Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:32 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 52 52 15 1519 1519 231 Max 53 53 16 1524 1524 234 Sum 1903 1903 547 54769 54769 8363 bravais-lattice index = 14 lattice parameter (alat) = 9.2869 a.u. unit-cell volume = 566.3579 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 9.286855 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 54769 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 396, 92) NL pseudopotentials 0.51 Mb ( 198, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 396, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.47 Mb ( 168, 2, 92) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 75.99451, renormalised to 76.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 37.7 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 17.2 secs total energy = -1142.79383224 Ry Harris-Foulkes estimate = -1144.34688598 Ry estimated scf accuracy < 1.94007006 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 3.6 total cpu time spent up to now is 29.5 secs total energy = -1141.52495923 Ry Harris-Foulkes estimate = -1146.87757266 Ry estimated scf accuracy < 21.18112648 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 3.9 total cpu time spent up to now is 40.4 secs total energy = -1143.46041305 Ry Harris-Foulkes estimate = -1144.00394599 Ry estimated scf accuracy < 2.70605796 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 1.8 total cpu time spent up to now is 47.5 secs total energy = -1143.78458788 Ry Harris-Foulkes estimate = -1143.85805276 Ry estimated scf accuracy < 0.41144029 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 1.6 total cpu time spent up to now is 54.5 secs total energy = -1143.81995871 Ry Harris-Foulkes estimate = -1143.82323143 Ry estimated scf accuracy < 0.02074463 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 4.2 total cpu time spent up to now is 64.5 secs total energy = -1143.82431708 Ry Harris-Foulkes estimate = -1143.82610743 Ry estimated scf accuracy < 0.02100590 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 71.2 secs total energy = -1143.82455395 Ry Harris-Foulkes estimate = -1143.82515404 Ry estimated scf accuracy < 0.00256432 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 2.7 total cpu time spent up to now is 79.0 secs total energy = -1143.82497317 Ry Harris-Foulkes estimate = -1143.82513971 Ry estimated scf accuracy < 0.00187297 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 85.8 secs total energy = -1143.82500073 Ry Harris-Foulkes estimate = -1143.82503353 Ry estimated scf accuracy < 0.00030023 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 1.7 total cpu time spent up to now is 92.8 secs total energy = -1143.82501623 Ry Harris-Foulkes estimate = -1143.82501760 Ry estimated scf accuracy < 0.00001028 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 4.1 total cpu time spent up to now is 103.8 secs total energy = -1143.82502125 Ry Harris-Foulkes estimate = -1143.82502134 Ry estimated scf accuracy < 0.00000125 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 1.2 total cpu time spent up to now is 110.5 secs total energy = -1143.82502122 Ry Harris-Foulkes estimate = -1143.82502128 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 1.2 total cpu time spent up to now is 117.3 secs total energy = -1143.82502125 Ry Harris-Foulkes estimate = -1143.82502126 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 4.1 total cpu time spent up to now is 128.0 secs total energy = -1143.82502126 Ry Harris-Foulkes estimate = -1143.82502126 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 134.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -77.1633 -77.1633 -77.1102 -77.1102 -77.1102 -77.1102 -77.1102 -77.1102 -42.8458 -42.8458 -42.8274 -42.8274 -42.8274 -42.8274 -42.7153 -42.7153 -41.2062 -41.2062 -41.1416 -41.1416 -41.1125 -41.1125 -41.1125 -41.1125 -40.9840 -40.9840 -40.9840 -40.9840 -40.9567 -40.9567 -40.9567 -40.9567 7.1492 7.1492 10.5819 10.5819 10.9918 10.9918 11.0206 11.0206 11.0206 11.0206 12.0276 12.0276 12.0303 12.0303 12.0303 12.0303 12.1672 12.1672 12.1672 12.1672 13.0391 13.0391 13.0391 13.0391 13.8668 13.8668 13.8668 13.8668 13.9582 13.9582 14.0967 14.0967 14.0967 14.0967 14.1341 14.1341 14.1341 14.1341 14.1348 14.1348 14.2065 14.2065 14.2149 14.2149 14.2149 14.2149 15.3226 15.3226 15.3638 15.3638 15.3638 15.3638 15.9734 15.9734 16.0215 16.0215 16.0215 16.0215 16.0730 16.