Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 16 1703 1703 255 Max 58 58 17 1708 1708 258 Sum 2053 2053 583 61335 61335 9257 bravais-lattice index = 14 lattice parameter (alat) = 9.6436 a.u. unit-cell volume = 634.1714 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 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)= 9.643630 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 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Y 11.00 88.90590 Y( 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 =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -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: 61335 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 448, 108) NL pseudopotentials 0.70 Mb ( 224, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1704) G-vector shells 0.00 Mb ( 439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 448, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 89.99070, renormalised to 90.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 21.7 secs total energy = -1290.08443997 Ry Harris-Foulkes estimate = -1291.69129041 Ry estimated scf accuracy < 1.99803549 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.5 secs total energy = -1288.92607713 Ry Harris-Foulkes estimate = -1294.38318708 Ry estimated scf accuracy < 20.79329198 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.3 total cpu time spent up to now is 52.5 secs total energy = -1291.09257742 Ry Harris-Foulkes estimate = -1291.25165543 Ry estimated scf accuracy < 0.56488906 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.1 secs total energy = -1291.17470664 Ry Harris-Foulkes estimate = -1291.23062327 Ry estimated scf accuracy < 0.24628005 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.5 total cpu time spent up to now is 73.0 secs total energy = -1291.20323392 Ry Harris-Foulkes estimate = -1291.20526885 Ry estimated scf accuracy < 0.00999019 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.5 total cpu time spent up to now is 84.4 secs total energy = -1291.20407878 Ry Harris-Foulkes estimate = -1291.20553869 Ry estimated scf accuracy < 0.01806143 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 94.0 secs total energy = -1291.20486007 Ry Harris-Foulkes estimate = -1291.20487849 Ry estimated scf accuracy < 0.00018099 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 106.0 secs total energy = -1291.20487965 Ry Harris-Foulkes estimate = -1291.20488576 Ry estimated scf accuracy < 0.00004164 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 1.2 total cpu time spent up to now is 115.7 secs total energy = -1291.20488237 Ry Harris-Foulkes estimate = -1291.20488255 Ry estimated scf accuracy < 0.00000071 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 3.2 total cpu time spent up to now is 129.4 secs total energy = -1291.20488264 Ry Harris-Foulkes estimate = -1291.20488271 Ry estimated scf accuracy < 0.00000057 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 138.9 secs total energy = -1291.20488265 Ry Harris-Foulkes estimate = -1291.20488266 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 2.8 total cpu time spent up to now is 150.