9276 19.9276 20.0745 20.0745 20.2419 20.2419 20.2837 20.2837 21.7259 21.7259 22.5005 22.5005 22.5079 22.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6314 PWs) bands (ev): -72.6681 -72.6681 -72.6069 -72.6069 -72.6012 -72.6012 -72.6012 -72.6012 -38.3563 -38.3563 -38.3327 -38.3327 -38.3255 -38.3255 -38.1977 -38.1977 -36.7242 -36.7242 -36.6537 -36.6537 -36.6173 -36.6173 -36.6162 -36.6162 -36.4692 -36.4692 -36.4645 -36.4645 -36.4350 -36.4350 -36.4334 -36.4334 -35.6610 -35.6610 -35.5277 -35.5277 -13.2806 -13.2806 -12.9923 -12.9923 -11.2168 -11.2168 -11.2117 -11.2117 -10.8373 -10.8373 -10.8304 -10.8304 11.9336 11.9336 14.9294 14.9294 14.9535 14.9535 15.4722 15.4722 15.4830 15.4830 16.1565 16.1565 16.3911 16.3911 16.4014 16.4014 16.6075 16.6075 16.6286 16.6286 17.0048 17.0048 17.3932 17.3932 17.6288 17.6288 17.9280 17.9280 17.9588 17.9588 18.3074 18.3074 18.3372 18.3372 18.4580 18.4580 18.6220 18.6220 18.7347 18.7347 18.9189 18.9189 18.9292 18.9292 19.0024 19.0024 19.0641 19.0641 19.8828 19.8828 19.9005 19.9005 20.0011 20.0011 20.4636 20.4636 20.4785 20.4785 21.7826 21.7826 22.3489 22.3489 22.4871 22.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6319 PWs) bands (ev): -72.6607 -72.6607 -72.6139 -72.6139 -72.6017 -72.6017 -72.6016 -72.6016 -38.3495 -38.3495 -38.3322 -38.3322 -38.3109 -38.3109 -38.2123 -38.2123 -36.7120 -36.7120 -36.6466 -36.6466 -36.6142 -36.6142 -36.5900 -36.5900 -36.4946 -36.4946 -36.4719 -36.4719 -36.4594 -36.4594 -36.4372 -36.4372 -35.6420 -35.6420 -35.5434 -35.5434 -13.2516 -13.2516 -13.0351 -13.0351 -11.2415 -11.2415 -11.1486 -11.1486 -10.8878 -10.8878 -10.8063 -10.8063 12.6423 12.6423 14.8205 14.8205 15.0561 15.0561 15.6341 15.6341 15.7384 15.7384 15.8595 15.8595 16.4357 16.4357 16.5150 16.5150 16.6733 16.6733 16.7273 16.7273 16.9734 16.9734 17.1104 17.1104 17.3911 17.3911 17.4601 17.4601 17.6725 17.6725 18.0250 18.0250 18.2713 18.2713 18.3395 18.3395 18.5947 18.5947 18.7547 18.7547 18.8577 18.8577 18.8966 18.8966 19.2277 19.2277 19.3089 19.3089 19.5889 19.5889 19.9281 19.9281 20.0852 20.0852 20.2607 20.2607 20.7587 20.7587 22.0928 22.0928 22.3243 22.3243 22.5781 22.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6328 PWs) bands (ev): -72.6531 -72.6531 -72.6220 -72.6220 -72.6017 -72.6017 -72.6016 -72.6016 -38.3456 -38.3456 -38.3314 -38.3314 -38.2920 -38.2920 -38.2301 -38.2301 -36.7058 -36.7058 -36.6341 -36.6341 -36.6008 -36.6008 -36.5538 -36.5538 -36.5348 -36.5348 -36.5036 -36.5036 -36.4642 -36.4642 -36.4390 -36.4390 -35.6218 -35.6218 -35.5611 -35.5611 -13.2183 -13.2183 -13.0794 -13.0794 -11.2616 -11.2616 -11.0642 -11.0642 -10.9622 -10.9622 -10.7862 -10.7862 13.6643 13.6643 14.5218 14.5218 15.1502 15.1502 15.3910 15.3910 15.5704 15.5704 16.0892 16.0892 16.5476 16.5476 16.5676 16.5676 16.7245 16.7245 16.8097 16.8097 16.8883 16.8883 16.9359 16.9359 17.0331 17.0331 17.2139 17.2139 17.4429 17.4429 17.5491 17.5491 18.3235 18.3235 18.3835 18.3835 18.4982 18.4982 18.7643 18.7643 18.8975 18.8975 19.3247 19.3247 19.4566 19.4566 19.5117 19.5117 19.5453 19.5453 19.7481 19.7481 20.2782 20.2782 20.3665 20.3665 20.7086 20.7086 21.3122 21.3122 22.2228 22.2228 22.3523 22.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0196 0.0196 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6348 PWs) bands (ev): -72.6558 -72.6558 -72.6199 -72.6199 -72.6021 -72.6021 -72.6020 -72.6020 -38.3468 -38.3468 -38.3315 -38.3315 -38.2977 -38.2977 -38.2249 -38.2249 -36.7081 -36.7081 -36.6334 -36.6334 -36.6106 -36.6106 -36.5638 -36.5638 -36.5246 -36.5246 -36.4921 -36.4921 -36.4635 -36.4635 -36.4381 -36.4381 -35.6275 -35.6275 -35.5560 -35.5560 -13.2283 -13.2283 -13.0668 -13.0668 -11.2618 -11.2618 -11.0774 -11.0774 -10.9507 -10.9507 -10.7868 -10.7868 13.3221 13.3221 14.7639 14.7639 15.2481 15.2481 15.2763 15.2763 15.4672 15.4672 15.9747 15.9747 16.4729 16.4729 16.6773 16.6773 16.7744 16.7744 16.8307 16.8307 16.8909 16.8909 16.9978 16.9978 17.0498 17.0498 17.2715 17.2715 17.6250 17.6250 17.6678 17.6678 18.2713 18.2713 18.4025 18.4025 18.4572 18.4572 18.7269 18.7269 18.9555 18.9555 19.1208 19.1208 19.3927 19.3927 19.5456 19.5456 19.5634 19.5634 19.8702 19.8702 20.2100 20.2100 20.4070 20.4070 20.4420 20.4420 21.7195 21.7195 21.9548 21.9548 22.5825 22.