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6861 PWs) bands (ev): -77.1613 -77.1613 -77.1126 -77.1126 -77.1100 -77.1100 -77.1100 -77.1100 -42.8425 -42.8425 -42.8270 -42.8270 -42.8230 -42.8230 -42.7208 -42.7208 -41.2001 -41.2001 -41.1381 -41.1381 -41.1116 -41.1116 -41.1043 -41.1043 -40.9905 -40.9905 -40.9848 -40.9848 -40.9695 -40.9695 -40.9589 -40.9589 7.4673 7.4673 10.6590 10.6590 11.0001 11.0001 11.0211 11.0211 11.1054 11.1054 11.7950 11.7950 12.0412 12.0412 12.0474 12.0474 12.2223 12.2223 12.2237 12.2237 13.0705 13.0705 13.0757 13.0757 13.4994 13.4994 13.6261 13.6261 13.6319 13.6319 13.9685 13.9685 14.0530 14.0530 14.0846 14.0846 14.1314 14.1314 14.1829 14.1829 14.2242 14.2242 14.5091 14.5091 14.5323 14.5323 14.8475 14.8475 15.3456 15.3456 15.4367 15.4367 15.4491 15.4491 15.9255 15.9255 15.9695 15.9695 17.2985 17.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 k = 0.0000 0.0000 0.4082 ( 6814 PWs) bands (ev): -77.1537 -77.1537 -77.1184 -77.1184 -77.1095 -77.1095 -77.1095 -77.1095 -42.8380 -42.8380 -42.8262 -42.8262 -42.8090 -42.8090 -42.7338 -42.7338 -41.1894 -41.1894 -41.1271 -41.1271 -41.1049 -41.1049 -41.0824 -41.0824 -41.0104 -41.0104 -41.0050 -41.0050 -40.9831 -40.9831 -40.9614 -40.9614 8.3415 8.3415 10.5277 10.5277 11.0465 11.0465 11.0698 11.0698 11.2937 11.2937 11.4607 11.4607 12.1633 12.1633 12.1811 12.1811 12.3617 12.3617 12.3633 12.3633 12.7584 12.7584 12.8493 12.8493 12.8560 12.8560 13.2242 13.2242 13.2595 13.2595 13.3148 13.3148 14.0212 14.0212 14.0604 14.0604 14.1437 14.1437 14.2320 14.2320 14.2951 14.2951 14.9326 14.9326 15.1028 15.1028 15.1360 15.1360 15.2574 15.2574 15.2679 15.2679 15.3556 15.3556 16.0303 16.0303 16.0788 16.0788 17.5688 17.5688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6850 PWs) bands (ev): -77.1494 -77.1494 -77.1234 -77.1234 -77.1104 -77.1104 -77.1104 -77.1104 -42.8368 -42.8368 -42.8261 -42.8261 -42.7986 -42.7986 -42.7435 -42.7435 -41.1856 -41.1856 -41.1222 -41.1222 -41.0909 -41.0909 -41.0631 -41.0631 -41.0308 -41.0308 -41.0296 -41.0296 -40.9840 -40.9840 -40.9622 -40.9622 9.2844 9.2844 9.8906 9.8906 11.0120 11.0120 11.1013 11.1013 11.1261 11.1261 11.7617 11.7617 12.2705 12.2705 12.2964 12.2964 12.5060 12.5060 12.5302 12.5302 12.5315 12.5315 12.5352 12.5352 12.5594 12.5594 12.7830 12.7830 13.0593 13.0593 13.1128 13.1128 14.0383 14.0383 14.0560 14.0560 14.1451 14.1451 14.3145 14.3145 14.3741 14.3741 14.9107 14.9107 14.9351 14.9351 15.3519 15.3519 15.6815 15.6815 15.7016 15.7016 15.8001 15.8001 16.0193 16.0193 16.0624 16.0624 16.3862 16.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6861 PWs) bands (ev): -77.1613 -77.1613 -77.1126 -77.1126 -77.1100 -77.1100 -77.1100 -77.1100 -42.8425 -42.8425 -42.8270 -42.8270 -42.8230 -42.8230 -42.7208 -42.7208 -41.2001 -41.2001 -41.1381 -41.1381 -41.1116 -41.1116 -41.1043 -41.1043 -40.9905 -40.9905 -40.9848 -40.9848 -40.9695 -40.9695 -40.9589 -40.9589 7.4673 7.4673 10.6590 10.6590 11.0001 11.0001 11.0211 11.0211 11.1054 11.1054 11.7950 11.7950 12.0412 12.0412 12.0474 12.0474 12.2223 12.2223 12.2237 12.2237 13.0705 13.0705 13.0757 13.0757 13.4994 13.4994 13.6261 13.6261 13.6319 13.6319 13.9685 13.9685 14.0530 14.0530 14.0846 14.0846 14.1314 14.1314 14.1829 14.1829 14.2242 14.2242 14.5091 14.5091 14.5323 14.5323 14.8475 14.8475 15.3456 15.3456 15.4367 15.4367 15.4491 15.4491 15.9256 15.9256 15.9695 15.9695 17.2985 17.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 k = 0.0000 0.1925 0.1361 ( 6855 PWs) bands (ev): -77.1603 -77.1603 -77.1138 -77.1138 -77.1098 -77.1098 -77.1098 -77.1098 -42.8412 -42.8412 -42.8271 -42.8271 -42.8213 -42.8213 -42.7226 -42.7226 -41.1973 -41.1973 -41.1387 -41.1387 -41.1062 -41.1062 -41.1056 -41.1056 -40.9905 -40.9905 -40.9872 -40.9872 -40.9667 -40.9667 -40.9666 -40.9666 7.5715 7.5715 10.7216 10.7216 10.7345 10.7345 11.2033 11.2033 11.2178 11.2178 11.8447 11.8447 12.0688 12.0688 12.0692 12.0692 12.2210 12.2210 12.2499 12.2499 12.8907 12.8907 13.1430 13.1430 13.3635 13.3635 13.5768 13.5768 13.6085 13.6085 13.8697 13.8697 13.8782 13.8782 14.0613 14.0613 14.1459 14.1459 14.2883 14.2883 14.3828 14.3828 14.4367 14.4367 14.4809 14.4809 14.6299 14.6299 15.3586 15.3586 15.4858 15.4858 15.4877 15.4877 16.0707 16.0707 16.0784 16.0784 17.4020 17.