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -76.0029 -76.0029 -75.9728 -75.9728 -75.9728 -75.9728 -75.9728 -75.9728 -41.6891 -41.6891 -41.6725 -41.6725 -41.6725 -41.6725 -41.5936 -41.5936 -40.0468 -40.0468 -40.0110 -40.0110 -39.9420 -39.9420 -39.9420 -39.9420 -39.8461 -39.8461 -39.8461 -39.8461 -39.8176 -39.8176 -39.8176 -39.8176 -26.4472 -26.4472 -26.2231 -26.2231 -7.6639 -7.6639 -7.1970 -7.1970 -6.2839 -6.2839 -6.2839 -6.2839 -5.7487 -5.7487 -5.7487 -5.7487 8.8508 8.8508 12.1522 12.1522 12.4452 12.4452 12.4776 12.4776 12.4776 12.4776 13.4885 13.4885 13.4885 13.4885 13.5430 13.5430 13.5430 13.5430 13.5493 13.5493 14.8654 14.8654 14.8654 14.8654 15.0007 15.0007 15.0007 15.0007 15.0729 15.0729 15.1663 15.1663 15.1663 15.1663 15.2319 15.2319 15.2319 15.2319 15.2615 15.2615 15.7576 15.7576 15.8563 15.8563 15.8563 15.8563 16.1663 16.1663 16.2049 16.2049 16.2049 16.2049 16.7815 16.7815 17.6629 17.6629 17.7253 17.7253 17.7253 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7670 PWs) bands (ev): -76.0013 -76.0013 -75.9729 -75.9729 -75.9718 -75.9718 -75.9718 -75.9718 -41.6864 -41.6864 -41.6720 -41.6720 -41.6694 -41.6694 -41.5974 -41.5974 -40.0424 -40.0424 -40.0078 -40.0078 -39.9447 -39.9447 -39.9377 -39.9377 -39.8515 -39.8515 -39.8464 -39.8464 -39.8213 -39.8213 -39.8175 -39.8175 -26.4360 -26.4360 -26.2344 -26.2344 -7.6492 -7.6492 -7.2394 -7.2394 -6.3009 -6.3009 -6.2325 -6.2325 -5.7772 -5.7772 -5.7303 -5.7303 9.1563 9.1563 12.2182 12.2182 12.4712 12.4712 12.4965 12.4965 12.5520 12.5520 13.3580 13.3580 13.5184 13.5184 13.5204 13.5204 13.5556 13.5556 13.5701 13.5701 14.6158 14.6158 14.6320 14.6320 14.7733 14.7733 14.9081 14.9081 14.9194 14.9194 15.1378 15.1378 15.1599 15.1599 15.2328 15.2328 15.3499 15.3499 15.3966 15.3966 15.4062 15.4062 15.8708 15.8708 15.8733 15.8733 16.0927 16.0927 16.1955 16.1955 16.5569 16.5569 16.5953 16.5953 17.5820 17.5820 17.6258 17.6258 18.5925 18.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7675 PWs) bands (ev): -75.9974 -75.9974 -75.9770 -75.9770 -75.9716 -75.9716 -75.9716 -75.9716 -41.6830 -41.6830 -41.6717 -41.6717 -41.6609 -41.6609 -41.6071 -41.6071 -40.0358 -40.0358 -39.9955 -39.9955 -39.9547 -39.9547 -39.9286 -39.9286 -39.8628 -39.8628 -39.8474 -39.8474 -39.8297 -39.8297 -39.8179 -39.8179 -26.4088 -26.4088 -26.2616 -26.2616 -7.6121 -7.6121 -7.3274 -7.3274 -6.3317 -6.3317 -6.1203 -6.1203 -5.8468 -5.8468 -5.6966 -5.6966 9.9751 9.9751 12.0778 12.0778 12.5357 12.5357 12.5640 12.5640 12.8664 12.8664 12.9521 12.9521 13.5789 13.5789 13.5954 13.5954 13.6952 13.6952 13.7056 13.7056 14.1061 14.1061 14.2570 14.2570 14.2837 14.2837 14.4055 14.4055 14.5127 14.5127 14.5774 14.5774 15.1196 15.1196 15.1335 15.1335 15.2191 15.2191 15.3127 15.3127 15.3762 15.3762 16.1928 16.1928 16.2844 16.2844 16.5480 16.5480 16.5733 16.5733 16.8532 16.8532 16.8784 16.8784 17.4615 17.4615 17.5148 17.5148 18.8437 18.