Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:51:19 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 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 66 48 13 2181 1311 201 Max 67 49 14 2187 1326 205 Sum 2407 1735 499 78679 47447 7343 bravais-lattice index = 14 lattice parameter (alat) = 10.4881 a.u. unit-cell volume = 815.7921 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 57.0000 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)= 10.488133 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Ir 17.00 192.21700 Ir( 1.00) Sr 10.00 87.62000 Sr( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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: 78679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47447 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 344, 106) NL pseudopotentials 0.54 Mb ( 172, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2187) G-vector shells 0.00 Mb ( 536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 344, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.66 Mb ( 204, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.98419, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.6 total cpu time spent up to now is 29.5 secs total energy = -1041.54563732 Ry Harris-Foulkes estimate = -1041.60576759 Ry estimated scf accuracy < 0.10591903 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.3 total cpu time spent up to now is 41.0 secs total energy = -1041.54254962 Ry Harris-Foulkes estimate = -1041.60542949 Ry estimated scf accuracy < 0.12845594 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.3 total cpu time spent up to now is 51.8 secs total energy = -1041.57402093 Ry Harris-Foulkes estimate = -1041.58130492 Ry estimated scf accuracy < 0.01971742 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 2.1 total cpu time spent up to now is 61.9 secs total energy = -1041.57757048 Ry Harris-Foulkes estimate = -1041.57755868 Ry estimated scf accuracy < 0.00013308 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 3.4 total cpu time spent up to now is 74.2 secs total energy = -1041.57753391 Ry Harris-Foulkes estimate = -1041.57768208 Ry estimated scf accuracy < 0.00096484 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 84.0 secs total energy = -1041.57760837 Ry Harris-Foulkes estimate = -1041.57761007 Ry estimated scf accuracy < 0.00000869 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 93.9 secs total energy = -1041.57760982 Ry Harris-Foulkes estimate = -1041.57760975 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.5 total cpu time spent up to now is 104.9 secs total energy = -1041.57760984 Ry Harris-Foulkes estimate = -1041.57760987 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 115.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -75.3628 -75.3628 -75.3302 -75.3302 -75.3302 -75.3302 -75.3302 -75.3302 -42.2083 -42.2083 -42.2026 -42.2026 -42.2026 -42.2026 -42.1062 -42.1062 -29.0029 -29.0029 -28.8558 -28.8558 -28.7256 -28.7256 -28.7256 -28.7256 -28.4784 -28.4784 -28.4784 -28.4784 -28.4492 -28.4492 -28.4492 -28.4492 -18.0734 -18.0734 -17.9038 -17.9038 -1.1481 -1.1481 -0.7352 -0.7352 -0.0694 -0.0694 -0.0694 -0.0694 0.4100 0.4100 0.4100 0.4100 8.3276 8.3276 11.1254 11.1254 11.1597 11.1597 11.2592 11.2592 11.2592 11.2592 12.4448 12.4448 12.4448 12.4448 12.9384 12.9384 12.9384 12.9384 13.4315 13.4315 15.2299 15.2299 15.2299 15.2299 15.5356 15.5356 15.5356 15.5356 15.7086 15.7086 16.1071 16.1071 16.1651 16.1651 16.1651 16.1651 16.7386 16.7386 16.7386 16.7386 17.0723 17.0723 17.2715 17.2715 17.5244 17.5244 17.5244 17.5244 17.9156 17.9156 18.2062 18.2062 18.2062 18.2062 20.2327 20.2327 20.6488 20.6488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7796 0.7796 0.0473 0.0473 0.0473 0.0473 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 5937 PWs) bands (ev): -75.3612 -75.3612 -75.3318 -75.3318 -75.3302 -75.3302 -75.3302 -75.3302 -42.2070 -42.2070 -42.2024 -42.2024 -42.1987 -42.1987 -42.1110 -42.1110 -28.9884 -28.9884 -28.8490 -28.8490 -28.7281 -28.7281 -28.7118 -28.7118 -28.4982 -28.4982 -28.4838 -28.4838 -28.4582 -28.4582 -28.4506 -28.4506 -18.0645 -18.0645 -17.9123 -17.9123 -1.1324 -1.1324 -0.7784 -0.7784 -0.0802 -0.0802 -0.0185 -0.0185 0.3753 0.3753 0.4236 0.4236 8.5897 8.5897 11.2551 11.2551 11.3311 11.3311 11.3963 11.3963 11.4004 11.4004 12.5193 12.5193 12.5363 12.5363 12.8612 12.8612 12.9842 12.9842 13.4374 13.4374 14.9316 14.9316 15.0179 15.0179 15.3118 15.3118 15.3556 15.3556 15.5052 15.5052 15.7428 15.7428 15.9660 15.9660 15.9732 15.9732 16.1261 16.1261 16.5166 16.5166 16.7361 16.7361 17.2496 17.2496 17.4050 17.4050 17.8296 17.8296 18.0952 18.0952 18.5464 18.5464 18.8207 18.8207 