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 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 ( 6839 PWs) bands (ev): -77.1542 -77.1542 -77.1188 -77.1188 -77.1099 -77.1099 -77.1098 -77.1098 -42.8372 -42.8372 -42.8268 -42.8268 -42.8099 -42.8099 -42.7337 -42.7337 -41.1866 -41.1866 -41.1325 -41.1325 -41.1037 -41.1037 -41.0854 -41.0854 -41.0098 -41.0098 -40.9930 -40.9930 -40.9842 -40.9842 -40.9691 -40.9691 8.2531 8.2531 10.5871 10.5871 10.8255 10.8255 11.3549 11.3549 11.4535 11.4535 11.5736 11.5736 12.1376 12.1376 12.1925 12.1925 12.2941 12.2941 12.3747 12.3747 12.7452 12.7452 12.8327 12.8327 12.9980 12.9980 13.1052 13.1052 13.2759 13.2759 13.5168 13.5168 13.8141 13.8141 13.8728 13.8728 14.0812 14.0812 14.2818 14.2818 14.3283 14.3283 14.5710 14.5710 14.7744 14.7744 14.8463 14.8463 15.3530 15.3530 15.6061 15.6061 15.7040 15.7040 15.8604 15.8604 16.2820 16.2820 18.1096 18.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 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 k = 0.0000 0.1925-0.6804 ( 6845 PWs) bands (ev): -77.1480 -77.1480 -77.1252 -77.1252 -77.1103 -77.1103 -77.1098 -77.1098 -42.8352 -42.8352 -42.8263 -42.8263 -42.7956 -42.7956 -42.7470 -42.7470 -41.1807 -41.1807 -41.1214 -41.1214 -41.0957 -41.0957 -41.0581 -41.0581 -41.0392 -41.0392 -41.0170 -41.0170 -40.9869 -40.9869 -40.9703 -40.9703 9.2561 9.2561 10.1859 10.1859 10.9270 10.9270 11.1483 11.1483 11.3119 11.3119 11.7765 11.7765 12.2098 12.2098 12.2561 12.2561 12.3670 12.3670 12.5274 12.5274 12.5399 12.5399 12.5955 12.5955 12.7267 12.7267 12.7880 12.7880 13.0094 13.0094 13.0928 13.0928 13.8358 13.8358 13.8983 13.8983 14.0025 14.0025 14.2270 14.2270 14.3128 14.3128 14.8899 14.8899 15.0218 15.0218 15.2391 15.2391 15.3432 15.3432 15.3764 15.3764 15.9632 15.9632 16.2753 16.2753 16.3176 16.3176 17.1801 17.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6843 PWs) bands (ev): -77.1494 -77.1494 -77.1234 -77.1234 -77.1102 -77.1102 -77.1102 -77.1102 -42.8358 -42.8358 -42.8263 -42.8263 -42.7999 -42.7999 -42.7430 -42.7430 -41.1828 -41.1828 -41.1212 -41.1212 -41.1025 -41.1025 -41.0656 -41.0656 -41.0317 -41.0317 -41.0084 -41.0084 -40.9864 -40.9864 -40.9696 -40.9696 8.9187 8.9187 10.4557 10.4557 10.9830 10.9830 11.0546 11.0546 11.2368 11.2368 11.6675 11.6675 12.1560 12.1560 12.3579 12.3579 12.4341 12.4341 12.4387 12.4387 12.5624 12.5624 12.6821 12.6821 12.7367 12.7367 12.8231 12.8231 13.1769 13.1769 13.2544 13.2544 13.8390 13.8390 13.9164 13.9164 13.9683 13.9683 14.1999 14.1999 14.3781 14.3781 14.7355 14.7355 14.8739 14.8739 15.3442 15.3442 15.3780 15.3780 15.5140 15.5140 15.8313 15.8313 15.9640 15.9640 16.2903 16.2903 17.5781 17.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2079 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 k = 0.0000 0.1925-0.2722 ( 6817 PWs) bands (ev): -77.1561 -77.1561 -77.1162 -77.1162 -77.1095 -77.1095 -77.1094 -77.1094 -42.8388 -42.8388 -42.8265 -42.8265 -42.8148 -42.8148 -42.7287 -42.7287 -41.1917 -41.1917 -41.1324 -41.1324 -41.1093 -41.1093 -41.0910 -41.0910 -41.0034 -41.0034 -40.9879 -40.9879 -40.9806 -40.9806 -40.9650 -40.9650 7.9689 7.9689 10.7452 10.7452 10.9136 10.9136 10.9803 10.9803 11.3813 11.3813 11.5625 11.5625 12.0938 12.0938 12.1652 12.1652 12.3007 12.3007 12.3307 12.3307 12.7188 12.7188 13.1489 13.1489 13.1831 13.1831 13.3203 13.3203 13.3965 13.3965 13.5937 13.5937 13.9195 13.9195 13.9891 13.9891 14.1229 14.1229 14.2596 14.2596 14.3489 14.3489 14.3840 14.3840 14.6380 14.6380 15.0584 15.0584 15.4155 15.4155 15.5987 15.5987 15.6693 15.6693 15.7386 15.7386 15.8379 15.8379 18.0605 18.