Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:51:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 42 12 2529 1076 165 Max 75 43 13 2532 1088 168 Sum 2677 1519 433 91089 38949 5985 bravais-lattice index = 14 lattice parameter (alat) = 9.8187 a.u. unit-cell volume = 669.3357 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.818677 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 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 atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) Ir 17.00 192.21700 Ir( 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 =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 91089 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 276, 108) NL pseudopotentials 0.43 Mb ( 138, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2532) G-vector shells 0.00 Mb ( 604) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 276, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 89.99426, renormalised to 90.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 4.4 total cpu time spent up to now is 24.9 secs total energy = -1097.07582825 Ry Harris-Foulkes estimate = -1097.21367785 Ry estimated scf accuracy < 0.19734013 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 41.0 secs total energy = -1096.76676356 Ry Harris-Foulkes estimate = -1097.33479481 Ry estimated scf accuracy < 2.57941437 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 56.5 secs total energy = -1097.13872944 Ry Harris-Foulkes estimate = -1097.18532475 Ry estimated scf accuracy < 0.25187652 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -1097.14877484 Ry Harris-Foulkes estimate = -1097.15442202 Ry estimated scf accuracy < 0.02950692 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 4.6 total cpu time spent up to now is 73.7 secs total energy = -1097.15204973 Ry Harris-Foulkes estimate = -1097.15227018 Ry estimated scf accuracy < 0.00098534 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.0 total cpu time spent up to now is 83.9 secs total energy = -1097.15218623 Ry Harris-Foulkes estimate = -1097.15222065 Ry estimated scf accuracy < 0.00014862 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.9 total cpu time spent up to now is 93.7 secs total energy = -1097.15220912 Ry Harris-Foulkes estimate = -1097.15221649 Ry estimated scf accuracy < 0.00002819 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.7 total cpu time spent up to now is 102.3 secs total energy = -1097.15221398 Ry Harris-Foulkes estimate = -1097.15221540 Ry estimated scf accuracy < 0.00000506 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-09, avg # of iterations = 2.8 total cpu time spent up to now is 111.3 secs total energy = -1097.15221454 Ry Harris-Foulkes estimate = -1097.15221505 Ry estimated scf accuracy < 0.00000254 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 1.1 total cpu time spent up to now is 118.3 secs total energy = -1097.15221471 Ry Harris-Foulkes estimate = -1097.15221473 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 4.2 total cpu time spent up to now is 129.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -72.7630 -72.7630 -72.6817 -72.6817 -72.6817 -72.6817 -72.6817 -72.6817 -39.6235 -39.6235 -39.6088 -39.6088 -39.6088 -39.6088 -39.4100 -39.4100 -30.3145 -30.3145 -30.2605 -30.2605 -26.6162 -26.6162 -26.3295 -26.3295 -26.2399 -26.2399 -26.2399 -26.2399 -25.7963 -25.7963 -25.7963 -25.7963 -25.6812 -25.6812 -25.6812 -25.6812 -9.3224 -9.3224 -9.1838 -9.1838 -8.8196 -8.8196 -8.8196 -8.8196 -8.6719 -8.6719 -8.6719 -8.6719 9.7624 9.7624 12.3187 12.3187 12.9726 12.9726 13.0414 13.0414 13.0414 13.0414 14.4228 14.4228 14.4228 14.4228 14.5239 14.5239 14.5239 14.5239 14.9434 14.9434 18.0704 18.0704 18.0704 18.0704 18.5040 18.5040 18.5040 18.5040 18.5785 18.5785 18.5985 18.5985 18.5985 18.5985 19.0208 19.0208 19.0417 19.0417 19.0417 19.0417 19.1387 19.1387 19.2073 19.2073 19.2073 19.2073 20.4369 20.4369 21.2854 21.2854 21.4459 21.4459 21.4459 21.4459 21.7388 21.7388 22.1102 22.1102 22.1102 22.