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 7672 PWs) bands (ev): -75.9947 -75.9947 -75.9794 -75.9794 -75.9717 -75.9717 -75.9717 -75.9717 -41.6819 -41.6819 -41.6716 -41.6716 -41.6542 -41.6542 -41.6139 -41.6139 -40.0336 -40.0336 -39.9766 -39.9766 -39.9714 -39.9714 -39.9232 -39.9232 -39.8685 -39.8685 -39.8486 -39.8486 -39.8340 -39.8340 -39.8181 -39.8181 -26.3906 -26.3906 -26.2799 -26.2799 -7.5851 -7.5851 -7.3783 -7.3783 -6.3458 -6.3458 -6.0431 -6.0431 -5.9036 -5.9036 -5.6810 -5.6810 10.7908 10.7908 11.5416 11.5416 12.5855 12.5855 12.6213 12.6213 12.6712 12.6712 13.1819 13.1819 13.6687 13.6687 13.7035 13.7035 13.8096 13.8096 13.8612 13.8612 13.8638 13.8638 13.8785 13.8785 13.9462 13.9462 13.9977 13.9977 14.3641 14.3641 14.4384 14.4384 15.1017 15.1017 15.1162 15.1162 15.1983 15.1983 15.3266 15.3266 15.3848 15.3848 16.1964 16.1964 16.6267 16.6267 16.6546 16.6546 16.7873 16.7873 17.1730 17.1730 17.2235 17.2235 17.4572 17.4572 17.5022 17.5022 18.1434 18.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7670 PWs) bands (ev): -76.0013 -76.0013 -75.9729 -75.9729 -75.9718 -75.9718 -75.9718 -75.9718 -41.6864 -41.6864 -41.6720 -41.6720 -41.6694 -41.6694 -41.5974 -41.5974 -40.0424 -40.0424 -40.0078 -40.0078 -39.9447 -39.9447 -39.9377 -39.9377 -39.8515 -39.8515 -39.8464 -39.8464 -39.8213 -39.8213 -39.8175 -39.8175 -26.4360 -26.4360 -26.2344 -26.2344 -7.6492 -7.6492 -7.2394 -7.2394 -6.3009 -6.3009 -6.2325 -6.2325 -5.7772 -5.7772 -5.7303 -5.7303 9.1563 9.1563 12.2182 12.2182 12.4712 12.4712 12.4965 12.4965 12.5520 12.5520 13.3580 13.3580 13.5184 13.5184 13.5205 13.5205 13.5556 13.5556 13.5701 13.5701 14.6158 14.6158 14.6320 14.6320 14.7733 14.7733 14.9081 14.9081 14.9194 14.9194 15.1378 15.1378 15.1599 15.1599 15.2328 15.2328 15.3499 15.3499 15.3966 15.3966 15.4062 15.4062 15.8708 15.8708 15.8733 15.8733 16.0927 16.0927 16.1955 16.1955 16.5569 16.5569 16.5953 16.5953 17.5820 17.5820 17.6258 17.6258 18.5925 18.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7639 PWs) bands (ev): -76.0004 -76.0004 -75.9732 -75.9732 -75.9711 -75.9711 -75.9711 -75.9711 -41.6854 -41.6854 -41.6722 -41.6722 -41.6679 -41.6679 -41.5987 -41.5987 -40.0404 -40.0404 -40.0076 -40.0076 -39.9411 -39.9411 -39.9403 -39.9403 -39.8507 -39.8507 -39.8490 -39.8490 -39.8202 -39.8202 -39.8196 -39.8196 -26.4320 -26.4320 -26.2383 -26.2383 -7.6440 -7.6440 -7.2534 -7.2534 -6.2737 -6.2737 -6.2527 -6.2527 -5.7616 -5.7616 -5.7452 -5.7452 9.2559 9.2559 12.2483 12.2483 12.2803 12.2803 12.6346 12.6346 12.6516 12.6516 13.3368 13.3368 13.5283 13.5283 13.5676 13.5676 13.5874 13.5874 13.5980 13.5980 14.5143 14.5143 14.5615 14.5615 14.7699 14.7699 14.8757 14.8757 14.8951 14.8951 15.0097 15.0097 15.0332 15.0332 15.1914 15.1914 15.4045 15.4045 15.4841 15.4841 15.5807 15.5807 15.5889 15.5889 15.6330 15.6330 15.9988 15.9988 16.4158 16.4158 16.6694 16.6694 16.7058 16.7058 17.6298 17.6298 17.6650 17.6650 18.6960 18.