Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:26 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 49 49 14 1366 1366 211 Max 50 50 15 1370 1370 213 Sum 1777 1777 511 49229 49229 7631 bravais-lattice index = 14 lattice parameter (alat) = 8.9662 a.u. unit-cell volume = 509.6876 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.966157 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 49229 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 352, 112) NL pseudopotentials 0.55 Mb ( 176, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1367) G-vector shells 0.00 Mb ( 367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 352, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.70 Mb ( 204, 2, 112) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 93.99719, renormalised to 94.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 18.9 secs total energy = -1404.65679984 Ry Harris-Foulkes estimate = -1406.02241150 Ry estimated scf accuracy < 1.76772525 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.8 secs total energy = -1403.44102774 Ry Harris-Foulkes estimate = -1406.43132384 Ry estimated scf accuracy < 10.25643465 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.4 total cpu time spent up to now is 46.3 secs total energy = -1404.40376701 Ry Harris-Foulkes estimate = -1406.51212058 Ry estimated scf accuracy < 13.52523379 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 58.1 secs total energy = -1405.40927584 Ry Harris-Foulkes estimate = -1405.41750147 Ry estimated scf accuracy < 0.02513694 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.2 total cpu time spent up to now is 69.4 secs total energy = -1405.41255550 Ry Harris-Foulkes estimate = -1405.41300166 Ry estimated scf accuracy < 0.00136638 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.4 total cpu time spent up to now is 82.3 secs total energy = -1405.41181762 Ry Harris-Foulkes estimate = -1405.41358907 Ry estimated scf accuracy < 0.01850235 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.5 total cpu time spent up to now is 92.8 secs total energy = -1405.41275899 Ry Harris-Foulkes estimate = -1405.41279153 Ry estimated scf accuracy < 0.00026189 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 1.1 total cpu time spent up to now is 101.5 secs total energy = -1405.41277472 Ry Harris-Foulkes estimate = -1405.41277517 Ry estimated scf accuracy < 0.00000153 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.4 total cpu time spent up to now is 115.2 secs total energy = -1405.41277548 Ry Harris-Foulkes estimate = -1405.41277552 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 1.1 total cpu time spent up to now is 123.9 secs total energy = -1405.41277549 Ry Harris-Foulkes estimate = -1405.41277549 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 2.9 total cpu time spent up to now is 135.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -71.7458 -71.7458 -71.6688 -71.6688 -71.6687 -71.6687 -71.6687 -71.6687 -47.4706 -47.4706 -47.3875 -47.3875 -37.4420 -37.4420 -37.4089 -37.4089 -37.4089 -37.4089 -37.2502 -37.2502 -35.8151 -35.8151 -35.7290 -35.7290 -35.7086 -35.7086 -35.7086 -35.7086 -35.5297 -35.5297 -35.5296 -35.5296 -35.4743 -35.4743 -35.4743 -35.4743 -20.4323 -20.4323 -20.2058 -20.2058 -11.8458 -11.8458 -11.8458 -11.8458 -11.4086 -11.4086 -11.4086 -11.4086 11.5061 11.5061 15.4056 15.4056 16.0172 16.0172 16.0384 16.0384 16.0384 16.0384 16.9151 16.9151 17.2114 17.2114 17.2114 17.2114 17.3877 17.3877 17.3877 17.3877 17.9828 17.9828 17.9828 17.9828 19.0546 19.0546 19.2553 19.2553 19.2553 19.2553 19.3597 19.3597 19.3597 19.3597 19.4017 19.4017 19.6089 19.6089 19.6089 19.6089 19.6503 19.6503 19.6503 19.6503 19.7341 19.7341 21.0435 21.0435 21.0838 21.0838 21.0838 21.0838 21.3512 21.3512 21.3512 21.3512 21.3812 21.3812 21.6494 21.6494 24.5562 24.5562 24.5562 24.5562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6129 PWs) bands (ev): -71.7414 -71.7414 -71.6714 -71.6714 -71.6676 -71.6676 -71.6676 -71.6676 -47.4666 -47.4666 -47.3916 -47.3916 -37.4358 -37.4358 -37.4080 -37.4080 -37.4022 -37.4022 -37.2571 -37.2571 -35.8073 -35.8073 -35.7244 -35.7244 -35.7064 -35.7064 -35.6967 -35.6967 -35.5389 -35.5389 -35.5302 -35.5302 -35.4933 -35.4933 -35.4771 -35.4771 -20.4212 -20.4212 -20.2181 -20.2181 -11.8571 -11.8571 -11.8171 -11.8171 -11.4388 -11.4388 -11.3964 -11.3964 11.8706 11.8706 15.4881 15.4881 16.0185 16.0185 16.0291 16.0291 16.1400 16.1400 16.7226 16.7226 17.0929 17.0929 17.1956 17.1956 17.4498 17.4498 17.4535 17.4535 18.0946 18.0946 18.1280 18.1280 18.6375 18.6375 18.8213 18.8213 18.9326 18.9326 19.3336 19.3336 19.3575 19.3575 19.4912 19.4912 19.6280 19.6280 19.6670 19.6670 19.6987 19.6987 19.9036 19.9036 19.9275 19.9275 20.2537 20.2537 21.0015 21.0015 21.0024 21.0024 21.0828 21.0828 21.3726 21.3726 21.3789 21.3789 22.8283 22.8283 24.3890 24.3890 24.4123 24.