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4858 PWs) bands (ev): -72.7589 -72.7589 -72.6856 -72.6856 -72.6817 -72.6817 -72.6816 -72.6816 -39.6203 -39.6203 -39.6086 -39.6086 -39.6009 -39.6009 -39.4197 -39.4197 -30.3121 -30.3121 -30.2632 -30.2632 -26.5895 -26.5895 -26.3177 -26.3177 -26.2366 -26.2366 -26.2115 -26.2115 -25.8189 -25.8189 -25.7983 -25.7983 -25.7286 -25.7286 -25.6891 -25.6891 -9.3162 -9.3162 -9.1946 -9.1946 -8.8222 -8.8222 -8.8062 -8.8062 -8.6816 -8.6816 -8.6687 -8.6687 10.0561 10.0561 12.5500 12.5500 13.0956 13.0956 13.1837 13.1837 13.2216 13.2216 14.4060 14.4060 14.5413 14.5413 14.6025 14.6025 14.6657 14.6657 15.0361 15.0361 17.5023 17.5023 17.6684 17.6684 17.8503 17.8503 17.9305 17.9305 18.1877 18.1877 18.5551 18.5551 18.6184 18.6184 18.6268 18.6268 19.0183 19.0183 19.0895 19.0895 19.2692 19.2692 19.5193 19.5193 19.7078 19.7078 19.8400 19.8400 21.1759 21.1759 21.2302 21.2302 21.6185 21.6185 21.9062 21.9062 21.9568 21.9568 22.1523 22.1523 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4867 PWs) bands (ev): -72.7492 -72.7492 -72.6954 -72.6954 -72.6817 -72.6817 -72.6817 -72.6817 -39.6180 -39.6180 -39.6084 -39.6084 -39.5774 -39.5774 -39.4438 -39.4438 -30.3061 -30.3061 -30.2697 -30.2697 -26.5383 -26.5383 -26.2842 -26.2842 -26.2125 -26.2125 -26.1360 -26.1360 -25.8885 -25.8885 -25.8607 -25.8607 -25.7908 -25.7908 -25.6995 -25.6995 -9.3019 -9.3019 -9.2185 -9.2185 -8.8273 -8.8273 -8.7767 -8.7767 -8.7040 -8.7040 -8.6628 -8.6628 10.7537 10.7537 13.1073 13.1073 13.4578 13.4578 13.5578 13.5578 13.5986 13.5986 14.2468 14.2468 14.8060 14.8060 14.9178 14.9178 15.2252 15.2252 15.4630 15.4630 16.3690 16.3690 16.7693 16.7693 16.7922 16.7922 16.9952 16.9952 17.2022 17.2022 17.3720 17.3720 18.4149 18.4149 18.4619 18.4619 18.9273 18.9273 19.0642 19.0642 19.3652 19.3652 19.9274 19.9274 20.0186 20.0186 20.3096 20.3096 20.5992 20.5992 20.6142 20.6142 21.7480 21.7480 21.8878 21.8878 22.0329 22.0329 22.2837 22.2837 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 0.6025 0.6025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4850 PWs) bands (ev): -72.7427 -72.7427 -72.7020 -72.7020 -72.6817 -72.6817 -72.6817 -72.6817 -39.6173 -39.6173 -39.6082 -39.6082 -39.5606 -39.5606 -39.4604 -39.4604 -30.3020 -30.3020 -30.2740 -30.2740 -26.5158 -26.5158 -26.2697 -26.2697 -26.1602 -26.1602 -26.0674 -26.0674 -25.9560 -25.9560 -25.9553 -25.9553 -25.7933 -25.7933 -25.7028 -25.7028 -9.2918 -9.2918 -9.2333 -9.2333 -8.8296 -8.8296 -8.7557 -8.7557 -8.7211 -8.7211 -8.6601 -8.6601 11.1757 11.1757 13.6433 13.6433 13.7011 13.7011 13.7787 13.7787 13.9597 13.9597 14.0052 14.0052 15.1392 15.1392 15.4231 15.4231 15.5111 15.5111 15.6700 15.6700 15.8637 15.8637 16.1431 16.1431 16.1520 16.1520 16.2987 16.2987 16.3944 16.3944 16.7637 16.7637 18.3227 18.3227 18.4031 18.4031 18.8089 18.8089 19.0989 19.0989 19.3663 19.3663 20.1416 20.1416 20.2101 20.2101 20.3332 20.3332 20.4205 20.4205 20.5735 20.5735 21.4785 21.4785 21.8841 21.8841 21.9895 21.9895 22.1255 22.1255 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 0.5816 0.5816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4858 PWs) bands (ev): -72.7589 -72.7589 -72.6857 -72.6857 -72.6817 -72.6817 -72.6816 -72.6816 -39.6203 -39.6203 -39.6086 -39.6086 -39.6010 -39.6010 -39.4197 -39.4197 -30.3121 -30.3121 -30.2632 -30.2632 -26.5895 -26.5895 -26.3177 -26.3177 -26.2366 -26.2366 -26.2115 -26.2115 -25.8189 -25.8189 -25.7983 -25.7983 -25.7286 -25.7286 -25.6891 -25.6891 -9.3162 -9.3162 -9.1946 -9.1946 -8.8222 -8.8222 -8.8062 -8.8062 -8.6816 -8.6816 -8.6687 -8.6687 10.0561 10.0561 12.5500 12.5500 13.0956 13.0956 13.1837 13.1837 13.2216 13.2216 14.4060 14.4060 14.5413 14.5413 14.6025 14.6025 14.6657 14.6657 15.0361 15.0361 17.5023 17.5023 17.6684 17.6684 17.8503 17.8503 17.9305 17.9305 18.1877 18.1877 18.5551 18.5551 18.6184 18.6184 18.6268 18.6268 19.0183 19.0183 19.0895 19.0895 19.2692 19.2692 19.5193 19.5193 19.7078 19.7078 19.8400 19.8400 21.1759 21.1759 21.2302 21.2302 21.6185 21.6185 21.9062 21.9062 21.9568 21.9568 22.1523 22.1523 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4857 PWs) bands (ev): -72.7575 -72.7575 -72.6871 -72.6871 -72.6816 -72.6816 -72.6816 -72.6816 -39.6193 -39.6193 -39.6089 -39.6089 -39.5978 -39.5978 -39.4232 -39.4232 -30.3112 -30.3112 -30.2642 -30.2642 -26.5785 -26.5785 -26.3196 -26.3196 -26.2183 -26.2183 -26.2159 -26.2159 -25.8180 -25.8180 -25.8074 -25.8074 -25.7188 -25.7188 -25.7169 -25.7169 -9.3141 -9.3141 -9.1981 -9.1981 -8.8144 -8.8144 -8.8115 -8.8115 -8.6779 -8.6779 -8.6736 -8.6736 10.1625 10.1625 12.6326 12.6326 13.0502 13.0502 13.2831 13.2831 13.3199 13.3199 14.4440 14.4440 14.5035 14.5035 14.6709 14.6709 14.7164 14.7164 15.0625 15.0625 17.4075 17.4075 17.5201 17.5201 17.7511 17.7511 17.8830 17.8830 18.1789 18.1789 18.2128 18.2128 18.4558 18.4558 18.7157 18.7157 18.8685 18.8685 19.1851 19.1851 19.3792 19.3792 19.3925 19.3925 19.6717 19.6717 19.8314 19.8314 21.0638 21.0638 21.1979 21.1979 21.6493 21.6493 21.8955 21.8955 21.9904 21.9904 22.2767 22.2767 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 0.3502 0.3502 0.1687 0.1687 0.0000 0.0000 0.0000 0.0000 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 ( 4864 PWs) bands (ev): -72.7492 -72.7492 -72.6954 -72.6954 -72.6817 -72.6817 -72.6817 -72.6817 -39.6172 -39.6172 -39.6090 -39.6090 -39.5777 -39.5777 -39.4437 -39.4437 -30.3060 -30.3060 -30.2698 -30.2698 -26.5298 -26.5298 -26.3017 -26.3017 -26.2088 -26.2088 -26.1460 -26.1460 -25.8831 -25.8831 -25.8234 -25.8234 -25.7901 -25.7901 -25.7276 -25.7276 -9.3023 -9.3023 -9.2176 -9.2176 -8.8218 -8.8218 -8.7866 -8.7866 -8.6957 -8.6957 -8.6670 -8.6670 10.7714 10.7714 13.0997 13.0997 13.2130 13.2130 13.6436 13.6436 13.6937 13.6937 14.3716 14.3716 14.6678 14.6678 14.8786 14.8786 15.1275 15.1275 15.4222 15.4222 16.5348 16.5348 16.8062 16.8062 17.0135 17.0135 17.1567 17.1567 17.3571 17.3571 17.6067 17.6067 18.0461 18.0461 18.3494 18.3494 18.7038 18.7038 19.0488 19.0488 19.3384 19.3384 19.6927 19.6927 19.8591 19.8591 20.2238 20.2238 20.7661 20.7661 21.1085 21.1085 21.4563 21.4563 21.6176 21.6176 22.1518 22.1518 22.5004 22.5004 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 0.9155 0.9155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4876 PWs) bands (ev): -72.7400 -72.7400 -72.7048 -72.7048 -72.6817 -72.6817 -72.6817 -72.6817 -39.6163 -39.6163 -39.6088 -39.6088 -39.5542 -39.5542 -39.4671 -39.4671 -30.3001 -30.3001 -30.2760 -30.2760 -26.4957 -26.4957 -26.2693 -26.2693 -26.1784 -26.1784 -26.0498 -26.0498 -25.9866 -25.9866 -25.9088 -25.9088 -25.8029 -25.8029 -25.7327 -25.7327 -9.2892 -9.2892 -9.2372 -9.2372 -8.8284 -8.8284 -8.7563 -8.7563 -8.7203 -8.7203 -8.6608 -8.6608 11.4073 11.4073 13.5407 13.5407 13.7222 13.7222 13.9716 13.9716 14.0770 14.0770 14.1778 14.1778 14.9551 14.9551 15.1838 15.1838 15.4420 15.4420 15.6866 15.6866 15.8137 15.8137 16.0543 16.0543 16.1452 16.1452 16.4009 16.4009 16.6328 16.6328 16.9689 16.9689 18.0155 18.0155 18.2345 18.2345 18.6109 18.6109 18.8025 18.8025 19.1784 19.1784 20.0651 20.0651 20.1741 20.1741 20.4637 20.4637 20.5940 20.5940 20.6726 20.6726 21.4479 21.4479 21.7132 21.7132 21.9726 21.9726 22.2112 22.2112 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 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 0.1925-0.4763 ( 4854 PWs) bands (ev): -72.7427 -72.7427 -72.7020 -72.7020 -72.6817 -72.6817 -72.6816 -72.6816 -39.6166 -39.6166 -39.6086 -39.6086 -39.5611 -39.5611 -39.4602 -39.4602 -30.3019 -30.3019 -30.2742 -30.2742 -26.5060 -26.5060 -26.2672 -26.2672 -26.2024 -26.2024 -26.0766 -26.0766 -25.9599 -25.9599 -25.8778 -25.8778 -25.8010 -25.8010 -25.7297 -25.7297 -9.2931 -9.2931 -9.2317 -9.2317 -8.8287 -8.8287 -8.7605 -8.7605 -8.7169 -8.7169 -8.6608 -8.6608 11.2317 11.2317 13.4393 13.4393 13.6219 13.6219 13.8524 13.8524 13.9277 13.9277 14.1864 14.1864 14.9542 14.9542 15.0322 15.0322 15.4440 15.4440 15.7130 15.7130 15.8106 15.8106 16.0023 16.0023 16.3127 16.3127 16.7799 16.7799 16.8705 16.8705 17.2542 17.2542 18.1047 18.1047 18.2695 18.2695 18.6487 18.6487 18.7532 18.7532 19.3515 19.3515 19.8360 19.8360 20.1015 20.1015 20.5005 20.5005 20.7149 20.7149 20.8243 20.8243 21.4167 21.4167 21.5672 21.5672 22.0382 22.0382 22.2975 22.2975 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 0.8059 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4848 PWs) bands (ev): -72.7528 -72.7528 -72.6918 -72.6918 -72.6817 -72.6817 -72.6816 -72.6816 -39.6181 -39.6181 -39.6086 -39.6086 -39.5865 -39.5865 -39.4348 -39.4348 -30.3083 -30.3083 -30.2673 -30.2673 -26.5521 -26.5521 -26.2998 -26.2998 -26.2289 -26.2289 -26.1658 -26.1658 -25.8623 -25.8623 -25.8077 -25.8077 -25.7749 -25.7749 -25.7120 -25.7120 -9.3073 -9.3073 -9.2096 -9.2096 -8.8244 -8.8244 -8.7894 -8.7894 -8.6940 -8.6940 -8.6657 -8.6657 10.5086 10.5086 12.9121 12.9121 13.2068 13.2068 13.4512 13.4512 13.5104 13.5104 14.3418 14.3418 14.6487 14.6487 14.7301 14.7301 14.9716 14.9716 15.2947 15.2947 16.8020 16.8020 17.1755 17.1755 17.3161 17.3161 17.3843 17.3843 17.6062 17.6062 17.7635 17.7635 18.3410 18.3410 18.5275 18.5275 18.8385 18.8385 19.1510 19.1510 19.3525 19.3525 19.5471 19.5471 19.8015 19.8015 20.3407 20.3407 21.0647 21.0647 21.1170 21.1170 21.2549 21.2549 21.6054 21.6054 21.8930 21.8930 22.5665 22.5665 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 0.7935 0.7935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4867 PWs) bands (ev): -72.7492 -72.7492 -72.6955 -72.6955 -72.6817 -72.6817 -72.6816 -72.6816 -39.6180 -39.6180 -39.6084 -39.6084 -39.5774 -39.5774 -39.4438 -39.4438 -30.3061 -30.3061 -30.2697 -30.2697 -26.5383 -26.5383 -26.2841 -26.2841 -26.2125 -26.2125 -26.1360 -26.1360 -25.8886 -25.8886 -25.8607 -25.8607 -25.7908 -25.7908 -25.6995 -25.6995 -9.3019 -9.3019 -9.2185 -9.2185 -8.8273 -8.8273 -8.7766 -8.7766 -8.7040 -8.7040 -8.6628 -8.6628 10.7537 10.7537 13.1073 13.1073 13.4578 13.4578 13.5578 13.5578 13.5986 13.5986 14.2468 14.2468 14.8060 14.8060 14.9178 14.9178 15.2252 15.2252 15.4630 15.4630 16.3690 16.3690 16.7693 16.7693 16.7922 16.7922 16.9952 16.9952 17.2022 17.2022 17.3720 