Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 57 16 2140 1687 256 Max 67 58 17 2145 1704 261 Sum 2407 2065 583 77153 61029 9257 bravais-lattice index = 14 lattice parameter (alat) = 9.6754 a.u. unit-cell volume = 631.1961 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 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)= 9.675397 celldm(2)= 1.000000 celldm(3)= 0.804687 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.804687 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.242718 ) PseudoPot. # 1 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 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4023437 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4023437 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 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 0.2071197), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4142395), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6213592), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2071197), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4142395), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6213592), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2071197), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4142395), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6213592), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2071197), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4142395), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6213592), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2071197), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4142395), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6213592), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2071197), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4142395), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6213592), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2071197), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4142395), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6213592), wk = 0.0092593 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 = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 77153 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 61029 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 442, 156) NL pseudopotentials 0.92 Mb ( 221, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2145) G-vector shells 0.01 Mb ( 1014) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.21 Mb ( 442, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.29 Mb ( 272, 2, 156) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 129.99712, renormalised to 130.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 29.5 secs total energy = -2001.35929067 Ry Harris-Foulkes estimate = -2003.59566366 Ry estimated scf accuracy < 2.84306212 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.0 negative rho (up, down): 4.437E-02 0.000E+00 total cpu time spent up to now is 51.6 secs total energy = -1999.51801103 Ry Harris-Foulkes estimate = -2005.60534558 Ry estimated scf accuracy < 22.34891978 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.1 negative rho (up, down): 6.385E+00 0.000E+00 total cpu time spent up to now is 76.6 secs total energy = -2001.74924254 Ry Harris-Foulkes estimate = -2004.22598797 Ry estimated scf accuracy < 43270.40893756 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.8 negative rho (up, down): 2.961E-01 0.000E+00 total cpu time spent up to now is 97.7 secs total energy = -2000.36975138 Ry Harris-Foulkes estimate = -2005.58193784 Ry estimated scf accuracy < 90.72781853 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.4 negative rho (up, down): 1.978E-03 0.000E+00 total cpu time spent up to now is 117.7 secs total energy = -2001.85125064 Ry Harris-Foulkes estimate = -2002.66402293 Ry estimated scf accuracy < 0.37605202 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 137.3 secs total energy = -2002.59723271 Ry Harris-Foulkes estimate = -2002.05497130 Ry estimated scf accuracy < 1.40913962 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.6 total cpu time spent up to now is 150.9 secs total energy = -2002.76633513 Ry Harris-Foulkes estimate = -2002.62742994 Ry estimated scf accuracy < 0.58650855 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 163.8 secs total energy = -2002.75992029 Ry Harris-Foulkes estimate = -2002.76992622 Ry estimated scf accuracy < 0.37897428 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 176.8 secs total energy = -2002.75500647 Ry Harris-Foulkes estimate = -2002.76487128 Ry estimated scf accuracy < 0.17338681 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 189.8 secs total energy = -2002.75697871 Ry Harris-Foulkes estimate = -2002.75830777 Ry estimated scf accuracy < 0.08038425 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 202.6 secs total energy = -2002.75613942 Ry Harris-Foulkes estimate = -2002.75739229 Ry estimated scf accuracy < 0.06533711 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 215.5 secs total energy = -2002.75591968 Ry Harris-Foulkes estimate = -2002.75656088 Ry estimated scf accuracy < 0.05436741 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 228.5 secs total energy = -2002.75606230 Ry Harris-Foulkes estimate = -2002.75718350 Ry estimated scf accuracy < 0.05624996 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 241.4 secs total energy = -2002.75684350 Ry Harris-Foulkes estimate = -2002.75687337 Ry estimated scf accuracy < 0.04170999 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 254.4 secs total energy = -2002.75778240 Ry Harris-Foulkes estimate = -2002.75762643 Ry estimated scf accuracy < 0.03466634 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 267.3 secs total energy = -2002.75736956 Ry Harris-Foulkes estimate = -2002.75787646 Ry estimated scf accuracy < 0.03313033 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 280.9 secs total energy = -2002.75379072 Ry Harris-Foulkes estimate = -2002.75741699 Ry estimated scf accuracy < 0.02380086 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.1 total cpu time spent up to now is 296.8 secs total energy = -2002.75543230 Ry Harris-Foulkes estimate = -2002.75635109 Ry estimated scf accuracy < 0.00209972 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.2 total cpu time spent up to now is 315.4 secs total energy = -2002.75587185 Ry Harris-Foulkes estimate = -2002.75589707 Ry estimated scf accuracy < 0.00009978 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 331.4 secs total energy = -2002.75588483 Ry Harris-Foulkes estimate = -2002.75588467 Ry estimated scf accuracy < 0.00000331 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 350.6 secs total energy = -2002.75588534 Ry Harris-Foulkes estimate = -2002.75588531 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 2.1 total cpu time spent up to now is 365.