Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:38 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 74 44 12 2505 1150 177 Max 75 45 13 2509 1166 180 Sum 2665 1585 451 90249 41703 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.1541 a.u. unit-cell volume = 740.2968 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 10.154073 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Hf 12.00 178.49000 Hf( 1.00) W 14.00 183.84000 W( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 90249 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41703 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 304, 96) NL pseudopotentials 0.47 Mb ( 152, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.00 Mb ( 577) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 304, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 79.99409, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 1.9 total cpu time spent up to now is 21.3 secs total energy = -883.39843699 Ry Harris-Foulkes estimate = -883.62979421 Ry estimated scf accuracy < 0.36265827 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 4.1 total cpu time spent up to now is 33.3 secs total energy = -883.29978146 Ry Harris-Foulkes estimate = -883.62360065 Ry estimated scf accuracy < 0.75952577 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 4.4 total cpu time spent up to now is 45.3 secs total energy = -883.47260966 Ry Harris-Foulkes estimate = -883.54612257 Ry estimated scf accuracy < 0.25234282 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 53.3 secs total energy = -883.50282007 Ry Harris-Foulkes estimate = -883.50365023 Ry estimated scf accuracy < 0.00201834 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 5.9 total cpu time spent up to now is 69.5 secs total energy = -883.50482687 Ry Harris-Foulkes estimate = -883.50522747 Ry estimated scf accuracy < 0.00157027 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 1.7 total cpu time spent up to now is 76.8 secs total energy = -883.50479996 Ry Harris-Foulkes estimate = -883.50490418 Ry estimated scf accuracy < 0.00037767 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 85.7 secs total energy = -883.50485868 Ry Harris-Foulkes estimate = -883.50487398 Ry estimated scf accuracy < 0.00006217 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 2.2 total cpu time spent up to now is 93.4 secs total energy = -883.50486454 Ry Harris-Foulkes estimate = -883.50486659 Ry estimated scf accuracy < 0.00000675 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 2.3 total cpu time spent up to now is 101.6 secs total energy = -883.50486540 Ry Harris-Foulkes estimate = -883.50486557 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.5 total cpu time spent up to now is 112.0 secs total energy = -883.50486550 Ry Harris-Foulkes estimate = -883.50486557 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.3 total cpu time spent up to now is 119.8 secs total energy = -883.50486552 Ry Harris-Foulkes estimate = -883.50486552 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 3.2 total cpu time spent up to now is 129.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -54.9016 -54.9016 -54.7487 -54.7487 -54.7487 -54.7487 -54.7487 -54.7487 -42.9226 -42.9226 -42.8983 -42.8983 -26.3539 -26.3539 -26.3216 -26.3216 -26.3215 -26.3215 -25.9778 -25.9778 -17.2652 -17.2652 -17.2250 -17.2250 -17.2117 -17.2117 -16.8539 -16.8539 -16.8539 -16.8539 -16.7421 -16.7421 -16.1979 -16.1979 -16.1979 -16.1979 -15.8401 -15.8401 -15.8401 -15.8401 -9.5898 -9.5898 -9.5898 -9.5898 -9.3794 -9.3794 -9.3794 -9.3794 10.1683 10.1683 12.6830 12.6830 14.0351 14.0351 14.0915 14.0915 14.0915 14.0915 15.3421 15.3421 15.5169 15.5169 15.5169 15.5169 16.0487 16.0487 16.0487 16.0487 17.8869 17.8869 17.8869 17.8869 18.3724 18.3724 18.6573 18.6573 18.6573 18.6573 19.4986 19.4986 19.4986 19.4986 20.0258 20.0258 20.5211 20.5211 20.5211 20.5211 20.7298 20.7298 20.8381 20.8381 20.8381 20.8381 21.2626 21.2626 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 0.9706 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5213 PWs) bands (ev): -54.8941 -54.8941 -54.7563 -54.7563 -54.7487 -54.7487 -54.7487 -54.7487 -42.9214 -42.9214 -42.8995 -42.8995 -26.3469 -26.3469 -26.3211 -26.3211 -26.3078 -26.3078 -25.9941 -25.9941 -17.2761 -17.2761 -17.2099 -17.2099 -17.1856 -17.1856 -16.8337 -16.8337 -16.8110 -16.8110 -16.7333 -16.7333 -16.2352 -16.2352 -16.1996 -16.1996 -15.9224 -15.9224 -15.8524 -15.8524 -9.5915 -9.5915 -9.5745 -9.5745 -9.3978 -9.3978 -9.3767 -9.3767 10.5060 10.5060 12.9155 12.9155 14.1736 14.1736 14.2079 14.2079 14.2605 14.2605 15.1104 15.1104 15.5438 15.5438 15.6245 15.6245 16.1688 16.1688 16.1745 16.1745 17.7917 17.7917 17.8674 17.8674 17.9547 17.9547 18.3306 18.3306 18.3653 18.3653 19.4714 19.4714 19.5334 19.5334 19.9874 19.9874 20.1683 20.1683 20.3890 20.3890 20.4074 20.4074 20.7948 20.7948 20.9418 20.9418 21.2595 21.2595 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 0.9986 0.9986 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5261 PWs) bands (ev): -54.8760 -54.8760 -54.7749 -54.7749 -54.7487 -54.7487 -54.7487 -54.7487 -42.9185 -42.9185 -42.9024 -42.9024 -26.3399 -26.3399 -26.3202 -26.3202 -26.2651 -26.2651 -26.0352 -26.0352 -17.2928 -17.2928 -17.2063 -17.2063 -17.1131 -17.1131 -16.8009 -16.8009 -16.6942 -16.6942 -16.6622 -16.6622 -16.3452 -16.3452 -16.2086 -16.2086 -16.1257 -16.1257 -15.8727 -15.8727 -9.5948 -9.5948 -9.5400 -9.5400 -9.4380 -9.4380 -9.3716 -9.3716 11.3888 11.3888 13.2908 13.2908 14.4440 14.4440 14.4939 14.4939 14.6119 14.6119 14.6250 14.6250 15.9253 15.9253 15.9393 15.9393 16.4985 16.4985 16.5479 16.5479 17.0333 17.0333 17.4796 17.4796 17.6030 17.6030 17.7968 17.7968 17.8646 17.8646 18.4274 18.4274 19.6475 19.6475 19.6699 19.6699 20.1630 20.1630 20.1634 20.1634 20.2483 20.2483 20.6954 20.6954 20.9903 20.9903 21.2755 21.2755 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 0.3657 0.3657 0.0000 0.0000 0.0000 0.0000 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 ( 5210 PWs) bands (ev): -54.8637 -54.8637 -54.7873 -54.7873 -54.7487 -54.7487 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3376 -26.3376 -26.3196 -26.3196 -26.2342 -26.2342 -26.0637 -26.0637 -17.2998 -17.2998 -17.2044 -17.2044 -17.0828 -17.0828 -16.7901 -16.7901 -16.5733 -16.5733 -16.5402 -16.5402 -16.4644 -16.4644 -16.3225 -16.3225 -16.1938 -16.1938 -15.8809 -15.8809 -9.5964 -9.5964 -9.5154 -9.5154 -9.4651 -9.4651 -9.3690 -9.3690 12.1148 12.1148 13.3272 13.3272 13.9218 13.9218 14.6490 14.6490 14.8203 14.8203 15.1234 15.1234 16.2399 16.2399 16.2630 16.2630 16.7886 16.7886 16.9481 16.9481 17.0023 17.0023 17.1524 17.1524 17.1848 17.1848 17.2465 17.2465 17.3417 17.3417 17.4114 17.4114 19.8148 19.8148 19.8773 19.8773 20.3618 20.3618 20.3989 20.3989 20.4627 20.4627 20.4990 20.4990 20.5932 20.5932 20.8839 20.8839 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 0.0000 0.0000 0.0000 0.0000 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 ( 5213 PWs) bands (ev): -54.8941 -54.8941 -54.7563 -54.7563 -54.7487 -54.7487 -54.7487 -54.7487 -42.9214 -42.9214 -42.8995 -42.8995 -26.3469 -26.3469 -26.3211 -26.3211 -26.3078 -26.3078 -25.9941 -25.9941 -17.2761 -17.2761 -17.2098 -17.2098 -17.1856 -17.1856 -16.8337 -16.8337 -16.8110 -16.8110 -16.7333 -16.7333 -16.2352 -16.2352 -16.1996 -16.1996 -15.9224 -15.9224 -15.8524 -15.8524 -9.5915 -9.5915 -9.5745 -9.5745 -9.3978 -9.3978 -9.3767 -9.3767 10.5060 10.5060 12.9155 12.9155 14.1736 14.1736 14.2079 14.2079 14.2605 14.2605 15.1104 15.1104 15.5438 15.5438 15.6245 15.6245 16.1688 16.1688 16.1745 16.1745 17.7917 17.7917 17.8674 17.8674 17.9547 17.9547 18.3306 18.3306 18.3653 18.3653 19.4714 19.4714 19.5334 19.5334 19.9874 19.9874 20.1683 20.1683 20.3890 20.3890 20.4074 20.4074 20.7948 20.7948 20.9418 20.9418 21.2595 21.2595 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 0.9986 0.9986 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5237 PWs) bands (ev): -54.8915 -54.8915 -54.7591 -54.7591 -54.7487 -54.7487 -54.7487 -54.7487 -42.9210 -42.9210 -42.8999 -42.8999 -26.3444 -26.3444 -26.3212 -26.3212 -26.3028 -26.3028 -26.0000 -26.0000 -17.2759 -17.2759 -17.2095 -17.2095 -17.1720 -17.1720 -16.8291 -16.8291 -16.8045 -16.8045 -16.7268 -16.7268 -16.2281 -16.2281 -16.2187 -16.2187 -15.9095 -15.9095 -15.8957 -15.8957 -9.5821 -9.5821 -9.5807 -9.5807 -9.3920 -9.3920 -9.3864 -9.3864 10.6201 10.6201 13.0168 13.0168 14.0310 14.0310 14.3682 14.3682 14.3735 14.3735 15.1162 15.1162 15.5720 15.5720 15.6686 15.6686 16.1275 16.1275 16.2628 16.2628 17.6568 17.6568 17.8026 17.8026 17.8673 17.8673 18.2311 18.2311 18.3110 18.3110 19.4033 19.4033 19.4150 19.4150 19.8447 19.8447 19.9816 19.9816 20.3904 20.3904 20.4419 20.4419 20.9148 20.9148 20.9634 20.9634 21.4370 21.4370 