20.1960 20.1960 20.4502 20.4502 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 0.4665 0.4665 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 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 5924 PWs) bands (ev): -75.3573 -75.3573 -75.3357 -75.3357 -75.3301 -75.3301 -75.3301 -75.3301 -42.2062 -42.2062 -42.2023 -42.2023 -42.1874 -42.1874 -42.1227 -42.1227 -28.9604 -28.9604 -28.8224 -28.8224 -28.7395 -28.7395 -28.6776 -28.6776 -28.5452 -28.5452 -28.5108 -28.5108 -28.4665 -28.4665 -28.4516 -28.4516 -18.0431 -18.0431 -17.9329 -17.9329 -1.0954 -1.0954 -0.8678 -0.8678 -0.0996 -0.0996 0.0803 0.0803 0.3121 0.3121 0.4485 0.4485 9.2152 9.2152 11.4979 11.4979 11.6329 11.6329 11.6970 11.6970 11.9574 11.9574 12.5924 12.5924 12.8040 12.8040 12.8374 12.8374 13.2045 13.2045 13.5531 13.5531 14.0971 14.0971 14.3143 14.3143 14.4665 14.4665 14.6077 14.6077 14.8397 14.8397 15.0808 15.0808 15.5193 15.5193 15.5463 15.5463 15.9811 15.9811 16.1058 16.1058 16.4123 16.4123 17.5126 17.5126 18.0901 18.0901 18.1060 18.1060 18.4819 18.4819 19.1243 19.1243 19.3869 19.3869 19.8882 19.8882 20.1133 20.1133 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 0.7958 0.7958 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 0.0000-0.6124 ( 5936 PWs) bands (ev): -75.3547 -75.3547 -75.3384 -75.3384 -75.3301 -75.3301 -75.3301 -75.3301 -42.2060 -42.2060 -42.2023 -42.2023 -42.1794 -42.1794 -42.1309 -42.1309 -28.9480 -28.9480 -28.7855 -28.7855 -28.7630 -28.7630 -28.6535 -28.6535 -28.5731 -28.5731 -28.5342 -28.5342 -28.4679 -28.4679 -28.4519 -28.4519 -18.0287 -18.0287 -17.9469 -17.9469 -1.0685 -1.0685 -0.9206 -0.9206 -0.1084 -0.1084 0.1302 0.1302 0.2825 0.2825 0.4600 0.4600 9.6050 9.6050 11.7510 11.7510 11.8396 11.8396 12.0508 12.0508 12.1440 12.1440 12.4292 12.4292 13.0545 13.0545 13.1787 13.1787 13.4040 13.4040 13.4873 13.4873 13.5966 13.5966 13.8425 13.8425 13.8912 13.8912 14.0050 14.0050 14.2862 14.2862 14.7986 14.7986 15.4152 15.4152 15.5133 15.5133 15.8284 15.8284 16.1004 16.1004 16.3591 16.3591 17.7423 17.7423 18.0893 18.0893 18.3941 18.3941 18.6624 18.6624 19.4967 19.4967 19.6237 19.6237 19.6869 19.6869 19.9611 19.9611 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 0.8525 0.8525 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 ( 5937 PWs) bands (ev): -75.3612 -75.3612 -75.3318 -75.3318 -75.3302 -75.3302 -75.3302 -75.3302 -42.2070 -42.2070 -42.2024 -42.2024 -42.1987 -42.1987 -42.1110 -42.1110 -28.9884 -28.9884 -28.8490 -28.8490 -28.7281 -28.7281 -28.7118 -28.7118 -28.4982 -28.4982 -28.4838 -28.4838 -28.4582 -28.4582 -28.4506 -28.4506 -18.0645 -18.0645 -17.9123 -17.9123 -1.1324 -1.1324 -0.7784 -0.7784 -0.0802 -0.0802 -0.0185 -0.0185 0.3753 0.3753 0.4236 0.4236 8.5897 8.5897 11.2551 11.2551 11.3311 11.3311 11.3963 11.3963 11.4004 11.4004 12.5193 12.5193 12.5363 12.5363 12.8612 12.8612 12.9842 12.9842 13.4374 13.4374 14.9316 14.9316 15.0179 15.0179 15.3118 15.3118 15.3556 15.3556 15.5052 15.5052 15.7428 15.7428 15.9660 15.9660 15.9732 15.9732 16.1261 16.1261 16.5166 16.5166 16.7361 16.7361 17.2496 17.2496 17.4050 17.4050 17.8296 17.8296 18.0952 18.0952 18.5464 18.5464 18.8207 18.8207 20.1960 20.1960 20.4502 20.4502 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 0.4665 0.4665 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 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 5938 PWs) bands (ev): -75.3607 -75.3607 -75.3324 -75.3324 -75.3302 -75.3302 -75.3302 -75.3302 -42.2066 -42.2066 -42.2026 -42.2026 -42.1972 -42.1972 -42.1127 -42.1127 -28.9825 -28.9825 -28.8491 -28.8491 -28.7183 -28.7183 -28.7167 -28.7167 -28.4990 -28.4990 -28.4900 -28.4900 -28.4589 -28.4589 -28.4544 -28.4544 -18.0614 -18.0614 -17.9153 -17.9153 -1.1271 -1.1271 -0.7914 -0.7914 -0.0538 -0.0538 -0.0371 -0.0371 0.3860 0.3860 0.4102 0.4102 8.6801 8.6801 11.2169 11.2169 11.4079 11.4079 11.4528 11.4528 11.5058 11.5058 12.4881 12.4881 12.6066 12.6066 12.8337 12.8337 13.0212 13.0212 13.4638 13.4638 14.8175 14.8175 14.9945 14.9945 15.2354 15.2354 15.2657 15.2657 15.4548 15.4548 15.7115 15.7115 15.8064 15.8064 15.9481 15.9481 16.1387 16.1387 16.4624 16.4624 16.5987 16.5987 16.9641 16.9641 17.2899 17.2899 17.6901 17.6901 18.4845 18.4845 18.7559 18.7559 18.8523 18.8523 20.1906 20.1906 20.4276 20.4276 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 0.2572 0.2572 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 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 5937 PWs) bands (ev): -75.3573 -75.3573 -75.3357 -75.3357 -75.3302 -75.3302 -75.3301 -75.3301 -42.2059 -42.2059 -42.2026 -42.2026 -42.1874 -42.1874 -42.1228 -42.1228 -28.9559 -28.9559 -28.8353 -28.8353 -28.7268 -28.7268 -28.6856 -28.6856 -28.5392 -28.5392 -28.5028 -28.5028 -28.4730 -28.4730 -28.4555 -28.4555 -18.0433 -18.0433 -17.9327 -17.9327 -1.0976 -1.0976 -0.8621 -0.8621 -0.0828 -0.0828 0.0488 0.0488 0.3337 0.3337 0.4378 0.4378 9.2096 9.2096 11.3131 11.3131 11.7093 11.7093 11.7891 11.7891 11.9115 11.9115 12.5880 12.5880 12.6918 12.6918 12.8970 12.8970 13.1746 13.1746 13.5887 13.5887 14.1765 14.1765 14.4462 14.4462 14.5822 14.5822 14.8139 14.8139 14.9324 14.9324 15.1443 15.1443 15.3724 15.3724 15.6355 15.6355 15.9043 15.9043 16.0906 16.0906 16.4721 16.4721 17.0147 17.0147 17.2246 17.2246 18.0480 18.0480 18.9974 18.9974 19.2416 19.2416 19.4473 19.4473 20.0324 20.0324 20.2112 20.2112 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 0.9224 0.9224 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 0.1925-0.6804 ( 5918 PWs) bands (ev): -75.3536 -75.3536 -75.3394 -75.3394 -75.3301 -75.3301 -75.3301 -75.3301 -42.2055 -42.2055 -42.2025 -42.2025 -42.1762 -42.1762 -42.1340 -42.1340 -28.9372 -28.9372 -28.8016 -28.8016 -28.7499 -28.7499 -28.6501 -28.6501 -28.5778 -28.5778 -28.5259 -28.5259 -28.4805 -28.4805 -28.4550 -28.4550 -18.0233 -18.0233 -17.9522 -17.9522 -1.0656 -1.0656 -0.9276 -0.9276 -0.1094 -0.1094 0.1382 0.1382 0.2750 0.2750 0.4642 0.4642 9.7714 9.7714 11.5822 11.5822 11.9731 11.9731 12.0475 12.0475 12.3697 12.3697 12.4791 12.4791 12.9289 12.9289 13.0271 13.0271 13.2918 13.2918 13.5522 13.5522 13.5815 13.5815 13.8614 13.8614 13.9621 13.9621 14.1746 14.1746 14.4346 14.4346 14.8348 14.8348 15.2612 15.2612 15.4834 15.4834 15.8204 15.8204 15.8843 15.8843 16.2392 16.2392 17.1556 17.1556 17.3426 17.3426 18.3951 18.3951 19.1836 19.1836 19.6927 19.6927 19.7440 19.7440 19.8813 19.8813 20.4254 20.4254 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 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 = 0.0000 0.1925-0.4763 ( 5929 PWs) bands (ev): -75.3547 -75.3547 -75.3384 -75.3384 -75.3301 -75.3301 -75.3301 -75.3301 -42.2057 -42.2057 -42.2025 -42.2025 -42.1795 -42.1795 -42.1308 -42.1308 -28.9429 -28.9429 -28.8079 -28.8079 -28.7478 -28.7478 -28.6577 -28.6577 -28.5702 -28.5702 -28.5152 -28.5152 -28.4813 -28.4813 -28.4542 -28.4542 -18.0291 -18.0291 -17.9465 -17.9465 -1.0757 -1.0757 -0.9099 -0.9099 -0.1103 -0.1103 0.1335 0.1335 0.2748 0.2748 0.4633 0.4633 9.6161 9.6161 11.5924 11.5924 11.8651 11.8651 11.9329 11.9329 12.2727 12.2727 12.4756 12.4756 12.8557 12.8557 12.9617 12.9617 13.2433 13.2433 13.5272 13.5272 13.7050 13.7050 13.9158 13.9158 14.1716 14.1716 14.4397 14.4397 14.5935 14.5935 14.9844 14.9844 15.3322 15.3322 15.4890 15.4890 15.8368 15.8368 15.9125 15.9125 16.3301 16.3301 17.0463 17.0463 17.2781 17.2781 18.5554 18.5554 19.0856 19.0856 19.5256 19.5256 19.7269 19.7269 19.9162 19.9162 20.1558 20.1558 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 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 ( 5937 PWs) bands (ev): -75.3588 -75.3588 -75.3343 -75.3343 -75.3302 -75.3302 -75.3301 -75.3301 -42.2062 -42.2062 -42.2025 -42.2025 -42.1917 -42.1917 -42.1184 -42.1184 -28.9680 -28.9680 -28.8376 -28.8376 -28.7313 -28.7313 -28.6924 -28.6924 -28.5283 -28.5283 -28.4900 -28.4900 -28.4716 -28.4716 -28.4528 -28.4528 -18.0510 -18.0510 -17.9253 -17.9253 -1.1102 -1.1102 -0.8345 -0.8345 -0.0911 -0.0911 0.0429 0.0429 0.3343 0.3343 0.4397 0.4397 8.9858 8.9858 11.3843 11.3843 11.5396 11.5396 11.5801 11.5801 11.7418 11.7418 12.5886 12.5886 12.6393 12.6393 12.8122 12.8122 13.1041 13.1041 13.5336 13.5336 14.4124 14.4124 14.6556 14.6556 14.8135 14.8135 15.0468 15.0468 15.1399 15.1399 15.2517 15.2517 15.5446 15.5446 15.7878 15.7878 15.9933 15.9933 16.3722 16.3722 16.6593 16.6593 16.8565 16.8565 17.2472 17.2472 18.1190 18.1190 18.6578 18.6578 19.0279 19.0279 19.3171 19.3171 20.0266 20.0266 20.2002 20.2002 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 5924 PWs) bands (ev): -75.3573 -75.3573 -75.3357 -75.3357 -75.3301 -75.3301 -75.3301 -75.3301 -42.2062 -42.2062 -42.2023 -42.2023 -42.1874 -42.1874 -42.1227 -42.1227 -28.9604 -28.9604 -28.8224 -28.8224 -28.7395 -28.7395 -28.6776 -28.6776 -28.5452 -28.5452 -28.5108 -28.5108 -28.4665 -28.4665 -28.4516 -28.4516 -18.0431 -18.0431 -17.9329 -17.9329 -1.0954 -1.0954 -0.8678 -0.8678 -0.0996 -0.0996 0.0803 0.0803 0.3121 0.3121 0.4485 0.4485 9.2152 9.2152 11.4979 11.4979 11.6329 11.6329 11.6970 11.6970 11.9574 11.9574 12.5924 12.5924 12.8040 12.8040 12.8374 12.8374 13.2045 13.2045 13.5531 13.5531 14.0971 14.0971 14.3143 14.3143 14.4665 14.4665 14.6077 14.6077 14.8397 14.8397 15.0808 15.0808 15.5193 15.5193 15.5463 15.5463 15.9811 15.9811 16.1058 16.1058 16.4123 16.4123 17.5126 17.5126 18.0901 18.0901 18.1060 18.1060 18.4819 18.4819 19.1243 19.1243 19.3869 19.3869 19.8882 19.8882 20.1133 20.1133 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 