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6866 0.6866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6337 PWs) bands (ev): -72.6642 -72.6642 -72.6108 -72.6108 -72.6024 -72.6024 -72.6017 -72.6017 -38.3525 -38.3525 -38.3322 -38.3322 -38.3174 -38.3174 -38.2061 -38.2061 -36.7180 -36.7180 -36.6460 -36.6460 -36.6217 -36.6217 -36.5975 -36.5975 -36.4862 -36.4862 -36.4659 -36.4659 -36.4544 -36.4544 -36.4319 -36.4319 -35.6499 -35.6499 -35.5368 -35.5368 -13.2642 -13.2642 -13.0171 -13.0171 -11.2465 -11.2465 -11.1551 -11.1551 -10.8836 -10.8836 -10.8036 -10.8036 12.3469 12.3469 14.9710 14.9710 15.1263 15.1263 15.2566 15.2566 15.6673 15.6673 15.8213 15.8213 16.4058 16.4058 16.4822 16.4822 16.6876 16.6876 16.6947 16.6947 16.9498 16.9498 17.4753 17.4753 17.5186 17.5186 17.6494 17.6494 17.7919 17.7919 18.1012 18.1012 18.3413 18.3413 18.4857 18.4857 18.6121 18.6121 18.6604 18.6604 18.7709 18.7709 18.8324 18.8324 19.0758 19.0758 19.4792 19.4792 19.8885 19.8885 19.9615 19.9615 20.0838 20.0838 20.1506 20.1506 20.1620 20.1620 22.1384 22.1384 22.5164 22.5164 22.5677 22.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6345 PWs) bands (ev): -72.6614 -72.6614 -72.6144 -72.6144 -72.6020 -72.6020 -72.6019 -72.6019 -38.3509 -38.3509 -38.3317 -38.3317 -38.3098 -38.3098 -38.2130 -38.2130 -36.7157 -36.7157 -36.6403 -36.6403 -36.6147 -36.6147 -36.5863 -36.5863 -36.4948 -36.4948 -36.4884 -36.4884 -36.4593 -36.4593 -36.4272 -36.4272 -35.6413 -35.6413 -35.5440 -35.5440 -13.2512 -13.2512 -13.0357 -13.0357 -11.2566 -11.2566 -11.1211 -11.1211 -10.9123 -10.9123 -10.7939 -10.7939 12.7315 12.7315 14.7945 14.7945 15.2846 15.2846 15.3021 15.3021 15.5549 15.5549 15.7516 15.7516 16.4737 16.4737 16.4844 16.4844 16.7306 16.7306 16.7329 16.7329 17.0882 17.0882 17.1190 17.1190 17.1461 17.1461 17.6689 17.6689 17.6972 17.6972 17.8253 17.8253 18.4930 18.4930 18.5417 18.5417 18.6875 18.6875 18.7503 18.7503 18.7879 18.7879 19.1651 19.1651 19.3824 19.3824 19.4085 19.4085 19.4742 19.4742 19.4901 19.4901 20.0718 20.0718 20.4513 20.4513 20.4829 20.4829 21.9643 21.9643 22.4260 22.4260 22.4261 22.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8231 0.8231 0.4064 0.4064 0.0055 0.0055 0.0017 0.0017 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 0.3849 0.0680 ( 6319 PWs) bands (ev): -72.6607 -72.6607 -72.6138 -72.6138 -72.6017 -72.6017 -72.6016 -72.6016 -38.3495 -38.3495 -38.3322 -38.3322 -38.3109 -38.3109 -38.2123 -38.2123 -36.7120 -36.7120 -36.6466 -36.6466 -36.6142 -36.6142 -36.5900 -36.5900 -36.4946 -36.4946 -36.4719 -36.4719 -36.4594 -36.4594 -36.4372 -36.4372 -35.6420 -35.6420 -35.5434 -35.5434 -13.2516 -13.2516 -13.0351 -13.0351 -11.2414 -11.2414 -11.1486 -11.1486 -10.8878 -10.8878 -10.8063 -10.8063 12.6423 12.6423 14.8205 14.8205 15.0561 15.0561 15.6341 15.6341 15.7384 15.7384 15.8595 15.8595 16.4357 16.4357 16.5150 16.5150 16.6733 16.6733 16.7273 16.7273 16.9734 16.9734 17.1104 17.1104 17.3911 17.3911 17.4601 17.4601 17.6725 17.6725 18.0250 18.0250 18.2713 18.2713 18.3395 18.3395 18.5947 18.5947 18.7547 18.7547 18.8577 18.8577 18.8966 18.8966 19.2277 19.2277 19.3089 19.3089 19.5889 19.5889 19.9281 19.9281 20.0852 20.0852 20.2607 20.2607 20.7587 20.7587 22.0928 22.0928 22.3243 22.3243 22.5781 22.