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 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 ( 6814 PWs) bands (ev): -77.1537 -77.1537 -77.1184 -77.1184 -77.1095 -77.1095 -77.1094 -77.1094 -42.8380 -42.8380 -42.8262 -42.8262 -42.8090 -42.8090 -42.7338 -42.7338 -41.1894 -41.1894 -41.1271 -41.1271 -41.1049 -41.1049 -41.0824 -41.0824 -41.0104 -41.0104 -41.0050 -41.0050 -40.9831 -40.9831 -40.9614 -40.9614 8.3415 8.3415 10.5277 10.5277 11.0465 11.0465 11.0698 11.0698 11.2937 11.2937 11.4607 11.4607 12.1633 12.1633 12.1811 12.1811 12.3617 12.3617 12.3633 12.3633 12.7584 12.7584 12.8493 12.8493 12.8559 12.8559 13.2242 13.2242 13.2595 13.2595 13.3148 13.3148 14.0212 14.0212 14.0604 14.0604 14.1437 14.1437 14.2320 14.2320 14.2951 14.2951 14.9326 14.9326 15.1028 15.1028 15.1360 15.1360 15.2574 15.2574 15.2679 15.2679 15.3556 15.3556 16.0303 16.0303 16.0788 16.0788 17.5688 17.5688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6839 PWs) bands (ev): -77.1542 -77.1542 -77.1188 -77.1188 -77.1099 -77.1099 -77.1098 -77.1098 -42.8372 -42.8372 -42.8268 -42.8268 -42.8099 -42.8099 -42.7337 -42.7337 -41.1866 -41.1866 -41.1325 -41.1325 -41.1037 -41.1037 -41.0854 -41.0854 -41.0098 -41.0098 -40.9930 -40.9930 -40.9842 -40.9842 -40.9691 -40.9691 8.2531 8.2531 10.5871 10.5871 10.8255 10.8255 11.3549 11.3549 11.4535 11.4535 11.5736 11.5736 12.1376 12.1376 12.1925 12.1925 12.2941 12.2941 12.3747 12.3747 12.7452 12.7452 12.8327 12.8327 12.9980 12.9980 13.1052 13.1052 13.2759 13.2759 13.5168 13.5168 13.8141 13.8141 13.8728 13.8728 14.0812 14.0812 14.2818 14.2818 14.3283 14.3283 14.5710 14.5710 14.7744 14.7744 14.8463 14.8463 15.3530 15.3530 15.6061 15.6061 15.7040 15.7040 15.8603 15.8603 16.2820 16.2820 18.1096 18.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 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 k = 0.0000 0.3849 0.2722 ( 6863 PWs) bands (ev): -77.1502 -77.1502 -77.1230 -77.1230 -77.1107 -77.1107 -77.1107 -77.1107 -42.8344 -42.8344 -42.8277 -42.8277 -42.8007 -42.8007 -42.7426 -42.7426 -41.1751 -41.1751 -41.1394 -41.1394 -41.0873 -41.0873 -41.0810 -41.0810 -41.0165 -41.0165 -41.0049 -41.0049 -40.9831 -40.9831 -40.9815 -40.9815 8.6974 8.6974 10.3317 10.3317 11.0936 11.0936 11.6672 11.6672 11.6752 11.6752 11.6814 11.6814 12.0429 12.0429 12.3464 12.3464 12.3475 12.3475 12.4378 12.4378 12.5580 12.5580 12.6775 12.6775 12.7177 12.7177 12.9339 12.9339 12.9472 12.9472 13.2720 13.2720 13.6119 13.6119 13.6444 13.6444 14.0668 14.0668 14.3206 14.3206 14.3397 14.3397 14.4278 14.4278 14.5016 14.5016 14.7151 14.7151 15.6187 15.6187 15.6212 15.6212 15.8452 15.8452 16.5759 16.5759 16.5782 16.5782 17.8524 17.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5406 0.5406 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 ( 6863 PWs) bands (ev): -77.1430 -77.1430 -77.1300 -77.1300 -77.1110 -77.1110 -77.1107 -77.1107 -42.8323 -42.8323 -42.8277 -42.8277 -42.7858 -42.7858 -42.7568 -42.7568 -41.1686 -41.1686 -41.1333 -41.1333 -41.0831 -41.0831 -41.0521 -41.0521 -41.0455 -41.0455 -41.0147 -41.0147 -40.9945 -40.9945 -40.9807 -40.9807 9.4809 9.4809 10.2432 10.2432 11.0798 11.0798 11.3356 11.3356 11.8024 11.8024 11.8315 11.8315 12.0932 12.0932 12.2033 12.2033 12.2508 12.2508 12.5106 12.5106 12.5602 12.5602 12.6064 12.6064 12.6482 12.6482 12.7589 12.7589 12.8788 12.8788 12.9827 12.9827 13.4650 13.4650 13.5097 13.5097 13.9899 13.9899 14.0697 14.0697 14.2470 14.2470 14.5015 14.5015 14.7485 14.7485 14.9440 14.9440 15.6046 15.6046 15.8845 15.8845 16.2775 16.2775 16.4674 16.4674 16.6970 16.6970 17.6896 17.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -77.1428 -77.1428 -77.1301 -77.1301 -77.1103 -77.1103 -77.1103 -77.1103 -42.8330 -42.8330 -42.8268 -42.8268 -42.7855 -42.7855 -42.7571 -42.7571 -41.1737 -41.1737 -41.1187 -41.1187 -41.0944 -41.0944 -41.0538 -41.0538 -41.0401 -41.0401 -41.0158 -41.0158 -40.9971 -40.9971 -40.9785 -40.9785 9.6546 9.6546 10.4266 10.4266 10.7696 10.7696 11.1607 11.1607 11.3986 11.3986 11.7867 11.7867 12.2041 12.2041 12.2398 12.2398 12.3204 12.3204 12.3612 12.3612 12.5548 12.5548 12.6075 12.6075 12.6145 12.6145 12.9197 12.9197 12.9759 12.9759 13.3803 13.3803 13.4103 13.4103 13.6851 13.6851 13.8074 13.8074 13.8601 13.8601 14.3729 14.3729 14.6301 14.6301 14.8756 14.8756 15.2628 15.2628 15.5119 15.5119 15.6876 15.6876 16.1526 16.1526 16.3127 16.3127 16.9181 16.9181 17.2532 17.