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7601 PWs) bands (ev): -70.9158 -70.9158 -70.8848 -70.8848 -70.8848 -70.8848 -70.8813 -70.8813 -70.8678 -70.8678 -70.8678 -70.8678 -52.9421 -52.9421 -52.9391 -52.9391 -36.6003 -36.6003 -36.5982 -36.5982 -36.5731 -36.5731 -36.5667 -36.5667 -36.5616 -36.5616 -36.4863 -36.4863 -34.9373 -34.9373 -34.8806 -34.8806 -34.8762 -34.8762 -34.8721 -34.8721 -34.8707 -34.8707 -34.8612 -34.8612 -34.8414 -34.8414 -34.8043 -34.8043 -34.7732 -34.7732 -34.7270 -34.7270 -34.7256 -34.7256 -34.7224 -34.7224 -24.3652 -24.3652 -24.3485 -24.3485 -14.6430 -14.6430 -14.6131 -14.6131 -14.5856 -14.5856 -14.5569 -14.5569 12.0398 12.0398 15.7852 15.7852 16.1923 16.1923 16.2954 16.2954 16.3225 16.3225 16.3514 16.3514 16.4290 16.4290 16.5121 16.5121 16.6816 16.6816 16.7072 16.7072 17.5722 17.5722 18.9837 18.9837 19.0228 19.0228 19.0519 19.0519 19.1732 19.1732 19.2093 19.2093 19.2308 19.2308 19.3552 19.3552 19.4051 19.4051 19.4082 19.4082 19.4532 19.4532 19.4811 19.4811 19.5373 19.5373 19.6186 19.6186 19.7119 19.7119 19.7612 19.7612 19.8069 19.8069 20.1266 20.1266 20.2081 20.2081 20.2088 20.2088 21.1964 21.1964 21.2894 21.2894 21.3456 21.3456 21.4982 21.4982 22.3640 22.3640 22.4230 22.4230 22.4611 22.4611 22.4640 22.4640 22.6205 22.6205 22.7299 22.7299 23.2631 23.2631 23.4019 23.4019 24.8914 24.8914 25.0921 25.0921 25.7807 25.7807 26.2207 26.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7600 PWs) bands (ev): -70.9135 -70.9135 -70.8834 -70.8834 -70.8834 -70.8834 -70.8833 -70.8833 -70.8693 -70.8693 -70.8693 -70.8693 -52.9420 -52.9420 -52.9393 -52.9393 -36.5987 -36.5987 -36.5962 -36.5962 -36.5693 -36.5693 -36.5669 -36.5669 -36.5643 -36.5643 -36.4919 -36.4919 -34.9345 -34.9345 -34.8869 -34.8869 -34.8777 -34.8777 -34.8754 -34.8754 -34.8679 -34.8679 -34.8530 -34.8530 -34.8431 -34.8431 -34.7967 -34.7967 -34.7739 -34.7739 -34.7323 -34.7323 -34.7292 -34.7292 -34.7203 -34.7203 -24.3641 -24.3641 -24.3497 -24.3497 -14.6382 -14.6382 -14.6116 -14.6116 -14.5885 -14.5885 -14.5631 -14.5631 12.3468 12.3468 15.7599 15.7599 15.8097 15.8097 15.8184 15.8184 16.2207 16.2207 16.3030 16.3030 16.5434 16.5434 16.8319 16.8319 17.2224 17.2224 17.2491 17.2491 17.8936 17.8936 18.1593 18.1593 18.2407 18.2407 18.3199 18.3199 19.1425 19.1425 19.1716 19.1716 19.2179 19.2179 19.3396 19.3396 19.3613 19.3613 19.3655 19.3655 19.5334 19.5334 19.6582 19.6582 19.6989 19.6989 19.7341 19.7341 20.0980 20.0980 20.2906 20.2906 20.3566 20.3566 20.4398 20.4398 20.6026 20.6026 20.6554 20.6554 20.7760 20.7760 21.0591 21.0591 21.2399 21.2399 21.3381 21.3381 22.2839 22.2839 22.4427 22.4427 22.5001 22.5001 22.5057 22.5057 22.6297 22.6297 22.8283 22.8283 22.9034 22.9034 23.0348 23.0348 24.4759 24.4759 24.6876 24.6876 25.3478 25.3478 26.4280 26.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.9723 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4142 ( 7624 PWs) bands (ev): -70.9077 -70.9077 -70.8900 -70.8900 -70.8808 -70.8808 -70.8808 -70.8808 -70.8722 -70.8722 -70.8722 -70.8722 -52.9415 -52.9415 -52.9400 -52.9400 -36.5934 -36.5934 -36.5901 -36.5901 -36.5766 -36.5766 -36.5718 -36.5718 -36.5505 -36.5505 -36.5074 -36.5074 -34.9271 -34.9271 -34.9025 -34.9025 -34.8793 -34.8793 -34.8714 -34.8714 -34.8696 -34.8696 -34.8493 -34.8493 -34.8303 -34.8303 -34.7809 -34.7809 -34.7809 -34.7809 -34.7484 -34.7484 -34.7291 -34.7291 -34.7209 -34.7209 -24.3612 -24.3612 -24.3528 -24.3528 -14.6259 -14.6259 -14.6058 -14.6058 -14.5971 -14.5971 -14.5780 -14.5780 13.2085 13.2085 15.4251 15.4251 15.5962 15.5962 15.6122 15.6122 16.0945 16.0945 16.1347 16.1347 16.4778 16.4778 17.1019 17.1019 17.5838 17.5838 17.6797 17.6797 17.7385 17.7385 17.8490 17.8490 17.8572 17.8572 18.2104 18.2104 19.0046 19.0046 19.1183 19.1183 19.2668 19.2668 19.3123 19.3123 19.3499 19.3499 19.4877 19.4877 19.5125 19.5125 19.7912 19.7912 19.7961 19.7961 19.8642 19.8642 19.9866 19.9866 20.5234 20.5234 20.5567 20.5567 20.5870 20.5870 20.7357 20.7357 21.1717 21.1717 21.2355 21.2355 21.2593 21.2593 21.3145 21.3145 21.9202 21.9202 22.0252 22.0252 22.2183 22.2183 22.2523 22.2523 22.3570 22.3570 22.6210 22.6210 22.6786 22.6786 22.7775 22.7775 23.1493 23.1493 23.9186 23.9186 24.1298 24.1298 24.1588 24.1588 25.6579 25.6579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6214 ( 7666 PWs) bands (ev): -70.8995 -70.8995 -70.8995 -70.8995 -70.8771 -70.8771 -70.8771 -70.8771 -70.8771 -70.8771 -70.8771 -70.8771 -52.9408 -52.9408 -52.9408 -52.9408 -36.5857 -36.5857 -36.5857 -36.5857 -36.5815 -36.5815 -36.5815 -36.5815 -36.5288 -36.5288 -36.5288 -36.5288 -34.9164 -34.9164 -34.9164 -34.9164 -34.8776 -34.8776 -34.8776 -34.8776 -34.8593 -34.8593 -34.8593 -34.8593 -34.8019 -34.8019 -34.8019 -34.8019 -34.7649 -34.7649 -34.7649 -34.7649 -34.7250 -34.7250 -34.7250 -34.7250 -24.3570 -24.3570 -24.3570 -24.3570 -14.6105 -14.6105 -14.6105 -14.6105 -14.5942 -14.5942 -14.5942 -14.5942 14.4063 14.4063 14.4063 14.4063 15.7540 15.7540 15.7540 15.7540 15.7715 15.7715 15.7715 15.7715 16.7507 16.7507 16.7507 16.7507 17.7927 17.7927 17.7927 17.7927 17.8115 17.8115 17.8115 17.8115 17.9298 17.9298 17.9298 17.9298 18.8770 18.8770 18.8770 18.8770 19.1816 19.1816 19.1816 19.1816 19.3268 19.3268 19.3268 19.3268 20.0052 20.0052 20.0052 20.0052 20.3307 20.3307 20.3307 20.3307 20.3430 20.3430 20.3430 20.3430 20.7135 20.7135 20.7135 20.7135 20.8188 20.8188 20.8188 20.8188 21.2843 21.2843 21.2843 21.2843 21.7926 21.7926 21.7926 21.7926 21.9623 21.9623 21.9623 21.9623 22.0131 22.0131 22.0131 22.0131 22.7897 22.7897 22.7897 22.7897 22.7941 22.7941 22.7941 22.7941 24.1194 24.1194 24.1194 24.1194 24.7797 24.7797 24.7797 24.