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6334 PWs) bands (ev): -72.6557 -72.6557 -72.6202 -72.6202 -72.6015 -72.6015 -72.6015 -72.6015 -38.3443 -38.3443 -38.3331 -38.3331 -38.2995 -38.2995 -38.2238 -38.2238 -36.6980 -36.6980 -36.6558 -36.6558 -36.5940 -36.5940 -36.5836 -36.5836 -36.5040 -36.5040 -36.4860 -36.4860 -36.4567 -36.4567 -36.4557 -36.4557 -35.6288 -35.6288 -35.5549 -35.5549 -13.2285 -13.2285 -13.0660 -13.0660 -11.1968 -11.1968 -11.1875 -11.1875 -10.8527 -10.8527 -10.8402 -10.8402 13.1029 13.1029 14.5667 14.5667 15.3483 15.3483 15.9810 15.9810 15.9841 15.9841 15.9902 15.9902 16.3209 16.3209 16.6303 16.6303 16.6425 16.6425 16.7989 16.7989 16.9073 16.9073 16.9369 16.9369 17.0364 17.0364 17.2895 17.2895 17.3052 17.3052 17.7844 17.7844 18.0901 18.0901 18.1355 18.1355 18.5915 18.5915 18.8762 18.8762 18.8868 18.8868 18.9270 18.9270 18.9429 18.9429 19.1048 19.1048 19.7620 19.7620 19.7624 19.7624 20.1656 20.1656 21.1525 21.1525 21.1639 21.1639 21.6765 21.6765 22.1199 22.1199 22.7727 22.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6337 PWs) bands (ev): -72.6470 -72.6470 -72.6293 -72.6293 -72.6014 -72.6014 -72.6011 -72.6011 -38.3405 -38.3405 -38.3331 -38.3331 -38.2800 -38.2800 -38.2425 -38.2425 -36.6912 -36.6912 -36.6473 -36.6473 -36.5874 -36.5874 -36.5467 -36.5467 -36.5423 -36.5423 -36.4987 -36.4987 -36.4732 -36.4732 -36.4542 -36.4542 -35.6089 -35.6089 -35.5731 -35.5731 -13.1920 -13.1920 -13.1107 -13.1107 -11.2365 -11.2365 -11.1132 -11.1132 -10.9148 -10.9148 -10.8055 -10.8055 13.8904 13.8904 14.5429 14.5429 15.3333 15.3333 15.6014 15.6014 16.0953 16.0953 16.1112 16.1112 16.4604 16.4604 16.5385 16.5385 16.5658 16.5658 16.8183 16.8183 16.8266 16.8266 16.9440 16.9440 17.0013 17.0013 17.1912 17.1912 17.2464 17.2464 17.4249 17.4249 17.9254 17.9254 17.9905 17.9905 18.4963 18.4963 18.5709 18.5709 18.8280 18.8280 19.1174 19.1174 19.2011 19.2011 19.3190 19.3190 19.7910 19.7910 19.9977 19.9977 20.4860 20.4860 20.9130 20.9130 21.0834 21.0834 21.8400 21.8400 22.0328 22.0328 22.0558 22.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6361 PWs) bands (ev): -72.6472 -72.6472 -72.6290 -72.6290 -72.6024 -72.6024 -72.6020 -72.6020 -38.3420 -38.3420 -38.3321 -38.3321 -38.2793 -38.2793 -38.2433 -38.2433 -36.6979 -36.6979 -36.6293 -36.6293 -36.5995 -36.5995 -36.5552 -36.5552 -36.5305 -36.5305 -36.5018 -36.5018 -36.4764 -36.4764 -36.4511 -36.4511 -35.6083 -35.6083 -35.5736 -35.5736 -13.1924 -13.1924 -13.1106 -13.1106 -11.2604 -11.2604 -11.0299 -11.0299 -10.9941 -10.9941 -10.7852 -10.7852 14.0460 14.0460 14.7919 14.7919 15.0581 15.0581 15.3705 15.3705 15.6350 15.6350 16.0781 16.0781 16.5405 16.5405 16.5741 16.5741 16.6861 16.6861 16.7068 16.7068 16.8784 16.8784 16.9720 16.9720 17.0245 17.0245 17.2776 17.2776 17.3260 17.3260 17.7919 17.7919 17.8172 17.8172 18.1796 18.1796 18.2772 18.2772 18.3530 18.3530 18.9831 18.9831 19.2585 19.2585 19.4976 19.4976 19.5864 19.5864 19.7305 19.7305 19.8572 19.8572 20.3201 20.3201 20.7701 20.7701 20.9043 20.9043 21.3253 21.3253 21.7259 21.7259 22.5905 22.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6348 PWs) bands (ev): -72.6558 -72.6558 -72.6199 -72.6199 -72.6021 -72.6021 -72.6020 -72.6020 -38.3468 -38.3468 -38.3315 -38.3315 -38.2977 -38.2977 -38.2249 -38.2249 -36.7081 -36.7081 -36.6334 -36.6334 -36.6105 -36.6105 -36.5638 -36.5638 -36.5246 -36.5246 -36.4921 -36.4921 -36.4635 -36.4635 -36.4381 -36.4381 -35.6275 -35.6275 -35.5560 -35.5560 -13.2283 -13.2283 -13.0668 -13.0668 -11.2618 -11.2618 -11.0774 -11.0774 -10.9507 -10.9507 -10.7868 -10.7868 13.3221 13.3221 14.7639 14.7639 15.2481 15.2481 15.2763 15.2763 15.4672 15.4672 15.9747 15.9747 16.4729 16.4729 16.6773 16.6773 16.7744 16.7744 16.8307 16.8307 16.8909 16.8909 16.9979 16.9979 17.0499 17.0499 17.2715 17.2715 17.6251 17.6251 17.6678 17.6678 18.2713 18.2713 18.4025 18.4025 18.4572 18.4572 18.7269 18.7269 18.9555 18.9555 19.1208 19.1208 19.3927 19.3927 19.5456 19.5456 19.5634 19.5634 19.8702 19.8702 20.2100 20.2100 20.4070 20.4070 20.4420 20.4420 21.7195 21.7195 21.9548 21.9548 22.5825 22.