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 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 ( 6843 PWs) bands (ev): -77.1494 -77.1494 -77.1234 -77.1234 -77.1102 -77.1102 -77.1102 -77.1102 -42.8358 -42.8358 -42.8263 -42.8263 -42.7999 -42.7999 -42.7429 -42.7429 -41.1828 -41.1828 -41.1212 -41.1212 -41.1025 -41.1025 -41.0656 -41.0656 -41.0317 -41.0317 -41.0084 -41.0084 -40.9864 -40.9864 -40.9696 -40.9696 8.9187 8.9187 10.4557 10.4557 10.9830 10.9830 11.0546 11.0546 11.2368 11.2368 11.6675 11.6675 12.1560 12.1560 12.3579 12.3579 12.4341 12.4341 12.4387 12.4387 12.5624 12.5624 12.6821 12.6821 12.7367 12.7367 12.8231 12.8231 13.1769 13.1769 13.2544 13.2544 13.8390 13.8390 13.9164 13.9164 13.9683 13.9683 14.1999 14.1999 14.3781 14.3781 14.7355 14.7355 14.8739 14.8739 15.3442 15.3442 15.3780 15.3780 15.5140 15.5140 15.8313 15.8313 15.9640 15.9640 16.2903 16.2903 17.5781 17.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2079 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 k = 0.0000-0.5774 0.2041 ( 6850 PWs) bands (ev): -77.1494 -77.1494 -77.1234 -77.1234 -77.1104 -77.1104 -77.1104 -77.1104 -42.8368 -42.8368 -42.8261 -42.8261 -42.7986 -42.7986 -42.7435 -42.7435 -41.1856 -41.1856 -41.1221 -41.1221 -41.0909 -41.0909 -41.0631 -41.0631 -41.0308 -41.0308 -41.0296 -41.0296 -40.9840 -40.9840 -40.9622 -40.9622 9.2844 9.2844 9.8906 9.8906 11.0120 11.0120 11.1013 11.1013 11.1261 11.1261 11.7617 11.7617 12.2705 12.2705 12.2964 12.2964 12.5060 12.5060 12.5302 12.5302 12.5315 12.5315 12.5352 12.5352 12.5594 12.5594 12.7830 12.7830 13.0593 13.0593 13.1127 13.1127 14.0383 14.0383 14.0560 14.0560 14.1451 14.1451 14.3145 14.3145 14.3741 14.3741 14.9107 14.9107 14.9351 14.9351 15.3520 15.3520 15.6815 15.6815 15.7016 15.7016 15.8001 15.8001 16.0193 16.0193 16.0624 16.0624 16.3862 16.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -77.1480 -77.1480 -77.1252 -77.1252 -77.1103 -77.1103 -77.1098 -77.1098 -42.8352 -42.8352 -42.8263 -42.8263 -42.7956 -42.7956 -42.7470 -42.7470 -41.1807 -41.1807 -41.1214 -41.1214 -41.0957 -41.0957 -41.0581 -41.0581 -41.0392 -41.0392 -41.0170 -41.0170 -40.9869 -40.9869 -40.9703 -40.9703 9.2561 9.2561 10.1859 10.1859 10.9270 10.9270 11.1483 11.1483 11.3119 11.3119 11.7765 11.7765 12.2098 12.2098 12.2561 12.2561 12.3670 12.3670 12.5274 12.5274 12.5399 12.5399 12.5955 12.5955 12.7267 12.7267 12.7880 12.7880 13.0094 13.0094 13.0928 13.0928 13.8358 13.8358 13.8983 13.8983 14.0025 14.0025 14.2270 14.2270 14.3128 14.3128 14.8899 14.8899 15.0218 15.0218 15.2391 15.2391 15.3432 15.3432 15.3764 15.3764 15.9632 15.9632 16.2753 16.2753 16.3176 16.3176 17.1801 17.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6863 PWs) bands (ev): -77.1430 -77.1430 -77.1300 -77.1300 -77.1110 -77.1110 -77.1107 -77.1107 -42.8323 -42.8323 -42.8277 -42.8277 -42.7858 -42.7858 -42.7568 -42.7568 -41.1686 -41.1686 -41.1333 -41.1333 -41.0831 -41.0831 -41.0521 -41.0521 -41.0455 -41.0455 -41.0147 -41.0147 -40.9945 -40.9945 -40.9807 -40.9807 9.4809 9.4809 10.2432 10.2432 11.0798 11.0798 11.3356 11.3356 11.8024 11.8024 11.8315 11.8315 12.0932 12.0932 12.2033 12.2033 12.2508 12.2508 12.5105 12.5105 12.5602 12.5602 12.6064 12.6064 12.6482 12.6482 12.7589 12.7589 12.8788 12.8788 12.9827 12.9827 13.4650 13.4650 13.5097 13.5097 13.9899 13.9899 14.0697 14.0697 14.2470 14.2470 14.5015 14.5015 14.7485 14.7485 14.9440 14.9440 15.6046 15.6046 15.8845 15.8845 16.2775 16.2775 16.4674 16.4674 16.6970 16.6970 17.6896 17.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 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 ( 6838 PWs) bands (ev): -77.1354 -77.1354 -77.1354 -77.1354 -77.1111 -77.1111 -77.1111 -77.1111 -42.8298 -42.8298 -42.8298 -42.8298 -42.7708 -42.7708 -42.7708 -42.7708 -41.1519 -41.1519 -41.1518 -41.1518 -41.0554 -41.0554 -41.0554 -41.0554 -41.0424 -41.0424 -41.0424 -41.0424 -40.9868 -40.9868 -40.9868 -40.9868 9.9143 9.9143 9.9143 9.9143 11.3289 11.3289 11.3289 11.3289 11.9583 11.9583 11.9583 11.9583 12.0942 12.0942 12.0942 12.0942 12.3816 12.3816 12.3816 12.3816 12.6027 12.6027 12.6027 12.6027 12.6437 12.6437 12.6437 12.6437 12.9279 12.9279 12.9279 12.9279 13.1377 13.1377 13.1377 13.1377 14.1667 14.1667 14.1667 14.1667 14.2414 14.2414 14.2414 14.2414 14.7256 14.7256 14.7256 14.7256 15.8505 15.8505 15.8505 15.8505 16.8044 16.8044 16.8044 16.8044 16.8999 16.8999 16.8999 16.