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1925-0.0000 ( 7616 PWs) bands (ev): -70.9141 -70.9141 -70.8868 -70.8868 -70.8844 -70.8844 -70.8803 -70.8803 -70.8688 -70.8688 -70.8688 -70.8688 -52.9420 -52.9420 -52.9393 -52.9393 -36.6003 -36.6003 -36.5983 -36.5983 -36.5736 -36.5736 -36.5642 -36.5642 -36.5579 -36.5579 -36.4902 -36.4902 -34.9336 -34.9336 -34.8823 -34.8823 -34.8734 -34.8734 -34.8718 -34.8718 -34.8637 -34.8637 -34.8609 -34.8609 -34.8364 -34.8364 -34.8044 -34.8044 -34.7763 -34.7763 -34.7354 -34.7354 -34.7292 -34.7292 -34.7257 -34.7257 -24.3653 -24.3653 -24.3506 -24.3506 -14.6433 -14.6433 -14.6134 -14.6134 -14.5897 -14.5897 -14.5605 -14.5605 12.3041 12.3041 15.9292 15.9292 16.1319 16.1319 16.3099 16.3099 16.4242 16.4242 16.4934 16.4934 16.5232 16.5232 16.6292 16.6292 16.7796 16.7796 16.8339 16.8339 17.6243 17.6243 18.7467 18.7467 18.8226 18.8226 19.0041 19.0041 19.0451 19.0451 19.1376 19.1376 19.1974 19.1974 19.2419 19.2419 19.3458 19.3458 19.4356 19.4356 19.4915 19.4915 19.5343 19.5343 19.5660 19.5660 19.6064 19.6064 19.7120 19.7120 19.7445 19.7445 19.8588 19.8588 20.0087 20.0087 20.0939 20.0939 20.1187 20.1187 20.6140 20.6140 21.1270 21.1270 21.2073 21.2073 21.2478 21.2478 22.1350 22.1350 22.2972 22.2972 22.5080 22.5080 22.5987 22.5987 22.7630 22.7630 23.1996 23.1996 23.3463 23.3463 23.7968 23.7968 23.9850 23.9850 24.1853 24.1853 25.3579 25.3579 26.8236 26.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1916 0.1916 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7626 PWs) bands (ev): -70.9125 -70.9125 -70.8857 -70.8857 -70.8839 -70.8839 -70.8828 -70.8828 -70.8699 -70.8699 -70.8694 -70.8694 -52.9419 -52.9419 -52.9396 -52.9396 -36.5981 -36.5981 -36.5956 -36.5956 -36.5689 -36.5689 -36.5668 -36.5668 -36.5605 -36.5605 -36.4959 -36.4959 -34.9311 -34.9311 -34.8850 -34.8850 -34.8782 -34.8782 -34.8700 -34.8700 -34.8624 -34.8624 -34.8558 -34.8558 -34.8394 -34.8394 -34.7968 -34.7968 -34.7765 -34.7765 -34.7402 -34.7402 -34.7312 -34.7312 -34.7259 -34.7259 -24.3644 -24.3644 -24.3517 -24.3517 -14.6398 -14.6398 -14.6113 -14.6113 -14.5931 -14.5931 -14.5653 -14.5653 12.6041 12.6041 15.8490 15.8490 15.9420 15.9420 15.9610 15.9610 16.2142 16.2142 16.4414 16.4414 16.7178 16.7178 16.9280 16.9280 17.2218 17.2218 17.3056 17.3056 17.8815 17.8815 18.1552 18.1552 18.2344 18.2344 18.3339 18.3339 19.0165 19.0165 19.0659 19.0659 19.2146 19.2146 19.3039 19.3039 19.3543 19.3543 19.3713 19.3713 19.4171 19.4171 19.6449 19.6449 19.6997 19.6997 19.7484 19.7484 19.9258 19.9258 20.1545 20.1545 20.1993 20.1993 20.2215 20.2215 20.3307 20.3307 20.3494 20.3494 20.6117 20.6117 21.0133 21.0133 21.1368 21.1368 21.2308 21.2308 22.0252 22.0252 22.3108 22.3108 22.4424 22.4424 22.6230 22.6230 22.7578 22.7578 22.9303 22.9303 23.1762 23.1762 23.3252 23.3252 23.8050 23.8050 24.0254 24.0254 25.2404 25.2404 26.8465 26.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.1036 0.1036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4142 ( 7623 PWs) bands (ev): -70.9067 -70.9067 -70.8893 -70.8893 -70.8822 -70.8822 -70.8806 -70.8806 -70.8729 -70.8729 -70.8719 -70.8719 -52.9415 -52.9415 -52.9402 -52.9402 -36.5923 -36.5923 -36.5885 -36.5885 -36.5746 -36.5746 -36.5690 -36.5690 -36.5523 -36.5523 -36.5110 -36.5110 -34.9234 -34.9234 -34.8985 -34.8985 -34.8788 -34.8788 -34.8677 -34.8677 -34.8640 -34.8640 -34.8488 -34.8488 -34.8316 -34.8316 -34.7835 -34.7835 -34.7810 -34.7810 -34.7537 -34.7537 -34.7331 -34.7331 -34.7262 -34.7262 -24.3617 -24.3617 -24.3544 -24.3544 -14.6307 -14.6307 -14.6071 -14.6071 -14.6001 -14.6001 -14.5768 -14.5768 13.4453 13.4453 15.6027 15.6027 15.7265 15.7265 15.7652 15.7652 16.1477 16.1477 16.2877 16.2877 16.6184 16.6184 17.1803 17.1803 17.5446 17.5446 17.6767 17.6767 17.7471 17.7471 18.0010 18.0010 18.0072 18.0072 18.3001 18.3001 18.8527 18.8527 18.9707 18.9707 19.0683 19.0683 19.2251 19.2251 19.3204 19.3204 19.4151 19.4151 19.4817 19.4817 19.6391 19.6391 19.7131 19.7131 19.8783 19.8783 20.0523 20.0523 20.4468 20.4468 20.4962 20.4962 20.5242 20.5242 20.5452 20.5452 20.7724 20.7724 20.9315 20.9315 21.0770 21.0770 21.2286 21.2286 21.2667 21.2667 21.6047 21.6047 22.0816 22.0816 22.2434 22.2434 22.3515 22.3515 22.4906 22.4906 22.8941 22.8941 23.0002 23.0002 23.2194 23.2194 23.8810 23.8810 23.9356 23.9356 24.5398 24.5398 25.7212 25.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9036 0.9036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6214 ( 7608 PWs) bands (ev): -70.8976 -70.8976 -70.8976 -70.8976 -70.8775 -70.8775 -70.8775 -70.8775 -70.8759 -70.8759 -70.8759 -70.8759 -52.9409 -52.9409 -52.9409 -52.9409 -36.5838 -36.5838 -36.5838 -36.5838 -36.5788 -36.5788 -36.5788 -36.5788 -36.5315 -36.5315 -36.5315 -36.5315 -34.9121 -34.9121 -34.9121 -34.9121 -34.8748 -34.8748 -34.8748 -34.8748 -34.8563 -34.8563 -34.8563 -34.8563 -34.8038 -34.8038 -34.8038 -34.8038 -34.7677 -34.7677 -34.7677 -34.7677 -34.7297 -34.7297 -34.7297 -34.7297 -24.3581 -24.3581 -24.3581 -24.3581 -14.6183 -14.6183 -14.6183 -14.6183 -14.5904 -14.5904 -14.5904 -14.5904 14.6142 14.6142 14.6142 14.6142 15.8838 15.8838 15.8838 15.8838 15.9278 15.9278 15.9278 15.9278 16.8144 16.8144 16.8144 16.8144 17.8718 17.8718 17.8718 17.8718 17.8930 17.8930 17.8930 17.8930 18.0103 18.0103 18.0103 18.0103 18.7039 18.7039 18.7039 18.7039 19.2250 19.2250 19.2250 19.2250 19.3996 19.3996 19.3996 19.3996 19.8041 19.8041 19.8041 19.8041 20.0821 20.0821 20.0821 20.0821 20.2713 20.2713 20.2713 20.2713 20.5354 20.5354 20.5354 20.5354 20.6345 20.6345 20.6345 20.6345 21.0791 21.0791 21.0791 21.0791 21.1929 21.1929 21.1929 21.1929 21.8087 21.8087 21.8087 21.8087 22.0910 22.0910 22.0910 22.0910 22.6222 22.6222 22.6222 22.6222 23.1441 23.1441 23.1441 23.1441 23.9694 23.9694 23.9694 23.9694 25.0391 25.0391 25.0391 25.