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5237 PWs) bands (ev): -54.8760 -54.8760 -54.7748 -54.7748 -54.7487 -54.7487 -54.7487 -54.7487 -42.9185 -42.9185 -42.9024 -42.9024 -26.3379 -26.3379 -26.3205 -26.3205 -26.2671 -26.2671 -26.0348 -26.0348 -17.2838 -17.2838 -17.2097 -17.2097 -17.1035 -17.1035 -16.8054 -16.8054 -16.7410 -16.7410 -16.6582 -16.6582 -16.3161 -16.3161 -16.2235 -16.2235 -16.0626 -16.0626 -15.9177 -15.9177 -9.5900 -9.5900 -9.5502 -9.5502 -9.4246 -9.4246 -9.3795 -9.3795 11.3362 11.3362 13.4391 13.4391 14.1146 14.1146 14.6290 14.6290 14.7362 14.7362 14.8316 14.8316 15.8523 15.8523 15.9380 15.9380 16.2407 16.2407 16.5886 16.5886 17.1650 17.1650 17.4364 17.4364 17.5620 17.5620 17.6814 17.6814 17.9421 17.9421 18.6811 18.6811 19.2189 19.2189 19.3304 19.3304 19.7599 19.7599 20.2536 20.2536 20.3393 20.3393 21.0224 21.0224 21.2258 21.2258 21.6194 21.6194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5229 PWs) bands (ev): -54.8586 -54.8586 -54.7924 -54.7924 -54.7488 -54.7488 -54.7487 -54.7487 -42.9158 -42.9158 -42.9052 -42.9052 -26.3348 -26.3348 -26.3198 -26.3198 -26.2243 -26.2243 -26.0748 -26.0748 -17.2892 -17.2892 -17.2113 -17.2113 -17.0565 -17.0565 -16.7801 -16.7801 -16.6452 -16.6452 -16.5050 -16.5050 -16.4590 -16.4590 -16.2859 -16.2859 -16.2006 -16.2006 -15.9300 -15.9300 -9.5973 -9.5973 -9.5128 -9.5128 -9.4637 -9.4637 -9.3725 -9.3725 12.2762 12.2762 13.5132 13.5132 14.1201 14.1201 14.5389 14.5389 14.9881 14.9881 15.1914 15.1914 16.1301 16.1301 16.2086 16.2086 16.4447 16.4447 16.8463 16.8463 17.0039 17.0039 17.1114 17.1114 17.1733 17.1733 17.2829 17.2829 17.4400 17.4400 17.4673 17.4673 19.1824 19.1824 19.3171 19.3171 19.8183 19.8183 20.1117 20.1117 20.3951 20.3951 20.9949 20.9949 21.2977 21.2977 21.4873 21.4873 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 0.0000 0.0000 0.0000 0.0000 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 ( 5226 PWs) bands (ev): -54.8637 -54.8637 -54.7873 -54.7873 -54.7488 -54.7488 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3358 -26.3358 -26.3198 -26.3198 -26.2367 -26.2367 -26.0629 -26.0629 -17.2896 -17.2896 -17.2106 -17.2106 -17.0697 -17.0697 -16.7780 -16.7780 -16.6862 -16.6862 -16.5521 -16.5521 -16.4180 -16.4180 -16.2417 -16.2417 -16.1847 -16.1847 -15.9219 -15.9219 -9.5980 -9.5980 -9.5181 -9.5181 -9.4579 -9.4579 -9.3719 -9.3719 11.9890 11.9890 13.5437 13.5437 14.2404 14.2404 14.5134 14.5134 14.7926 14.7926 15.0202 15.0202 15.9876 15.9876 16.3227 16.3227 16.5634 16.5634 16.6336 16.6336 16.8069 16.8069 17.1663 17.1663 17.3143 17.3143 17.3650 17.3650 17.7634 17.7634 17.8327 17.8327 19.2818 19.2818 19.3079 19.3079 19.6871 19.6871 19.9848 19.9848 20.5802 20.5802 21.0053 21.0053 21.2315 21.2315 21.5777 21.5777 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 0.0000 0.0000 0.0000 0.0000 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 ( 5236 PWs) bands (ev): -54.8827 -54.8827 -54.7680 -54.7680 -54.7487 -54.7487 -54.7487 -54.7487 -42.9196 -42.9196 -42.9013 -42.9013 -26.3408 -26.3408 -26.3205 -26.3205 -26.2825 -26.2825 -26.0197 -26.0197 -17.2842 -17.2842 -17.2088 -17.2088 -17.1333 -17.1333 -16.8034 -16.8034 -16.7700 -16.7700 -16.6895 -16.6895 -16.2918 -16.2918 -16.2094 -16.2094 -16.0224 -16.0224 -15.8879 -15.8879 -9.5934 -9.5934 -9.5539 -9.5539 -9.4202 -9.4202 -9.3756 -9.3756 11.0349 11.0349 13.2491 13.2491 14.2446 14.2446 14.4079 14.4079 14.5949 14.5949 14.7599 14.7599 15.7190 15.7190 15.8544 15.8544 16.3020 16.3020 16.4123 16.4123 17.3922 17.3922 17.5021 17.5021 17.8131 17.8131 17.9458 17.9458 18.0827 18.0827 18.9720 18.9720 19.4312 19.4312 19.5885 19.5885 19.8962 19.8962 20.0737 20.0737 20.2772 20.2772 20.9872 20.9872 21.1776 21.1776 21.4859 21.4859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5261 PWs) bands (ev): -54.8760 -54.8760 -54.7749 -54.7749 -54.7487 -54.7487 -54.7487 -54.7487 -42.9185 -42.9185 -42.9024 -42.9024 -26.3399 -26.3399 -26.3202 -26.3202 -26.2651 -26.2651 -26.0352 -26.0352 -17.2928 -17.2928 -17.2063 -17.2063 -17.1131 -17.1131 -16.8009 -16.8009 -16.6942 -16.6942 -16.6622 -16.6622 -16.3453 -16.3453 -16.2086 -16.2086 -16.1257 -16.1257 -15.8727 -15.8727 -9.5948 -9.5948 -9.5400 -9.5400 -9.4380 -9.4380 -9.3716 -9.3716 11.3888 11.3888 13.2908 13.2908 14.4440 14.4440 14.4939 14.4939 14.6119 14.6119 14.6250 14.6250 15.9253 15.9253 15.9393 15.9393 16.4985 16.4985 16.5479 16.5479 17.0333 17.0333 17.4795 17.4795 17.6030 17.6030 