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.3793 0.3793 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 ( 7657 PWs) bands (ev): -75.9969 -75.9969 -75.9767 -75.9767 -75.9715 -75.9715 -75.9714 -75.9714 -41.6824 -41.6824 -41.6723 -41.6723 -41.6609 -41.6609 -41.6069 -41.6069 -40.0336 -40.0336 -40.0007 -40.0007 -39.9489 -39.9489 -39.9318 -39.9318 -39.8605 -39.8605 -39.8490 -39.8490 -39.8278 -39.8278 -39.8197 -39.8197 -26.4089 -26.4089 -26.2615 -26.2615 -7.6129 -7.6129 -7.3262 -7.3262 -6.3081 -6.3081 -6.1608 -6.1608 -5.8173 -5.8173 -5.7097 -5.7097 9.8948 9.8948 12.1127 12.1127 12.3784 12.3784 12.7893 12.7893 12.8753 12.8753 13.1378 13.1378 13.5597 13.5597 13.5854 13.5854 13.6735 13.6735 13.7481 13.7481 14.2030 14.2030 14.2698 14.2698 14.3226 14.3226 14.3846 14.3846 14.5787 14.5787 14.7062 14.7062 14.9676 14.9676 15.0266 15.0266 15.1822 15.1822 15.3183 15.3183 15.4647 15.4647 15.7643 15.7643 15.7910 15.7910 16.3354 16.3354 16.8452 16.8452 16.9349 16.9349 17.1620 17.1620 17.4784 17.4784 17.6212 17.6212 19.2612 19.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7179 0.7179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7659 PWs) bands (ev): -75.9937 -75.9937 -75.9804 -75.9804 -75.9713 -75.9713 -75.9712 -75.9712 -41.6807 -41.6807 -41.6720 -41.6720 -41.6517 -41.6517 -41.6165 -41.6165 -40.0302 -40.0302 -39.9838 -39.9838 -39.9645 -39.9645 -39.9236 -39.9236 -39.8690 -39.8690 -39.8478 -39.8478 -39.8358 -39.8358 -39.8195 -39.8195 -26.3832 -26.3832 -26.2872 -26.2872 -7.5766 -7.5766 -7.3937 -7.3937 -6.3391 -6.3391 -6.0472 -6.0472 -5.9018 -5.9018 -5.6791 -5.6791 10.7863 10.7863 11.7704 11.7704 12.4795 12.4795 12.7657 12.7657 12.7882 12.7882 13.1948 13.1948 13.5625 13.5625 13.6435 13.6435 13.6941 13.6941 13.8453 13.8453 13.8702 13.8702 13.9813 13.9813 14.0170 14.0170 14.0994 14.0994 14.3562 14.3562 14.4342 14.4342 14.9634 14.9634 15.0368 15.0368 15.1109 15.1109 15.2639 15.2639 15.3390 15.3390 15.8612 15.8612 16.0476 16.0476 16.7357 16.7357 16.9117 16.9117 17.2520 17.2520 17.3076 17.3076 17.6699 17.6699 17.9595 17.9595 18.5902 18.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 7656 PWs) bands (ev): -75.9948 -75.9948 -75.9792 -75.9792 -75.9713 -75.9713 -75.9712 -75.9712 -41.6812 -41.6812 -41.6719 -41.6719 -41.6544 -41.6544 -41.6137 -41.6137 -40.0315 -40.0315 -39.9879 -39.9879 -39.9612 -39.9612 -39.9247 -39.9247 -39.8676 -39.8676 -39.8467 -39.8467 -39.8349 -39.8349 -39.8192 -39.8192 -26.3908 -26.3908 -26.2797 -26.2797 -7.5878 -7.5878 -7.3748 -7.3748 -6.3395 -6.3395 -6.0608 -6.0608 -5.8929 -5.8929 -5.6810 -5.6810 10.4960 10.4960 12.0168 12.0168 12.5143 12.5143 12.5609 12.5609 12.8406 12.8406 13.0808 13.0808 13.5512 13.5512 13.7022 13.7022 13.7509 13.7509 13.7885 13.7885 13.9075 13.9075 14.0251 14.0251 14.0965 14.0965 14.1337 14.1337 14.4570 14.4570 14.5892 14.5892 14.9879 14.9879 15.0373 15.0373 15.1034 15.1034 15.2454 15.2454 15.4011 15.4011 15.8519 15.8519 15.8792 15.8792 16.8690 16.8690 16.9242 16.9242 17.1722 17.1722 17.2284 17.2284 17.4686 17.4686 17.8051 17.8051 18.9201 18.