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8894 0.8894 0.8894 0.8894 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 7626 PWs) bands (ev): -70.9097 -70.9097 -70.8915 -70.8915 -70.8846 -70.8846 -70.8787 -70.8787 -70.8703 -70.8703 -70.8688 -70.8688 -52.9417 -52.9417 -52.9400 -52.9400 -36.6001 -36.6001 -36.5964 -36.5964 -36.5763 -36.5763 -36.5619 -36.5619 -36.5451 -36.5451 -36.5006 -36.5006 -34.9249 -34.9249 -34.8875 -34.8875 -34.8781 -34.8781 -34.8630 -34.8630 -34.8516 -34.8516 -34.8504 -34.8504 -34.8232 -34.8232 -34.8046 -34.8046 -34.7838 -34.7838 -34.7587 -34.7587 -34.7408 -34.7408 -34.7280 -34.7280 -24.3650 -24.3650 -24.3554 -24.3554 -14.6420 -14.6420 -14.6179 -14.6179 -14.5950 -14.5950 -14.5680 -14.5680 13.0474 13.0474 15.3663 15.3663 16.2127 16.2127 16.5937 16.5937 16.6734 16.6734 16.8478 16.8478 16.9016 16.9016 16.9762 16.9762 17.0418 17.0418 17.2169 17.2169 17.7630 17.7630 18.2615 18.2615 18.4079 18.4079 18.6021 18.6021 18.7396 18.7396 18.8842 18.8842 18.9132 18.9132 19.1566 19.1566 19.3210 19.3210 19.3358 19.3358 19.4066 19.4066 19.4952 19.4952 19.5774 19.5774 19.6660 19.6660 19.7253 19.7253 19.8116 19.8116 19.8815 19.8815 19.9070 19.9070 19.9832 19.9832 20.1130 20.1130 20.1830 20.1830 20.7389 20.7389 21.1238 21.1238 21.1848 21.1848 21.6754 21.6754 21.9559 21.9559 22.1637 22.1637 22.4176 22.4176 22.6154 22.6154 23.0603 23.0603 23.1261 23.1261 23.3473 23.3473 23.6744 23.6744 25.2940 25.2940 25.5692 25.5692 27.9177 27.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2315 0.2315 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7639 PWs) bands (ev): -70.9082 -70.9082 -70.8913 -70.8913 -70.8838 -70.8838 -70.8807 -70.8807 -70.8718 -70.8718 -70.8691 -70.8691 -52.9417 -52.9417 -52.9401 -52.9401 -36.5978 -36.5978 -36.5922 -36.5922 -36.5727 -36.5727 -36.5649 -36.5649 -36.5479 -36.5479 -36.5061 -36.5061 -34.9231 -34.9231 -34.8850 -34.8850 -34.8741 -34.8741 -34.8679 -34.8679 -34.8535 -34.8535 -34.8469 -34.8469 -34.8300 -34.8300 -34.7975 -34.7975 -34.7820 -34.7820 -34.7619 -34.7619 -34.7407 -34.7407 -34.7317 -34.7317 -24.3643 -24.3643 -24.3560 -24.3560 -14.6411 -14.6411 -14.6168 -14.6168 -14.5971 -14.5971 -14.5706 -14.5706 13.3238 13.3238 15.4348 15.4348 16.2277 16.2277 16.3284 16.3284 16.5788 16.5788 16.8943 16.8943 17.0201 17.0201 17.1949 17.1949 17.3305 17.3305 17.3491 17.3491 17.8190 17.8190 18.0861 18.0861 18.2551 18.2551 18.3992 18.3992 18.6370 18.6370 18.7153 18.7153 18.9680 18.9680 19.1002 19.1002 19.2956 19.2956 19.3060 19.3060 19.4353 19.4353 19.5054 19.5054 19.6054 19.6054 19.6336 19.6336 19.7452 19.7452 19.8257 19.8257 19.9118 19.9118 20.0269 20.0269 20.2145 20.2145 20.2422 20.2422 20.3486 20.3486 20.7258 20.7258 20.9023 20.9023 21.2102 21.2102 21.5858 21.5858 22.0151 22.0151 22.0729 22.0729 22.3357 22.3357 22.5579 22.5579 22.7993 22.7993 22.9300 22.9300 23.5094 23.5094 23.7548 23.7548 24.6034 24.6034 25.5219 25.5219 27.1695 27.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4142 ( 7630 PWs) bands (ev): -70.9019 -70.9019 -70.8896 -70.8896 -70.8840 -70.8840 -70.8805 -70.8805 -70.8760 -70.8760 -70.8720 -70.8720 -52.9415 -52.9415 -52.9406 -52.9406 -36.5916 -36.5916 -36.5822 -36.5822 -36.5727 -36.5727 -36.5646 -36.5646 -36.5521 -36.5521 -36.5203 -36.5203 -34.9160 -34.9160 -34.8916 -34.8916 -34.8745 -34.8745 -34.8609 -34.8609 -34.8561 -34.8561 -34.8415 -34.8415 -34.8326 -34.8326 -34.7896 -34.7896 -34.7826 -34.7826 -34.7701 -34.7701 -34.7412 -34.7412 -34.7354 -34.7354 -24.3626 -24.3626 -24.3578 -24.3578 -14.6374 -14.6374 -14.6202 -14.6202 -14.5957 -14.5957 -14.5774 -14.5774 14.0913 14.0913 15.5904 15.5904 16.1648 16.1648 16.2746 16.2746 16.3409 16.3409 16.6833 16.6833 16.9449 16.9449 17.2856 17.2856 17.6166 17.6166 17.6523 17.6523 17.8043 17.8043 18.2379 18.2379 18.3089 18.3089 18.3501 18.3501 18.5167 18.5167 18.7796 18.7796 18.8303 18.8303 18.9157 18.9157 18.9434 18.9434 19.3782 19.3782 19.4762 19.4762 19.5490 19.5490 19.6013 19.6013 19.7141 19.7141 19.7807 19.7807 19.8552 19.8552 20.0368 20.0368 20.0990 20.0990 20.3776 20.3776 20.4710 20.4710 20.5284 20.5284 20.5613 20.5613 20.7438 20.7438 21.2775 21.2775 21.4649 21.4649 21.7478 21.7478 21.9997 21.9997 22.2504 22.2504 22.3273 22.3273 22.5077 22.5077 22.9108 22.9108 23.4683 23.4683 23.8577 23.8577 24.2567 24.2567 25.1305 25.1305 25.6382 25.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6214 ( 7624 PWs) bands (ev): -70.8946 -70.8946 -70.8946 -70.8946 -70.8810 -70.8810 -70.8810 -70.8810 -70.8761 -70.8761 -70.8761 -70.8761 -52.9411 -52.9411 -52.9411 -52.9411 -36.5825 -36.5825 -36.5825 -36.5825 -36.5705 -36.5705 -36.5705 -36.5705 -36.5392 -36.5392 -36.5392 -36.5392 -34.9043 -34.9043 -34.9043 -34.9043 -34.8694 -34.8694 -34.8694 -34.8694 -34.8476 -34.8476 -34.8476 -34.8476 -34.8088 -34.8088 -34.8088 -34.8088 -34.7766 -34.7766 -34.7766 -34.7766 -34.7386 -34.7386 -34.7386 -34.7386 -24.3602 -24.3602 -24.3602 -24.3602 -14.6297 -14.6297 -14.6297 -14.6297 -14.5868 -14.5868 -14.5868 -14.5868 15.1213 15.1213 15.1213 15.1213 16.1593 16.1593 16.1593 16.1593 16.3202 16.3202 16.3202 16.3202 16.9910 16.9910 16.9910 16.9910 18.0370 18.0370 18.0370 18.0370 18.0809 18.0809 18.0809 18.0809 18.2337 18.2337 18.2337 18.2337 18.4139 18.4139 18.4139 18.4139 19.1532 19.1532 19.1532 19.1532 19.2399 19.2399 19.2399 19.2399 19.4010 19.4010 19.4010 19.4010 19.6448 19.6448 19.6448 19.6448 19.8437 19.8437 19.8437 19.8437 20.0507 20.0507 20.0507 20.0507 20.3178 20.3178 20.3178 20.3178 20.5420 20.5420 20.5420 20.5420 21.0132 21.0132 21.0132 21.0132 21.6746 21.6746 21.6746 21.6746 22.0757 22.0757 22.0757 22.0757 22.3227 22.3227 22.3227 22.3227 23.2660 23.2660 23.2660 23.2660 23.7194 23.7194 23.7194 23.7194 25.5627 25.5627 25.5627 25.