17.7968 17.7968 17.8646 17.8646 18.4274 18.4274 19.6475 19.6475 19.6699 19.6699 20.1630 20.1630 20.1634 20.1634 20.2483 20.2483 20.6955 20.6955 20.9903 20.9903 21.2755 21.2755 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 0.3658 0.3658 0.0000 0.0000 0.0000 0.0000 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 ( 5237 PWs) bands (ev): -54.8760 -54.8760 -54.7748 -54.7748 -54.7487 -54.7487 -54.7487 -54.7487 -42.9185 -42.9185 -42.9024 -42.9024 -26.3379 -26.3379 -26.3205 -26.3205 -26.2671 -26.2671 -26.0348 -26.0348 -17.2838 -17.2838 -17.2097 -17.2097 -17.1035 -17.1035 -16.8054 -16.8054 -16.7410 -16.7410 -16.6582 -16.6582 -16.3161 -16.3161 -16.2235 -16.2235 -16.0626 -16.0626 -15.9177 -15.9177 -9.5900 -9.5900 -9.5502 -9.5502 -9.4246 -9.4246 -9.3795 -9.3795 11.3362 11.3362 13.4391 13.4391 14.1146 14.1146 14.6290 14.6290 14.7362 14.7362 14.8316 14.8316 15.8523 15.8523 15.9380 15.9380 16.2407 16.2407 16.5886 16.5886 17.1650 17.1650 17.4364 17.4364 17.5620 17.5620 17.6814 17.6814 17.9421 17.9421 18.6811 18.6811 19.2189 19.2189 19.3304 19.3304 19.7599 19.7599 20.2536 20.2536 20.3393 20.3393 21.0224 21.0224 21.2258 21.2258 21.6194 21.6194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5209 PWs) bands (ev): -54.8637 -54.8637 -54.7872 -54.7872 -54.7487 -54.7487 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3326 -26.3326 -26.3212 -26.3212 -26.2392 -26.2392 -26.0622 -26.0622 -17.2740 -17.2740 -17.2158 -17.2158 -17.0420 -17.0420 -16.8360 -16.8360 -16.6860 -16.6860 -16.6178 -16.6178 -16.3228 -16.3228 -16.2839 -16.2839 -16.0504 -16.0504 -16.0235 -16.0235 -9.5687 -9.5687 -9.5666 -9.5666 -9.4102 -9.4102 -9.4001 -9.4001 11.8315 11.8315 13.8616 13.8616 13.9260 13.9260 14.8130 14.8130 15.0931 15.0931 15.1524 15.1524 15.9401 15.9401 16.1198 16.1198 16.1805 16.1805 16.7690 16.7690 16.8363 16.8363 16.9413 16.9413 17.4081 17.4081 17.4716 17.4716 17.6307 17.6307 18.2313 18.2313 18.6847 18.6847 18.8103 18.8103 19.7218 19.7218 20.3343 20.3343 20.4138 20.4138 21.2486 21.2486 21.3011 21.3011 21.7266 21.7266 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 0.0000 0.0000 0.0000 0.0000 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 ( 5245 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9075 -42.9075 -26.3294 -26.3294 -26.3214 -26.3214 -26.1939 -26.1939 -26.1059 -26.1059 -17.2661 -17.2661 -17.2270 -17.2270 -16.9921 -16.9921 -16.8172 -16.8172 -16.6357 -16.6357 -16.4965 -16.4965 -16.4515 -16.4515 -16.2992 -16.2992 -16.1677 -16.1677 -16.0309 -16.0309 -9.5882 -9.5882 -9.5312 -9.5312 -9.4417 -9.4417 -9.3861 -9.3861 12.6929 12.6929 13.7574 13.7574 14.3529 14.3529 14.5298 14.5298 15.4134 15.4134 15.5823 15.5823 15.8548 15.8548 16.1363 16.1363 16.2380 16.2380 16.5256 16.5256 16.8046 16.8046 17.0320 17.0320 17.1658 17.1658 17.2923 17.2923 17.3454 17.3454 17.4934 17.4934 18.3928 18.3928 18.5888 18.5888 19.7304 19.7304 20.0958 20.0958 20.4312 20.4312 21.0285 21.0285 21.5124 21.5124 21.7293 21.7293 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 0.8802 0.8802 0.0000 0.0000 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 ( 5234 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9074 -42.9074 -26.3309 -26.3309 -26.3203 -26.3203 -26.1931 -26.1931 -26.1063 -26.1063 -17.2737 -17.2737 -17.2244 -17.2244 -17.0130 -17.0130 -16.7574 -16.7574 -16.6495 -16.6495 -16.5329 -16.5329 -16.4034 -16.4034 -16.3023 -16.3023 -16.2276 -16.2276 -15.9994 -15.9994 -9.5996 -9.5996 -9.4918 -9.4918 -9.4808 -9.4808 -9.3751 -9.3751 12.8574 12.8574 13.9479 13.9479 13.9818 13.9818 14.4412 14.4412 15.3153 15.3153 15.3283 15.3283 16.0946 16.0946 16.2526 16.2526 16.3889 16.3889 16.4716 16.4716 16.5349 16.5349 16.8470 16.8470 16.9777 16.9777 17.3249 17.3249 17.6827 17.6827 17.7537 17.7537 18.4982 18.4982 18.9212 18.9212 19.4527 19.4527 19.6745 19.6745 20.7425 20.7425 21.3939 21.3939 21.5610 21.5610 22.0318 22.0318 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 0.0032 0.0032 0.0000 0.0000 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 ( 5226 PWs) bands (ev): -54.8637 -54.8637 -54.7873 -54.7873 -54.7487 -54.7487 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3358 -26.3358 -26.3198 -26.3198 -26.2367 -26.2367 -26.0629 -26.0629 -17.2896 -17.2896 -17.2106 -17.2106 -17.0697 -17.0697 -16.7780 -16.7780 -16.6862 -16.6862 -16.5521 -16.5521 -16.4180 -16.4180 -16.2417 -16.2417 -16.1847 -16.1847 -15.9219 -15.9219 -9.5980 -9.5980 -9.5181 -9.5181 -9.4579 -9.4579 -9.3719 -9.3719 11.9890 11.9890 13.5437 13.5437 14.2404 14.2404 14.5134 14.5134 14.7926 14.7926 15.0202 15.0202 15.9876 15.9876 16.3227 16.3227 16.5634 16.5634 16.6336 16.6336 16.8069 16.8069 17.1663 17.1663 17.3143 17.3143 17.3650 17.3650 17.7634 17.7634 17.8327 17.8327 19.2818 19.2818 19.3079 19.3079 19.6871 19.6871 19.9848 19.9848 20.5802 20.5802 21.0053 21.0053 21.2315 21.2315 21.5777 21.5777 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 0.0000 0.0000 0.0000 0.0000 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 ( 5210 PWs) bands (ev): -54.8637 -54.8637 -54.7873 -54.7873 -54.7487 -54.7487 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3376 -26.3376 -26.3196 -26.3196 -26.2342 -26.2342 -26.0637 -26.0637 -17.2998 -17.2998 -17.2044 -17.2044 -17.0828 -17.0828 -16.7901 -16.7901 -16.5733 -16.5733 -16.5403 -16.5403 -16.4645 -16.4645 -16.3225 -16.3225 -16.1938 -16.1938 -15.8809 -15.8809 -9.5964 -9.5964 -9.5154 -9.5154 -9.4651 -9.4651 -9.3690 -9.3690 12.1148 12.1148 13.3272 13.3272 13.9218 13.9218 14.6490 14.6490 14.8203 14.8203 15.1234 15.1234 16.2399 16.2399 16.2630 16.2630 16.7886 16.7886 16.9481 16.9481 17.0023 17.0023 17.1524 17.1524 17.1847 17.1847 17.2465 17.2465 17.3417 17.3417 17.4114 17.4114 19.8148 19.8148 19.8773 19.8773 20.3618 20.3618 20.3989 20.3989 20.4627 20.4627 20.4990 20.4990 20.5932 20.5932 20.8839 20.8839 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 0.0000 0.0000 0.0000 0.0000 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 ( 5229 PWs) bands (ev): -54.8586 -54.8586 -54.7924 -54.7924 -54.7488 -54.7488 -54.7487 -54.7487 -42.9158 -42.9158 -42.9052 -42.9052 -26.3348 -26.3348 -26.3198 -26.3198 -26.2243 -26.2243 -26.0748 -26.0748 -17.2892 -17.2892 -17.2113 -17.2113 -17.0565 -17.0565 -16.7801 -16.7801 -16.6452 -16.6452 -16.5050 -16.5050 -16.4590 -16.4590 -16.2859 -16.2859 -16.2006 -16.2006 -15.9300 -15.9300 -9.5973 -9.5973 -9.5128 -9.5128 -9.4637 -9.4637 -9.3725 -9.3725 12.2762 12.2762 13.5132 13.5132 14.1201 14.1201 14.5389 14.5389 14.9881 14.9881 15.1914 15.1914 16.1301 16.1301 16.2086 16.2086 16.4447 16.4447 16.8463 16.8463 17.0039 17.0039 17.1114 17.1114 17.1733 17.1733 17.2829 17.2829 17.4400 17.4400 17.4673 17.4673 19.1824 19.1824 19.3171 19.3171 19.8183 19.8183 20.1117 20.1117 20.3951 20.3951 20.9949 20.9949 21.2977 21.2977 21.4874 21.4874 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 0.0000 0.0000 0.0000 0.0000 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 ( 5245 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9075 -42.9075 -26.3294 -26.3294 -26.3214 -26.3214 -26.1939 -26.1939 -26.1059 -26.1059 -17.2661 -17.2661 -17.2270 -17.2270 -16.9921 -16.9921 -16.8172 -16.8172 -16.6357 -16.6357 -16.4965 -16.4965 -16.4515 -16.4515 -16.2992 -16.2992 -16.1677 -16.1677 -16.0309 -16.0309 -9.5882 -9.5882 -9.5312 -9.5312 -9.4417 -9.4417 -9.3861 -9.3861 12.6929 12.6929 13.7574 13.7574 14.3529 14.3529 14.5298 14.5298 15.4134 15.4134 15.5823 15.5823 15.8548 15.8548 16.1362 16.1362 16.2381 16.2381 16.5256 16.5256 16.8046 16.8046 17.0320 17.0320 17.1658 17.1658 17.2923 17.2923 17.3454 17.3454 17.4934 17.4934 18.3928 18.3928 18.5888 18.5888 19.7304 19.7304 20.0958 20.0958 20.4312 20.4312 21.0285 21.0285 21.5124 21.5124 21.7293 21.7293 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 0.8801 0.8801 0.0000 0.0000 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 ( 5218 PWs) bands (ev): -54.8256 -54.8256 -54.8256 -54.8256 -54.7488 -54.7488 -54.7487 -54.7487 -42.9105 -42.9105 -42.9105 -42.9105 -26.3247 -26.3247 -26.3247 -26.3247 -26.1497 -26.1497 -26.1497 -26.1497 -17.2446 -17.2446 -17.2446 -17.2446 -16.9089 -16.9089 -16.9089 -16.9089 -16.5313 -16.5313 -16.5313 -16.5313 -16.4078 -16.4078 -16.4077 -16.4077 -16.1042 -16.1042 -16.1042 -16.1042 -9.5628 -9.5628 -9.5628 -9.5628 -9.4110 -9.4110 -9.4110 -9.4110 13.2494 13.2494 13.2494 13.2494 14.7335 14.7335 14.7335 14.7335 15.6692 15.6692 15.6692 15.6692 15.8819 15.8819 15.8819 15.8819 16.3625 16.3625 16.3625 16.3625 17.0076 17.0076 17.0076 17.0076 17.0786 17.0786 17.0786 17.0786 17.3141 17.3141 17.3141 17.3141 18.0549 18.0549 18.0549 18.0549 20.1942 20.1942 20.1942 20.1942 20.7032 20.7032 20.7032 20.7032 21.0767 21.0767 21.0767 21.0767 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 0.0000 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 ( 5237 PWs) bands (ev): -54.8760 -54.8760 -54.7748 -54.7748 -54.7487 -54.7487 -54.7487 -54.7487 -42.9185 -42.9185 -42.9024 -42.9024 -26.3379 -26.3379 -26.3205 -26.3205 -26.2671 -26.2671 -26.0348 -26.0348 -17.2838 -17.2838 -17.2097 -17.2097 -17.1035 -17.1035 -16.8054 -16.8054 -16.7410 -16.7410 -16.6582 -16.6582 -16.3161 -16.3161 -16.2235 -16.2235 -16.0626 -16.0626 -15.9177 -15.9177 -9.5900 -9.5900 -9.5502 -9.5502 -9.4246 -9.4246 -9.3795 -9.3795 11.3362 11.3362 13.4391 13.4391 14.1146 14.1146 14.6289 14.6289 14.7362 14.7362 14.8316 14.8316 15.8523 15.8523 15.9380 15.9380 16.2407 16.2407 16.5886 16.5886 17.1650 17.1650 17.4364 17.4364 17.5620 17.5620 17.6814 17.6814 17.9421 17.9421 18.6811 18.6811 19.2189 19.2189 19.3304 19.3304 19.7599 19.7599 20.2536 20.2536 20.3393 20.3393 21.0224 21.0224 21.2258 21.2258 21.6194 21.6194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5236 PWs) bands (ev): -54.8827 -54.8827 -54.7680 -54.7680 -54.7487 -54.7487 -54.7487 -54.7487 -42.9196 -42.9196 -42.9013 -42.9013 -26.3408 -26.3408 -26.3205 -26.3205 -26.2825 -26.2825 -26.0197 -26.0197 -17.2842 -17.2842 -17.2088 -17.2088 -17.1333 -17.1333 -16.8034 -16.8034 -16.7700 -16.7700 -16.6895 -16.6895 -16.2918 -16.2918 -16.2094 -16.2094 -16.0224 -16.0224 -15.8879 -15.8879 -9.5934 -9.5934 -9.5539 -9.5539 -9.4202 -9.4202 -9.3756 -9.3756 11.0349 11.0349 13.2491 13.2491 14.2446 14.2446 14.4079 14.4079 14.5949 14.5949 14.7599 14.7599 15.7190 15.7190 15.8544 15.8544 16.3020 16.3020 16.4123 16.4123 17.3922 17.3922 17.5021 17.5021 17.8131 17.8131 17.9458 17.9458 18.0827 18.0827 18.9720 18.9720 19.4312 19.4312 19.5885 19.5885 19.8962 19.8962 20.0737 20.0737 20.2772 20.2772 20.9872 20.9872 21.1776 21.1776 21.4859 21.4859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5247 PWs) bands (ev): -54.8586 -54.8586 -54.7924 -54.7924 -54.7488 -54.7488 -54.7488 -54.7488 -42.9158 -42.9158 -42.9052 -42.9052 -26.3331 -26.3331 -26.3204 -26.3204 -26.2262 -26.2262 -26.0741 -26.0741 -17.2793 -17.2793 -17.2169 -17.2169 -17.0415 -17.0415 -16.7832 -16.7832 -16.7024 -16.7024 -16.5424 -16.5424 -16.4148 -16.4148 -16.2466 -16.2466 -16.1599 -16.1599 -15.9761 -15.9761 -9.5948 -9.5948 -9.5248 -9.5248 -9.4489 -9.4489 -9.3780 -9.3780 12.1448 12.1448 13.8680 13.8680 14.0868 14.0868 14.4696 14.4696 15.1027 15.1027 15.1859 15.1859 16.0027 16.0027 16.1262 16.1262 16.3164 16.3164 16.7469 16.7469 16.7998 16.7998 17.0994 17.0994 17.1727 17.1727 17.4055 17.4055 17.7322 17.7322 17.8135 17.8135 18.7213 18.7213 19.0317 19.0317 19.5630 19.5630 20.0221 20.0221 20.6185 20.6185 21.1347 21.1347 21.4159 21.4159 21.7360 21.7360 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 0.0000 0.0000 0.0000 0.0000 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 ( 5246 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9074 -42.9074 -26.3309 -26.3309 -26.3203 -26.3203 -26.1930 -26.1930 -26.1063 -26.1063 -17.2737 -17.2737 -17.2244 -17.2244 -17.0133 -17.0133 -16.7559 -16.7559 -16.6493 -16.6493 -16.5355 -16.5355 -16.4037 -16.4037 -16.3020 -16.3020 -16.2259 -16.2259 -16.0001 -16.0001 -9.5995 -9.5995 -9.4927 -9.4927 -9.4801 -9.4801 -9.3751 -9.3751 12.8812 12.8812 13.7468 13.7468 14.2411 14.2411 14.3303 14.3303 15.3266 15.3266 15.4336 15.4336 15.9078 15.9078 16.2918 16.2918 16.3342 16.3342 16.4503 16.4503 16.5380 16.5380 17.0674 17.0674 17.1024 17.1024 17.3065 17.3065 17.4864 17.4864 17.8084 17.8084 18.4317 18.4317 18.9111 18.9111 19.3251 19.3251 19.8447 19.8447 20.8304 20.8304 21.4033 21.4033 21.4479 21.4479 21.7747 21.7747 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 0.2959 0.2959 0.0000 0.0000 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 ( 5229 PWs) bands (ev): -54.8586 -54.8586 -54.7924 -54.7924 -54.7488 -54.7488 -54.7487 -54.7487 -42.9158 -42.9158 -42.9052 -42.9052 -26.3348 -26.3348 -26.3198 -26.3198 -26.2243 -26.2243 -26.0748 -26.0748 -17.2892 -17.2892 -17.2113 -17.2113 -17.0565 -17.0565 -16.7801 -16.7801 -16.6452 -16.6452 -16.5050 -16.5050 -16.4590 -16.4590 -16.2859 -16.2859 -16.2006 -16.2006 -15.9300 -15.9300 -9.5973 -9.5973 -9.5128 -9.5128 -9.4637 -9.4637 -9.3725 -9.3725 12.2762 12.2762 13.5132 13.5132 14.1201 14.1201 14.5389 14.5389 14.9882 14.9882 15.1914 15.1914 16.1301 16.1301 16.2086 16.2086 16.4447 16.4447 16.8463 16.8463 17.0039 17.0039 17.1114 17.1114 17.1733 17.1733 17.2829 17.2829 17.4400 17.4400 17.4673 17.4673 19.1824 19.1824 19.3171 19.3171 19.8183 19.8183 20.1117 20.1117 20.3951 