17.3720 18.4149 18.4149 18.4619 18.4619 18.9273 18.9273 19.0642 19.0642 19.3652 19.3652 19.9274 19.9274 20.0186 20.0186 20.3096 20.3096 20.5992 20.5992 20.6142 20.6142 21.7480 21.7480 21.8878 21.8878 22.0329 22.0329 22.2838 22.2838 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 0.6024 0.6024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4864 PWs) bands (ev): -72.7492 -72.7492 -72.6955 -72.6955 -72.6817 -72.6817 -72.6817 -72.6817 -39.6172 -39.6172 -39.6090 -39.6090 -39.5777 -39.5777 -39.4437 -39.4437 -30.3060 -30.3060 -30.2698 -30.2698 -26.5298 -26.5298 -26.3017 -26.3017 -26.2088 -26.2088 -26.1460 -26.1460 -25.8831 -25.8831 -25.8234 -25.8234 -25.7901 -25.7901 -25.7276 -25.7276 -9.3023 -9.3023 -9.2176 -9.2176 -8.8218 -8.8218 -8.7866 -8.7866 -8.6957 -8.6957 -8.6670 -8.6670 10.7714 10.7714 13.0997 13.0997 13.2130 13.2130 13.6436 13.6436 13.6937 13.6937 14.3716 14.3716 14.6678 14.6678 14.8786 14.8786 15.1275 15.1275 15.4222 15.4222 16.5348 16.5348 16.8062 16.8062 17.0135 17.0135 17.1567 17.1567 17.3571 17.3571 17.6067 17.6067 18.0461 18.0461 18.3494 18.3494 18.7038 18.7038 19.0488 19.0488 19.3384 19.3384 19.6927 19.6927 19.8591 19.8591 20.2238 20.2238 20.7661 20.7661 21.1085 21.1085 21.4563 21.4563 21.6176 21.6176 22.1518 22.1518 22.5004 22.5004 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 0.9155 0.9155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4877 PWs) bands (ev): -72.7427 -72.7427 -72.7021 -72.7021 -72.6817 -72.6817 -72.6817 -72.6817 -39.6152 -39.6152 -39.6100 -39.6100 -39.5616 -39.5616 -39.4600 -39.4600 -30.3018 -30.3018 -30.2743 -30.2743 -26.4833 -26.4833 -26.3259 -26.3259 -26.1530 -26.1530 -26.1283 -26.1283 -25.9048 -25.9048 -25.8627 -25.8627 -25.7837 -25.7837 -25.7793 -25.7793 -9.2934 -9.2934 -9.2305 -9.2305 -8.8049 -8.8049 -8.8000 -8.8000 -8.6854 -8.6854 -8.6777 -8.6777 11.2505 11.2505 13.0434 13.0434 13.4904 13.4904 14.0193 14.0193 14.0660 14.0660 14.5479 14.5479 14.6395 14.6395 15.1738 15.1738 15.3417 15.3417 15.5608 15.5608 16.0328 16.0328 16.3330 16.3330 16.8614 16.8614 16.9179 16.9179 17.0234 17.0234 17.3311 17.3311 17.5584 17.5584 17.6631 17.6631 18.6430 18.6430 18.9806 18.9806 18.9849 18.9849 19.4492 19.4492 19.8198 19.8198 19.8876 19.8876 20.9813 20.9813 21.0088 21.0088 21.5060 21.5060 22.2421 22.2421 22.4193 22.4193 22.4995 22.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 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 ( 4873 PWs) bands (ev): -72.7325 -72.7325 -72.7122 -72.7122 -72.6817 -72.6817 -72.6817 -72.6817 -39.6142 -39.6142 -39.6102 -39.6102 -39.5361 -39.5361 -39.4853 -39.4853 -30.2951 -30.2951 -30.2812 -30.2812 -26.4456 -26.4456 -26.3140 -26.3140 -26.1345 -26.1345 -26.0281 -26.0281 -26.0077 -26.0077 -25.8970 -25.8970 -25.8284 -25.8284 -25.7756 -25.7756 -9.2799 -9.2799 -9.2486 -9.2486 -8.8189 -8.8189 -8.7734 -8.7734 -8.7042 -8.7042 -8.6675 -8.6675 11.9662 11.9662 13.0406 13.0406 14.0154 14.0154 14.3399 14.3399 14.4948 14.4948 14.6667 14.6667 14.7992 14.7992 15.0968 15.0968 15.3060 15.3060 15.6718 15.6718 15.8020 15.8020 15.8982 15.8982 16.1558 16.1558 16.3983 16.3983 16.6636 16.6636 16.8475 16.8475 17.3384 17.3384 17.5632 17.5632 18.4080 18.4080 18.5793 18.5793 18.9563 18.9563 19.4637 19.4637 19.9779 19.9779 20.1827 20.1827 21.0111 21.0111 21.1805 21.1805 21.7053 21.7053 21.9483 21.9483 22.2108 22.2108 22.2966 22.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 4862 PWs) bands (ev): -72.7326 -72.7326 -72.7122 -72.7122 -72.6817 -72.6817 -72.6816 -72.6816 -39.6148 -39.6148 -39.6094 -39.6094 -39.5360 -39.5360 -39.4855 -39.4855 -30.2952 -30.2952 -30.2812 -30.2812 -26.4625 -26.4625 -26.2664 -26.2664 -26.1703 -26.1703 -26.0399 -26.0399 -25.9852 -25.9852 -25.9056 -25.9056 -25.8353 -25.8353 -25.7656 -25.7656 -9.2803 -9.2803 -9.2486 -9.2486 -8.8280 -8.8280 -8.7459 -8.7459 -8.7290 -8.7290 -8.6605 -8.6605 11.9594 11.9594 13.4468 13.4468 14.0416 14.0416 14.1608 14.1608 14.2619 14.2619 14.5837 14.5837 14.8655 14.8655 15.0000 15.0000 15.1394 15.1394 15.3428 15.3428 15.5799 15.5799 15.8620 15.8620 16.1546 16.1546 16.5251 16.5251 16.9989 16.9989 17.2551 17.2551 17.5328 17.5328 17.7460 17.7460 18.2027 18.2027 18.2720 18.2720 19.2551 19.2551 19.6876 19.6876 20.2123 20.2123 20.4252 20.4252 20.8088 20.8088 20.9493 20.9493 21.4626 21.4626 21.8122 21.8122 21.9438 21.9438 22.2289 22.2289 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4854 PWs) bands (ev): -72.7427 -72.7427 -72.7020 -72.7020 -72.6816 -72.6816 -72.6816 -72.6816 -39.6166 -39.6166 -39.6086 -39.6086 -39.5611 -39.5611 -39.4602 -39.4602 -30.3019 -30.3019 -30.2742 -30.2742 -26.5060 -26.5060 -26.2672 -26.2672 -26.2024 -26.2024 -26.0766 -26.0766 -25.9599 -25.9599 -25.8778 -25.8778 -25.8010 -25.8010 -25.7297 -25.7297 -9.2931 -9.2931 -9.2317 -9.2317 -8.8287 -8.8287 -8.7605 -8.7605 -8.7169 -8.7169 -8.6608 -8.6608 11.2317 11.2317 13.4393 13.4393 13.6219 13.6219 13.8524 13.8524 13.9277 13.9277 14.1864 14.1864 14.9542 14.9542 15.0322 15.0322 15.4440 15.4440 15.7130 15.7130 15.8106 15.8106 16.0023 16.0023 16.3127 16.3127 16.7799 16.7799 16.8705 16.8705 17.2542 17.2542 18.1047 18.1047 18.2695 18.2695 18.6487 18.6487 18.7532 18.7532 19.3515 19.3515 19.8360 19.8360 20.1015 20.1015 20.5005 20.5005 20.7149 20.7149 20.8243 20.8243 21.4167 21.4167 21.5672 21.5672 22.0382 22.0382 22.2975 22.2975 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 0.8058 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4850 PWs) bands (ev): -72.7426 -72.7426 -72.7021 -72.7021 -72.6817 -72.6817 -72.6816 -72.6816 -39.6172 -39.6172 -39.6082 -39.6082 -39.5606 -39.5606 -39.4604 -39.4604 -30.3020 -30.3020 -30.2740 -30.2740 -26.5157 -26.5157 -26.2697 -26.2697 -26.1603 -26.1603 -26.0674 -26.0674 -25.9560 -25.9560 -25.9553 -25.9553 -25.7933 -25.7933 -25.7028 -25.7028 -9.2918 -9.2918 -9.2333 -9.2333 -8.8297 -8.8297 -8.7557 -8.7557 -8.7211 -8.7211 -8.6601 -8.6601 11.1757 11.1757 13.6433 13.6433 13.7011 13.7011 13.7787 13.7787 13.9597 13.9597 14.0052 14.0052 15.1392 15.1392 15.4231 15.4231 15.5111 15.5111 15.6700 15.6700 15.8637 15.8637 16.1431 16.1431 16.1520 16.1520 16.2987 16.2987 16.3943 16.3943 16.7637 16.7637 18.3227 18.3227 18.4031 18.4031 18.8089 18.8089 19.0989 19.0989 19.3663 19.3663 20.1416 20.1416 20.2101 20.2101 20.3332 20.3332 20.4205 20.4205 20.5735 20.5735 21.4785 21.4785 21.8841 21.8841 21.9895 21.9895 22.1255 22.1255 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 0.5815 0.5815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4876 PWs) bands (ev): -72.7400 -72.7400 -72.7048 -72.7048 -72.6817 -72.6817 -72.6817 -72.6817 -39.6163 -39.6163 -39.6088 -39.6088 -39.5543 -39.5543 -39.4671 -39.4671 -30.3001 -30.3001 -30.2760 -30.2760 -26.4957 -26.4957 -26.2693 -26.2693 -26.1784 -26.1784 -26.0498 -26.0498 -25.9867 -25.9867 -25.9088 -25.9088 -25.8028 -25.8028 -25.7327 -25.7327 -9.2892 -9.2892 -9.2372 -9.2372 -8.8284 -8.8284 -8.7563 -8.7563 -8.7203 -8.7203 -8.6608 -8.6608 11.4073 11.4073 13.5407 13.5407 13.7222 13.7222 13.9716 13.9716 14.0770 14.0770 14.1778 14.1778 14.9551 14.9551 15.1838 15.1838 15.4420 15.4420 15.6866 15.6866 15.8137 15.8137 16.0543 16.0543 16.1452 16.1452 16.4009 16.4009 16.6328 16.6328 16.9689 16.9689 18.0156 18.0156 18.2345 18.2345 18.6109 18.6109 18.8025 18.8025 19.1784 19.1784 20.0651 20.0651 20.1741 20.1741 20.4637 20.4637 20.5940 20.5940 20.6726 20.6726 21.4479 21.4479 21.7132 21.7132 21.9726 21.9726 22.2112 22.2112 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 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 0.6124 ( 4873 PWs) bands (ev): -72.7325 -72.7325 -72.7122 -72.7122 -72.6817 -72.6817 -72.6817 -72.6817 -39.6141 -39.6141 -39.6102 -39.6102 -39.5361 -39.5361 -39.4853 -39.4853 -30.2951 -30.2951 -30.2812 -30.2812 -26.4456 -26.4456 -26.3140 -26.3140 -26.1345 -26.1345 -26.0281 -26.0281 -26.0077 -26.0077 -25.8970 -25.8970 -25.8284 -25.8284 -25.7756 -25.7756 -9.2799 -9.2799 -9.2486 -9.2486 -8.8189 -8.8189 -8.7734 -8.7734 -8.7042 -8.7042 -8.6675 -8.6675 11.9662 11.9662 13.0406 13.0406 14.0154 14.0154 14.3399 14.3399 14.4948 14.4948 14.6667 14.6667 14.7992 14.7992 15.0968 15.0968 15.3060 15.3060 15.6718 15.6718 15.8020 15.8020 15.8982 15.8982 16.1558 16.1558 16.3983 16.3983 16.6636 16.6636 16.8475 16.8475 17.3384 17.3384 17.5632 17.5632 18.4080 18.4080 18.5793 18.5793 18.9563 18.9563 19.4637 19.4637 19.9779 19.9779 20.1827 20.1827 21.0111 21.0111 21.1805 21.1805 21.7053 21.7053 21.9483 21.9483 22.2108 22.2108 22.2966 22.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 4880 PWs) bands (ev): -72.7224 -72.7224 -72.7224 -72.7224 -72.6817 -72.6817 -72.6817 -72.6817 -39.6122 -39.6122 -39.6121 -39.6121 -39.5106 -39.5106 -39.5106 -39.5106 -30.2882 -30.2882 -30.2882 -30.2882 -26.3819 -26.3819 -26.3819 -26.3819 -26.0412 -26.0412 -26.0412 -26.0412 -25.9932 -25.9932 -25.9931 -25.9931 -25.8010 -25.8010 -25.8009 -25.8009 -9.2647 -9.2647 -9.2647 -9.2647 -8.7986 -8.7986 -8.7986 -8.7986 -8.6831 -8.6831 -8.6831 -8.6831 12.5275 12.5275 12.5275 12.5275 14.5066 14.5066 14.5066 14.5066 14.7409 14.7409 14.7409 14.7409 14.9269 14.9269 14.9269 14.9269 15.5859 15.5859 15.5859 15.5859 15.8444 15.8444 15.8444 15.8444 16.1783 16.1783 16.1783 16.1783 16.5429 16.5429 16.5429 16.5429 16.9366 16.9366 16.9366 16.9366 18.5572 18.5572 18.5573 18.5573 19.0208 19.0208 19.0208 19.0208 19.8988 19.8988 19.8988 19.8988 21.2445 21.2445 21.2445 21.2445 22.0258 22.0258 22.0258 22.0258 22.3264 22.3264 22.3264 22.