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7614 PWs) bands (ev): -70.9063 -70.9063 -70.8958 -70.8958 -70.8848 -70.8848 -70.8775 -70.8775 -70.8703 -70.8703 -70.8675 -70.8675 -52.9414 -52.9414 -52.9404 -52.9404 -36.5999 -36.5999 -36.5943 -36.5943 -36.5781 -36.5781 -36.5612 -36.5612 -36.5350 -36.5350 -36.5094 -36.5094 -34.9185 -34.9185 -34.8932 -34.8932 -34.8794 -34.8794 -34.8536 -34.8536 -34.8509 -34.8509 -34.8429 -34.8429 -34.8118 -34.8118 -34.7956 -34.7956 -34.7875 -34.7875 -34.7850 -34.7850 -34.7471 -34.7471 -34.7292 -34.7292 -24.3640 -24.3640 -24.3585 -24.3585 -14.6391 -14.6391 -14.6244 -14.6244 -14.5953 -14.5953 -14.5723 -14.5723 13.9064 13.9064 14.4605 14.4605 16.2841 16.2841 16.7194 16.7194 16.9387 16.9387 17.0779 17.0779 17.1228 17.1228 17.3222 17.3222 17.4419 17.4419 17.6738 17.6738 17.7148 17.7148 17.8615 17.8615 18.0856 18.0856 18.2167 18.2167 18.4349 18.4349 18.5623 18.5623 18.7956 18.7956 19.0070 19.0070 19.2617 19.2617 19.2828 19.2828 19.3384 19.3384 19.5779 19.5779 19.5851 19.5851 19.6778 19.6778 19.7072 19.7072 19.8142 19.8142 19.8620 19.8620 19.9716 19.9716 20.1461 20.1461 20.1914 20.1914 20.3276 20.3276 20.4782 20.4782 21.0707 21.0707 21.1609 21.1609 21.2850 21.2850 21.6863 21.6863 21.7813 21.7813 22.0784 22.0784 22.6318 22.6318 22.9031 22.9031 23.0548 23.0548 23.3186 23.3186 23.7458 23.7458 25.3932 25.3932 26.8127 26.8127 28.4448 28.4448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9372 0.9372 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7630 PWs) bands (ev): -70.9044 -70.9044 -70.8948 -70.8948 -70.8841 -70.8841 -70.8791 -70.8791 -70.8730 -70.8730 -70.8686 -70.8686 -52.9414 -52.9414 -52.9405 -52.9405 -36.5977 -36.5977 -36.5892 -36.5892 -36.5758 -36.5758 -36.5643 -36.5643 -36.5376 -36.5376 -36.5149 -36.5149 -34.9182 -34.9182 -34.8860 -34.8860 -34.8773 -34.8773 -34.8584 -34.8584 -34.8548 -34.8548 -34.8391 -34.8391 -34.8188 -34.8188 -34.7917 -34.7917 -34.7862 -34.7862 -34.7839 -34.7839 -34.7471 -34.7471 -34.7330 -34.7330 -24.3636 -24.3636 -24.3589 -24.3589 -14.6399 -14.6399 -14.6237 -14.6237 -14.5961 -14.5961 -14.5739 -14.5739 14.1543 14.1543 14.6321 14.6321 16.3855 16.3855 16.6365 16.6365 17.0030 17.0030 17.1446 17.1446 17.1804 17.1804 17.2873 17.2873 17.2993 17.2993 17.7337 17.7337 17.8662 17.8662 17.9752 17.9752 18.0140 18.0140 18.0650 18.0650 18.4614 18.4614 18.5954 18.5954 19.0024 19.0024 19.0879 19.0879 19.1108 19.1108 19.1259 19.1259 19.1697 19.1697 19.3827 19.3827 19.5680 19.5680 19.6802 19.6802 19.7035 19.7035 19.7445 19.7445 19.8036 19.8036 20.0915 20.0915 20.2596 20.2596 20.2835 20.2835 20.3964 20.3964 20.4921 20.4921 20.7905 20.7905 21.1793 21.1793 21.2873 21.2873 21.7019 21.7019 21.9257 21.9257 21.9769 21.9769 22.5114 22.5114 22.6492 22.6492 22.8077 22.8077 23.6216 23.6216 23.8154 23.8154 25.3437 25.3437 25.9499 25.9499 26.4787 26.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4142 ( 7638 PWs) bands (ev): -70.8986 -70.8986 -70.8925 -70.8925 -70.8821 -70.8821 -70.8806 -70.8806 -70.8793 -70.8793 -70.8716 -70.8716 -52.9414 -52.9414 -52.9409 -52.9409 -36.5913 -36.5913 -36.5755 -36.5755 -36.5720 -36.5720 -36.5692 -36.5692 -36.5442 -36.5442 -36.5293 -36.5293 -34.9121 -34.9121 -34.8894 -34.8894 -34.8665 -34.8665 -34.8617 -34.8617 -34.8563 -34.8563 -34.8314 -34.8314 -34.8284 -34.8284 -34.7934 -34.7934 -34.7875 -34.7875 -34.7815 -34.7815 -34.7465 -34.7465 -34.7385 -34.7385 -24.3627 -24.3627 -24.3599 -24.3599 -14.6393 -14.6393 -14.6273 -14.6273 -14.5933 -14.5933 -14.5786 -14.5786 14.8151 14.8151 15.0877 15.0877 16.5348 16.5348 16.5770 16.5770 16.7667 16.7667 16.8269 16.8269 17.0660 17.0660 17.2565 17.2565 17.6265 17.6265 17.8093 17.8093 17.8773 17.8773 18.1054 18.1054 18.2713 18.2713 18.4660 18.4660 18.5521 18.5521 18.5899 18.5899 18.7603 18.7603 18.8953 18.8953 18.9246 18.9246 18.9869 18.9869 19.1271 19.1271 19.1923 19.1923 19.5140 19.5140 19.6203 19.6203 19.6327 19.6327 19.7449 19.7449 19.8842 19.8842 20.1163 20.1163 20.1399 20.1399 20.2431 20.2431 20.4506 20.4506 20.5404 20.5404 20.6237 20.6237 21.2865 21.2865 21.3794 21.3794 21.6085 21.6085 21.7865 21.7865 22.0582 22.0582 22.3165 22.3165 22.3684 22.3684 22.7829 22.7829 23.7791 23.7791 24.0197 24.0197 24.4410 24.4410 24.7345 24.7345 25.9866 25.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6214 ( 7640 PWs) bands (ev): -70.8917 -70.8917 -70.8917 -70.8917 -70.8841 -70.8841 -70.8841 -70.8841 -70.8765 -70.8765 -70.8765 -70.8765 -52.9412 -52.9412 -52.9412 -52.9412 -36.5822 -36.5822 -36.5822 -36.5822 -36.5637 -36.5637 -36.5637 -36.5637 -36.5454 -36.5454 -36.5454 -36.5454 -34.9007 -34.9007 -34.9007 -34.9007 -34.8663 -34.8663 -34.8663 -34.8663 -34.8400 -34.8400 -34.8400 -34.8400 -34.8127 -34.8127 -34.8127 -34.8127 -34.7838 -34.7838 -34.7838 -34.7838 -34.7425 -34.7425 -34.7425 -34.7425 -24.3613 -24.3613 -24.3613 -24.3613 -14.6347 -14.6347 -14.6347 -14.6347 -14.5858 -14.5858 -14.5858 -14.5858 15.4579 15.4579 15.4579 15.4579 16.2956 16.2956 16.2956 16.2956 16.5841 16.5841 16.5841 16.5841 17.1473 17.1473 17.1473 17.1473 18.1331 18.1331 18.1331 18.1331 18.1673 18.1673 18.1673 18.1673 18.2453 18.2453 18.2453 18.2453 18.4868 18.4868 18.4868 18.4868 18.8073 18.8073 18.8073 18.8073 18.9513 18.9513 18.9513 18.9513 19.1831 19.1831 19.1831 19.1831 19.2899 19.2899 19.2899 19.2899 19.8147 19.8147 19.8147 19.8147 19.8866 19.8866 19.8866 19.8866 20.2203 20.2203 20.2203 20.2203 20.3258 20.3258 20.3258 20.3258 20.9891 20.9891 20.9891 20.9891 21.6387 21.6387 21.6387 21.6387 21.9081 21.9081 21.9081 21.9081 22.2801 22.2801 22.2801 22.2801 23.2959 23.2959 23.2959 23.2959 23.6416 23.6416 23.6416 23.6416 25.8181 25.8181 25.8181 25.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7624 PWs) bands (ev): -70.9110 -70.9110 -70.8891 -70.8891 -70.8864 -70.8864 -70.8785 -70.8785 -70.8698 -70.8698 -70.8687 -70.8687 -52.9418 -52.9418 -52.9398 -52.9398 -36.5991 -36.5991 -36.5978 -36.5978 -36.5773 -36.5773 -36.5586 -36.5586 -36.5512 -36.5512 -36.4974 -36.4974 -34.9275 -34.9275 -34.8834 -34.8834 -34.8789 -34.8789 -34.8675 -34.8675 -34.8542 -34.8542 -34.8510 -34.8510 -34.8287 -34.8287 -34.8050 -34.8050 -34.7811 -34.7811 -34.7509 -34.7509 -34.7378 -34.7378 -34.7281 -34.7281 -24.3652 -24.3652 -24.3541 -24.3541 -14.6428 -14.6428 -14.6160 -14.6160 -14.5938 -14.5938 -14.5664 -14.5664 12.8107 12.8107 15.8428 15.8428 16.0140 16.0140 16.3473 16.3473 16.6079 16.6079 16.7083 16.7083 16.7851 16.7851 16.8644 16.8644 17.0264 17.0264 17.1173 17.1173 17.7165 17.7165 18.4596 18.4596 18.4795 18.4795 18.7320 18.7320 18.8328 18.8328 18.9467 18.9467 19.0717 19.0717 19.2322 19.2322 19.2650 19.2650 19.3504 19.3504 19.4779 19.4779 19.5408 19.5408 19.5922 19.5922 19.6362 19.6362 19.7138 19.7138 19.7472 19.7472 19.7972 19.7972 19.8831 19.8831 20.0030 20.0030 20.0752 20.0752 20.3039 20.3039 20.9183 20.9183 21.0515 21.0515 21.1982 21.1982 21.8584 21.8584 22.0837 22.0837 22.3819 22.3819 22.4710 22.4710 22.6206 22.6206 23.0887 23.0887 23.2600 23.2600 23.3869 23.3869 23.5757 23.5757 25.0628 25.0628 25.6997 25.6997 27.0207 27.