0.7958 0.7958 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 0.0680 ( 5937 PWs) bands (ev): -75.3573 -75.3573 -75.3357 -75.3357 -75.3302 -75.3302 -75.3301 -75.3301 -42.2059 -42.2059 -42.2026 -42.2026 -42.1874 -42.1874 -42.1228 -42.1228 -28.9559 -28.9559 -28.8353 -28.8353 -28.7268 -28.7268 -28.6856 -28.6856 -28.5392 -28.5392 -28.5028 -28.5028 -28.4730 -28.4730 -28.4555 -28.4555 -18.0433 -18.0433 -17.9327 -17.9327 -1.0976 -1.0976 -0.8621 -0.8621 -0.0828 -0.0828 0.0488 0.0488 0.3337 0.3337 0.4378 0.4378 9.2096 9.2096 11.3131 11.3131 11.7093 11.7093 11.7891 11.7891 11.9115 11.9115 12.5880 12.5880 12.6918 12.6918 12.8970 12.8970 13.1746 13.1746 13.5887 13.5887 14.1765 14.1765 14.4462 14.4462 14.5822 14.5822 14.8139 14.8139 14.9324 14.9324 15.1443 15.1443 15.3724 15.3724 15.6355 15.6355 15.9043 15.9043 16.0906 16.0906 16.4721 16.4721 17.0147 17.0147 17.2246 17.2246 18.0480 18.0480 18.9974 18.9974 19.2416 19.2416 19.4473 19.4473 20.0324 20.0324 20.2112 20.2112 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 0.9224 0.9224 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 0.2722 ( 5926 PWs) bands (ev): -75.3547 -75.3547 -75.3383 -75.3383 -75.3302 -75.3302 -75.3302 -75.3302 -42.2051 -42.2051 -42.2031 -42.2031 -42.1795 -42.1795 -42.1306 -42.1306 -28.9304 -28.9304 -28.8455 -28.8455 -28.6940 -28.6940 -28.6933 -28.6933 -28.5469 -28.5469 -28.5312 -28.5312 -28.4703 -28.4703 -28.4655 -28.4655 -18.0295 -18.0295 -17.9461 -17.9461 -1.0755 -1.0755 -0.9031 -0.9031 -0.0274 -0.0274 -0.0050 -0.0050 0.3732 0.3732 0.4114 0.4114 9.6006 9.6006 11.1481 11.1481 12.0943 12.0943 12.1034 12.1034 12.1702 12.1702 12.6062 12.6062 12.7443 12.7443 13.1059 13.1059 13.2862 13.2862 13.6800 13.6800 13.7882 13.7882 14.1790 14.1790 14.4844 14.4844 14.5119 14.5119 14.5843 14.5843 14.9231 14.9231 15.1533 15.1533 15.2247 15.2247 15.7758 15.7758 15.9120 15.9120 16.0404 16.0404 16.4797 16.4797 17.3255 17.3255 18.1874 18.1874 19.3505 19.3505 19.4933 19.4933 19.7644 19.7644 20.2200 20.2200 20.3674 20.3674 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 0.9979 0.9979 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 ( 5918 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3302 -75.3302 -75.3301 -75.3301 -42.2048 -42.2048 -42.2032 -42.2032 -42.1673 -42.1673 -42.1429 -42.1429 -28.9096 -28.9096 -28.8357 -28.8357 -28.7155 -28.7155 -28.6501 -28.6501 -28.5816 -28.5816 -28.5385 -28.5385 -28.4876 -28.4876 -28.4616 -28.4616 -18.0082 -18.0082 -17.9669 -17.9669 -1.0451 -1.0451 -0.9563 -0.9563 -0.0821 -0.0821 0.0815 0.0815 0.3256 0.3256 0.4491 0.4491 10.1959 10.1959 11.1059 11.1059 12.2464 12.2464 12.4643 12.4643 12.5544 12.5544 12.7779 12.7779 12.8403 12.8403 13.0291 13.0291 13.2441 13.2441 13.5316 13.5316 13.6467 13.6467 13.7529 13.7529 14.0214 14.0214 14.1967 14.1967 14.3574 14.3574 14.5483 14.5483 14.8999 14.8999 15.2068 15.2068 15.6035 15.6035 15.7237 15.7237 16.0407 16.0407 16.3758 16.3758 17.4218 17.4218 18.0891 18.0891 19.5410 19.5410 19.8062 19.8062 20.1707 20.1707 20.4021 20.4021 20.5506 20.5506 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 0.9979 0.9979 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 ( 5926 PWs) bands (ev): -75.3506 -75.3506 -75.3425 -75.3425 -75.3302 -75.3302 -75.3301 -75.3301 -42.2051 -42.2051 -42.2028 -42.2028 -42.1674 -42.1674 -42.1429 -42.1429 -28.9191 -28.9191 -28.8052 -28.8052 -28.7483 -28.7483 -28.6351 -28.6351 -28.5909 -28.5909 -28.5213 -28.5213 -28.5027 -28.5027 -28.4576 -28.4576 -18.0081 -18.0081 -17.9671 -17.9671 -1.0502 -1.0502 -0.9548 -0.9548 -0.1146 -0.1146 0.1683 0.1683 0.2528 0.2528 0.4731 0.4731 10.1998 10.1998 11.4185 11.4185 12.1729 12.1729 12.2651 12.2651 12.4705 12.4705 12.6497 12.6497 12.8407 12.8407 12.9017 12.9017 13.0640 13.0640 13.3680 13.3680 13.5254 13.5254 13.8986 13.8986 14.1072 14.1072 14.3117 14.3117 14.6258 14.6258 14.7149 14.7149 15.0896 15.0896 15.2781 15.2781 15.4546 15.4546 15.5826 15.5826 16.1977 16.1977 16.5074 16.5074 17.1002 17.1002 18.4294 18.4294 19.4621 19.4621 19.8974 19.8974 20.0068 20.0068 20.1508 20.1508 20.9996 20.9996 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 0.0045 0.0045 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 ( 5929 PWs) bands (ev): -75.3547 -75.3547 -75.3384 -75.3384 -75.3301 -75.3301 -75.3301 -75.3301 -42.2057 -42.2057 -42.2025 -42.2025 -42.1795 -42.1795 -42.1308 -42.1308 -28.9429 -28.9429 -28.8079 -28.8079 -28.7478 -28.7478 -28.6577 -28.6577 -28.5702 -28.5702 -28.5152 -28.5152 -28.4813 -28.4813 -28.4542 -28.4542 -18.0291 -18.0291 -17.9465 -17.9465 -1.0757 -1.0757 -0.9099 -0.9099 -0.1103 -0.1103 0.1335 0.1335 0.2748 0.2748 0.4633 0.4633 9.6161 9.6161 11.5924 11.5924 11.8651 11.8651 11.9329 