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3530 0.3530 0.3529 0.3529 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 ( 6839 PWs) bands (ev): -77.1542 -77.1542 -77.1188 -77.1188 -77.1099 -77.1099 -77.1098 -77.1098 -42.8372 -42.8372 -42.8268 -42.8268 -42.8099 -42.8099 -42.7337 -42.7337 -41.1866 -41.1866 -41.1325 -41.1325 -41.1037 -41.1037 -41.0854 -41.0854 -41.0098 -41.0098 -40.9930 -40.9930 -40.9842 -40.9842 -40.9691 -40.9691 8.2531 8.2531 10.5871 10.5871 10.8255 10.8255 11.3549 11.3549 11.4535 11.4535 11.5736 11.5736 12.1376 12.1376 12.1925 12.1925 12.2941 12.2941 12.3747 12.3747 12.7452 12.7452 12.8327 12.8327 12.9980 12.9980 13.1052 13.1052 13.2759 13.2759 13.5168 13.5168 13.8141 13.8141 13.8728 13.8728 14.0812 14.0812 14.2818 14.2818 14.3283 14.3283 14.5710 14.5710 14.7744 14.7744 14.8463 14.8463 15.3530 15.3530 15.6061 15.6061 15.7040 15.7040 15.8603 15.8603 16.2820 16.2820 18.1096 18.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 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 k = 0.1667 0.2887-0.0000 ( 6817 PWs) bands (ev): -77.1561 -77.1561 -77.1162 -77.1162 -77.1095 -77.1095 -77.1094 -77.1094 -42.8388 -42.8388 -42.8265 -42.8265 -42.8149 -42.8149 -42.7287 -42.7287 -41.1917 -41.1917 -41.1324 -41.1324 -41.1093 -41.1093 -41.0910 -41.0910 -41.0035 -41.0035 -40.9879 -40.9879 -40.9806 -40.9806 -40.9650 -40.9650 7.9689 7.9689 10.7452 10.7452 10.9136 10.9136 10.9803 10.9803 11.3813 11.3813 11.5625 11.5625 12.0938 12.0938 12.1652 12.1652 12.3007 12.3007 12.3307 12.3307 12.7188 12.7188 13.1489 13.1489 13.1831 13.1831 13.3203 13.3203 13.3965 13.3965 13.5937 13.5937 13.9195 13.9195 13.9891 13.9891 14.1229 14.1229 14.2596 14.2596 14.3489 14.3489 14.3840 14.3840 14.6380 14.6380 15.0584 15.0584 15.4155 15.4155 15.5987 15.5987 15.6693 15.6693 15.7386 15.7386 15.8379 15.8379 18.0605 18.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 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 ( 6829 PWs) bands (ev): -77.1476 -77.1476 -77.1249 -77.1249 -77.1101 -77.1101 -77.1096 -77.1096 -42.8342 -42.8342 -42.8267 -42.8267 -42.7965 -42.7965 -42.7464 -42.7464 -41.1773 -41.1773 -41.1262 -41.1262 -41.0984 -41.0984 -41.0633 -41.0633 -41.0342 -41.0342 -40.9990 -40.9990 -40.9939 -40.9939 -40.9767 -40.9767 9.0029 9.0029 10.4872 10.4872 10.8696 10.8696 11.3318 11.3318 11.4845 11.4845 11.7183 11.7183 12.1464 12.1464 12.2988 12.2988 12.3553 12.3553 12.4308 12.4308 12.5033 12.5033 12.7003 12.7003 12.7504 12.7504 12.8618 12.8618 13.0689 13.0689 13.2416 13.2416 13.5692 13.5692 13.7705 13.7705 13.9764 13.9764 14.0854 14.0854 14.2979 14.2979 14.6794 14.6794 14.7202 14.7202 15.1233 15.1233 15.5581 15.5581 15.6293 15.6293 15.8881 15.8881 16.2155 16.2155 16.4896 16.4896 17.7489 17.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9420 0.9420 0.4464 0.4464 0.0000 0.0000 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 ( 6836 PWs) bands (ev): -77.1430 -77.1430 -77.1298 -77.1298 -77.1101 -77.1101 -77.1101 -77.1101 -42.8329 -42.8329 -42.8267 -42.8267 -42.7854 -42.7854 -42.7572 -42.7572 -41.1737 -41.1737 -41.1183 -41.1183 -41.0946 -41.0946 -41.0539 -41.0539 -41.0403 -41.0403 -41.0157 -41.0157 -40.9967 -40.9967 -40.9787 -40.9787 9.6986 9.6986 10.2598 10.2598 10.8894 10.8894 11.1357 11.1357 11.4911 11.4911 11.8758 11.8758 12.0329 12.0329 12.2613 12.2613 12.2888 12.2888 12.4002 12.4002 12.4109 12.4109 12.6642 12.6642 12.7714 12.7714 12.8684 12.8684 13.0665 13.0665 13.1082 13.1082 13.4631 13.4631 13.6846 13.6846 13.8463 13.8463 13.9306 13.9306 14.3729 14.3729 14.6769 14.6769 14.9236 14.9236 15.2229 15.2229 15.5663 15.5663 15.6164 15.6164 16.0967 16.0967 16.1703 16.1703 16.8992 16.8992 17.5347 17.5347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -77.1480 -77.1480 -77.1252 -77.1252 -77.1103 -77.1103 -77.1098 -77.1098 -42.8352 -42.8352 -42.8263 -42.8263 -42.7956 -42.7956 -42.7470 -42.7470 -41.1807 -41.1807 -41.1214 -41.1214 -41.0957 -41.0957 -41.0581 -41.0581 -41.0392 -41.0392 -41.0170 -41.0170 -40.9869 -40.9869 -40.9703 -40.9703 9.2561 9.2561 10.1859 10.1859 10.9270 10.9270 11.1483 11.1483 11.3119 11.3119 11.7765 11.7765 12.2098 12.2098 12.2561 12.2561 12.3670 12.3670 12.5274 12.5274 12.5399 12.5399 12.5955 12.5955 12.7267 12.7267 12.7880 12.7880 13.0094 13.0094 13.0928 13.0928 13.8358 13.8358 13.8983 13.8983 14.0025 14.0025 14.2270 14.2270 14.3128 14.3128 14.8899 14.8899 15.0218 15.0218 15.2391 15.2391 15.3432 15.3432 15.3764 15.3764 15.9632 15.9632 16.2753 16.2753 16.3176 16.3176 17.1801 17.