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7622 PWs) bands (ev): -70.9094 -70.9094 -70.8877 -70.8877 -70.8859 -70.8859 -70.8799 -70.8799 -70.8709 -70.8709 -70.8695 -70.8695 -52.9417 -52.9417 -52.9400 -52.9400 -36.5968 -36.5968 -36.5943 -36.5943 -36.5741 -36.5741 -36.5602 -36.5602 -36.5540 -36.5540 -36.5030 -36.5030 -34.9253 -34.9253 -34.8839 -34.8839 -34.8739 -34.8739 -34.8714 -34.8714 -34.8544 -34.8544 -34.8488 -34.8488 -34.8345 -34.8345 -34.7977 -34.7977 -34.7799 -34.7799 -34.7546 -34.7546 -34.7376 -34.7376 -34.7313 -34.7313 -24.3644 -24.3644 -24.3548 -24.3548 -14.6411 -14.6411 -14.6144 -14.6144 -14.5967 -14.5967 -14.5693 -14.5693 13.0955 13.0955 15.8759 15.8759 15.9057 15.9057 16.2287 16.2287 16.4111 16.4111 16.7307 16.7307 16.9799 16.9799 17.0806 17.0806 17.2030 17.2030 17.4613 17.4613 17.8595 17.8595 18.1047 18.1047 18.2728 18.2728 18.3571 18.3571 18.7777 18.7777 18.8050 18.8050 18.9741 18.9741 19.2157 19.2157 19.2687 19.2687 19.3586 19.3586 19.5374 19.5374 19.5768 19.5768 19.5965 19.5965 19.6604 19.6604 19.7790 19.7790 19.8640 19.8640 19.9387 19.9387 19.9933 19.9933 20.2781 20.2781 20.3018 20.3018 20.3417 20.3417 20.8957 20.8957 20.9325 20.9325 21.1340 21.1340 21.7217 21.7217 22.1198 22.1198 22.3143 22.3143 22.3739 22.3739 22.6482 22.6482 22.9563 22.9563 23.0568 23.0568 23.3900 23.3900 23.5265 23.5265 24.2875 24.2875 25.7809 25.7809 27.2507 27.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1245 0.1245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4142 ( 7636 PWs) bands (ev): -70.9036 -70.9036 -70.8886 -70.8886 -70.8848 -70.8848 -70.8805 -70.8805 -70.8747 -70.8747 -70.8724 -70.8724 -52.9415 -52.9415 -52.9405 -52.9405 -36.5909 -36.5909 -36.5856 -36.5856 -36.5734 -36.5734 -36.5627 -36.5627 -36.5546 -36.5546 -36.5175 -36.5175 -34.9179 -34.9179 -34.8929 -34.8929 -34.8767 -34.8767 -34.8627 -34.8627 -34.8564 -34.8564 -34.8449 -34.8449 -34.8334 -34.8334 -34.7885 -34.7885 -34.7811 -34.7811 -34.7645 -34.7645 -34.7398 -34.7398 -34.7333 -34.7333 -24.3625 -24.3625 -24.3569 -24.3569 -14.6363 -14.6363 -14.6157 -14.6157 -14.5978 -14.5978 -14.5768 -14.5768 13.8906 13.8906 15.8135 15.8135 15.8812 15.8812 16.1161 16.1161 16.2551 16.2551 16.5492 16.5492 16.8875 16.8875 17.2596 17.2596 17.5596 17.5596 17.7104 17.7104 17.7711 17.7711 18.2200 18.2200 18.2444 18.2444 18.3862 18.3862 18.4678 18.4678 18.7693 18.7693 18.8466 18.8466 18.9612 18.9612 19.3050 19.3050 19.3419 19.3419 19.4661 19.4661 19.5393 19.5393 19.7306 19.7306 19.7797 19.7797 19.8023 19.8023 19.9516 19.9516 20.2070 20.2070 20.2684 20.2684 20.4505 20.4505 20.4888 20.4888 20.5844 20.5844 20.6205 20.6205 20.8886 20.8886 21.2083 21.2083 21.4682 21.4682 21.7965 21.7965 22.2260 22.2260 22.3072 22.3072 22.4211 22.4211 22.6681 22.6681 23.1883 23.1883 23.2777 23.2777 23.6592 23.6592 23.7514 23.7514 25.4102 25.4102 25.8583 25.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.6214 ( 7636 PWs) bands (ev): -70.8956 -70.8956 -70.8956 -70.8956 -70.8805 -70.8805 -70.8805 -70.8805 -70.8762 -70.8762 -70.8762 -70.8762 -52.9411 -52.9411 -52.9411 -52.9411 -36.5833 -36.5833 -36.5823 -36.5823 -36.5736 -36.5736 -36.5728 -36.5728 -36.5370 -36.5370 -36.5368 -36.5368 -34.9074 -34.9074 -34.9051 -34.9051 -34.8714 -34.8714 -34.8704 -34.8704 -34.8517 -34.8517 -34.8495 -34.8495 -34.8096 -34.8096 -34.8052 -34.8052 -34.7755 -34.7755 -34.7715 -34.7715 -34.7394 -34.7394 -34.7344 -34.7344 -24.3597 -24.3597 -24.3597 -24.3597 -14.6309 -14.6309 -14.6223 -14.6223 -14.5923 -14.5923 -14.5837 -14.5837 14.9810 14.9810 14.9868 14.9868 16.1012 16.1012 16.1034 16.1034 16.1851 16.1851 16.1891 16.1891 16.9376 16.9376 16.9435 16.9435 17.9802 17.9802 17.9837 17.9837 18.0307 18.0307 18.0513 18.0513 18.1448 18.1448 18.1622 18.1622 18.4858 18.4858 18.4892 18.4892 19.1654 19.1654 19.1719 19.1719 19.3347 19.3347 19.3468 19.3468 19.5660 19.5660 19.5727 19.5727 19.7322 19.7322 19.7480 19.7480 19.9073 19.9073 19.9122 19.9122 20.1721 20.1721 20.1767 20.1767 20.3610 20.3610 20.4222 20.4222 20.6063 20.6063 20.6788 20.6788 21.0439 21.0439 21.0462 21.0462 21.6778 21.6778 21.6809 21.6809 22.1595 22.1595 22.2428 22.2428 22.3771 22.3771 22.3935 22.3935 23.2907 23.2907 23.3227 23.3227 23.8526 23.8526 23.9211 23.9211 24.5751 24.5751 24.5995 24.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 7627 PWs) bands (ev): -70.9063 -70.9063 -70.8940 -70.8940 -70.8882 -70.8882 -70.8757 -70.8757 -70.8705 -70.8705 -70.8688 -70.8688 -52.9414 -52.9414 -52.9404 -52.9404 -36.5981 -36.5981 -36.5952 -36.5952 -36.5827 -36.5827 -36.5540 -36.5540 -36.5398 -36.5398 -36.5084 -36.5084 -34.9191 -34.9191 -34.8905 -34.8905 -34.8809 -34.8809 -34.8591 -34.8591 -34.8484 -34.8484 -34.8396 -34.8396 -34.8133 -34.8133 -34.8026 -34.8026 -34.7870 -34.7870 -34.7762 -34.7762 -34.7478 -34.7478 -34.7307 -34.7307 -24.3640 -24.3640 -24.3585 -24.3585 -14.6400 -14.6400 -14.6238 -14.6238 -14.5936 -14.5936 -14.5738 -14.5738 13.7180 13.7180 14.9731 14.9731 15.8825 15.8825 16.7440 16.7440 16.8148 16.8148 17.0269 17.0269 17.1523 17.1523 17.2787 17.2787 17.4204 17.4204 17.5485 17.5485 17.8258 17.8258 17.9876 17.9876 18.1202 18.1202 18.3606 18.3606 18.4469 18.4469 18.4965 18.4965 18.8719 18.8719 19.0730 19.0730 19.1723 19.1723 19.2798 19.2798 19.3191 19.3191 19.4054 19.4054 19.5104 19.5104 19.5869 19.5869 19.7405 19.7405 19.8831 19.8831 19.9282 19.9282 20.0229 20.0229 20.1573 20.1573 20.1882 20.1882 20.2982 20.2982 20.5499 20.5499 20.9371 20.9371 21.1541 21.1541 21.5091 21.5091 21.7103 21.7103 21.9570 21.9570 22.3234 22.3234 22.6295 22.6295 22.6918 22.6918 22.9788 22.9788 23.3383 23.3383 23.3911 23.3911 26.0283 26.0283 26.7595 26.7595 28.0140 28.