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6867 0.6867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6322 PWs) bands (ev): -72.6553 -72.6553 -72.6195 -72.6195 -72.6016 -72.6016 -72.6016 -72.6016 -38.3482 -38.3482 -38.3310 -38.3310 -38.2953 -38.2953 -38.2258 -38.2258 -36.7115 -36.7115 -36.6359 -36.6359 -36.5923 -36.5923 -36.5603 -36.5603 -36.5245 -36.5245 -36.5203 -36.5203 -36.4607 -36.4607 -36.4282 -36.4282 -35.6263 -35.6263 -35.5570 -35.5570 -13.2273 -13.2273 -13.0680 -13.0680 -11.2658 -11.2658 -11.0611 -11.0611 -10.9656 -10.9656 -10.7840 -10.7840 13.6943 13.6943 14.2471 14.2471 15.2155 15.2155 15.3490 15.3490 15.3679 15.3679 16.0807 16.0807 16.5832 16.5832 16.6003 16.6003 16.7956 16.7956 16.8171 16.8171 16.8737 16.8737 16.8999 16.8999 16.9069 16.9069 17.2378 17.2378 17.5323 17.5323 17.5782 17.5782 18.5934 18.5934 18.6204 18.6204 18.7139 18.7139 18.9227 18.9227 18.9825 18.9825 19.0080 19.0080 19.0306 19.0306 19.7421 19.7421 19.7469 19.7469 20.0709 20.0709 20.1450 20.1450 20.4636 20.4636 20.4898 20.4898 20.5192 20.5192 22.5517 22.5517 22.5826 22.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6328 PWs) bands (ev): -72.6531 -72.6531 -72.6220 -72.6220 -72.6017 -72.6017 -72.6016 -72.6016 -38.3456 -38.3456 -38.3314 -38.3314 -38.2920 -38.2920 -38.2301 -38.2301 -36.7058 -36.7058 -36.6341 -36.6341 -36.6008 -36.6008 -36.5538 -36.5538 -36.5348 -36.5348 -36.5035 -36.5035 -36.4642 -36.4642 -36.4390 -36.4390 -35.6218 -35.6218 -35.5611 -35.5611 -13.2183 -13.2183 -13.0794 -13.0794 -11.2616 -11.2616 -11.0642 -11.0642 -10.9622 -10.9622 -10.7862 -10.7862 13.6643 13.6643 14.5218 14.5218 15.1502 15.1502 15.3910 15.3910 15.5704 15.5704 16.0892 16.0892 16.5476 16.5476 16.5676 16.5676 16.7245 16.7245 16.8097 16.8097 16.8883 16.8883 16.9359 16.9359 17.0331 17.0331 17.2139 17.2139 17.4429 17.4429 17.5491 17.5491 18.3235 18.3235 18.3835 18.3835 18.4982 18.4982 18.7643 18.7643 18.8975 18.8975 19.3247 19.3247 19.4566 19.4566 19.5116 19.5116 19.5453 19.5453 19.7481 19.7481 20.2782 20.2782 20.3665 20.3665 20.7086 20.7086 21.3122 21.3122 22.2228 22.2228 22.3523 22.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0196 0.0196 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6337 PWs) bands (ev): -72.6470 -72.6470 -72.6293 -72.6293 -72.6014 -72.6014 -72.6011 -72.6011 -38.3405 -38.3405 -38.3331 -38.3331 -38.2800 -38.2800 -38.2425 -38.2425 -36.6912 -36.6912 -36.6473 -36.6473 -36.5874 -36.5874 -36.5467 -36.5467 -36.5423 -36.5423 -36.4987 -36.4987 -36.4732 -36.4732 -36.4542 -36.4542 -35.6089 -35.6089 -35.5731 -35.5731 -13.1920 -13.1920 -13.1107 -13.1107 -11.2365 -11.2365 -11.1132 -11.1132 -10.9148 -10.9148 -10.8055 -10.8055 13.8904 13.8904 14.5429 14.5429 15.3333 15.3333 15.6013 15.6013 16.0953 16.0953 16.1112 16.1112 16.4603 16.4603 16.5385 16.5385 16.5658 16.5658 16.8183 16.8183 16.8266 16.8266 16.9440 16.9440 17.0013 17.0013 17.1912 17.1912 17.2464 17.2464 17.4249 17.4249 17.9254 17.9254 17.9905 17.9905 18.4963 18.4963 18.5709 18.5709 18.8280 18.8280 19.1174 19.1174 19.2011 19.2011 19.3190 19.3190 19.7910 19.7910 19.9977 19.9977 20.4860 20.4860 20.9130 20.9130 21.0834 21.0834 21.8400 21.8400 22.0328 22.0328 22.0558 22.