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6177 PWs) bands (ev): -71.7345 -71.7345 -71.6812 -71.6812 -71.6678 -71.6678 -71.6678 -71.6678 -47.4568 -47.4568 -47.4016 -47.4016 -37.4275 -37.4275 -37.4068 -37.4068 -37.3820 -37.3820 -37.2761 -37.2761 -35.7951 -35.7951 -35.7170 -35.7170 -35.6882 -35.6882 -35.6655 -35.6655 -35.5677 -35.5677 -35.5463 -35.5463 -35.5281 -35.5281 -35.4819 -35.4819 -20.3945 -20.3945 -20.2474 -20.2474 -11.8780 -11.8780 -11.7445 -11.7445 -11.5142 -11.5142 -11.3737 -11.3737 12.8750 12.8750 15.3145 15.3145 16.0234 16.0234 16.0650 16.0650 16.0686 16.0686 16.5385 16.5385 17.2461 17.2461 17.3157 17.3157 17.5749 17.5749 17.5908 17.5908 17.8456 17.8456 17.9824 17.9824 18.0236 18.0236 18.4411 18.4411 18.5651 18.5651 18.7412 18.7412 19.4438 19.4438 19.5153 19.5153 19.6234 19.6234 19.7003 19.7003 19.7772 19.7772 20.1803 20.1803 20.3481 20.3481 20.4289 20.4289 20.5764 20.5764 20.5986 20.5986 21.0765 21.0765 21.5844 21.5844 21.5952 21.5952 22.9219 22.9219 24.2206 24.2206 24.2484 24.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7533 0.7533 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6164 PWs) bands (ev): -71.7278 -71.7278 -71.6876 -71.6876 -71.6674 -71.6674 -71.6674 -71.6674 -47.4503 -47.4503 -47.4083 -47.4083 -37.4244 -37.4244 -37.4061 -37.4061 -37.3661 -37.3661 -37.2896 -37.2896 -35.7907 -35.7907 -35.7155 -35.7155 -35.6595 -35.6595 -35.6355 -35.6355 -35.5968 -35.5968 -35.5849 -35.5849 -35.5299 -35.5299 -35.4834 -35.4834 -20.3763 -20.3763 -20.2669 -20.2669 -11.8877 -11.8877 -11.6825 -11.6825 -11.5773 -11.5773 -11.3631 -11.3631 14.1282 14.1282 14.3738 14.3738 15.6651 15.6651 16.1282 16.1282 16.1316 16.1316 16.8636 16.8636 17.3916 17.3916 17.4324 17.4324 17.6530 17.6530 17.6916 17.6916 17.7206 17.7206 17.7548 17.7548 17.7763 17.7763 18.1363 18.1363 18.2848 18.2848 18.4045 18.4045 19.5319 19.5319 19.5593 19.5593 19.6497 19.6497 19.8707 19.8707 19.9355 19.9355 20.0771 20.0771 20.1088 20.1088 20.7343 20.7343 20.8820 20.8820 21.0622 21.0622 21.0732 21.0732 21.6028 21.6028 21.6371 21.6371 21.6635 21.6635 24.2438 24.2438 24.4029 24.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6129 PWs) bands (ev): -71.7414 -71.7414 -71.6714 -71.6714 -71.6676 -71.6676 -71.6676 -71.6676 -47.4666 -47.4666 -47.3916 -47.3916 -37.4358 -37.4358 -37.4080 -37.4080 -37.4022 -37.4022 -37.2571 -37.2571 -35.8073 -35.8073 -35.7244 -35.7244 -35.7064 -35.7064 -35.6967 -35.6967 -35.5389 -35.5389 -35.5302 -35.5302 -35.4933 -35.4933 -35.4771 -35.4771 -20.4212 -20.4212 -20.2181 -20.2181 -11.8571 -11.8571 -11.8171 -11.8171 -11.4388 -11.4388 -11.3964 -11.3964 11.8706 11.8706 15.4881 15.4881 16.0185 16.0185 16.0291 16.0291 16.1400 16.1400 16.7226 16.7226 17.0930 17.0930 17.1956 17.1956 17.4498 17.4498 17.4535 17.4535 18.0946 18.0946 18.1280 18.1280 18.6375 18.6375 18.8213 18.8213 18.9326 18.9326 19.3336 19.3336 19.3575 19.3575 19.4912 19.4912 19.6280 19.6280 19.6670 19.6670 19.6987 19.6987 19.9036 19.9036 19.9275 19.9275 20.2536 20.2536 21.0015 21.0015 21.0024 21.0024 21.0828 21.0828 21.3726 21.3726 21.3789 21.3789 22.8282 22.8282 24.3890 24.3890 24.4123 24.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6162 PWs) bands (ev): -71.7418 -71.7418 -71.6733 -71.6733 -71.6677 -71.6677 -71.6677 -71.6677 -47.4652 -47.4652 -47.3931 -47.3931 -37.4337 -37.4337 -37.4080 -37.4080 -37.4001 -37.4001 -37.2601 -37.2601 -35.8039 -35.8039 -35.7259 -35.7259 -35.6997 -35.6997 -35.6974 -35.6974 -35.5381 -35.5381 -35.5346 -35.5346 -35.4901 -35.4901 -35.4881 -35.4881 -20.4174 -20.4174 -20.2224 -20.2224 -11.8357 -11.8357 -11.8355 -11.8355 -11.4212 -11.4212 -11.4173 -11.4173 11.9907 11.9907 15.5511 15.5511 15.7004 15.7004 16.2560 16.2560 16.2703 16.2703 16.8080 16.8080 17.0853 17.0853 17.2233 17.2233 17.4508 17.4508 17.4746 17.4746 17.8927 17.8927 18.2154 18.2154 18.4045 18.4045 18.7857 18.7857 18.8744 18.8744 19.2431 19.2431 19.2834 19.2834 19.4279 19.4279 19.5945 19.5945 19.6976 19.6976 19.8788 19.8788 19.9026 19.9026 19.9491 19.9491 20.0361 20.0361 20.9827 20.9827 20.9954 20.9954 21.0313 21.0313 21.5148 21.5148 21.5701 21.5701 22.9530 22.9530 24.1736 24.1736 24.4059 24.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6171 PWs) bands (ev): -71.7342 -71.7342 -71.6815 -71.6815 -71.6675 -71.6675 -71.6675 -71.6675 -47.4568 -47.4568 -47.4016 -47.4016 -37.4258 -37.4258 -37.4070 -37.4070 -37.3838 -37.3838 -37.2756 -37.2756 -35.7910 -35.7910 -35.7198 -35.7198 -35.6932 -35.6932 -35.6683 -35.6683 -35.5632 -35.5632 -35.5386 -35.5386 -35.5224 -35.5224 -35.4930 -35.4930 -20.3948 -20.3948 -20.2471 -20.2471 -11.8638 -11.8638 -11.7719 -11.7719 -11.4850 -11.4850 -11.3897 -11.3897 12.7777 12.7777 15.5075 15.5075 15.6523 15.6523 16.3806 16.3806 16.4167 16.4167 16.5532 16.5532 17.1950 17.1950 17.3323 17.3323 17.4923 17.4923 17.5783 17.5783 17.8113 17.8113 17.9223 17.9223 18.1866 18.1866 18.2808 18.2808 18.5309 18.5309 18.9455 18.9455 19.1804 19.1804 19.2721 19.2721 19.5365 19.5365 19.7404 19.7404 19.8082 19.8082 19.8650 19.8650 20.2182 20.2182 20.2868 20.2868 20.6965 20.6965 21.0503 21.0503 21.1613 21.1613 21.3513 21.3513 21.8231 21.8231 23.5863 23.5863 23.8526 23.8526 24.2131 24.