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2071 ( 7621 PWs) bands (ev): -70.9045 -70.9045 -70.8927 -70.8927 -70.8873 -70.8873 -70.8767 -70.8767 -70.8720 -70.8720 -70.8699 -70.8699 -52.9414 -52.9414 -52.9405 -52.9405 -36.5956 -36.5956 -36.5906 -36.5906 -36.5805 -36.5805 -36.5561 -36.5561 -36.5425 -36.5425 -36.5138 -36.5138 -34.9183 -34.9183 -34.8836 -34.8836 -34.8782 -34.8782 -34.8644 -34.8644 -34.8492 -34.8492 -34.8387 -34.8387 -34.8213 -34.8213 -34.7976 -34.7976 -34.7843 -34.7843 -34.7761 -34.7761 -34.7479 -34.7479 -34.7345 -34.7345 -24.3637 -24.3637 -24.3589 -24.3589 -14.6406 -14.6406 -14.6231 -14.6231 -14.5950 -14.5950 -14.5750 -14.5750 13.9696 13.9696 15.1240 15.1240 15.9761 15.9761 16.6284 16.6284 16.8800 16.8800 17.0955 17.0955 17.2054 17.2054 17.3026 17.3026 17.5057 17.5057 17.6287 17.6287 17.7910 17.7910 17.9783 17.9783 18.1413 18.1413 18.2190 18.2190 18.3899 18.3899 18.4937 18.4937 18.9257 18.9257 19.0688 19.0688 19.1084 19.1084 19.1848 19.1848 19.2291 19.2291 19.4862 19.4862 19.5338 19.5338 19.5919 19.5919 19.6583 19.6583 19.7485 19.7485 19.8213 19.8213 20.1127 20.1127 20.1981 20.1981 20.3369 20.3369 20.3672 20.3672 20.5804 20.5804 20.8165 20.8165 21.0388 21.0388 21.5188 21.5188 21.6986 21.6986 22.0377 22.0377 22.2166 22.2166 22.5056 22.5056 22.6706 22.6706 22.8997 22.8997 23.2398 23.2398 23.4704 23.4704 25.4031 25.4031 26.4267 26.4267 26.9741 26.9741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.4142 ( 7633 PWs) bands (ev): -70.8988 -70.8988 -70.8903 -70.8903 -70.8862 -70.8862 -70.8794 -70.8794 -70.8768 -70.8768 -70.8728 -70.8728 -52.9414 -52.9414 -52.9409 -52.9409 -36.5896 -36.5896 -36.5807 -36.5807 -36.5744 -36.5744 -36.5597 -36.5597 -36.5489 -36.5489 -36.5281 -36.5281 -34.9120 -34.9120 -34.8883 -34.8883 -34.8712 -34.8712 -34.8603 -34.8603 -34.8505 -34.8505 -34.8372 -34.8372 -34.8291 -34.8291 -34.7938 -34.7938 -34.7846 -34.7846 -34.7785 -34.7785 -34.7490 -34.7490 -34.7384 -34.7384 -24.3627 -24.3627 -24.3599 -24.3599 -14.6410 -14.6410 -14.6242 -14.6242 -14.5955 -14.5955 -14.5779 -14.5779 14.6540 14.6540 15.4967 15.4967 16.1942 16.1942 16.5564 16.5564 16.6751 16.6751 16.7987 16.7987 17.2622 17.2622 17.3563 17.3563 17.6746 17.6746 17.7949 17.7949 17.8443 17.8443 17.9609 17.9609 18.2559 18.2559 18.4075 18.4075 18.4841 18.4841 18.5629 18.5629 18.7710 18.7710 18.8894 18.8894 18.9437 18.9437 18.9876 18.9876 19.1772 19.1772 19.2969 19.2969 19.4187 19.4187 19.5462 19.5462 19.6691 19.6691 19.7741 19.7741 19.9071 19.9071 20.0502 20.0502 20.2119 20.2119 20.3158 20.3158 20.4154 20.4154 20.5892 20.5892 20.7503 20.7503 21.1565 21.1565 21.5033 21.5033 21.5943 21.5943 21.9869 21.9869 22.1623 22.1623 22.3129 22.3129 22.4994 22.4994 22.9201 22.9201 23.5130 23.5130 23.6114 23.6114 24.0508 24.0508 24.9708 24.9708 25.9445 25.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.6214 ( 7636 PWs) bands (ev): -70.8921 -70.8921 -70.8921 -70.8921 -70.8841 -70.8841 -70.8841 -70.8841 -70.8761 -70.8761 -70.8761 -70.8761 -52.9412 -52.9412 -52.9412 -52.9412 -36.5827 -36.5827 -36.5814 -36.5814 -36.5641 -36.5641 -36.5635 -36.5635 -36.5458 -36.5458 -36.5451 -36.5451 -34.9023 -34.9023 -34.8986 -34.8986 -34.8679 -34.8679 -34.8633 -34.8633 -34.8426 -34.8426 -34.8418 -34.8418 -34.8179 -34.8179 -34.8058 -34.8058 -34.7858 -34.7858 -34.7779 -34.7779 -34.7496 -34.7496 -34.7387 -34.7387 -24.3613 -24.3613 -24.3613 -24.3613 -14.6406 -14.6406 -14.6264 -14.6264 -14.5942 -14.5942 -14.5799 -14.5799 15.4891 15.4891 15.5043 15.5043 16.2878 16.2878 16.3293 16.3293 16.4835 16.4835 16.5312 16.5312 17.1887 17.1887 17.2107 17.2107 18.0129 18.0129 18.0413 18.0413 18.1692 18.1692 18.1900 18.1900 18.2848 18.2848 18.2854 18.2854 18.3588 18.3588 18.3948 18.3948 18.8356 18.8356 18.8942 18.8942 18.9833 18.9833 18.9905 18.9905 19.0916 19.0916 19.1152 19.1152 19.2426 19.2426 19.2522 19.2522 19.8616 19.8616 19.8754 19.8754 19.9530 19.9530 19.9734 19.9734 20.1811 20.1811 20.2219 20.2219 20.3441 20.3441 20.4234 20.4234 21.0371 21.0371 21.0383 21.0383 21.6464 21.6464 21.6570 21.6570 21.9665 21.9665 22.0932 22.0932 22.2943 22.2943 22.4064 22.4064 23.2559 23.2559 23.2892 23.2892 23.6759 23.6759 23.7178 23.7178 24.5367 24.5367 24.6004 24.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7608 PWs) bands (ev): -70.9036 -70.9036 -70.8924 -70.8924 -70.8924 -70.8924 -70.8719 -70.8719 -70.8719 -70.8719 -70.8694 -70.8694 -52.9410 -52.9410 -52.9410 -52.9410 -36.5959 -36.5959 -36.5916 -36.5916 -36.5907 -36.5907 -36.5442 -36.5442 -36.5409 -36.5409 -36.5134 -36.5134 -34.9155 -34.9155 -34.8929 -34.8929 -34.8806 -34.8806 -34.8601 -34.8601 -34.8409 -34.8409 -34.8397 -34.8397 -34.7985 -34.7985 -34.7973 -34.7973 -34.7966 -34.7966 -34.7877 -34.7877 -34.7518 -34.7518 -34.7330 -34.7330 -24.3618 -24.3618 -24.3618 -24.3618 -14.6383 -14.6383 -14.6278 -14.6278 -14.5899 -14.5899 -14.5793 -14.5793 14.5676 14.5676 14.6506 14.6506 15.2032 15.2032 16.8222 16.8222 17.1067 17.1067 17.1229 17.1229 17.4276 17.4276 17.5697 17.5697 17.5741 17.5741 17.6827 17.6827 17.7239 17.7239 17.7913 17.7913 18.0543 18.0543 18.1278 18.1278 18.1466 18.1466 18.3436 18.3436 18.9410 18.9410 19.0005 19.0005 19.1701 19.1701 19.2045 19.2045 19.2646 19.2646 19.3206 19.3206 19.3973 19.3973 19.4127 19.4127 19.8938 19.8938 19.8939 19.8939 20.0259 20.0259 20.1339 20.1339 20.1975 20.1975 20.2189 20.2189 20.2676 20.2676 20.6562 20.6562 20.6659 20.6659 21.1373 21.1373 21.7160 21.7160 21.7301 21.7301 21.7644 21.7644 22.5007 22.5007 22.5510 22.5510 22.6494 22.6494 22.7588 22.7588 22.8280 22.8280 23.3478 23.3478 27.3984 27.3984 27.7763 27.7763 28.0342 28.