20.3951 20.9949 20.9949 21.2977 21.2977 21.4873 21.4873 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 0.0000 0.0000 0.0000 0.0000 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 ( 5226 PWs) bands (ev): -54.8637 -54.8637 -54.7873 -54.7873 -54.7488 -54.7488 -54.7487 -54.7487 -42.9166 -42.9166 -42.9044 -42.9044 -26.3358 -26.3358 -26.3198 -26.3198 -26.2367 -26.2367 -26.0629 -26.0629 -17.2896 -17.2896 -17.2106 -17.2106 -17.0697 -17.0697 -16.7780 -16.7780 -16.6862 -16.6862 -16.5521 -16.5521 -16.4180 -16.4180 -16.2417 -16.2417 -16.1847 -16.1847 -15.9219 -15.9219 -9.5980 -9.5980 -9.5181 -9.5181 -9.4579 -9.4579 -9.3719 -9.3719 11.9890 11.9890 13.5437 13.5437 14.2404 14.2404 14.5134 14.5134 14.7926 14.7926 15.0202 15.0202 15.9876 15.9876 16.3227 16.3227 16.5634 16.5634 16.6336 16.6336 16.8069 16.8069 17.1663 17.1663 17.3143 17.3143 17.3650 17.3650 17.7634 17.7634 17.8327 17.8327 19.2818 19.2818 19.3079 19.3079 19.6871 19.6871 19.9848 19.9848 20.5802 20.5802 21.0053 21.0053 21.2315 21.2315 21.5777 21.5777 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 0.0000 0.0000 0.0000 0.0000 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 ( 5247 PWs) bands (ev): -54.8586 -54.8586 -54.7924 -54.7924 -54.7488 -54.7488 -54.7487 -54.7487 -42.9158 -42.9158 -42.9052 -42.9052 -26.3331 -26.3331 -26.3204 -26.3204 -26.2263 -26.2263 -26.0741 -26.0741 -17.2792 -17.2792 -17.2169 -17.2169 -17.0415 -17.0415 -16.7832 -16.7832 -16.7024 -16.7024 -16.5424 -16.5424 -16.4148 -16.4148 -16.2466 -16.2466 -16.1599 -16.1599 -15.9761 -15.9761 -9.5948 -9.5948 -9.5248 -9.5248 -9.4489 -9.4489 -9.3780 -9.3780 12.1448 12.1448 13.8680 13.8680 14.0868 14.0868 14.4696 14.4696 15.1027 15.1027 15.1859 15.1859 16.0027 16.0027 16.1262 16.1262 16.3164 16.3164 16.7469 16.7469 16.7998 16.7998 17.0994 17.0994 17.1727 17.1727 17.4055 17.4055 17.7322 17.7322 17.8135 17.8135 18.7213 18.7213 19.0317 19.0317 19.5630 19.5630 20.0221 20.0221 20.6185 20.6185 21.1347 21.1347 21.4159 21.4159 21.7360 21.7360 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 0.0000 0.0000 0.0000 0.0000 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 ( 5245 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9075 -42.9075 -26.3294 -26.3294 -26.3214 -26.3214 -26.1939 -26.1939 -26.1059 -26.1059 -17.2661 -17.2661 -17.2270 -17.2270 -16.9921 -16.9921 -16.8172 -16.8172 -16.6357 -16.6357 -16.4965 -16.4965 -16.4515 -16.4515 -16.2992 -16.2992 -16.1677 -16.1677 -16.0309 -16.0309 -9.5882 -9.5882 -9.5312 -9.5312 -9.4417 -9.4417 -9.3861 -9.3861 12.6929 12.6929 13.7574 13.7574 14.3529 14.3529 14.5298 14.5298 15.4134 15.4134 15.5823 15.5823 15.8548 15.8548 16.1362 16.1362 16.2380 16.2380 16.5256 16.5256 16.8046 16.8046 17.0320 17.0320 17.1658 17.1658 17.2923 17.2923 17.3454 17.3454 17.4934 17.4934 18.3928 18.3928 18.5888 18.5888 19.7304 19.7304 20.0958 20.0958 20.4312 20.4312 21.0285 21.0285 21.5124 21.5124 21.7293 21.7293 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 0.8802 0.8802 0.0000 0.0000 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 ( 5250 PWs) bands (ev): -54.8256 -54.8256 -54.8256 -54.8256 -54.7488 -54.7488 -54.7488 -54.7488 -42.9105 -42.9105 -42.9105 -42.9105 -26.3280 -26.3280 -26.3216 -26.3216 -26.1504 -26.1504 -26.1490 -26.1490 -17.2553 -17.2553 -17.2394 -17.2394 -16.9787 -16.9787 -16.7871 -16.7871 -16.5904 -16.5904 -16.5777 -16.5777 -16.3850 -16.3850 -16.3190 -16.3190 -16.2114 -16.2114 -16.0501 -16.0501 -9.5948 -9.5948 -9.5128 -9.5128 -9.4588 -9.4588 -9.3814 -9.3814 13.4128 13.4128 13.4977 13.4977 14.3802 14.3802 14.4079 14.4079 15.6550 15.6550 15.7026 15.7026 15.9071 15.9071 15.9085 15.9085 16.1340 16.1340 16.1531 16.1531 16.7606 16.7606 16.8326 16.8326 17.3488 17.3488 17.3896 17.3896 17.4882 17.4882 17.6247 17.6247 18.2259 18.2259 18.3093 18.3093 19.3719 19.3719 19.8672 19.8672 20.9964 20.9964 21.0061 21.0061 21.6472 21.6472 21.7936 21.7936 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 0.9997 0.9997 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 ( 5246 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9074 -42.9074 -26.3309 -26.3309 -26.3203 -26.3203 -26.1930 -26.1930 -26.1063 -26.1063 -17.2737 -17.2737 -17.2244 -17.2244 -17.0133 -17.0133 -16.7559 -16.7559 -16.6493 -16.6493 -16.5355 -16.5355 -16.4037 -16.4037 -16.3020 -16.3020 -16.2259 -16.2259 -16.0001 -16.0001 -9.5995 -9.5995 -9.4927 -9.4927 -9.4801 -9.4801 -9.3751 -9.3751 