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6346 PWs) bands (ev): -72.6391 -72.6391 -72.6391 -72.6391 -72.6007 -72.6007 -72.6007 -72.6007 -38.3362 -38.3362 -38.3362 -38.3362 -38.2613 -38.2613 -38.2613 -38.2613 -36.6706 -36.6706 -36.6706 -36.6706 -36.5544 -36.5544 -36.5544 -36.5544 -36.5337 -36.5337 -36.5337 -36.5337 -36.4631 -36.4631 -36.4631 -36.4631 -35.5907 -35.5907 -35.5907 -35.5907 -13.1526 -13.1526 -13.1526 -13.1526 -11.1824 -11.1824 -11.1824 -11.1824 -10.8516 -10.8516 -10.8516 -10.8516 14.2861 14.2861 14.2861 14.2861 15.5774 15.5774 15.5774 15.5774 16.2778 16.2778 16.2778 16.2778 16.4165 16.4165 16.4165 16.4165 16.6199 16.6199 16.6199 16.6199 16.9005 16.9005 16.9005 16.9005 17.0718 17.0718 17.0718 17.0718 17.3666 17.3666 17.3666 17.3666 17.5954 17.5954 17.5954 17.5954 18.7303 18.7303 18.7303 18.7303 18.8063 18.8063 18.8063 18.8063 19.0830 19.0830 19.0830 19.0830 19.9939 19.9939 19.9939 19.9939 20.8756 20.8756 20.8756 20.8756 21.6613 21.6613 21.6613 21.6613 22.1900 22.1900 22.1901 22.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6319 PWs) bands (ev): -72.6607 -72.6607 -72.6138 -72.6138 -72.6017 -72.6017 -72.6016 -72.6016 -38.3495 -38.3495 -38.3322 -38.3322 -38.3109 -38.3109 -38.2123 -38.2123 -36.7120 -36.7120 -36.6466 -36.6466 -36.6142 -36.6142 -36.5900 -36.5900 -36.4946 -36.4946 -36.4719 -36.4719 -36.4594 -36.4594 -36.4372 -36.4372 -35.6420 -35.6420 -35.5434 -35.5434 -13.2516 -13.2516 -13.0351 -13.0351 -11.2415 -11.2415 -11.1486 -11.1486 -10.8878 -10.8878 -10.8063 -10.8063 12.6423 12.6423 14.8205 14.8205 15.0561 15.0561 15.6341 15.6341 15.7384 15.7384 15.8595 15.8595 16.4357 16.4357 16.5150 16.5150 16.6733 16.6733 16.7273 16.7273 16.9734 16.9734 17.1105 17.1105 17.3911 17.3911 17.4601 17.4601 17.6725 17.6725 18.0250 18.0250 18.2713 18.2713 18.3395 18.3395 18.5947 18.5947 18.7547 18.7547 18.8577 18.8577 18.8966 18.8966 19.2277 19.2277 19.3089 19.3089 19.5889 19.5889 19.9281 19.9281 20.0852 20.0852 20.2607 20.2607 20.7587 20.7587 22.0928 22.0928 22.3243 22.3243 22.5781 22.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6337 PWs) bands (ev): -72.6643 -72.6643 -72.6108 -72.6108 -72.6024 -72.6024 -72.6017 -72.6017 -38.3525 -38.3525 -38.3322 -38.3322 -38.3174 -38.3174 -38.2061 -38.2061 -36.7180 -36.7180 -36.6460 -36.6460 -36.6217 -36.6217 -36.5974 -36.5974 -36.4862 -36.4862 -36.4659 -36.4659 -36.4544 -36.4544 -36.4319 -36.4319 -35.6499 -35.6499 -35.5368 -35.5368 -13.2642 -13.2642 -13.0171 -13.0171 -11.2465 -11.2465 -11.1551 -11.1551 -10.8836 -10.8836 -10.8036 -10.8036 12.3469 12.3469 14.9710 14.9710 15.1263 15.1263 15.2566 15.2566 15.6673 15.6673 15.8213 15.8213 16.4058 16.4058 16.4822 16.4822 16.6876 16.6876 16.6947 16.6947 16.9498 16.9498 17.4753 17.4753 17.5186 17.5186 17.6494 17.6494 17.7919 17.7919 18.1012 18.1012 18.3413 18.3413 18.4857 18.4857 18.6121 18.6121 18.6604 18.6604 18.7709 18.7709 18.8324 18.8324 19.0758 19.0758 19.4791 19.4791 19.8885 19.8885 19.9615 19.9615 20.0838 20.0838 20.1506 20.1506 20.1620 20.1620 22.1384 22.1384 22.5165 22.5165 22.5677 22.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6335 PWs) bands (ev): -72.6534 -72.6534 -72.6224 -72.6224 -72.6016 -72.6016 -72.6013 -72.6013 -38.3441 -38.3441 -38.3320 -38.3320 -38.2938 -38.2938 -38.2292 -38.2292 -36.7015 -36.7015 -36.6387 -36.6387 -36.6071 -36.6071 -36.5611 -36.5611 -36.5277 -36.5277 -36.4798 -36.4798 -36.4720 -36.4720 -36.4482 -36.4482 -35.6228 -35.6228 -35.5602 -35.5602 -13.2190 -13.2190 -13.0785 -13.0785 -11.2512 -11.2512 -11.0972 -11.0972 -10.9315 -10.9315 -10.7946 -10.7946 13.4100 13.4100 14.7526 14.7526 15.1279 15.1279 15.5620 15.5620 15.7857 15.7857 16.0189 16.0189 16.4836 16.4836 16.6390 16.6390 16.6809 16.6809 16.7464 16.7464 16.8107 16.8107 17.0462 17.0462 17.0984 17.0984 17.2913 17.2913 17.4589 17.4589 17.6677 17.6677 17.9945 17.9945 18.2293 18.2293 18.4946 18.4946 18.5772 18.5772 18.8451 18.8451 19.2078 19.2078 19.2470 19.2470 19.5218 19.5218 19.6989 19.6989 19.7990 19.7990 20.3031 20.3031 20.6265 20.6265 20.7605 20.7605 21.5563 21.5563 22.3630 22.3630 22.4107 22.