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6168 PWs) bands (ev): -71.7251 -71.7251 -71.6906 -71.6906 -71.6677 -71.6677 -71.6671 -71.6671 -47.4474 -47.4474 -47.4112 -47.4112 -37.4214 -37.4214 -37.4061 -37.4061 -37.3626 -37.3626 -37.2942 -37.2942 -35.7846 -35.7846 -35.7115 -35.7115 -35.6722 -35.6722 -35.6269 -35.6269 -35.6037 -35.6037 -35.5706 -35.5706 -35.5337 -35.5337 -35.4954 -35.4954 -20.3693 -20.3693 -20.2742 -20.2742 -11.8850 -11.8850 -11.6845 -11.6845 -11.5734 -11.5734 -11.3677 -11.3677 14.0072 14.0072 14.8489 14.8489 15.7142 15.7142 15.9418 15.9418 16.3493 16.3493 16.8818 16.8818 17.3584 17.3584 17.3959 17.3959 17.5548 17.5548 17.6745 17.6745 17.7429 17.7429 17.7947 17.7947 17.8983 17.8983 18.0859 18.0859 18.1820 18.1820 18.3702 18.3702 19.2313 19.2313 19.3014 19.3014 19.4449 19.4449 19.7177 19.7177 19.8558 19.8558 20.3289 20.3289 20.4339 20.4339 20.5030 20.5030 20.5879 20.5879 20.7317 20.7317 21.4177 21.4177 21.6160 21.6160 21.8145 21.8145 22.5545 22.5545 23.8749 23.8749 24.0272 24.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9259 0.9259 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6149 PWs) bands (ev): -71.7273 -71.7273 -71.6876 -71.6876 -71.6671 -71.6671 -71.6670 -71.6670 -47.4502 -47.4502 -47.4084 -47.4084 -37.4226 -37.4226 -37.4060 -37.4060 -37.3688 -37.3688 -37.2885 -37.2885 -35.7869 -35.7869 -35.7099 -35.7099 -35.6839 -35.6839 -35.6383 -35.6383 -35.5924 -35.5924 -35.5577 -35.5577 -35.5327 -35.5327 -35.4939 -35.4939 -20.3768 -20.3768 -20.2663 -20.2663 -11.8849 -11.8849 -11.6986 -11.6986 -11.5591 -11.5591 -11.3679 -11.3679 13.5651 13.5651 15.1920 15.1920 15.7755 15.7755 16.0507 16.0507 16.1067 16.1067 16.7712 16.7712 17.2747 17.2747 17.5065 17.5065 17.6206 17.6206 17.6851 17.6851 17.7246 17.7246 17.8037 17.8037 17.8973 17.8973 18.1305 18.1305 18.4137 18.4137 18.5179 18.5179 19.2154 19.2154 19.3248 19.3248 19.3948 19.3948 19.6701 19.6701 19.9151 19.9151 20.1086 20.1086 20.3815 20.3815 20.5741 20.5741 20.6562 20.6562 20.8771 20.8771 21.3167 21.3167 21.5400 21.5400 21.6308 21.6308 22.9241 22.9241 23.4896 23.4896 24.4330 24.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2079 0.2079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6145 PWs) bands (ev): -71.7369 -71.7369 -71.6775 -71.6775 -71.6674 -71.6674 -71.6672 -71.6672 -47.4604 -47.4604 -47.3979 -47.3979 -37.4291 -37.4291 -37.4071 -37.4071 -37.3908 -37.3908 -37.2687 -37.2687 -35.7973 -35.7973 -35.7177 -35.7177 -35.7029 -35.7029 -35.6767 -35.6767 -35.5552 -35.5552 -35.5335 -35.5335 -35.5145 -35.5145 -35.4863 -35.4863 -20.4045 -20.4045 -20.2365 -20.2365 -11.8681 -11.8681 -11.7779 -11.7779 -11.4789 -11.4789 -11.3852 -11.3852 12.4466 12.4466 15.5584 15.5584 15.8989 15.8989 15.9736 15.9736 16.4256 16.4256 16.4649 16.4649 17.1473 17.1473 17.3067 17.3067 17.5307 17.5307 17.5444 17.5444 17.8052 17.8052 18.2050 18.2050 18.3686 18.3686 18.4705 18.4705 18.6686 18.6686 19.0336 19.0336 19.2804 19.2804 19.4452 19.4452 19.5493 19.5493 19.6078 19.6078 19.7721 19.7721 19.8136 19.8136 20.0687 20.0687 20.4833 20.4833 20.9638 20.9638 21.0619 21.0619 21.1685 21.1685 21.2274 21.2274 21.2464 21.2464 23.5871 23.5871 23.9456 23.9456 24.4207 24.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6177 PWs) bands (ev): -71.7345 -71.7345 -71.6812 -71.6812 -71.6678 -71.6678 -71.6678 -71.6678 -47.4568 -47.4568 -47.4016 -47.4016 -37.4275 -37.4275 -37.4068 -37.4068 -37.3820 -37.3820 -37.2761 -37.2761 -35.7951 -35.7951 -35.7170 -35.7170 -35.6882 -35.6882 -35.6655 -35.6655 -35.5677 -35.5677 -35.5463 -35.5463 -35.5281 -35.5281 -35.4819 -35.4819 -20.3945 -20.3945 -20.2474 -20.2474 -11.8780 -11.8780 -11.7445 -11.7445 -11.5142 -11.5142 -11.3737 -11.3737 12.8750 12.8750 15.3145 15.3145 16.0233 16.0233 16.0650 16.0650 16.0686 16.0686 16.5385 16.5385 17.2461 17.2461 17.3157 17.3157 17.5749 17.5749 17.5908 17.5908 17.8456 17.8456 17.9824 17.9824 18.0236 18.0236 18.4411 18.4411 18.5651 18.5651 18.7412 18.7412 19.4438 19.4438 19.5153 19.5153 19.6234 19.6234 19.7003 19.7003 19.7772 19.7772 20.1803 20.1803 20.3481 20.3481 20.4289 20.4289 20.5764 20.5764 20.5986 20.5986 21.0765 21.0765 21.5844 21.5844 21.5952 21.5952 22.9219 22.9219 24.2206 24.2206 24.2484 24.