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6843 PWs) bands (ev): -77.1494 -77.1494 -77.1234 -77.1234 -77.1102 -77.1102 -77.1102 -77.1102 -42.8358 -42.8358 -42.8263 -42.8263 -42.7999 -42.7999 -42.7429 -42.7429 -41.1828 -41.1828 -41.1212 -41.1212 -41.1025 -41.1025 -41.0656 -41.0656 -41.0317 -41.0317 -41.0084 -41.0084 -40.9864 -40.9864 -40.9696 -40.9696 8.9187 8.9187 10.4557 10.4557 10.9830 10.9830 11.0546 11.0546 11.2368 11.2368 11.6675 11.6675 12.1560 12.1560 12.3579 12.3579 12.4341 12.4341 12.4387 12.4387 12.5624 12.5624 12.6821 12.6821 12.7367 12.7367 12.8231 12.8231 13.1769 13.1769 13.2544 13.2544 13.8390 13.8390 13.9164 13.9164 13.9683 13.9683 14.1999 14.1999 14.3781 14.3781 14.7355 14.7355 14.8739 14.8739 15.3442 15.3442 15.3780 15.3780 15.5140 15.5140 15.8313 15.8313 15.9640 15.9640 16.2903 16.2903 17.5781 17.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2079 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 k = 0.1667-0.6736 0.5443 ( 6829 PWs) bands (ev): -77.1476 -77.1476 -77.1249 -77.1249 -77.1101 -77.1101 -77.1096 -77.1096 -42.8342 -42.8342 -42.8267 -42.8267 -42.7965 -42.7965 -42.7464 -42.7464 -41.1773 -41.1773 -41.1262 -41.1262 -41.0984 -41.0984 -41.0633 -41.0633 -41.0342 -41.0342 -40.9990 -40.9990 -40.9939 -40.9939 -40.9767 -40.9767 9.0029 9.0029 10.4872 10.4872 10.8696 10.8696 11.3318 11.3318 11.4845 11.4845 11.7183 11.7183 12.1464 12.1464 12.2988 12.2988 12.3553 12.3553 12.4308 12.4308 12.5033 12.5033 12.7003 12.7003 12.7504 12.7504 12.8618 12.8618 13.0689 13.0689 13.2416 13.2416 13.5692 13.5692 13.7705 13.7705 13.9764 13.9764 14.0854 14.0854 14.2979 14.2979 14.6794 14.6794 14.7202 14.7202 15.1233 15.1233 15.5581 15.5581 15.6293 15.6293 15.8881 15.8881 16.2155 16.2155 16.4896 16.4896 17.7489 17.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9420 0.9420 0.4464 0.4464 0.0000 0.0000 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 ( 6863 PWs) bands (ev): -77.1430 -77.1430 -77.1300 -77.1300 -77.1110 -77.1110 -77.1107 -77.1107 -42.8323 -42.8323 -42.8277 -42.8277 -42.7858 -42.7858 -42.7568 -42.7568 -41.1686 -41.1686 -41.1333 -41.1333 -41.0831 -41.0831 -41.0521 -41.0521 -41.0455 -41.0455 -41.0147 -41.0147 -40.9945 -40.9945 -40.9807 -40.9807 9.4809 9.4809 10.2432 10.2432 11.0798 11.0798 11.3356 11.3356 11.8024 11.8024 11.8315 11.8315 12.0932 12.0932 12.2033 12.2033 12.2508 12.2508 12.5105 12.5105 12.5602 12.5602 12.6064 12.6064 12.6482 12.6482 12.7589 12.7589 12.8788 12.8788 12.9827 12.9827 13.4650 13.4650 13.5097 13.5097 13.9899 13.9899 14.0697 14.0697 14.2470 14.2470 14.5015 14.5015 14.7485 14.7485 14.9440 14.9440 15.6046 15.6046 15.8845 15.8845 16.2775 16.2775 16.4674 16.4674 16.6970 16.6970 17.6896 17.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 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 ( 6848 PWs) bands (ev): -77.1363 -77.1363 -77.1363 -77.1363 -77.1106 -77.1106 -77.1106 -77.1106 -42.8314 -42.8314 -42.8278 -42.8278 -42.7719 -42.7719 -42.7705 -42.7705 -41.1674 -41.1674 -41.1267 -41.1267 -41.0817 -41.0817 -41.0605 -41.0605 -41.0280 -41.0280 -41.0251 -41.0251 -41.0020 -41.0020 -40.9818 -40.9818 10.0271 10.0271 10.0423 10.0423 11.1189 11.1189 11.1365 11.1365 11.8826 11.8826 11.8892 11.8892 12.0321 12.0321 12.0399 12.0399 12.2578 12.2578 12.2728 12.2728 12.4967 12.4967 12.5021 12.5021 12.8463 12.8463 12.8751 12.8751 13.0499 13.0499 13.0663 13.0663 13.3224 13.3224 13.3275 13.3275 13.8472 13.8472 13.9426 13.9426 14.4119 14.4119 14.4244 14.4244 14.9393 14.9393 14.9472 14.9472 15.8004 15.8004 15.8199 15.8199 16.2332 16.2332 16.2607 16.2607 17.3599 17.3599 17.3659 17.