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6342 PWs) bands (ev): -72.6464 -72.6464 -72.6287 -72.6287 -72.6021 -72.6021 -72.6018 -72.6018 -38.3418 -38.3418 -38.3321 -38.3321 -38.2792 -38.2792 -38.2431 -38.2431 -36.6979 -36.6979 -36.6286 -36.6286 -36.6000 -36.6000 -36.5554 -36.5554 -36.5304 -36.5304 -36.5017 -36.5017 -36.4759 -36.4759 -36.4511 -36.4511 -35.6083 -35.6083 -35.5736 -35.5736 -13.1924 -13.1924 -13.1106 -13.1106 -11.2604 -11.2604 -11.0302 -11.0302 -10.9937 -10.9937 -10.7852 -10.7852 14.0954 14.0954 14.6067 14.6067 15.1678 15.1678 15.3485 15.3485 15.7648 15.7648 16.1713 16.1713 16.3559 16.3559 16.5827 16.5827 16.6244 16.6244 16.7522 16.7522 16.7616 16.7616 17.0049 17.0049 17.1442 17.1442 17.2828 17.2828 17.4096 17.4096 17.5340 17.5340 17.9037 17.9037 18.1063 18.1063 18.3615 18.3615 18.4527 18.4527 18.9821 18.9821 19.2891 19.2891 19.5106 19.5106 19.5333 19.5333 19.7484 19.7484 19.8783 19.8783 20.3885 20.3885 20.4770 20.4770 20.8931 20.8931 21.5818 21.5818 21.8340 21.8340 22.3373 22.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6328 PWs) bands (ev): -72.6531 -72.6531 -72.6220 -72.6220 -72.6017 -72.6017 -72.6016 -72.6016 -38.3456 -38.3456 -38.3314 -38.3314 -38.2920 -38.2920 -38.2301 -38.2301 -36.7058 -36.7058 -36.6341 -36.6341 -36.6008 -36.6008 -36.5538 -36.5538 -36.5348 -36.5348 -36.5035 -36.5035 -36.4642 -36.4642 -36.4390 -36.4390 -35.6218 -35.6218 -35.5611 -35.5611 -13.2183 -13.2183 -13.0794 -13.0794 -11.2616 -11.2616 -11.0642 -11.0642 -10.9622 -10.9622 -10.7862 -10.7862 13.6643 13.6643 14.5218 14.5218 15.1502 15.1502 15.3910 15.3910 15.5704 15.5704 16.0892 16.0892 16.5476 16.5476 16.5676 16.5676 16.7245 16.7245 16.8097 16.8097 16.8883 16.8883 16.9359 16.9359 17.0331 17.0331 17.2139 17.2139 17.4429 17.4429 17.5491 17.5491 18.3235 18.3235 18.3835 18.3835 18.4982 18.4982 18.7643 18.7643 18.8975 18.8975 19.3247 19.3247 19.4566 19.4566 19.5116 19.5116 19.5453 19.5453 19.7481 19.7481 20.2782 20.2782 20.3665 20.3665 20.7086 20.7086 21.3122 21.3122 22.2228 22.2228 22.3524 22.3524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0196 0.0196 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6348 PWs) bands (ev): -72.6558 -72.6558 -72.6199 -72.6199 -72.6021 -72.6021 -72.6020 -72.6020 -38.3468 -38.3468 -38.3315 -38.3315 -38.2977 -38.2977 -38.2249 -38.2249 -36.7081 -36.7081 -36.6334 -36.6334 -36.6105 -36.6105 -36.5638 -36.5638 -36.5246 -36.5246 -36.4921 -36.4921 -36.4635 -36.4635 -36.4381 -36.4381 -35.6275 -35.6275 -35.5560 -35.5560 -13.2283 -13.2283 -13.0668 -13.0668 -11.2618 -11.2618 -11.0774 -11.0774 -10.9507 -10.9507 -10.7868 -10.7868 13.3221 13.3221 14.7639 14.7639 15.2481 15.2481 15.2763 15.2763 15.4672 15.4672 15.9747 15.9747 16.4729 16.4729 16.6774 16.6774 16.7744 16.7744 16.8307 16.8307 16.8909 16.8909 16.9978 16.9978 17.0499 17.0499 17.2716 17.2716 17.6250 17.6250 17.6678 17.6678 18.2712 18.2712 18.4025 18.4025 18.4572 18.4572 18.7269 18.7269 18.9555 18.9555 19.1208 19.1208 19.3927 19.3927 19.5456 19.5456 19.5634 19.5634 19.8702 19.8702 20.2100 20.2100 20.4070 20.4070 20.4420 20.4420 21.7195 21.7195 21.9548 21.9548 22.5825 22.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6866 0.6866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6335 PWs) bands (ev): -72.6534 -72.6534 -72.6224 -72.6224 -72.6016 -72.6016 -72.6013 -72.6013 -38.3441 -38.3441 -38.3320 -38.3320 -38.2938 -38.2938 -38.2292 -38.2292 -36.7015 -36.7015 -36.6387 -36.6387 -36.6071 -36.6071 -36.5611 -36.5611 -36.5277 -36.5277 -36.4798 -36.4798 -36.4720 -36.4720 -36.4482 -36.4482 -35.6228 -35.6228 -35.5602 -35.5602 -13.2190 -13.2190 -13.0785 -13.0785 -11.2512 -11.2512 -11.0972 -11.0972 -10.9315 -10.9315 -10.7946 -10.7946 13.4100 13.4100 14.7526 14.7526 15.1279 15.1279 15.5620 15.5620 15.7857 15.7857 16.0189 16.0189 16.4835 16.4835 16.6390 16.6390 16.6809 16.6809 16.7464 16.7464 16.8107 16.8107 17.0462 17.0462 17.0984 17.0984 17.2913 17.2913 17.4589 17.4589 17.6677 17.6677 17.9945 17.9945 18.2293 18.2293 18.4946 18.4946 18.5772 18.5772 18.8451 18.8451 19.2078 19.2078 19.2470 19.2470 19.5218 19.5218 19.6989 19.6989 19.7990 19.7990 20.3031 20.3031 20.6265 20.6265 20.7605 20.7605 21.5563 21.5563 22.3630 22.3630 22.4107 22.