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7535 0.7535 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6171 PWs) bands (ev): -71.7343 -71.7343 -71.6815 -71.6815 -71.6675 -71.6675 -71.6675 -71.6675 -47.4568 -47.4568 -47.4016 -47.4016 -37.4258 -37.4258 -37.4070 -37.4070 -37.3838 -37.3838 -37.2756 -37.2756 -35.7910 -35.7910 -35.7198 -35.7198 -35.6933 -35.6933 -35.6683 -35.6683 -35.5632 -35.5632 -35.5386 -35.5386 -35.5224 -35.5224 -35.4930 -35.4930 -20.3948 -20.3948 -20.2471 -20.2471 -11.8638 -11.8638 -11.7719 -11.7719 -11.4850 -11.4850 -11.3897 -11.3897 12.7777 12.7777 15.5076 15.5076 15.6523 15.6523 16.3805 16.3805 16.4167 16.4167 16.5532 16.5532 17.1950 17.1950 17.3323 17.3323 17.4923 17.4923 17.5783 17.5783 17.8113 17.8113 17.9223 17.9223 18.1866 18.1866 18.2808 18.2808 18.5309 18.5309 18.9455 18.9455 19.1804 19.1804 19.2720 19.2720 19.5365 19.5365 19.7404 19.7404 19.8082 19.8082 19.8650 19.8650 20.2182 20.2182 20.2867 20.2867 20.6965 20.6965 21.0503 21.0503 21.1612 21.1612 21.3513 21.3513 21.8231 21.8231 23.5862 23.5862 23.8526 23.8526 24.2131 24.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6182 PWs) bands (ev): -71.7283 -71.7283 -71.6876 -71.6876 -71.6679 -71.6679 -71.6679 -71.6679 -47.4502 -47.4502 -47.4084 -47.4084 -37.4200 -37.4200 -37.4077 -37.4077 -37.3711 -37.3711 -37.2879 -37.2879 -35.7759 -35.7759 -35.7294 -35.7294 -35.6724 -35.6724 -35.6594 -35.6594 -35.5704 -35.5704 -35.5556 -35.5556 -35.5173 -35.5173 -35.5164 -35.5164 -20.3772 -20.3772 -20.2659 -20.2659 -11.8166 -11.8166 -11.8160 -11.8160 -11.4427 -11.4427 -11.4356 -11.4356 13.3094 13.3094 15.2871 15.2871 15.8641 15.8641 16.4413 16.4413 16.7513 16.7513 16.8041 16.8041 17.0691 17.0691 17.3666 17.3666 17.4825 17.4825 17.6497 17.6497 17.7421 17.7421 17.8200 17.8200 17.8212 17.8212 18.1379 18.1379 18.1383 18.1383 18.6906 18.6906 18.9374 18.9374 19.0306 19.0306 19.5364 19.5364 19.8049 19.8049 19.8167 19.8167 19.8792 19.8792 19.8965 19.8965 20.0674 20.0674 20.8960 20.8960 20.9396 20.9396 21.3141 21.3141 22.1634 22.1634 22.1996 22.1996 23.2283 23.2283 23.9818 23.9818 24.1118 24.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6158 PWs) bands (ev): -71.7176 -71.7176 -71.6978 -71.6978 -71.6671 -71.6671 -71.6670 -71.6670 -47.4398 -47.4398 -47.4189 -47.4189 -37.4156 -37.4156 -37.4075 -37.4075 -37.3493 -37.3493 -37.3079 -37.3079 -35.7688 -35.7688 -35.7213 -35.7213 -35.6616 -35.6616 -35.6195 -35.6195 -35.6109 -35.6109 -35.5662 -35.5662 -35.5392 -35.5392 -35.5156 -35.5156 -20.3498 -20.3498 -20.2945 -20.2945 -11.8619 -11.8619 -11.7353 -11.7353 -11.5205 -11.5205 -11.3932 -11.3932 14.2896 14.2896 15.2472 15.2472 15.6913 15.6913 15.8711 15.8711 16.8840 16.8840 16.9390 16.9390 17.2206 17.2206 17.3636 17.3636 17.4036 17.4036 17.6632 17.6632 17.6866 17.6866 17.7829 17.7829 17.8230 17.8230 18.0131 18.0131 18.0725 18.0725 18.2484 18.2484 18.7688 18.7688 18.8729 18.8729 19.4413 19.4413 19.5184 19.5184 19.7848 19.7848 20.0494 20.0494 20.1019 20.1019 20.2480 20.2480 20.9225 20.9225 21.1501 21.1501 21.7106 21.7106 22.0005 22.0005 22.2450 22.2450 23.1393 23.1393 23.5304 23.5304 23.7999 23.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.0000 0.3849-0.5443 ( 6135 PWs) bands (ev): -71.7169 -71.7169 -71.6970 -71.6970 -71.6674 -71.6674 -71.6664 -71.6664 -47.4398 -47.4398 -47.4189 -47.4189 -37.4170 -37.4170 -37.4062 -37.4062 -37.3483 -37.3483 -37.3082 -37.3082 -35.7760 -35.7760 -35.7041 -35.7041 -35.6714 -35.6714 -35.6261 -35.6261 -35.5982 -35.5982 -35.5711 -35.5711 -35.5446 -35.5446 -35.5106 -35.5106 -20.3496 -20.3496 -20.2947 -20.2947 -11.8857 -11.8857 -11.6412 -11.6412 -11.6148 -11.6148 -11.3689 -11.3689 14.5860 14.5860 15.2160 15.2160 15.3749 15.3749 15.8256 15.8256 16.4254 16.4254 16.8969 16.8969 17.3454 17.3454 17.4126 17.4126 17.5068 17.5068 17.5721 17.5721 17.7426 17.7426 17.7693 17.7693 17.8271 17.8271 18.1106 18.1106 18.1242 18.1242 18.6054 18.6054 18.7001 18.7001 19.0963 19.0963 19.2183 19.2183 19.2954 19.2954 19.9361 19.9361 20.2308 20.2308 20.4114 20.4114 20.4565 20.4565 20.8321 20.8321 20.9478 20.9478 21.5400 21.5400 21.8806 21.8806 22.2492 22.2492 22.6529 22.6529 23.2634 23.2634 24.3227 24.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0283 0.0283 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6149 PWs) bands (ev): -71.7273 -71.7273 -71.6876 -71.6876 -71.6671 -71.6671 -71.6670 -71.6670 -47.4502 -47.4502 -47.4084 -47.4084 -37.4226 -37.4226 -37.4060 -37.4060 -37.3688 -37.3688 -37.2885 -37.2885 -35.7869 -35.7869 -35.7099 -35.7099 -35.6839 -35.6839 -35.6383 -35.6383 -35.5924 -35.5924 -35.5577 -35.5577 -35.5327 -35.5327 -35.4939 -35.4939 -20.3768 -20.3768 -20.2663 -20.2663 -11.8849 -11.8849 -11.6986 -11.6986 -11.5591 -11.5591 -11.3679 -11.3679 13.5651 13.5651 15.1920 15.1920 15.7755 15.7755 16.0507 16.0507 16.1067 16.1067 16.7712 16.7712 17.2747 17.2747 17.5065 17.5065 17.6206 17.6206 17.6851 17.6851 17.7246 17.7246 17.8037 17.8037 17.8973 17.8973 18.1305 18.1305 18.4137 18.4137 18.5179 18.5179 19.2154 19.2154 19.3248 19.3248 19.3948 19.3948 19.6701 19.6701 19.9151 19.9151 20.1086 20.1086 20.3815 20.3815 20.5742 20.5742 20.6562 20.6562 20.8771 20.8771 21.3167 21.3167 21.5400 21.5400 21.6308 21.6308 22.9241 22.9241 23.4896 23.4896 24.4330 24.