11.9329 12.2727 12.2727 12.4756 12.4756 12.8557 12.8557 12.9617 12.9617 13.2433 13.2433 13.5272 13.5272 13.7050 13.7050 13.9158 13.9158 14.1716 14.1716 14.4397 14.4397 14.5935 14.5935 14.9844 14.9844 15.3322 15.3322 15.4890 15.4890 15.8368 15.8368 15.9125 15.9125 16.3301 16.3301 17.0463 17.0463 17.2781 17.2781 18.5554 18.5554 19.0857 19.0857 19.5256 19.5256 19.7269 19.7269 19.9162 19.9162 20.1558 20.1558 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 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 ( 5936 PWs) bands (ev): -75.3547 -75.3547 -75.3384 -75.3384 -75.3301 -75.3301 -75.3301 -75.3301 -42.2060 -42.2060 -42.2023 -42.2023 -42.1794 -42.1794 -42.1309 -42.1309 -28.9480 -28.9480 -28.7855 -28.7855 -28.7630 -28.7630 -28.6535 -28.6535 -28.5731 -28.5731 -28.5342 -28.5342 -28.4679 -28.4679 -28.4519 -28.4519 -18.0287 -18.0287 -17.9469 -17.9469 -1.0685 -1.0685 -0.9206 -0.9206 -0.1084 -0.1084 0.1302 0.1302 0.2825 0.2825 0.4600 0.4600 9.6050 9.6050 11.7510 11.7510 11.8396 11.8396 12.0508 12.0508 12.1440 12.1440 12.4292 12.4292 13.0545 13.0545 13.1787 13.1787 13.4040 13.4040 13.4873 13.4873 13.5966 13.5966 13.8425 13.8425 13.8912 13.8912 14.0050 14.0050 14.2862 14.2862 14.7986 14.7986 15.4152 15.4152 15.5133 15.5133 15.8284 15.8284 16.1004 16.1004 16.3591 16.3591 17.7423 17.7423 18.0893 18.0893 18.3941 18.3941 18.6624 18.6624 19.4967 19.4967 19.6237 19.6237 19.6869 19.6869 19.9611 19.9611 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 0.8525 0.8525 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 ( 5918 PWs) bands (ev): -75.3536 -75.3536 -75.3394 -75.3394 -75.3301 -75.3301 -75.3301 -75.3301 -42.2055 -42.2055 -42.2025 -42.2025 -42.1762 -42.1762 -42.1340 -42.1340 -28.9372 -28.9372 -28.8016 -28.8016 -28.7499 -28.7499 -28.6501 -28.6501 -28.5778 -28.5778 -28.5259 -28.5259 -28.4805 -28.4805 -28.4550 -28.4550 -18.0233 -18.0233 -17.9522 -17.9522 -1.0656 -1.0656 -0.9276 -0.9276 -0.1094 -0.1094 0.1382 0.1382 0.2750 0.2750 0.4642 0.4642 9.7714 9.7714 11.5822 11.5822 11.9731 11.9731 12.0475 12.0475 12.3697 12.3697 12.4791 12.4791 12.9289 12.9289 13.0271 13.0271 13.2918 13.2918 13.5522 13.5522 13.5815 13.5815 13.8614 13.8614 13.9621 13.9621 14.1746 14.1746 14.4346 14.4346 14.8348 14.8348 15.2612 15.2612 15.4834 15.4834 15.8203 15.8203 15.8843 15.8843 16.2392 16.2392 17.1556 17.1556 17.3426 17.3426 18.3951 18.3951 19.1836 19.1836 19.6927 19.6927 19.7440 19.7440 19.8813 19.8813 20.4254 20.4254 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 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 = 0.0000-0.5774 0.6124 ( 5918 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3302 -75.3302 -75.3301 -75.3301 -42.2048 -42.2048 -42.2032 -42.2032 -42.1673 -42.1673 -42.1429 -42.1429 -28.9096 -28.9096 -28.8357 -28.8357 -28.7155 -28.7155 -28.6501 -28.6501 -28.5816 -28.5816 -28.5385 -28.5385 -28.4876 -28.4876 -28.4616 -28.4616 -18.0082 -18.0082 -17.9669 -17.9669 -1.0451 -1.0451 -0.9563 -0.9563 -0.0821 -0.0821 0.0815 0.0815 0.3256 0.3256 0.4491 0.4491 10.1959 10.1959 11.1059 11.1059 12.2464 12.2464 12.4643 12.4643 12.5544 12.5544 12.7779 12.7779 12.8403 12.8403 13.0291 13.0291 13.2441 13.2441 13.5316 13.5316 13.6467 13.6467 13.7529 13.7529 14.0214 14.0214 14.1967 14.1967 14.3574 14.3574 14.5483 14.5483 14.8999 14.8999 15.2068 15.2068 15.6035 15.6035 15.7237 15.7237 16.0407 16.0407 16.3758 16.3758 17.4218 17.4218 18.0891 18.0891 19.5410 19.5410 19.8062 19.8062 20.1707 20.1707 20.4021 20.4021 20.5506 20.5506 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 0.9979 0.9979 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 ( 5914 PWs) bands (ev): -75.3465 -75.3465 -75.3465 -75.3465 -75.3302 -75.3302 -75.3302 -75.3302 -42.2040 -42.2040 -42.2040 -42.2040 -42.1550 -42.1550 -42.1550 -42.1550 -28.8739 -28.8739 -28.8739 -28.8739 -28.6725 -28.6725 -28.6725 -28.6725 -28.5714 -28.5714 -28.5714 -28.5714 -28.4729 -28.4729 -28.4729 -28.4729 -17.9875 -17.9875 -17.9875 -17.9875 -1.0027 -1.0027 -1.0027 -1.0027 -0.0106 -0.0106 -0.0106 -0.0106 0.3987 0.3987 0.3987 0.3987 10.6651 10.6651 10.6651 10.6651 12.5032 12.5032 12.5032 12.5032 12.8134 12.8134 12.8134 12.8134 13.1529 13.1529 13.1529 13.1529 13.3529 13.3529 13.3529 13.3529 13.7210 13.7210 13.7210 13.7210 13.9050 13.9050 13.9050 13.9050 14.2660 14.2660 14.2660 14.2660 14.7035 14.7035 14.7035 14.7035 15.6439 15.6439 15.6439 15.6439 16.1076 16.1076 16.1076 16.1076 17.8428 17.8428 17.8428 17.8428 19.6636 19.6636 19.6636 19.6636 20.5344 20.5344 20.5344 20.5344 21.1141 21.1141 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 0.7724 0.7724 0.7724 0.7724 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 ( 5937 PWs) bands (ev): -75.3573 -75.3573 -75.3357 -75.3357 -75.3302 -75.3302 -75.3301 -75.3301 -42.2059 -42.2059 -42.2026 -42.2026 -42.1874 -42.1874 -42.1228 -42.1228 -28.9559 -28.9559 -28.8353 -28.8353 -28.7268 -28.7268 -28.6856 -28.6856 -28.5392 -28.5392 -28.5028 -28.5028 -28.4730 -28.4730 -28.4555 -28.4555 -18.0433 -18.0433 -17.9327 -17.9327 -1.0976 -1.0976 -0.8621 -0.8621 -0.0828 -0.0828 0.0488 0.0488 0.3337 0.3337 0.4378 0.4378 9.2096 9.2096 11.3131 11.3131 11.7093 11.7093 11.7891 11.7891 11.9115 11.9115 12.5880 12.5880 12.6918 12.6918 12.8970 12.8970 13.1746 13.1746 13.5887 13.5887 14.1765 14.1765 14.4462 14.4462 14.5822 14.5822 14.8139 14.8139 14.9324 14.9324 15.1443 15.1443 15.3724 15.3724 15.6355 15.6355 15.9043 15.9043 16.0906 16.0906 16.4721 16.4721 17.0147 17.0147 17.2246 17.2246 18.0480 18.0480 18.9974 18.9974 19.2416 19.2416 19.4473 19.4473 20.0324 20.0324 20.2112 20.2112 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 0.9224 0.9224 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 0.2887 0.0000 ( 5937 PWs) bands (ev): -75.3588 -75.3588 -75.3343 -75.3343 -75.3302 -75.3302 -75.3301 -75.3301 -42.2062 -42.2062 -42.2025 -42.2025 -42.1917 -42.1917 -42.1184 -42.1184 -28.9680 -28.9680 -28.8376 -28.8376 -28.7313 -28.7313 -28.6924 -28.6924 -28.5283 -28.5283 -28.4900 -28.4900 -28.4716 -28.4716 -28.4528 -28.4528 -18.0510 -18.0510 -17.9253 -17.9253 -1.1102 -1.1102 -0.8345 -0.8345 -0.0911 -0.0911 0.0429 0.0429 0.3343 0.3343 0.4397 0.4397 8.9858 8.9858 11.3843 11.3843 11.5397 11.5397 11.5801 11.5801 11.7418 11.7418 12.5886 12.5886 12.6393 12.6393 12.8122 12.8122 13.1041 13.1041 13.5336 13.5336 14.4124 14.4124 14.6556 14.6556 14.8135 14.8135 15.0468 15.0468 15.1399 15.1399 15.2517 15.2517 15.5446 15.5446 15.7878 15.7878 15.9933 15.9933 16.3722 16.3722 16.6593 16.6593 16.8565 16.8565 17.2472 17.2472 18.1190 18.1190 18.6578 18.6578 19.0279 19.0279 19.3171 19.3171 20.0266 20.0266 20.2002 20.2002 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 5935 PWs) bands (ev): -75.3536 -75.3536 -75.3395 -75.3395 -75.3302 -75.3302 -75.3301 -75.3301 -42.2053 -42.2053 -42.2028 -42.2028 -42.1764 -42.1764 -42.1339 -42.1339 -28.9310 -28.9310 -28.8226 -28.8226 -28.7333 -28.7333 -28.6575 -28.6575 -28.5723 -28.5723 -28.5128 -28.5128 -28.4915 -28.4915 -28.4574 -28.4574 -18.0236 -18.0236 -17.9519 -17.9519 -1.0694 -1.0694 -0.9203 -0.9203 -0.0998 -0.0998 0.1102 0.1102 0.2956 0.2956 0.4582 0.4582 9.7802 9.7802 11.3440 11.3440 12.0139 12.0139 12.1409 12.1409 12.3311 12.3311 12.6497 12.6497 12.7470 12.7470 13.0328 13.0328 13.1471 13.1471 13.5185 13.5185 13.7439 13.7439 13.9419 13.9419 14.1803 14.1803 14.4800 14.4800 14.6189 14.6189 14.8213 14.8213 15.1477 15.1477 15.4386 15.4386 15.6672 15.6672 15.8764 15.8764 16.1376 16.1376 16.8433 16.8433 17.1871 17.1871 18.0379 18.0379 19.5568 19.5568 19.6597 19.6597 19.9183 19.9183 20.0365 20.0365 20.2753 20.2753 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 0.2729 0.2729 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 ( 5922 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3301 -75.3301 -75.3301 -75.3301 -42.2051 -42.2051 -42.2028 -42.2028 -42.1673 -42.1673 -42.1429 -42.1429 -28.9190 -28.9190 -28.8051 -28.8051 -28.7484 -28.7484 -28.6351 -28.6351 -28.5909 -28.5909 -28.5214 -28.5214 -28.5027 -28.5027 -28.4576 -28.4576 -18.0081 -18.0081 -17.9671 -17.9671 -1.0498 -1.0498 -0.9553 -0.9553 -0.1144 -0.1144 0.1671 0.1671 0.2541 0.2541 0.4728 0.4728 10.2098 10.2098 11.3632 11.3632 12.2064 12.2064 12.2758 12.2758 12.3968 12.3968 12.7191 12.7191 12.8077 12.8077 12.9435 12.9435 13.1779 13.1779 13.4357 13.4357 13.5948 13.5948 13.7438 13.7438 14.0375 14.0375 14.2011 14.2011 14.5420 14.5420 14.7691 14.7691 14.9809 14.9809 15.3402 15.3402 15.4833 15.4833 15.6887 15.6887 16.1592 16.1592 16.6637 16.6637 17.2489 17.2489 18.0025 18.0025 19.7480 19.7480 19.8142 19.8142 19.9740 19.9740 20.0994 20.0994 21.0538 21.0538 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 0.0714 0.0714 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 ( 5918 PWs) bands (ev): -75.3536 -75.3536 -75.3394 -75.3394 -75.3301 -75.3301 -75.3301 -75.3301 -42.2055 -42.2055 -42.2025 -42.2025 -42.1762 -42.1762 -42.1340 -42.1340 -28.9372 -28.9372 -28.8016 -28.8016 -28.7499 -28.7499 -28.6501 -28.6501 -28.5778 -28.5778 -28.5259 -28.5259 -28.4805 -28.4805 -28.4550 -28.4550 -18.0233 -18.0233 -17.9522 -17.9522 -1.0656 -1.0656 -0.9276 -0.9276 -0.1094 -0.1094 0.1382 0.1382 0.2750 0.2750 0.4642 0.4642 9.7714 9.7714 11.5822 11.5822 11.9731 11.9731 12.0475 12.0475 12.3697 12.3697 12.4791 12.4791 12.9289 12.9289 13.0271 13.0271 13.2918 13.2918 13.5522 13.5522 13.5815 13.5815 13.8614 13.8614 13.9621 13.9621 14.1746 14.1746 14.4346 14.4346 14.8348 14.8348 15.2612 15.2612 15.4834 