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4864 PWs) bands (ev): -72.7492 -72.7492 -72.6955 -72.6955 -72.6817 -72.6817 -72.6816 -72.6816 -39.6172 -39.6172 -39.6090 -39.6090 -39.5777 -39.5777 -39.4437 -39.4437 -30.3060 -30.3060 -30.2698 -30.2698 -26.5298 -26.5298 -26.3017 -26.3017 -26.2088 -26.2088 -26.1460 -26.1460 -25.8831 -25.8831 -25.8234 -25.8234 -25.7901 -25.7901 -25.7276 -25.7276 -9.3023 -9.3023 -9.2176 -9.2176 -8.8218 -8.8218 -8.7866 -8.7866 -8.6957 -8.6957 -8.6670 -8.6670 10.7714 10.7714 13.0997 13.0997 13.2130 13.2130 13.6436 13.6436 13.6937 13.6937 14.3716 14.3716 14.6678 14.6678 14.8786 14.8786 15.1275 15.1275 15.4222 15.4222 16.5348 16.5348 16.8062 16.8062 17.0135 17.0135 17.1567 17.1567 17.3571 17.3571 17.6067 17.6067 18.0461 18.0461 18.3494 18.3494 18.7038 18.7038 19.0489 19.0489 19.3384 19.3384 19.6927 19.6927 19.8591 19.8591 20.2238 20.2238 20.7661 20.7661 21.1085 21.1085 21.4563 21.4563 21.6176 21.6176 22.1518 22.1518 22.5004 22.5004 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 0.9155 0.9155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4848 PWs) bands (ev): -72.7528 -72.7528 -72.6918 -72.6918 -72.6817 -72.6817 -72.6816 -72.6816 -39.6181 -39.6181 -39.6086 -39.6086 -39.5865 -39.5865 -39.4348 -39.4348 -30.3083 -30.3083 -30.2673 -30.2673 -26.5521 -26.5521 -26.2999 -26.2999 -26.2289 -26.2289 -26.1658 -26.1658 -25.8623 -25.8623 -25.8077 -25.8077 -25.7749 -25.7749 -25.7120 -25.7120 -9.3073 -9.3073 -9.2096 -9.2096 -8.8244 -8.8244 -8.7894 -8.7894 -8.6940 -8.6940 -8.6657 -8.6657 10.5086 10.5086 12.9121 12.9121 13.2068 13.2068 13.4512 13.4512 13.5104 13.5104 14.3418 14.3418 14.6487 14.6487 14.7301 14.7301 14.9716 14.9716 15.2947 15.2947 16.8020 16.8020 17.1755 17.1755 17.3161 17.3161 17.3843 17.3843 17.6062 17.6062 17.7635 17.7635 18.3410 18.3410 18.5275 18.5275 18.8385 18.8385 19.1510 19.1510 19.3525 19.3525 19.5471 19.5471 19.8015 19.8015 20.3407 20.3407 21.0647 21.0647 21.1170 21.1170 21.2549 21.2549 21.6054 21.6054 21.8930 21.8930 22.5666 22.5666 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 0.7935 0.7935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4864 PWs) bands (ev): -72.7399 -72.7399 -72.7048 -72.7048 -72.6817 -72.6817 -72.6816 -72.6816 -39.6156 -39.6156 -39.6093 -39.6093 -39.5546 -39.5546 -39.4668 -39.4668 -30.3000 -30.3000 -30.2761 -30.2761 -26.4842 -26.4842 -26.2866 -26.2866 -26.1883 -26.1883 -26.0688 -26.0688 -25.9681 -25.9681 -25.8458 -25.8458 -25.8244 -25.8244 -25.7579 -25.7579 -9.2899 -9.2899 -9.2360 -9.2360 -8.8248 -8.8248 -8.7674 -8.7674 -8.7103 -8.7103 -8.6635 -8.6635 11.4556 11.4556 13.2658 13.2658 13.6678 13.6678 14.0067 14.0067 14.0866 14.0866 14.4660 14.4660 14.7891 14.7891 15.1005 15.1005 15.3391 15.3391 15.7405 15.7405 15.8253 15.8253 15.9781 15.9781 16.2698 16.2698 16.8112 16.8112 16.9559 16.9559 17.2005 17.2005 17.6867 17.6867 18.0563 18.0563 18.4023 18.4023 18.6890 18.6890 19.0968 19.0968 19.8660 19.8660 19.9666 19.9666 20.4020 20.4020 20.8428 20.8428 21.0108 21.0108 21.5876 21.5876 21.7773 21.7773 21.9016 21.9016 22.2126 22.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4880 PWs) bands (ev): -72.7326 -72.7326 -72.7122 -72.7122 -72.6817 -72.6817 -72.6817 -72.6817 -39.6149 -39.6149 -39.6095 -39.6095 -39.5360 -39.5360 -39.4855 -39.4855 -30.2952 -30.2952 -30.2812 -30.2812 -26.4626 -26.4626 -26.2661 -26.2661 -26.1707 -26.1707 -26.0398 -26.0398 -25.9858 -25.9858 -25.9052 -25.9052 -25.8347 -25.8347 -25.7660 -25.7660 -9.2803 -9.2803 -9.2486 -9.2486 -8.8280 -8.8280 -8.7461 -8.7461 -8.7288 -8.7288 -8.6606 -8.6606 11.9708 11.9708 13.3845 13.3845 14.0309 14.0309 14.1715 14.1715 14.3051 14.3051 14.5749 14.5749 14.7508 14.7508 14.9942 14.9942 15.2476 15.2476 15.4911 15.4911 15.6518 15.6518 15.8757 15.8757 16.2102 16.2102 16.4124 16.4124 16.7353 16.7353 17.1637 17.1637 17.5179 17.5179 17.8842 17.8842 18.1734 18.1734 18.3440 18.3440 19.1992 19.1992 19.8211 19.8211 20.2232 20.2232 20.4722 20.4722 20.8419 20.8419 20.9408 20.9408 21.4809 21.4809 21.6985 21.6985 21.9268 21.9268 22.2147 22.