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2079 0.2079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6164 PWs) bands (ev): -71.7278 -71.7278 -71.6876 -71.6876 -71.6674 -71.6674 -71.6674 -71.6674 -47.4503 -47.4503 -47.4083 -47.4083 -37.4244 -37.4244 -37.4061 -37.4061 -37.3661 -37.3661 -37.2896 -37.2896 -35.7907 -35.7907 -35.7155 -35.7155 -35.6594 -35.6594 -35.6355 -35.6355 -35.5968 -35.5968 -35.5849 -35.5849 -35.5299 -35.5299 -35.4834 -35.4834 -20.3763 -20.3763 -20.2669 -20.2669 -11.8877 -11.8877 -11.6825 -11.6825 -11.5773 -11.5773 -11.3631 -11.3631 14.1282 14.1282 14.3738 14.3738 15.6650 15.6650 16.1282 16.1282 16.1316 16.1316 16.8636 16.8636 17.3916 17.3916 17.4324 17.4324 17.6530 17.6530 17.6916 17.6916 17.7206 17.7206 17.7548 17.7548 17.7763 17.7763 18.1363 18.1363 18.2849 18.2849 18.4046 18.4046 19.5319 19.5319 19.5593 19.5593 19.6497 19.6497 19.8707 19.8707 19.9355 19.9355 20.0771 20.0771 20.1088 20.1088 20.7343 20.7343 20.8820 20.8820 21.0622 21.0622 21.0732 21.0732 21.6028 21.6028 21.6371 21.6371 21.6635 21.6635 24.2438 24.2438 24.4029 24.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6168 PWs) bands (ev): -71.7251 -71.7251 -71.6905 -71.6905 -71.6677 -71.6677 -71.6671 -71.6671 -47.4474 -47.4474 -47.4112 -47.4112 -37.4215 -37.4215 -37.4061 -37.4061 -37.3626 -37.3626 -37.2942 -37.2942 -35.7846 -35.7846 -35.7115 -35.7115 -35.6722 -35.6722 -35.6269 -35.6269 -35.6037 -35.6037 -35.5706 -35.5706 -35.5337 -35.5337 -35.4954 -35.4954 -20.3693 -20.3693 -20.2742 -20.2742 -11.8850 -11.8850 -11.6845 -11.6845 -11.5734 -11.5734 -11.3677 -11.3677 14.0072 14.0072 14.8489 14.8489 15.7142 15.7142 15.9418 15.9418 16.3493 16.3493 16.8818 16.8818 17.3584 17.3584 17.3959 17.3959 17.5548 17.5548 17.6745 17.6745 17.7429 17.7429 17.7947 17.7947 17.8983 17.8983 18.0859 18.0859 18.1820 18.1820 18.3702 18.3702 19.2313 19.2313 19.3014 19.3014 19.4449 19.4449 19.7177 19.7177 19.8558 19.8558 20.3289 20.3289 20.4339 20.4339 20.5030 20.5030 20.5879 20.5879 20.7317 20.7317 21.4177 21.4177 21.6160 21.6160 21.8145 21.8145 22.5545 22.5545 23.8749 23.8749 24.0272 24.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9260 0.9260 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6158 PWs) bands (ev): -71.7176 -71.7176 -71.6978 -71.6978 -71.6671 -71.6671 -71.6670 -71.6670 -47.4398 -47.4398 -47.4189 -47.4189 -37.4156 -37.4156 -37.4075 -37.4075 -37.3493 -37.3493 -37.3079 -37.3079 -35.7688 -35.7688 -35.7213 -35.7213 -35.6616 -35.6616 -35.6195 -35.6195 -35.6109 -35.6109 -35.5662 -35.5662 -35.5392 -35.5392 -35.5156 -35.5156 -20.3498 -20.3498 -20.2945 -20.2945 -11.8619 -11.8619 -11.7353 -11.7353 -11.5205 -11.5205 -11.3932 -11.3932 14.2896 14.2896 15.2472 15.2472 15.6913 15.6913 15.8711 15.8711 16.8840 16.8840 16.9390 16.9390 17.2206 17.2206 17.3636 17.3636 17.4036 17.4036 17.6632 17.6632 17.6866 17.6866 17.7829 17.7829 17.8230 17.8230 18.0131 18.0131 18.0725 18.0725 18.2484 18.2484 18.7688 18.7688 18.8729 18.8729 19.4413 19.4413 19.5184 19.5184 19.7848 19.7848 20.0494 20.0494 20.1019 20.1019 20.2480 20.2480 20.9225 20.9225 21.1501 21.1501 21.7106 21.7106 22.0005 22.0005 22.2450 22.2450 23.1393 23.1393 23.5304 23.5304 23.7999 23.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.0000-0.5774-0.4082 ( 6130 PWs) bands (ev): -71.7064 -71.7064 -71.7063 -71.7063 -71.6673 -71.6673 -71.6673 -71.6673 -47.4294 -47.4294 -47.4294 -47.4294 -37.4109 -37.4109 -37.4109 -37.4109 -37.3279 -37.3279 -37.3279 -37.3279 -35.7463 -35.7463 -35.7463 -35.7463 -35.6260 -35.6260 -35.6260 -35.6260 -35.6031 -35.6031 -35.6031 -35.6031 -35.5267 -35.5267 -35.5267 -35.5267 -20.3223 -20.3223 -20.3223 -20.3223 -11.8073 -11.8073 -11.8073 -11.8073 -11.4482 -11.4482 -11.4482 -11.4482 14.9086 14.9086 14.9086 14.9086 15.7554 15.7554 15.7554 15.7554 17.1104 17.1104 17.1104 17.1104 17.2318 17.2318 17.2319 17.2319 17.4701 17.4701 17.4701 17.4701 17.7601 17.7601 17.7601 17.7601 17.9352 17.9352 17.9352 17.9352 18.1061 18.1061 18.1061 18.1061 18.4755 18.4755 18.4755 18.4755 19.6979 19.6979 19.6979 19.6979 19.7563 19.7563 19.7563 19.7563 19.9659 19.9659 19.9659 19.9659 21.1553 21.1553 21.1553 21.1553 22.2039 22.2039 22.2039 22.2039 22.5571 22.5571 22.5571 22.5571 23.8456 23.8456 23.8456 23.