12.8812 12.8812 13.7468 13.7468 14.2411 14.2411 14.3303 14.3303 15.3266 15.3266 15.4336 15.4336 15.9078 15.9078 16.2918 16.2918 16.3342 16.3342 16.4503 16.4503 16.5380 16.5380 17.0674 17.0674 17.1024 17.1024 17.3065 17.3065 17.4864 17.4864 17.8084 17.8084 18.4317 18.4317 18.9111 18.9111 19.3251 19.3251 19.8447 19.8447 20.8304 20.8304 21.4033 21.4033 21.4479 21.4479 21.7747 21.7747 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 0.2958 0.2958 0.0000 0.0000 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 ( 5234 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7487 -54.7487 -42.9136 -42.9136 -42.9074 -42.9074 -26.3309 -26.3309 -26.3203 -26.3203 -26.1931 -26.1931 -26.1063 -26.1063 -17.2737 -17.2737 -17.2244 -17.2244 -17.0130 -17.0130 -16.7574 -16.7574 -16.6495 -16.6495 -16.5329 -16.5329 -16.4034 -16.4034 -16.3023 -16.3023 -16.2276 -16.2276 -15.9994 -15.9994 -9.5996 -9.5996 -9.4918 -9.4918 -9.4808 -9.4808 -9.3751 -9.3751 12.8574 12.8574 13.9479 13.9479 13.9818 13.9818 14.4412 14.4412 15.3153 15.3153 15.3283 15.3283 16.0946 16.0946 16.2526 16.2526 16.3889 16.3889 16.4716 16.4716 16.5349 16.5349 16.8470 16.8470 16.9777 16.9777 17.3249 17.3249 17.6827 17.6827 17.7537 17.7537 18.4982 18.4982 18.9212 18.9212 19.4527 19.4527 19.6745 19.6745 20.7425 20.7425 21.3939 21.3939 21.5610 21.5610 22.0318 22.0318 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 0.0032 0.0032 0.0000 0.0000 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 ( 5246 PWs) bands (ev): -54.8447 -54.8447 -54.8065 -54.8065 -54.7488 -54.7488 -54.7488 -54.7488 -42.9136 -42.9136 -42.9074 -42.9074 -26.3309 -26.3309 -26.3203 -26.3203 -26.1931 -26.1931 -26.1063 -26.1063 -17.2737 -17.2737 -17.2244 -17.2244 -17.0133 -17.0133 -16.7559 -16.7559 -16.6493 -16.6493 -16.5355 -16.5355 -16.4037 -16.4037 -16.3020 -16.3020 -16.2259 -16.2259 -16.0001 -16.0001 -9.5995 -9.5995 -9.4927 -9.4927 -9.4801 -9.4801 -9.3751 -9.3751 12.8812 12.8812 13.7468 13.7468 14.2411 14.2411 14.3303 14.3303 15.3266 15.3266 15.4336 15.4336 15.9078 15.9078 16.2918 16.2918 16.3342 16.3342 16.4503 16.4503 16.5380 16.5380 17.0674 17.0674 17.1024 17.1024 17.3065 17.3065 17.4864 17.4864 17.8084 17.8084 18.4317 18.4317 18.9111 18.9111 19.3251 19.3251 19.8447 19.8447 20.8304 20.8304 21.4033 21.4033 21.4479 21.4479 21.7747 21.7747 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 0.2959 0.2959 0.0000 0.0000 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 18.4199 ev ! total energy = -883.50486552 Ry Harris-Foulkes estimate = -883.50486552 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -136.91647021 Ry hartree contribution = 107.07797150 Ry xc contribution = -243.81546737 Ry ewald contribution = -609.85062289 Ry smearing contrib. (-TS) = -0.00027656 Ry convergence has been achieved in 12 iterations Writing output data file HfW2.save init_run : 3.95s CPU 4.07s WALL ( 1 calls) electrons : 121.65s CPU 122.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 103.48s CPU 104.55s WALL ( 13 calls) sum_band : 16.78s CPU 16.93s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.30s CPU 1.34s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.25s WALL ( 864 calls) cegterg : 99.66s CPU 100.56s WALL ( 416 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.97s WALL ( 416 calls) addusdens : 0.82s CPU 0.83s WALL ( 13 calls) Called by *egterg: h_psi : 64.16s CPU 64.82s WALL ( 1701 calls) s_psi : 4.72s CPU 4.79s WALL ( 1701 calls) g_psi : 0.13s CPU 0.11s WALL ( 1253 calls) cdiaghg : 23.77s CPU 24.04s WALL ( 1637 calls) cegterg:over : 3.62s CPU 3.54s WALL ( 1253 calls) cegterg:upda : 2.53s CPU 2.56s WALL ( 1253 calls) cegterg:last : 1.07s CPU 1.05s WALL ( 416 calls) cdiaghg:chol : 1.40s CPU 1.44s WALL ( 1637 calls) cdiaghg:inve : 1.10s CPU 1.06s WALL ( 1637 calls) cdiaghg:para : 1.72s CPU 1.87s WALL ( 3274 calls) Called by h_psi: h_psi:vloc : 54.53s CPU 55.14s WALL ( 1701 calls) h_psi:vnl : 9.42s CPU 9.49s WALL ( 1701 calls) add_vuspsi : 5.26s CPU 5.27s WALL ( 1701 calls) General routines calbec : 5.74s CPU 5.83s WALL ( 2117 calls) fft : 0.13s CPU 0.15s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 61.20s CPU 61.65s WALL ( 496348 calls) interpolate : 0.07s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 18.91s CPU 19.03s WALL ( 496849 calls) PWSCF : 2m10.56s CPU 2m13.42s WALL This run was terminated on: 18:58:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=