15.4834 15.8203 15.8203 15.8843 15.8843 16.2392 16.2392 17.1556 17.1556 17.3426 17.3426 18.3951 18.3951 19.1836 19.1836 19.6927 19.6927 19.7440 19.7440 19.8813 19.8813 20.4254 20.4254 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 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 0.3402 ( 5929 PWs) bands (ev): -75.3547 -75.3547 -75.3384 -75.3384 -75.3301 -75.3301 -75.3301 -75.3301 -42.2057 -42.2057 -42.2025 -42.2025 -42.1795 -42.1795 -42.1308 -42.1308 -28.9429 -28.9429 -28.8079 -28.8079 -28.7478 -28.7478 -28.6577 -28.6577 -28.5702 -28.5702 -28.5152 -28.5152 -28.4813 -28.4813 -28.4542 -28.4542 -18.0291 -18.0291 -17.9465 -17.9465 -1.0757 -1.0757 -0.9099 -0.9099 -0.1103 -0.1103 0.1335 0.1335 0.2748 0.2748 0.4633 0.4633 9.6161 9.6161 11.5924 11.5924 11.8651 11.8651 11.9329 11.9329 12.2727 12.2727 12.4756 12.4756 12.8557 12.8557 12.9617 12.9617 13.2433 13.2433 13.5272 13.5272 13.7050 13.7050 13.9158 13.9158 14.1716 14.1716 14.4397 14.4397 14.5935 14.5935 14.9844 14.9844 15.3322 15.3322 15.4890 15.4890 15.8368 15.8368 15.9125 15.9125 16.3301 16.3301 17.0463 17.0463 17.2781 17.2781 18.5554 18.5554 19.0856 19.0856 19.5256 19.5256 19.7269 19.7269 19.9162 19.9162 20.1558 20.1558 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 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 ( 5935 PWs) bands (ev): -75.3536 -75.3536 -75.3395 -75.3395 -75.3302 -75.3302 -75.3301 -75.3301 -42.2053 -42.2053 -42.2028 -42.2028 -42.1764 -42.1764 -42.1339 -42.1339 -28.9310 -28.9310 -28.8226 -28.8226 -28.7333 -28.7333 -28.6575 -28.6575 -28.5723 -28.5723 -28.5128 -28.5128 -28.4915 -28.4915 -28.4574 -28.4574 -18.0236 -18.0236 -17.9519 -17.9519 -1.0694 -1.0694 -0.9203 -0.9203 -0.0998 -0.0998 0.1102 0.1102 0.2956 0.2956 0.4582 0.4582 9.7802 9.7802 11.3440 11.3440 12.0139 12.0139 12.1409 12.1409 12.3311 12.3311 12.6497 12.6497 12.7470 12.7470 13.0328 13.0328 13.1471 13.1471 13.5185 13.5185 13.7439 13.7439 13.9419 13.9419 14.1803 14.1803 14.4800 14.4800 14.6189 14.6189 14.8213 14.8213 15.1477 15.1477 15.4386 15.4386 15.6672 15.6672 15.8764 15.8764 16.1376 16.1376 16.8433 16.8433 17.1871 17.1871 18.0379 18.0379 19.5568 19.5568 19.6597 19.6597 19.9183 19.9183 20.0365 20.0365 20.2753 20.2753 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 0.2730 0.2730 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 ( 5918 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3302 -75.3302 -75.3301 -75.3301 -42.2048 -42.2048 -42.2032 -42.2032 -42.1673 -42.1673 -42.1429 -42.1429 -28.9096 -28.9096 -28.8357 -28.8357 -28.7155 -28.7155 -28.6501 -28.6501 -28.5816 -28.5816 -28.5385 -28.5385 -28.4876 -28.4876 -28.4616 -28.4616 -18.0082 -18.0082 -17.9669 -17.9669 -1.0451 -1.0451 -0.9563 -0.9563 -0.0821 -0.0821 0.0815 0.0815 0.3256 0.3256 0.4491 0.4491 10.1959 10.1959 11.1059 11.1059 12.2464 12.2464 12.4643 12.4643 12.5544 12.5544 12.7779 12.7779 12.8403 12.8403 13.0291 13.0291 13.2441 13.2441 13.5316 13.5316 13.6467 13.6467 13.7529 13.7529 14.0214 14.0214 14.1967 14.1967 14.3574 14.3574 14.5483 14.5483 14.8999 14.8999 15.2068 15.2068 15.6035 15.6035 15.7237 15.7237 16.0407 16.0407 16.3758 16.3758 17.4218 17.4218 18.0891 18.0891 19.5410 19.5410 19.8062 19.8062 20.1707 20.1707 20.4021 20.4021 20.5506 20.5506 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 0.9979 0.9979 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 ( 5922 PWs) bands (ev): -75.3465 -75.3465 -75.3465 -75.3465 -75.3301 -75.3301 -75.3301 -75.3301 -42.2047 -42.2047 -42.2032 -42.2032 -42.1557 -42.1557 -42.1545 -42.1545 -28.9034 -28.9034 -28.8266 -28.8266 -28.7279 -28.7279 -28.6331 -28.6331 -28.5932 -28.5932 -28.5367 -28.5367 -28.4998 -28.4998 -28.4606 -28.4606 -17.9877 -17.9877 -17.9874 -17.9874 -1.0315 -1.0315 -0.9778 -0.9778 -0.1010 -0.1010 0.1234 0.1234 0.2953 0.2953 0.4648 0.4648 10.7562 10.7562 10.7698 10.7698 12.3316 12.3316 12.4188 12.4188 12.6212 12.6212 12.7934 12.7934 12.9183 12.9183 13.0219 13.0219 13.3284 13.3284 13.4095 13.4095 13.6104 13.6104 13.6265 13.6265 13.8734 13.8734 14.2001 14.2001 14.2741 14.2741 14.5860 14.5860 14.8010 14.8010 15.1964 15.1964 15.4766 15.4766 15.6239 15.6239 16.2008 16.2008 16.2575 16.2575 17.5461 17.5461 17.6989 17.6989 19.7976 19.7976 19.8717 19.8717 20.2091 20.2091 20.3245 20.3245 21.3014 21.3014 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 0.0036 0.0036 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 k = 0.1667-0.6736-0.0680 ( 5922 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3301 -75.3301 -75.3301 -75.3301 -42.2051 -42.2051 -42.2028 -42.2028 -42.1673 -42.1673 -42.1429 -42.1429 -28.9190 -28.9190 -28.8051 -28.8051 -28.7484 -28.7484 -28.6351 -28.6351 -28.5909 -28.5909 -28.5214 -28.5214 -28.5027 -28.5027 -28.4576 -28.4576 -18.0081 -18.0081 -17.9671 -17.9671 -1.0498 -1.0498 -0.9553 -0.9553 -0.1144 -0.1144 0.1671 0.1671 0.2541 0.2541 0.4728 0.4728 10.2098 10.2098 11.3632 11.3632 12.2064 12.2064 12.2758 12.2758 12.3968 12.3968 12.7191 12.7191 12.8077 12.8077 12.9435 12.9435 13.1779 13.1779 13.4357 13.4357 13.5948 13.5948 13.7438 13.7438 14.0375 14.0375 14.2011 14.2011 14.5420 14.5420 14.7691 14.7691 14.9809 14.9809 15.3402 15.3402 15.4833 15.4833 15.6887 15.6887 16.1592 16.1592 16.6637 16.6637 17.2489 17.2489 18.0025 18.0025 19.7480 19.7480 19.8142 19.8142 19.9740 19.9740 20.0994 20.0994 21.0538 21.0538 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 0.0714 0.0714 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 ( 5926 PWs) bands (ev): -75.3506 -75.3506 -75.3425 -75.3425 -75.3302 -75.3302 -75.3301 -75.3301 -42.2051 -42.2051 -42.2028 -42.2028 -42.1674 -42.1674 -42.1429 -42.1429 -28.9191 -28.9191 -28.8052 -28.8052 -28.7483 -28.7483 -28.6351 -28.6351 -28.5909 -28.5909 -28.5213 -28.5213 -28.5027 -28.5027 -28.4576 -28.4576 -18.0081 -18.0081 -17.9671 -17.9671 -1.0502 -1.0502 -0.9548 -0.9548 -0.1147 -0.1147 0.1683 0.1683 0.2528 0.2528 0.4731 0.4731 10.1998 10.1998 11.4185 11.4185 12.1729 12.1729 12.2651 12.2651 12.4705 12.4705 12.6497 12.6497 12.8407 12.8407 12.9017 12.9017 13.0640 13.0640 13.3680 13.3680 13.5254 13.5254 13.8986 13.8986 14.1072 14.1072 14.3117 14.3117 14.6258 14.6258 14.7149 14.7149 15.0896 15.0896 15.2781 15.2781 15.4546 15.4546 15.5826 15.5826 16.1977 16.1977 16.5074 16.5074 17.1002 17.1002 18.4294 18.4294 19.4621 19.4621 19.8974 19.8974 20.0068 20.0068 20.1508 20.1508 20.9996 20.9996 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 0.0045 0.0045 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 ( 5922 PWs) bands (ev): -75.3506 -75.3506 -75.3424 -75.3424 -75.3301 -75.3301 -75.3301 -75.3301 -42.2051 -42.2051 -42.2028 -42.2028 -42.1673 -42.1673 -42.1429 -42.1429 -28.9190 -28.9190 -28.8051 -28.8051 -28.7484 -28.7484 -28.6351 -28.6351 -28.5909 -28.5909 -28.5214 -28.5214 -28.5027 -28.5027 -28.4576 -28.4576 -18.0081 -18.0081 -17.9671 -17.9671 -1.0498 -1.0498 -0.9553 -0.9553 -0.1144 -0.1144 0.1671 0.1671 0.2541 0.2541 0.4728 0.4728 10.2098 10.2098 11.3632 11.3632 12.2064 12.2064 12.2758 12.2758 12.3968 12.3968 12.7191 12.7191 12.8077 12.8077 12.9435 12.9435 13.1779 13.1779 13.4357 13.4357 13.5948 13.5948 13.7438 13.7438 14.0375 14.0375 14.2011 14.2011 14.5420 14.5420 14.7691 14.7691 14.9809 14.9809 15.3402 15.3402 15.4833 15.4833 15.6887 15.6887 16.1592 16.1592 16.6637 16.6637 17.2489 17.2489 18.0025 18.0025 19.7480 19.7480 19.8142 19.8142 19.9740 19.9740 20.0994 20.0994 21.0538 21.0538 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 0.0714 0.0714 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 16.1243 ev ! total energy = -1041.57760985 Ry Harris-Foulkes estimate = -1041.57760985 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -343.67840834 Ry hartree contribution = 210.74485773 Ry xc contribution = -189.55988409 Ry ewald contribution = -719.08374233 Ry smearing contrib. (-TS) = -0.00043282 Ry convergence has been achieved in 9 iterations Writing output data file SrIr2.save init_run : 3.44s CPU 3.56s WALL ( 1 calls) electrons : 108.49s CPU 109.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 92.31s CPU 93.28s WALL ( 10 calls) sum_band : 15.20s CPU 15.29s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.92s CPU 0.97s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.22s WALL ( 672 calls) cegterg : 89.01s CPU 89.87s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.29s WALL ( 320 calls) addusdens : 0.54s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 60.39s CPU 60.96s WALL ( 1185 calls) s_psi : 4.17s CPU 4.10s WALL ( 1185 calls) g_psi : 0.09s CPU 0.11s WALL ( 833 calls) cdiaghg : 17.22s CPU 17.52s WALL ( 1121 calls) cegterg:over : 3.62s CPU 3.56s WALL ( 833 calls) cegterg:upda : 2.32s CPU 2.37s WALL ( 833 calls) cegterg:last : 1.07s CPU 1.06s WALL ( 320 calls) cdiaghg:chol : 0.90s CPU 1.04s WALL ( 1121 calls) cdiaghg:inve : 0.79s CPU 0.77s WALL ( 1121 calls) cdiaghg:para : 1.40s CPU 1.37s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 51.87s CPU 52.39s WALL ( 1185 calls) h_psi:vnl : 8.30s CPU 8.37s WALL ( 1185 calls) add_vuspsi : 4.55s CPU 4.59s WALL ( 1185 calls) General routines calbec : 5.20s CPU 5.25s WALL ( 1505 calls) fft : 0.09s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 58.82s CPU 59.13s WALL ( 418336 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 16.89s CPU 17.14s WALL ( 418720 calls) PWSCF : 1m57.16s CPU 2m 0.12s WALL This run was terminated on: 19:53:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=