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6171 PWs) bands (ev): -71.7343 -71.7343 -71.6815 -71.6815 -71.6676 -71.6676 -71.6675 -71.6675 -47.4568 -47.4568 -47.4016 -47.4016 -37.4258 -37.4258 -37.4070 -37.4070 -37.3838 -37.3838 -37.2756 -37.2756 -35.7910 -35.7910 -35.7198 -35.7198 -35.6932 -35.6932 -35.6683 -35.6683 -35.5632 -35.5632 -35.5386 -35.5386 -35.5224 -35.5224 -35.4930 -35.4930 -20.3948 -20.3948 -20.2471 -20.2471 -11.8638 -11.8638 -11.7719 -11.7719 -11.4850 -11.4850 -11.3897 -11.3897 12.7777 12.7777 15.5075 15.5075 15.6523 15.6523 16.3805 16.3805 16.4167 16.4167 16.5532 16.5532 17.1950 17.1950 17.3323 17.3323 17.4923 17.4923 17.5783 17.5783 17.8113 17.8113 17.9223 17.9223 18.1866 18.1866 18.2809 18.2809 18.5309 18.5309 18.9455 18.9455 19.1804 19.1804 19.2720 19.2720 19.5365 19.5365 19.7404 19.7404 19.8082 19.8082 19.8650 19.8650 20.2182 20.2182 20.2867 20.2867 20.6965 20.6965 21.0503 21.0503 21.1612 21.1612 21.3513 21.3513 21.8231 21.8231 23.5863 23.5863 23.8526 23.8526 24.2131 24.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 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 ( 6145 PWs) bands (ev): -71.7369 -71.7369 -71.6775 -71.6775 -71.6674 -71.6674 -71.6673 -71.6673 -47.4604 -47.4604 -47.3979 -47.3979 -37.4291 -37.4291 -37.4071 -37.4071 -37.3908 -37.3908 -37.2687 -37.2687 -35.7973 -35.7973 -35.7177 -35.7177 -35.7029 -35.7029 -35.6767 -35.6767 -35.5552 -35.5552 -35.5335 -35.5335 -35.5145 -35.5145 -35.4863 -35.4863 -20.4045 -20.4045 -20.2365 -20.2365 -11.8681 -11.8681 -11.7779 -11.7779 -11.4789 -11.4789 -11.3852 -11.3852 12.4466 12.4466 15.5584 15.5584 15.8989 15.8989 15.9736 15.9736 16.4256 16.4256 16.4649 16.4649 17.1473 17.1473 17.3067 17.3067 17.5307 17.5307 17.5444 17.5444 17.8052 17.8052 18.2050 18.2050 18.3686 18.3686 18.4705 18.4705 18.6686 18.6686 19.0336 19.0336 19.2804 19.2804 19.4452 19.4452 19.5493 19.5493 19.6078 19.6078 19.7721 19.7721 19.8136 19.8136 20.0688 20.0688 20.4833 20.4833 20.9638 20.9638 21.0619 21.0619 21.1685 21.1685 21.2274 21.2274 21.2464 21.2464 23.5871 23.5871 23.9456 23.9456 24.4207 24.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6151 PWs) bands (ev): -71.7247 -71.7247 -71.6901 -71.6901 -71.6675 -71.6675 -71.6669 -71.6669 -47.4474 -47.4474 -47.4112 -47.4112 -37.4198 -37.4198 -37.4065 -37.4065 -37.3644 -37.3644 -37.2933 -37.2933 -35.7800 -35.7800 -35.7119 -35.7119 -35.6841 -35.6841 -35.6350 -35.6350 -35.5953 -35.5953 -35.5471 -35.5471 -35.5383 -35.5383 -35.5065 -35.5065 -20.3697 -20.3697 -20.2738 -20.2738 -11.8756 -11.8756 -11.7187 -11.7187 -11.5376 -11.5376 -11.3787 -11.3787 13.6715 13.6715 15.4489 15.4489 15.5702 15.5702 16.0530 16.0530 16.5149 16.5149 16.8237 16.8237 17.2955 17.2955 17.3843 17.3843 17.5219 17.5219 17.6004 17.6004 17.6623 17.6623 17.8886 17.8886 17.9297 17.9297 18.0667 18.0667 18.3166 18.3166 18.4981 18.4981 18.8925 18.8925 19.1372 19.1372 19.4193 19.4193 19.5191 19.5191 19.8106 19.8106 20.1579 20.1579 20.2174 20.2174 20.4650 20.4650 20.8233 20.8233 20.9285 20.9285 21.4275 21.4275 21.7062 21.7062 21.9276 21.9276 23.1105 23.1105 23.6622 23.6622 24.1762 24.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 k = 0.1667 0.2887-0.6124 ( 6168 PWs) bands (ev): -71.7179 -71.7179 -71.6979 -71.6979 -71.6674 -71.6674 -71.6671 -71.6671 -47.4398 -47.4398 -47.4189 -47.4189 -37.4170 -37.4170 -37.4064 -37.4064 -37.3485 -37.3485 -37.3085 -37.3085 -35.7763 -35.7763 -35.7035 -35.7035 -35.6718 -35.6718 -35.6265 -35.6265 -35.5992 -35.5992 -35.5708 -35.5708 -35.5441 -35.5441 -35.5112 -35.5112 -20.3496 -20.3496 -20.2948 -20.2948 -11.8857 -11.8857 -11.6417 -11.6417 -11.6144 -11.6144 -11.3690 -11.3690 14.7544 14.7544 14.8382 14.8382 15.6732 15.6732 15.7060 15.7060 16.5290 16.5290 16.9853 16.9853 17.1726 17.1726 17.4349 17.4349 17.4601 17.4601 17.5595 17.5595 17.5965 17.5965 17.8374 17.8374 17.9911 17.9911 18.0997 18.0997 18.2207 18.2207 18.3495 18.3495 18.7711 18.7711 19.0254 19.0254 19.2624 19.2624 19.3804 19.3804 19.9340 19.9340 20.2615 20.2615 20.4239 20.4239 20.4442 20.4442 20.8594 20.8594 20.9249 20.9249 21.5585 21.5585 21.6209 21.6209 22.2479 22.2479 22.9313 22.9313 23.3853 23.3853 23.9694 23.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0115 0.0115 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6168 PWs) bands (ev): -71.7251 -71.7251 -71.6905 -71.6905 -71.6677 -71.6677 -71.6671 -71.6671 -47.4474 -47.4474 -47.4112 -47.4112 -37.4215 -37.4215 -37.4061 -37.4061 -37.3626 -37.3626 -37.2942 -37.2942 -35.7846 -35.7846 -35.7115 -35.7115 -35.6722 -35.6722 -35.6269 -35.6269 -35.6037 -35.6037 -35.5706 -35.5706 -35.5337 -35.5337 -35.4954 -35.4954 -20.3693 -20.3693 -20.2742 -20.2742 -11.8850 -11.8850 -11.6845 -11.6845 -11.5734 -11.5734 -11.3677 -11.3677 14.0072 14.0072 14.8489 14.8489 15.7142 15.7142 15.9418 15.9418 16.3493 16.3493 16.8818 16.8818 17.3584 17.3584 17.3959 17.3959 17.5548 17.5548 17.6745 17.6745 17.7429 17.7429 17.7947 17.7947 17.8983 17.8983 18.0859 18.0859 18.1820 18.1820 18.3702 18.3702 19.2313 19.2313 19.3014 19.3014 19.4449 19.4449 19.7177 19.7177 19.8558 19.8558 20.3289 20.3289 20.4338 20.4338 20.5030 20.5030 20.5879 20.5879 20.7317 20.7317 21.4177 21.4177 21.6160 21.6160 21.8145 21.8145 22.5545 22.5545 23.8749 23.8749 24.0273 24.