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7672 PWs) bands (ev): -75.9984 -75.9984 -75.9755 -75.9755 -75.9722 -75.9722 -75.9715 -75.9715 -41.6838 -41.6838 -41.6721 -41.6721 -41.6643 -41.6643 -41.6033 -41.6033 -40.0371 -40.0371 -40.0024 -40.0024 -39.9489 -39.9489 -39.9328 -39.9328 -39.8583 -39.8583 -39.8469 -39.8469 -39.8265 -39.8265 -39.8185 -39.8185 -26.4189 -26.4189 -26.2515 -26.2515 -7.6266 -7.6266 -7.2963 -7.2963 -6.3160 -6.3160 -6.1692 -6.1692 -5.8159 -5.8159 -5.7093 -5.7093 9.6298 9.6298 12.2995 12.2995 12.4201 12.4201 12.4551 12.4551 12.8053 12.8053 13.1347 13.1347 13.5325 13.5325 13.5869 13.5869 13.6067 13.6067 13.7315 13.7315 14.1807 14.1807 14.5072 14.5072 14.5677 14.5677 14.6339 14.6339 14.6987 14.6987 14.7344 14.7344 15.0776 15.0776 15.0985 15.0985 15.2105 15.2105 15.4633 15.4633 15.5412 15.5412 15.5613 15.5613 15.7913 15.7913 16.3862 16.3862 16.5267 16.5267 16.8960 16.8960 17.0002 17.0002 17.4309 17.4309 17.5291 17.5291 19.1765 19.1765 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 0.7380 0.7380 0.0091 0.0091 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 ( 7675 PWs) bands (ev): -75.9974 -75.9974 -75.9770 -75.9770 -75.9716 -75.9716 -75.9716 -75.9716 -41.6830 -41.6830 -41.6717 -41.6717 -41.6609 -41.6609 -41.6071 -41.6071 -40.0358 -40.0358 -39.9955 -39.9955 -39.9547 -39.9547 -39.9286 -39.9286 -39.8628 -39.8628 -39.8474 -39.8474 -39.8297 -39.8297 -39.8179 -39.8179 -26.4088 -26.4088 -26.2616 -26.2616 -7.6121 -7.6121 -7.3274 -7.3274 -6.3317 -6.3317 -6.1203 -6.1203 -5.8468 -5.8468 -5.6966 -5.6966 9.9751 9.9751 12.0778 12.0778 12.5357 12.5357 12.5640 12.5640 12.8664 12.8664 12.9521 12.9521 13.5789 13.5789 13.5954 13.5954 13.6952 13.6952 13.7056 13.7056 14.1061 14.1061 14.2570 14.2570 14.2837 14.2837 14.4055 14.4055 14.5127 14.5127 14.5773 14.5773 15.1196 15.1196 15.1335 15.1335 15.2191 15.2191 15.3127 15.3127 15.3762 15.3762 16.1928 16.1928 16.2844 16.2844 16.5480 16.5480 16.5733 16.5733 16.8532 16.8532 16.8784 16.8784 17.4615 17.4615 17.5148 17.5148 18.8437 18.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 7657 PWs) bands (ev): -75.9969 -75.9969 -75.9767 -75.9767 -75.9715 -75.9715 -75.9714 -75.9714 -41.6824 -41.6824 -41.6723 -41.6723 -41.6609 -41.6609 -41.6069 -41.6069 -40.0336 -40.0336 -40.0007 -40.0007 -39.9489 -39.9489 -39.9318 -39.9318 -39.8605 -39.8605 -39.8490 -39.8490 -39.8278 -39.8278 -39.8197 -39.8197 -26.4089 -26.4089 -26.2615 -26.2615 -7.6129 -7.6129 -7.3262 -7.3262 -6.3081 -6.3081 -6.1608 -6.1608 -5.8173 -5.8173 -5.7097 -5.7097 9.8948 9.8948 12.1127 12.1127 12.3784 12.3784 12.7893 12.7893 12.8753 12.8753 13.1378 13.1378 13.5597 13.5597 13.5854 13.5854 13.6735 13.6735 13.7481 13.7481 14.2030 14.2030 14.2698 14.2698 14.3226 14.3226 14.3846 14.3846 14.5787 14.5787 14.7062 14.7062 14.9676 14.9676 15.0266 15.0266 15.1822 15.1822 15.3183 15.3183 15.4647 15.4647 15.7644 15.7644 15.7910 15.7910 16.3354 16.3354 16.8452 16.8452 16.9349 16.9349 17.1620 17.1620 17.4783 17.4783 17.6212 17.6212 19.2612 19.