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1002 0.1002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2071 ( 7623 PWs) bands (ev): -70.9020 -70.9020 -70.8918 -70.8918 -70.8918 -70.8918 -70.8728 -70.8728 -70.8728 -70.8728 -70.8718 -70.8718 -52.9410 -52.9410 -52.9410 -52.9410 -36.5907 -36.5907 -36.5891 -36.5891 -36.5891 -36.5891 -36.5467 -36.5467 -36.5433 -36.5433 -36.5191 -36.5191 -34.9155 -34.9155 -34.8834 -34.8834 -34.8786 -34.8786 -34.8656 -34.8656 -34.8414 -34.8414 -34.8402 -34.8402 -34.8112 -34.8112 -34.7974 -34.7974 -34.7928 -34.7928 -34.7787 -34.7787 -34.7525 -34.7525 -34.7370 -34.7370 -24.3618 -24.3618 -24.3618 -24.3618 -14.6401 -14.6401 -14.6266 -14.6266 -14.5921 -14.5921 -14.5789 -14.5789 14.7834 14.7834 14.8616 14.8616 15.3369 15.3369 16.8608 16.8608 17.1668 17.1668 17.1838 17.1838 17.4150 17.4150 17.4618 17.4618 17.5522 17.5522 17.7440 17.7440 17.7896 17.7896 17.8418 17.8418 17.9853 17.9853 18.0845 18.0845 18.1354 18.1354 18.3848 18.3848 18.9314 18.9314 18.9811 18.9811 19.1201 19.1201 19.1262 19.1262 19.2481 19.2481 19.3614 19.3614 19.3680 19.3680 19.4295 19.4295 19.7694 19.7694 19.7779 19.7779 19.8016 19.8016 20.1664 20.1664 20.2302 20.2302 20.2645 20.2645 20.3360 20.3360 20.7706 20.7706 20.7730 20.7730 20.8273 20.8273 21.6253 21.6253 21.6736 21.6736 22.0301 22.0301 22.3600 22.3600 22.4709 22.4709 22.5479 22.5479 22.9141 22.9141 22.9412 22.9412 23.0520 23.0520 26.3784 26.3784 26.4739 26.4739 27.0342 27.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4142 ( 7614 PWs) bands (ev): -70.8955 -70.8955 -70.8895 -70.8895 -70.8895 -70.8895 -70.8785 -70.8785 -70.8748 -70.8748 -70.8748 -70.8748 -52.9412 -52.9412 -52.9412 -52.9412 -36.5852 -36.5852 -36.5843 -36.5843 -36.5755 -36.5755 -36.5521 -36.5521 -36.5486 -36.5486 -36.5342 -36.5342 -34.9099 -34.9099 -34.8858 -34.8858 -34.8729 -34.8729 -34.8549 -34.8549 -34.8460 -34.8460 -34.8421 -34.8421 -34.8235 -34.8235 -34.7939 -34.7939 -34.7907 -34.7907 -34.7776 -34.7776 -34.7552 -34.7552 -34.7400 -34.7400 -24.3618 -24.3618 -24.3618 -24.3618 -14.6434 -14.6434 -14.6246 -14.6246 -14.5965 -14.5965 -14.5779 -14.5779 15.3387 15.3387 15.3979 15.3979 15.7235 15.7235 16.7967 16.7967 16.8993 16.8993 16.9395 16.9395 17.5417 17.5417 17.6515 17.6515 17.6517 17.6517 17.6815 17.6815 17.8112 17.8112 17.8779 17.8779 18.0795 18.0795 18.2285 18.2285 18.2628 18.2628 18.4902 18.4902 18.8478 18.8478 18.8634 18.8634 18.9212 18.9212 18.9459 18.9459 19.0043 19.0043 19.2302 19.2302 19.2343 19.2343 19.2808 19.2808 19.6643 19.6643 19.8041 19.8041 19.8073 19.8073 20.1545 20.1545 20.2430 20.2430 20.2720 20.2720 20.2954 20.2954 20.6257 20.6257 20.9591 20.9591 20.9665 20.9665 21.5537 21.5537 21.5734 21.5734 22.1164 22.1164 22.2736 22.2736 22.2762 22.2762 22.5155 22.5155 23.0170 23.0170 23.0417 23.0417 23.1523 23.1523 24.5844 24.5844 24.6622 24.6622 25.4415 25.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.6214 ( 7644 PWs) bands (ev): -70.8887 -70.8887 -70.8887 -70.8887 -70.8876 -70.8876 -70.8876 -70.8876 -70.8764 -70.8764 -70.8764 -70.8764 -52.9412 -52.9412 -52.9412 -52.9412 -36.5828 -36.5828 -36.5810 -36.5810 -36.5565 -36.5565 -36.5555 -36.5555 -36.5543 -36.5543 -36.5516 -36.5516 -34.9010 -34.9010 -34.8962 -34.8962 -34.8681 -34.8681 -34.8514 -34.8514 -34.8486 -34.8486 -34.8400 -34.8400 -34.8207 -34.8207 -34.8030 -34.8030 -34.7904 -34.7904 -34.7769 -34.7769 -34.7576 -34.7576 -34.7392 -34.7392 -24.3619 -24.3619 -24.3618 -24.3618 -14.6451 -14.6451 -14.6237 -14.6237 -14.5988 -14.5988 -14.5773 -14.5773 15.8069 15.8069 15.8322 15.8322 16.2420 16.2420 16.3312 16.3312 16.5401 16.5401 16.6491 16.6491 17.5243 17.5243 17.6359 17.6359 17.6556 17.6556 17.6924 17.6924 18.1605 18.1605 18.1865 18.1865 18.2856 18.2856 18.2877 18.2877 18.4168 18.4168 18.4886 18.4886 18.7150 18.7150 18.7718 18.7718 18.7811 18.7811 18.8089 18.8089 18.9206 18.9206 18.9250 18.9250 18.9855 18.9855 19.0416 19.0416 19.8903 19.8903 19.8967 19.8967 20.0704 20.0704 20.0911 20.0911 20.1084 20.1084 20.1261 20.1261 20.3111 20.3111 20.3877 20.3877 21.0766 21.0766 21.0786 21.0786 21.6516 21.6516 21.6706 21.6706 22.0284 22.0284 22.1878 22.1878 22.3021 22.3021 22.5044 22.5044 23.0344 23.0344 23.1786 23.1786 23.6560 23.6560 23.7688 23.7688 24.0527 24.0527 24.1063 24.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.8927 0.8927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21.1075 ev ! total energy = -2002.75588535 Ry Harris-Foulkes estimate = -2002.75588535 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -818.24866440 Ry hartree contribution = 496.78467371 Ry xc contribution = -254.34451399 Ry ewald contribution = -1426.94706139 Ry smearing contrib. (-TS) = -0.00031928 Ry convergence has been achieved in 22 iterations Writing output data file Co3W.save init_run : 5.38s CPU 5.69s WALL ( 1 calls) electrons : 354.14s CPU 358.95s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 5.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 307.39s CPU 311.48s WALL ( 22 calls) sum_band : 44.39s CPU 44.88s WALL ( 22 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.09s CPU 0.10s WALL ( 23 calls) newd : 2.15s CPU 2.17s WALL ( 23 calls) mix_rho : 0.11s CPU 0.11s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.73s WALL ( 1260 calls) cegterg : 295.68s CPU 298.28s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.81s WALL ( 616 calls) addusdens : 0.67s CPU 0.68s WALL ( 22 calls) Called by *egterg: h_psi : 191.22s CPU 193.12s WALL ( 1868 calls) s_psi : 12.57s CPU 12.51s WALL ( 1868 calls) g_psi : 0.38s CPU 0.38s WALL ( 1224 calls) cdiaghg : 57.88s CPU 58.71s WALL ( 1840 calls) cegterg:over : 12.77s CPU 12.70s WALL ( 1224 calls) cegterg:upda : 9.24s CPU 9.25s WALL ( 1224 calls) cegterg:last : 4.69s CPU 4.72s WALL ( 616 calls) cdiaghg:chol : 3.60s CPU 3.73s WALL ( 1840 calls) cdiaghg:inve : 2.95s CPU 2.85s WALL ( 1840 calls) cdiaghg:para : 4.95s CPU 4.96s WALL ( 3680 calls) Called by h_psi: h_psi:vloc : 156.92s CPU 158.59s WALL ( 1868 calls) h_psi:vnl : 33.80s CPU 34.01s WALL ( 1868 calls) add_vuspsi : 18.74s CPU 18.82s WALL ( 1868 calls) General routines calbec : 21.29s CPU 21.45s WALL ( 2484 calls) fft : 0.21s CPU 0.21s WALL ( 697 calls) ffts : 0.06s CPU 0.06s WALL ( 180 calls) fftw : 179.96s CPU 181.89s WALL ( 1108036 calls) interpolate : 0.10s CPU 0.12s WALL ( 180 calls) Parallel routines fft_scatter : 56.42s CPU 56.98s WALL ( 1108913 calls) PWSCF : 6m 5.91s CPU 6m13.18s WALL This run was terminated on: 17:13:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=