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9260 0.9260 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6149 PWs) bands (ev): -71.7273 -71.7273 -71.6876 -71.6876 -71.6671 -71.6671 -71.6670 -71.6670 -47.4502 -47.4502 -47.4084 -47.4084 -37.4226 -37.4226 -37.4060 -37.4060 -37.3688 -37.3688 -37.2885 -37.2885 -35.7869 -35.7869 -35.7099 -35.7099 -35.6839 -35.6839 -35.6383 -35.6383 -35.5924 -35.5924 -35.5577 -35.5577 -35.5327 -35.5327 -35.4939 -35.4939 -20.3768 -20.3768 -20.2663 -20.2663 -11.8849 -11.8849 -11.6986 -11.6986 -11.5591 -11.5591 -11.3679 -11.3679 13.5651 13.5651 15.1920 15.1920 15.7755 15.7755 16.0507 16.0507 16.1067 16.1067 16.7712 16.7712 17.2747 17.2747 17.5065 17.5065 17.6206 17.6206 17.6851 17.6851 17.7246 17.7246 17.8037 17.8037 17.8973 17.8973 18.1305 18.1305 18.4137 18.4137 18.5179 18.5179 19.2154 19.2154 19.3248 19.3248 19.3948 19.3948 19.6701 19.6701 19.9151 19.9151 20.1086 20.1086 20.3815 20.3815 20.5741 20.5741 20.6562 20.6562 20.8771 20.8771 21.3167 21.3167 21.5400 21.5400 21.6308 21.6308 22.9241 22.9241 23.4896 23.4896 24.4330 24.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2078 0.2078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6151 PWs) bands (ev): -71.7247 -71.7247 -71.6900 -71.6900 -71.6675 -71.6675 -71.6669 -71.6669 -47.4474 -47.4474 -47.4112 -47.4112 -37.4198 -37.4198 -37.4065 -37.4065 -37.3644 -37.3644 -37.2933 -37.2933 -35.7800 -35.7800 -35.7119 -35.7119 -35.6841 -35.6841 -35.6350 -35.6350 -35.5952 -35.5952 -35.5471 -35.5471 -35.5383 -35.5383 -35.5065 -35.5065 -20.3697 -20.3697 -20.2738 -20.2738 -11.8756 -11.8756 -11.7187 -11.7187 -11.5376 -11.5376 -11.3787 -11.3787 13.6715 13.6715 15.4489 15.4489 15.5702 15.5702 16.0530 16.0530 16.5149 16.5149 16.8237 16.8237 17.2955 17.2955 17.3843 17.3843 17.5219 17.5219 17.6004 17.6004 17.6623 17.6623 17.8886 17.8886 17.9297 17.9297 18.0667 18.0667 18.3166 18.3166 18.4981 18.4981 18.8925 18.8925 19.1372 19.1372 19.4193 19.4193 19.5192 19.5192 19.8106 19.8106 20.1579 20.1579 20.2174 20.2174 20.4650 20.4650 20.8233 20.8233 20.9285 20.9285 21.4275 21.4275 21.7062 21.7062 21.9276 21.9276 23.1105 23.1105 23.6622 23.6622 24.1762 24.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 k = 0.1667-0.6736-0.4763 ( 6158 PWs) bands (ev): -71.7176 -71.7176 -71.6978 -71.6978 -71.6671 -71.6671 -71.6670 -71.6670 -47.4398 -47.4398 -47.4189 -47.4189 -37.4156 -37.4156 -37.4075 -37.4075 -37.3493 -37.3493 -37.3079 -37.3079 -35.7688 -35.7688 -35.7213 -35.7213 -35.6616 -35.6616 -35.6195 -35.6195 -35.6109 -35.6109 -35.5662 -35.5662 -35.5392 -35.5392 -35.5156 -35.5156 -20.3498 -20.3498 -20.2945 -20.2945 -11.8619 -11.8619 -11.7353 -11.7353 -11.5205 -11.5205 -11.3932 -11.3932 14.2896 14.2896 15.2472 15.2472 15.6913 15.6913 15.8711 15.8711 16.8840 16.8840 16.9390 16.9390 17.2206 17.2206 17.3637 17.3637 17.4036 17.4036 17.6632 17.6632 17.6866 17.6866 17.7829 17.7829 17.8230 17.8230 18.0131 18.0131 18.0725 18.0725 18.2484 18.2484 18.7688 18.7688 18.8729 18.8729 19.4413 19.4413 19.5184 19.5184 19.7848 19.7848 20.0494 20.0494 20.1019 20.1019 20.2480 20.2480 20.9225 20.9225 21.1501 21.1501 21.7106 21.7106 22.0005 22.0005 22.2450 22.2450 23.1393 23.1393 23.5304 23.5304 23.7999 23.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 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 k = 0.1667-0.6736-0.2722 ( 6156 PWs) bands (ev): -71.7074 -71.7074 -71.7074 -71.7074 -71.6673 -71.6673 -71.6673 -71.6673 -47.4294 -47.4294 -47.4294 -47.4294 -37.4139 -37.4139 -37.4077 -37.4077 -37.3292 -37.3292 -37.3274 -37.3274 -35.7683 -35.7683 -35.7118 -35.7118 -35.6523 -35.6523 -35.6399 -35.6399 -35.5865 -35.5865 -35.5776 -35.5776 -35.5498 -35.5498 -35.5189 -35.5189 -20.3238 -20.3238 -20.3209 -20.3209 -11.8746 -11.8746 -11.6930 -11.6930 -11.5622 -11.5622 -11.3810 -11.3810 15.0543 15.0543 15.1108 15.1108 15.5273 15.5273 15.5628 15.5628 16.9653 16.9653 17.0141 17.0141 17.1540 17.1540 17.1698 17.1698 17.4102 17.4102 17.4429 17.4429 17.6560 17.6560 17.6628 17.6628 18.0746 18.0746 18.0977 18.0977 18.2745 18.2745 18.3213 18.3213 18.6104 18.6104 18.6219 18.6219 19.2572 19.2572 19.3818 19.3818 19.9728 19.9728 19.9767 19.9767 20.3060 20.3060 20.3284 20.3284 21.0837 21.0837 21.1192 21.1192 21.7118 21.7118 21.7406 21.7406 22.7765 22.7765 22.8762 22.8762 23.6108 23.6108 23.7674 23.