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7179 0.7179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7668 PWs) bands (ev): -75.9951 -75.9951 -75.9795 -75.9795 -75.9712 -75.9712 -75.9712 -75.9712 -41.6799 -41.6799 -41.6733 -41.6733 -41.6546 -41.6546 -41.6136 -41.6136 -40.0251 -40.0251 -40.0036 -40.0036 -39.9397 -39.9397 -39.9378 -39.9378 -39.8601 -39.8601 -39.8571 -39.8571 -39.8258 -39.8258 -39.8246 -39.8246 -26.3909 -26.3909 -26.2795 -26.2795 -7.5870 -7.5870 -7.3751 -7.3751 -6.2482 -6.2482 -6.2143 -6.2143 -5.7705 -5.7705 -5.7423 -5.7423 10.3036 10.3036 11.8533 11.8533 12.6405 12.6405 13.0595 13.0595 13.0702 13.0702 13.1971 13.1971 13.4608 13.4608 13.7515 13.7515 13.8141 13.8141 13.8345 13.8345 13.9404 13.9404 13.9905 13.9905 14.1974 14.1974 14.2826 14.2826 14.2926 14.2926 14.4446 14.4446 14.7912 14.7912 14.8107 14.8107 15.1688 15.1688 15.3222 15.3222 15.3362 15.3362 15.4535 15.4535 15.6978 15.6978 16.3508 16.3508 17.2188 17.2188 17.2442 17.2442 17.2676 17.2676 17.7441 17.7441 17.7638 17.7638 19.7205 19.7205 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 0.8525 0.8525 0.0000 0.0000 0.0000 0.0000 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 ( 7666 PWs) bands (ev): -75.9911 -75.9911 -75.9835 -75.9835 -75.9712 -75.9712 -75.9710 -75.9710 -41.6782 -41.6782 -41.6736 -41.6736 -41.6445 -41.6445 -41.6238 -41.6238 -40.0213 -40.0213 -39.9958 -39.9958 -39.9521 -39.9521 -39.9273 -39.9273 -39.8683 -39.8683 -39.8540 -39.8540 -39.8334 -39.8334 -39.8230 -39.8230 -26.3630 -26.3630 -26.3075 -26.3075 -7.5470 -7.5470 -7.4375 -7.4375 -6.3004 -6.3004 -6.1193 -6.1193 -5.8376 -5.8376 -5.6973 -5.6973 10.9987 10.9987 11.7282 11.7282 12.6974 12.6974 12.9585 12.9585 13.2138 13.2138 13.2649 13.2649 13.4411 13.4411 13.5362 13.5362 13.6326 13.6326 13.8500 13.8500 13.8940 13.8940 13.9397 13.9397 14.0243 14.0243 14.0891 14.0891 14.2570 14.2570 14.3071 14.3071 14.6699 14.6699 14.7292 14.7292 15.0815 15.0815 15.1450 15.1450 15.2774 15.2774 15.4755 15.4755 15.8993 15.8993 16.3484 16.3484 17.2074 17.2074 17.6731 17.6731 17.7423 17.7423 17.7707 17.7707 17.9536 17.9536 19.3320 19.3320 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 0.5344 0.5344 0.0000 0.0000 0.0000 0.0000 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 ( 7636 PWs) bands (ev): -75.9906 -75.9906 -75.9829 -75.9829 -75.9710 -75.9710 -75.9708 -75.9708 -41.6788 -41.6788 -41.6727 -41.6727 -41.6443 -41.6443 -41.6237 -41.6237 -40.0253 -40.0253 -39.9823 -39.9823 -39.9662 -39.9662 -39.9221 -39.9221 -39.8712 -39.8712 -39.8451 -39.8451 -39.8413 -39.8413 -39.8211 -39.8211 -26.3629 -26.3629 -26.3076 -26.3076 -7.5504 -7.5504 -7.4342 -7.4342 -6.3368 -6.3368 -6.0158 -6.0158 -5.9295 -5.9295 -5.6718 -5.6718 11.1300 11.1300 11.8990 11.8990 12.4391 12.4391 12.7910 12.7910 12.8765 12.8765 13.1923 13.1923 13.5512 13.5512 13.5889 13.5889 13.6223 13.6223 13.7000 13.7000 13.8685 13.8685 13.9444 13.9444 13.9841 13.9841 14.2292 14.2292 14.4133 14.4133 14.6487 14.6487 14.7198 14.7198 14.7870 14.7870 14.9270 14.9270 14.9871 14.9871 15.3751 15.3751 15.5836 15.5836 15.8581 15.8581 16.6631 16.6631 17.0795 17.0795 17.4987 17.4987 17.6801 17.6801 17.6910 17.6910 18.6179 18.6179 18.7035 18.