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6337 PWs) bands (ev): -72.6470 -72.6470 -72.6293 -72.6293 -72.6014 -72.6014 -72.6011 -72.6011 -38.3405 -38.3405 -38.3331 -38.3331 -38.2800 -38.2800 -38.2425 -38.2425 -36.6912 -36.6912 -36.6473 -36.6473 -36.5874 -36.5874 -36.5467 -36.5467 -36.5423 -36.5423 -36.4987 -36.4987 -36.4732 -36.4732 -36.4542 -36.4542 -35.6089 -35.6089 -35.5731 -35.5731 -13.1920 -13.1920 -13.1107 -13.1107 -11.2365 -11.2365 -11.1132 -11.1132 -10.9148 -10.9148 -10.8055 -10.8055 13.8904 13.8904 14.5429 14.5429 15.3333 15.3333 15.6014 15.6014 16.0953 16.0953 16.1112 16.1112 16.4603 16.4603 16.5385 16.5385 16.5658 16.5658 16.8183 16.8183 16.8266 16.8266 16.9440 16.9440 17.0013 17.0013 17.1912 17.1912 17.2464 17.2464 17.4249 17.4249 17.9254 17.9254 17.9905 17.9905 18.4963 18.4963 18.5709 18.5709 18.8280 18.8280 19.1174 19.1174 19.2011 19.2011 19.3190 19.3190 19.7910 19.7910 19.9977 19.9977 20.4860 20.4860 20.9130 20.9130 21.0834 21.0834 21.8400 21.8400 22.0328 22.0328 22.0558 22.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6336 PWs) bands (ev): -72.6378 -72.6378 -72.6378 -72.6378 -72.6015 -72.6015 -72.6014 -72.6014 -38.3390 -38.3390 -38.3333 -38.3333 -38.2619 -38.2619 -38.2604 -38.2604 -36.6905 -36.6905 -36.6383 -36.6383 -36.5831 -36.5831 -36.5651 -36.5651 -36.5143 -36.5143 -36.5127 -36.5127 -36.4833 -36.4833 -36.4558 -36.4558 -35.5912 -35.5912 -35.5902 -35.5902 -13.1620 -13.1620 -13.1434 -13.1434 -11.2484 -11.2484 -11.0745 -11.0745 -10.9501 -10.9501 -10.7944 -10.7944 14.3949 14.3949 14.4110 14.4110 15.3769 15.3769 15.3911 15.3911 16.1864 16.1864 16.1926 16.1926 16.3341 16.3341 16.3415 16.3415 16.6129 16.6129 16.6284 16.6284 16.8198 16.8198 16.8261 16.8261 17.2079 17.2079 17.2326 17.2326 17.5003 17.5003 17.5130 17.5130 17.7324 17.7324 17.7454 17.7454 18.3544 18.3544 18.4605 18.4605 19.0102 19.0102 19.0174 19.0174 19.4095 19.4095 19.4292 19.4292 19.9465 19.9465 19.9781 19.9781 20.5608 20.5608 20.5801 20.5801 21.5918 21.5918 21.5959 21.5959 22.0215 22.0215 22.0801 22.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3887 0.3887 0.1304 0.1304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6342 PWs) bands (ev): -72.6465 -72.6465 -72.6287 -72.6287 -72.6021 -72.6021 -72.6018 -72.6018 -38.3418 -38.3418 -38.3321 -38.3321 -38.2792 -38.2792 -38.2431 -38.2431 -36.6979 -36.6979 -36.6286 -36.6286 -36.6000 -36.6000 -36.5553 -36.5553 -36.5304 -36.5304 -36.5017 -36.5017 -36.4759 -36.4759 -36.4511 -36.4511 -35.6083 -35.6083 -35.5736 -35.5736 -13.1924 -13.1924 -13.1106 -13.1106 -11.2603 -11.2603 -11.0302 -11.0302 -10.9937 -10.9937 -10.7852 -10.7852 14.0954 14.0954 14.6067 14.6067 15.1678 15.1678 15.3485 15.3485 15.7648 15.7648 16.1713 16.1713 16.3559 16.3559 16.5827 16.5827 16.6244 16.6244 16.7522 16.7522 16.7616 16.7616 17.0049 17.0049 17.1442 17.1442 17.2828 17.2828 17.4097 17.4097 17.5340 17.5340 17.9037 17.9037 18.1063 18.1063 18.3615 18.3615 18.4527 18.4527 18.9821 18.9821 19.2891 19.2891 19.5106 19.5106 19.5333 19.5333 19.7484 19.7484 19.8782 19.8782 20.3885 20.3885 20.4770 20.4770 20.8931 20.8931 21.5818 21.5818 21.8340 21.8340 22.3373 22.