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.9285 0.9285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6168 PWs) bands (ev): -71.7179 -71.7179 -71.6979 -71.6979 -71.6674 -71.6674 -71.6671 -71.6671 -47.4398 -47.4398 -47.4189 -47.4189 -37.4170 -37.4170 -37.4064 -37.4064 -37.3485 -37.3485 -37.3085 -37.3085 -35.7763 -35.7763 -35.7035 -35.7035 -35.6718 -35.6718 -35.6265 -35.6265 -35.5992 -35.5992 -35.5707 -35.5707 -35.5441 -35.5441 -35.5112 -35.5112 -20.3496 -20.3496 -20.2948 -20.2948 -11.8857 -11.8857 -11.6417 -11.6417 -11.6144 -11.6144 -11.3690 -11.3690 14.7544 14.7544 14.8382 14.8382 15.6732 15.6732 15.7060 15.7060 16.5290 16.5290 16.9853 16.9853 17.1726 17.1726 17.4349 17.4349 17.4601 17.4601 17.5595 17.5595 17.5965 17.5965 17.8374 17.8374 17.9911 17.9911 18.0997 18.0997 18.2207 18.2207 18.3495 18.3495 18.7711 18.7711 19.0254 19.0254 19.2624 19.2624 19.3804 19.3804 19.9340 19.9340 20.2615 20.2615 20.4239 20.4239 20.4442 20.4442 20.8594 20.8594 20.9249 20.9249 21.5585 21.5585 21.6209 21.6209 22.2479 22.2479 22.9313 22.9313 23.3853 23.3853 23.9694 23.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0115 0.0115 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 ( 6135 PWs) bands (ev): -71.7169 -71.7169 -71.6970 -71.6970 -71.6674 -71.6674 -71.6664 -71.6664 -47.4398 -47.4398 -47.4189 -47.4189 -37.4170 -37.4170 -37.4062 -37.4062 -37.3483 -37.3483 -37.3082 -37.3082 -35.7760 -35.7760 -35.7041 -35.7041 -35.6714 -35.6714 -35.6261 -35.6261 -35.5982 -35.5982 -35.5711 -35.5711 -35.5446 -35.5446 -35.5106 -35.5106 -20.3496 -20.3496 -20.2947 -20.2947 -11.8857 -11.8857 -11.6412 -11.6412 -11.6148 -11.6148 -11.3689 -11.3689 14.5860 14.5860 15.2161 15.2161 15.3749 15.3749 15.8256 15.8256 16.4254 16.4254 16.8969 16.8969 17.3454 17.3454 17.4126 17.4126 17.5068 17.5068 17.5721 17.5721 17.7426 17.7426 17.7693 17.7693 17.8271 17.8271 18.1106 18.1106 18.1242 18.1242 18.6054 18.6054 18.7000 18.7000 19.0963 19.0963 19.2183 19.2183 19.2954 19.2954 19.9361 19.9361 20.2308 20.2308 20.4114 20.4114 20.4565 20.4565 20.8321 20.8321 20.9478 20.9478 21.5400 21.5400 21.8806 21.8806 22.2492 22.2492 22.6529 22.6529 23.2634 23.2634 24.3227 24.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0283 0.0283 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6168 PWs) bands (ev): -71.7179 -71.7179 -71.6979 -71.6979 -71.6674 -71.6674 -71.6671 -71.6671 -47.4398 -47.4398 -47.4189 -47.4189 -37.4170 -37.4170 -37.4064 -37.4064 -37.3485 -37.3485 -37.3085 -37.3085 -35.7763 -35.7763 -35.7035 -35.7035 -35.6718 -35.6718 -35.6265 -35.6265 -35.5992 -35.5992 -35.5708 -35.5708 -35.5441 -35.5441 -35.5112 -35.5112 -20.3496 -20.3496 -20.2948 -20.2948 -11.8857 -11.8857 -11.6417 -11.6417 -11.6144 -11.6144 -11.3690 -11.3690 14.7544 14.7544 14.8382 14.8382 15.6732 15.6732 15.7060 15.7060 16.5290 16.5290 16.9852 16.9852 17.1726 17.1726 17.4349 17.4349 17.4601 17.4601 17.5595 17.5595 17.5965 17.5965 17.8374 17.8374 17.9911 17.9911 18.0997 18.0997 18.2207 18.2207 18.3495 18.3495 18.7711 18.7711 19.0254 19.0254 19.2624 19.2624 19.3804 19.3804 19.9340 19.9340 20.2615 20.2615 20.4239 20.4239 20.4442 20.4442 20.8594 20.8594 20.9249 20.9249 21.5585 21.5585 21.6209 21.6209 22.2479 22.2479 22.9313 22.9313 23.3853 23.3853 23.9694 23.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0115 0.0115 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 20.3633 ev ! total energy = -1405.41277549 Ry Harris-Foulkes estimate = -1405.41277549 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -629.22621486 Ry hartree contribution = 374.87838032 Ry xc contribution = -197.63083750 Ry ewald contribution = -953.43379995 Ry smearing contrib. (-TS) = -0.00030350 Ry convergence has been achieved in 11 iterations Writing output data file TaCo2.save init_run : 3.47s CPU 3.58s WALL ( 1 calls) electrons : 128.84s CPU 131.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.37s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 112.21s CPU 114.19s WALL ( 11 calls) sum_band : 15.78s CPU 15.93s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.80s CPU 0.82s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 736 calls) cegterg : 108.37s CPU 109.45s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.91s WALL ( 352 calls) addusdens : 0.20s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 72.90s CPU 73.71s WALL ( 1326 calls) s_psi : 2.93s CPU 3.06s WALL ( 1326 calls) g_psi : 0.14s CPU 0.13s WALL ( 942 calls) cdiaghg : 22.96s CPU 23.23s WALL ( 1294 calls) cegterg:over : 4.15s CPU 4.20s WALL ( 942 calls) cegterg:upda : 3.17s CPU 3.20s WALL ( 942 calls) cegterg:last : 1.34s CPU 1.36s WALL ( 352 calls) cdiaghg:chol : 1.44s CPU 1.40s WALL ( 1294 calls) cdiaghg:inve : 0.97s CPU 1.04s WALL ( 1294 calls) cdiaghg:para : 1.89s CPU 1.87s WALL ( 2588 calls) Called by h_psi: h_psi:vloc : 62.72s CPU 63.42s WALL ( 1326 calls) h_psi:vnl : 9.98s CPU 10.04s WALL ( 1326 calls) add_vuspsi : 5.50s CPU 5.49s WALL ( 1326 calls) General routines calbec : 6.23s CPU 6.31s WALL ( 1678 calls) fft : 0.09s CPU 0.06s WALL ( 224 calls) fftw : 71.15s CPU 71.89s WALL ( 492440 calls) Parallel routines fft_scatter : 21.58s CPU 22.52s WALL ( 492664 calls) PWSCF : 2m17.04s CPU 2m21.37s WALL This run was terminated on: 17: 8:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=