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6836 PWs) bands (ev): -77.1430 -77.1430 -77.1298 -77.1298 -77.1101 -77.1101 -77.1101 -77.1101 -42.8329 -42.8329 -42.8267 -42.8267 -42.7854 -42.7854 -42.7572 -42.7572 -41.1737 -41.1737 -41.1183 -41.1183 -41.0946 -41.0946 -41.0539 -41.0539 -41.0403 -41.0403 -41.0157 -41.0157 -40.9967 -40.9967 -40.9787 -40.9787 9.6986 9.6986 10.2598 10.2598 10.8894 10.8894 11.1357 11.1357 11.4911 11.4911 11.8758 11.8758 12.0329 12.0329 12.2613 12.2613 12.2888 12.2888 12.4002 12.4002 12.4109 12.4109 12.6642 12.6642 12.7714 12.7714 12.8684 12.8684 13.0665 13.0665 13.1082 13.1082 13.4631 13.4631 13.6846 13.6846 13.8463 13.8463 13.9306 13.9306 14.3729 14.3729 14.6769 14.6769 14.9236 14.9236 15.2229 15.2229 15.5663 15.5663 15.6164 15.6164 16.0967 16.0967 16.1703 16.1703 16.8992 16.8992 17.5347 17.5347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 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 ( 6845 PWs) bands (ev): -77.1428 -77.1428 -77.1301 -77.1301 -77.1103 -77.1103 -77.1103 -77.1103 -42.8330 -42.8330 -42.8268 -42.8268 -42.7855 -42.7855 -42.7571 -42.7571 -41.1737 -41.1737 -41.1187 -41.1187 -41.0944 -41.0944 -41.0538 -41.0538 -41.0401 -41.0401 -41.0158 -41.0158 -40.9971 -40.9971 -40.9785 -40.9785 9.6546 9.6546 10.4266 10.4266 10.7696 10.7696 11.1607 11.1607 11.3986 11.3986 11.7867 11.7867 12.2041 12.2041 12.2398 12.2398 12.3204 12.3204 12.3612 12.3612 12.5548 12.5548 12.6075 12.6075 12.6145 12.6145 12.9197 12.9197 12.9759 12.9759 13.3803 13.3803 13.4103 13.4103 13.6851 13.6851 13.8074 13.8074 13.8601 13.8601 14.3730 14.3730 14.6301 14.6301 14.8756 14.8756 15.2628 15.2628 15.5119 15.5119 15.6876 15.6876 16.1526 16.1526 16.3127 16.3127 16.9181 16.9181 17.2532 17.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 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 ( 6836 PWs) bands (ev): -77.1430 -77.1430 -77.1298 -77.1298 -77.1101 -77.1101 -77.1101 -77.1101 -42.8329 -42.8329 -42.8267 -42.8267 -42.7854 -42.7854 -42.7572 -42.7572 -41.1737 -41.1737 -41.1183 -41.1183 -41.0946 -41.0946 -41.0539 -41.0539 -41.0403 -41.0403 -41.0157 -41.0157 -40.9967 -40.9967 -40.9787 -40.9787 9.6986 9.6986 10.2598 10.2598 10.8894 10.8894 11.1357 11.1357 11.4911 11.4911 11.8758 11.8758 12.0329 12.0329 12.2613 12.2613 12.2888 12.2888 12.4002 12.4002 12.4109 12.4109 12.6642 12.6642 12.7714 12.7714 12.8684 12.8684 13.0665 13.0665 13.1082 13.1082 13.4631 13.4631 13.6846 13.6846 13.8463 13.8463 13.9306 13.9306 14.3729 14.3729 14.6769 14.6769 14.9236 14.9236 15.2229 15.2229 15.5663 15.5663 15.6164 15.6164 16.0967 16.0967 16.1703 16.1703 16.8992 16.8992 17.5347 17.5347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 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 14.7173 ev ! total energy = -1143.82502126 Ry Harris-Foulkes estimate = -1143.82502126 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -830.28093247 Ry hartree contribution = 454.94866981 Ry xc contribution = -128.91742261 Ry ewald contribution = -639.57481295 Ry smearing contrib. (-TS) = -0.00052302 Ry convergence has been achieved in 15 iterations Writing output data file ZrCo2.save init_run : 3.49s CPU 3.66s WALL ( 1 calls) electrons : 124.06s CPU 130.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.23s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 109.23s CPU 113.69s WALL ( 15 calls) sum_band : 14.68s CPU 14.89s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.24s WALL ( 992 calls) cegterg : 105.49s CPU 108.17s WALL ( 480 calls) Called by sum_band: Called by *egterg: h_psi : 77.39s CPU 78.34s WALL ( 1675 calls) g_psi : 0.13s CPU 0.15s WALL ( 1163 calls) cdiaghg : 19.84s CPU 20.17s WALL ( 1643 calls) cegterg:over : 3.91s CPU 3.87s WALL ( 1163 calls) cegterg:upda : 3.05s CPU 3.10s WALL ( 1163 calls) cegterg:last : 1.41s CPU 1.36s WALL ( 480 calls) cdiaghg:chol : 1.05s CPU 1.20s WALL ( 1643 calls) cdiaghg:inve : 0.88s CPU 0.88s WALL ( 1643 calls) cdiaghg:para : 1.55s CPU 1.50s WALL ( 3286 calls) Called by h_psi: h_psi:vloc : 68.56s CPU 69.36s WALL ( 1675 calls) h_psi:vnl : 8.61s CPU 8.67s WALL ( 1675 calls) add_vuspsi : 4.62s CPU 4.57s WALL ( 1675 calls) General routines calbec : 3.99s CPU 4.10s WALL ( 1675 calls) fft : 0.07s CPU 0.08s WALL ( 269 calls) fftw : 78.59s CPU 79.59s WALL ( 521708 calls) Parallel routines fft_scatter : 25.76s CPU 26.12s WALL ( 521977 calls) PWSCF : 2m11.26s CPU 2m19.58s WALL This run was terminated on: 17: 8:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=