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 6361 PWs) bands (ev): -72.6472 -72.6472 -72.6290 -72.6290 -72.6024 -72.6024 -72.6020 -72.6020 -38.3420 -38.3420 -38.3321 -38.3321 -38.2793 -38.2793 -38.2433 -38.2433 -36.6979 -36.6979 -36.6293 -36.6293 -36.5995 -36.5995 -36.5552 -36.5552 -36.5305 -36.5305 -36.5018 -36.5018 -36.4764 -36.4764 -36.4511 -36.4511 -35.6083 -35.6083 -35.5736 -35.5736 -13.1924 -13.1924 -13.1106 -13.1106 -11.2604 -11.2604 -11.0299 -11.0299 -10.9941 -10.9941 -10.7852 -10.7852 14.0460 14.0460 14.7920 14.7920 15.0581 15.0581 15.3705 15.3705 15.6350 15.6350 16.0781 16.0781 16.5405 16.5405 16.5741 16.5741 16.6861 16.6861 16.7068 16.7068 16.8784 16.8784 16.9720 16.9720 17.0245 17.0245 17.2776 17.2776 17.3260 17.3260 17.7919 17.7919 17.8172 17.8172 18.1796 18.1796 18.2772 18.2772 18.3530 18.3530 18.9831 18.9831 19.2585 19.2585 19.4976 19.4976 19.5864 19.5864 19.7305 19.7305 19.8572 19.8572 20.3201 20.3201 20.7701 20.7701 20.9043 20.9043 21.3253 21.3253 21.7258 21.7258 22.5905 22.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6342 PWs) bands (ev): -72.6465 -72.6465 -72.6287 -72.6287 -72.6021 -72.6021 -72.6018 -72.6018 -38.3418 -38.3418 -38.3321 -38.3321 -38.2792 -38.2792 -38.2431 -38.2431 -36.6979 -36.6979 -36.6286 -36.6286 -36.6000 -36.6000 -36.5553 -36.5553 -36.5304 -36.5304 -36.5017 -36.5017 -36.4759 -36.4759 -36.4511 -36.4511 -35.6083 -35.6083 -35.5736 -35.5736 -13.1924 -13.1924 -13.1106 -13.1106 -11.2603 -11.2603 -11.0302 -11.0302 -10.9937 -10.9937 -10.7852 -10.7852 14.0954 14.0954 14.6067 14.6067 15.1678 15.1678 15.3485 15.3485 15.7648 15.7648 16.1713 16.1713 16.3558 16.3558 16.5828 16.5828 16.6244 16.6244 16.7522 16.7522 16.7616 16.7616 17.0049 17.0049 17.1442 17.1442 17.2828 17.2828 17.4096 17.4096 17.5340 17.5340 17.9037 17.9037 18.1063 18.1063 18.3615 18.3615 18.4527 18.4527 18.9821 18.9821 19.2891 19.2891 19.5106 19.5106 19.5333 19.5333 19.7484 19.7484 19.8782 19.8782 20.3885 20.3885 20.4770 20.4770 20.8931 20.8931 21.5818 21.5818 21.8340 21.8340 22.3373 22.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.4034 ev ! total energy = -1360.28973808 Ry Harris-Foulkes estimate = -1360.28973809 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -642.88891910 Ry hartree contribution = 379.99351025 Ry xc contribution = -152.96808509 Ry ewald contribution = -944.42586325 Ry smearing contrib. (-TS) = -0.00038090 Ry convergence has been achieved in 12 iterations Writing output data file NbCo2.save init_run : 3.94s CPU 4.21s WALL ( 1 calls) electrons : 133.68s CPU 136.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 3.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 115.41s CPU 117.41s WALL ( 12 calls) sum_band : 17.35s CPU 17.51s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.90s CPU 0.90s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.32s WALL ( 800 calls) cegterg : 111.11s CPU 112.12s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.04s WALL ( 384 calls) addusdens : 0.21s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 75.76s CPU 76.49s WALL ( 1367 calls) s_psi : 3.31s CPU 3.27s WALL ( 1367 calls) g_psi : 0.14s CPU 0.14s WALL ( 951 calls) cdiaghg : 22.56s CPU 22.71s WALL ( 1335 calls) cegterg:over : 4.18s CPU 4.26s WALL ( 951 calls) cegterg:upda : 3.18s CPU 3.21s WALL ( 951 calls) cegterg:last : 1.45s CPU 1.45s WALL ( 384 calls) cdiaghg:chol : 1.40s CPU 1.38s WALL ( 1335 calls) cdiaghg:inve : 0.94s CPU 1.02s WALL ( 1335 calls) cdiaghg:para : 1.88s CPU 1.80s WALL ( 2670 calls) Called by h_psi: h_psi:vloc : 64.78s CPU 65.56s WALL ( 1367 calls) h_psi:vnl : 10.66s CPU 10.69s WALL ( 1367 calls) add_vuspsi : 5.92s CPU 5.88s WALL ( 1367 calls) General routines calbec : 6.65s CPU 6.74s WALL ( 1751 calls) fft : 0.08s CPU 0.07s WALL ( 243 calls) fftw : 74.19s CPU 75.01s WALL ( 511760 calls) Parallel routines fft_scatter : 23.36s CPU 23.62s WALL ( 512003 calls) PWSCF : 2m22.54s CPU 2m28.65s WALL This run was terminated on: 17:11:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=