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4876 PWs) bands (ev): -72.7400 -72.7400 -72.7048 -72.7048 -72.6817 -72.6817 -72.6816 -72.6816 -39.6163 -39.6163 -39.6088 -39.6088 -39.5543 -39.5543 -39.4671 -39.4671 -30.3001 -30.3001 -30.2760 -30.2760 -26.4957 -26.4957 -26.2693 -26.2693 -26.1784 -26.1784 -26.0498 -26.0498 -25.9866 -25.9866 -25.9088 -25.9088 -25.8028 -25.8028 -25.7327 -25.7327 -9.2892 -9.2892 -9.2372 -9.2372 -8.8284 -8.8284 -8.7563 -8.7563 -8.7203 -8.7203 -8.6608 -8.6608 11.4073 11.4073 13.5407 13.5407 13.7222 13.7222 13.9716 13.9716 14.0770 14.0770 14.1778 14.1778 14.9551 14.9551 15.1838 15.1838 15.4420 15.4420 15.6866 15.6866 15.8137 15.8137 16.0543 16.0543 16.1452 16.1452 16.4009 16.4009 16.6328 16.6328 16.9689 16.9689 18.0156 18.0156 18.2345 18.2345 18.6109 18.6109 18.8025 18.8025 19.1784 19.1784 20.0651 20.0651 20.1741 20.1741 20.4637 20.4637 20.5940 20.5940 20.6726 20.6726 21.4479 21.4479 21.7132 21.7132 21.9726 21.9726 22.2112 22.2112 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 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 0.3402 ( 4854 PWs) bands (ev): -72.7427 -72.7427 -72.7020 -72.7020 -72.6817 -72.6817 -72.6816 -72.6816 -39.6166 -39.6166 -39.6086 -39.6086 -39.5611 -39.5611 -39.4602 -39.4602 -30.3019 -30.3019 -30.2742 -30.2742 -26.5060 -26.5060 -26.2672 -26.2672 -26.2024 -26.2024 -26.0766 -26.0766 -25.9600 -25.9600 -25.8778 -25.8778 -25.8010 -25.8010 -25.7296 -25.7296 -9.2931 -9.2931 -9.2317 -9.2317 -8.8287 -8.8287 -8.7605 -8.7605 -8.7169 -8.7169 -8.6608 -8.6608 11.2317 11.2317 13.4393 13.4393 13.6219 13.6219 13.8524 13.8524 13.9277 13.9277 14.1864 14.1864 14.9542 14.9542 15.0322 15.0322 15.4440 15.4440 15.7130 15.7130 15.8106 15.8106 16.0023 16.0023 16.3127 16.3127 16.7799 16.7799 16.8705 16.8705 17.2542 17.2542 18.1047 18.1047 18.2695 18.2695 18.6487 18.6487 18.7532 18.7532 19.3515 19.3515 19.8359 19.8359 20.1015 20.1015 20.5005 20.5005 20.7149 20.7149 20.8243 20.8243 21.4167 21.4167 21.5672 21.5672 22.0382 22.0382 22.2975 22.2975 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 0.8058 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4864 PWs) bands (ev): -72.7399 -72.7399 -72.7048 -72.7048 -72.6817 -72.6817 -72.6816 -72.6816 -39.6156 -39.6156 -39.6093 -39.6093 -39.5546 -39.5546 -39.4668 -39.4668 -30.3000 -30.3000 -30.2761 -30.2761 -26.4842 -26.4842 -26.2866 -26.2866 -26.1883 -26.1883 -26.0688 -26.0688 -25.9681 -25.9681 -25.8458 -25.8458 -25.8244 -25.8244 -25.7578 -25.7578 -9.2899 -9.2899 -9.2360 -9.2360 -8.8248 -8.8248 -8.7674 -8.7674 -8.7103 -8.7103 -8.6635 -8.6635 11.4556 11.4556 13.2658 13.2658 13.6678 13.6678 14.0067 14.0067 14.0866 14.0866 14.4660 14.4660 14.7891 14.7891 15.1005 15.1005 15.3391 15.3391 15.7405 15.7405 15.8253 15.8253 15.9781 15.9781 16.2698 16.2698 16.8112 16.8112 16.9559 16.9559 17.2005 17.2005 17.6867 17.6867 18.0563 18.0563 18.4023 18.4023 18.6890 18.6890 19.0968 19.0968 19.8660 19.8660 19.9666 19.9666 20.4020 20.4020 20.8428 20.8428 21.0108 21.0108 21.5876 21.5876 21.7773 21.7773 21.9016 21.9016 22.2126 22.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4873 PWs) bands (ev): -72.7325 -72.7325 -72.7122 -72.7122 -72.6817 -72.6817 -72.6817 -72.6817 -39.6141 -39.6141 -39.6102 -39.6102 -39.5361 -39.5361 -39.4853 -39.4853 -30.2951 -30.2951 -30.2812 -30.2812 -26.4456 -26.4456 -26.3140 -26.3140 -26.1345 -26.1345 -26.0281 -26.0281 -26.0077 -26.0077 -25.8970 -25.8970 -25.8284 -25.8284 -25.7756 -25.7756 -9.2799 -9.2799 -9.2486 -9.2486 -8.8189 -8.8189 -8.7734 -8.7734 -8.7042 -8.7042 -8.6675 -8.6675 11.9662 11.9662 13.0406 13.0406 14.0154 14.0154 14.3399 14.3399 14.4948 14.4948 14.6667 14.6667 14.7992 14.7992 15.0968 15.0968 15.3060 15.3060 15.6718 15.6718 15.8020 15.8020 15.8982 15.8982 16.1558 16.1558 16.3983 16.3983 16.6636 16.6636 16.8475 16.8475 17.3384 17.3384 17.5632 17.5632 18.4080 18.4080 18.5793 18.5793 18.9563 18.9563 19.4637 19.4637 19.9779 19.9779 20.1827 20.1827 21.0111 21.0111 21.1805 21.1805 21.7053 21.7053 21.9483 21.9483 22.2108 22.2108 22.2966 22.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 4852 PWs) bands (ev): -72.7224 -72.7224 -72.7224 -72.7224 -72.6817 -72.6817 -72.6816 -72.6816 -39.6137 -39.6137 -39.6102 -39.6102 -39.5118 -39.5118 -39.5095 -39.5095 -30.2884 -30.2884 -30.2880 -30.2880 -26.4347 -26.4347 -26.2979 -26.2979 -26.1243 -26.1243 -26.0649 -26.0649 -25.9400 -25.9400 -25.9368 -25.9368 -25.8562 -25.8562 -25.7793 -25.7793 -9.2707 -9.2707 -9.2591 -9.2591 -8.8234 -8.8234 -8.7601 -8.7601 -8.7151 -8.7151 -8.6637 -8.6637 12.6337 12.6337 12.7035 12.7035 14.2918 14.2918 14.3131 14.3131 14.6228 14.6228 14.7443 14.7443 14.8458 14.8458 14.9534 14.9534 15.2140 15.2140 15.3768 15.3768 15.7711 15.7711 15.8031 15.8031 16.1720 16.1720 16.3406 16.3406 16.6419 16.6419 16.9337 16.9337 17.1553 17.1553 17.5274 17.5274 18.0913 18.0913 18.3320 18.3320 19.2848 19.2848 19.3071 19.3071 20.1511 20.1511 20.3421 20.3421 21.0826 21.0826 21.1988 21.1988 21.6613 21.6613 21.7870 21.7870 22.2817 22.2817 22.2833 22.2833 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 0.9982 0.9982 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 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 ( 4880 PWs) bands (ev): -72.7325 -72.7325 -72.7122 -72.7122 -72.6817 -72.6817 -72.6817 -72.6817 -39.6149 -39.6149 -39.6095 -39.6095 -39.5360 -39.5360 -39.4855 -39.4855 -30.2952 -30.2952 -30.2812 -30.2812 -26.4626 -26.4626 -26.2661 -26.2661 -26.1707 -26.1707 -26.0398 -26.0398 -25.9858 -25.9858 -25.9052 -25.9052 -25.8347 -25.8347 -25.7660 -25.7660 -9.2803 -9.2803 -9.2486 -9.2486 -8.8280 -8.8280 -8.7461 -8.7461 -8.7288 -8.7288 -8.6606 -8.6606 11.9708 11.9708 13.3845 13.3845 14.0309 14.0309 14.1715 14.1715 14.3051 14.3051 14.5749 14.5749 14.7508 14.7508 14.9942 14.9942 15.2476 15.2476 15.4911 15.4911 15.6518 15.6518 15.8757 15.8757 16.2102 16.2102 16.4124 16.4124 16.7353 16.7353 17.1637 17.1637 17.5179 17.5179 17.8842 17.8842 18.1734 18.1734 18.3440 18.3440 19.1992 19.1992 19.8211 19.8211 20.2232 20.2232 20.4722 20.4722 20.8419 20.8419 20.9408 20.9408 21.4809 21.4809 21.6985 21.6985 21.9268 21.9268 22.2147 22.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4862 PWs) bands (ev): -72.7325 -72.7325 -72.7122 -72.7122 -72.6817 -72.6817 -72.6816 -72.6816 -39.6148 -39.6148 -39.6094 -39.6094 -39.5360 -39.5360 -39.4855 -39.4855 -30.2952 -30.2952 -30.2812 -30.2812 -26.4625 -26.4625 -26.2664 -26.2664 -26.1703 -26.1703 -26.0399 -26.0399 -25.9852 -25.9852 -25.9056 -25.9056 -25.8353 -25.8353 -25.7656 -25.7656 -9.2803 -9.2803 -9.2486 -9.2486 -8.8280 -8.8280 -8.7459 -8.7459 -8.7289 -8.7289 -8.6605 -8.6605 11.9594 11.9594 13.4468 13.4468 14.0416 14.0416 14.1608 14.1608 14.2619 14.2619 14.5837 14.5837 14.8655 14.8655 15.0000 15.0000 15.1394 15.1394 15.3428 15.3428 15.5799 15.5799 15.8620 15.8620 16.1546 16.1546 16.5251 16.5251 16.9989 16.9989 17.2551 17.2551 17.5328 17.5328 17.7460 17.7460 18.2027 18.2027 18.2720 18.2720 19.2551 19.2551 19.6876 19.6876 20.2123 20.2123 20.4252 20.4252 20.8088 20.8088 20.9493 20.9493 21.4626 21.4626 21.8122 21.8122 21.9438 21.9438 22.2289 22.2289 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4880 PWs) bands (ev): -72.7325 -72.7325 -72.7123 -72.7123 -72.6817 -72.6817 -72.6817 -72.6817 -39.6149 -39.6149 -39.6095 -39.6095 -39.5360 -39.5360 -39.4855 -39.4855 -30.2952 -30.2952 -30.2812 -30.2812 -26.4626 -26.4626 -26.2661 -26.2661 -26.1707 -26.1707 -26.0398 -26.0398 -25.9858 -25.9858 -25.9052 -25.9052 -25.8347 -25.8347 -25.7660 -25.7660 -9.2803 -9.2803 -9.2486 -9.2486 -8.8280 -8.8280 -8.7461 -8.7461 -8.7288 -8.7288 -8.6606 -8.6606 11.9708 11.9708 13.3845 13.3845 14.0309 14.0309 14.1715 14.1715 14.3051 14.3051 14.5749 14.5749 14.7508 14.7508 14.9942 14.9942 15.2476 15.2476 15.4911 15.4911 15.6518 15.6518 15.8757 15.8757 16.2102 16.2102 16.4124 16.4124 16.7353 16.7353 17.1637 17.1637 17.5179 17.5179 17.8842 17.8842 18.1734 18.1734 18.3440 18.3440 19.1993 19.1993 19.8210 19.8210 20.2232 20.2232 20.4722 20.4722 20.8419 20.8419 20.9407 20.9407 21.4809 21.4809 21.6985 21.6985 21.9268 21.9268 22.2147 22.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.3708 ev ! total energy = -1097.15221476 Ry Harris-Foulkes estimate = -1097.15221476 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -307.51630376 Ry hartree contribution = 199.17137684 Ry xc contribution = -188.06700241 Ry ewald contribution = -800.73990805 Ry smearing contrib. (-TS) = -0.00037738 Ry convergence has been achieved in 11 iterations Writing output data file ScIr2.save init_run : 2.95s CPU 3.05s WALL ( 1 calls) electrons : 122.72s CPU 124.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 106.13s CPU 107.56s WALL ( 12 calls) sum_band : 15.33s CPU 15.54s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.21s CPU 1.23s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.23s WALL ( 800 calls) cegterg : 102.90s CPU 104.11s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.77s CPU 2.77s WALL ( 384 calls) addusdens : 0.76s CPU 0.77s WALL ( 12 calls) Called by *egterg: h_psi : 58.16s CPU 58.91s WALL ( 1763 calls) s_psi : 4.64s CPU 4.65s WALL ( 1763 calls) g_psi : 0.11s CPU 0.11s WALL ( 1347 calls) cdiaghg : 31.44s CPU 31.70s WALL ( 1699 calls) cegterg:over : 3.89s CPU 3.91s WALL ( 1347 calls) cegterg:upda : 2.80s CPU 2.96s WALL ( 1347 calls) cegterg:last : 1.11s CPU 1.11s WALL ( 384 calls) cdiaghg:chol : 1.92s CPU 1.92s WALL ( 1699 calls) cdiaghg:inve : 1.53s CPU 1.39s WALL ( 1699 calls) cdiaghg:para : 2.38s CPU 2.54s WALL ( 3398 calls) Called by h_psi: h_psi:vloc : 48.33s CPU 49.13s WALL ( 1763 calls) h_psi:vnl : 9.58s CPU 9.57s WALL ( 1763 calls) add_vuspsi : 5.31s CPU 5.35s WALL ( 1763 calls) General routines calbec : 5.88s CPU 5.82s WALL ( 2147 calls) fft : 0.10s CPU 0.13s WALL ( 366 calls) ffts : 0.04s CPU 0.02s WALL ( 96 calls) fftw : 53.60s CPU 54.48s WALL ( 517880 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 18.94s CPU 19.12s WALL ( 518342 calls) PWSCF : 2m10.57s CPU 2m13.85s WALL This run was terminated on: 19:53:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=