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 ( 7656 PWs) bands (ev): -75.9948 -75.9948 -75.9792 -75.9792 -75.9713 -75.9713 -75.9712 -75.9712 -41.6812 -41.6812 -41.6719 -41.6719 -41.6544 -41.6544 -41.6137 -41.6137 -40.0315 -40.0315 -39.9879 -39.9879 -39.9612 -39.9612 -39.9247 -39.9247 -39.8676 -39.8676 -39.8467 -39.8467 -39.8349 -39.8349 -39.8192 -39.8192 -26.3908 -26.3908 -26.2797 -26.2797 -7.5878 -7.5878 -7.3748 -7.3748 -6.3395 -6.3395 -6.0608 -6.0608 -5.8929 -5.8929 -5.6810 -5.6810 10.4960 10.4960 12.0168 12.0168 12.5143 12.5143 12.5609 12.5609 12.8406 12.8406 13.0808 13.0808 13.5512 13.5512 13.7022 13.7022 13.7509 13.7509 13.7885 13.7885 13.9075 13.9075 14.0251 14.0251 14.0965 14.0965 14.1337 14.1337 14.4570 14.4570 14.5892 14.5892 14.9879 14.9879 15.0373 15.0373 15.1034 15.1034 15.2454 15.2454 15.4011 15.4011 15.8519 15.8519 15.8792 15.8792 16.8690 16.8690 16.9242 16.9242 17.1721 17.1721 17.2284 17.2284 17.4686 17.4686 17.8051 17.8051 18.9201 18.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7672 PWs) bands (ev): -75.9947 -75.9947 -75.9794 -75.9794 -75.9717 -75.9717 -75.9717 -75.9717 -41.6819 -41.6819 -41.6716 -41.6716 -41.6542 -41.6542 -41.6139 -41.6139 -40.0336 -40.0336 -39.9766 -39.9766 -39.9714 -39.9714 -39.9232 -39.9232 -39.8685 -39.8685 -39.8486 -39.8486 -39.8340 -39.8340 -39.8181 -39.8181 -26.3906 -26.3906 -26.2799 -26.2799 -7.5851 -7.5851 -7.3783 -7.3783 -6.3458 -6.3458 -6.0431 -6.0431 -5.9036 -5.9036 -5.6810 -5.6810 10.7909 10.7909 11.5416 11.5416 12.5855 12.5855 12.6213 12.6213 12.6712 12.6712 13.1819 13.1819 13.6687 13.6687 13.7035 13.7035 13.8096 13.8096 13.8612 13.8612 13.8638 13.8638 13.8785 13.8785 13.9462 13.9462 13.9977 13.9977 14.3641 14.3641 14.4384 14.4384 15.1017 15.1017 15.1162 15.1162 15.1983 15.1983 15.3266 15.3266 15.3848 15.3848 16.1964 16.1964 16.6267 16.6267 16.6546 16.6546 16.7873 16.7873 17.1730 17.1730 17.2235 17.2235 17.4572 17.4572 17.5022 17.5022 18.1434 18.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7659 PWs) bands (ev): -75.9937 -75.9937 -75.9804 -75.9804 -75.9713 -75.9713 -75.9712 -75.9712 -41.6807 -41.6807 -41.6720 -41.6720 -41.6517 -41.6517 -41.6165 -41.6165 -40.0302 -40.0302 -39.9838 -39.9838 -39.9645 -39.9645 -39.9236 -39.9236 -39.8690 -39.8690 -39.8478 -39.8478 -39.8358 -39.8358 -39.8195 -39.8195 -26.3832 -26.3832 -26.2872 -26.2872 -7.5766 -7.5766 -7.3937 -7.3937 -6.3391 -6.3391 -6.0472 -6.0472 -5.9018 -5.9018 -5.6791 -5.6791 10.7863 10.7863 11.7704 11.7704 12.4795 12.4795 12.7657 12.7657 12.7882 12.7882 13.1948 13.1948 13.5625 13.5625 13.6435 13.6435 13.6941 13.6941 13.8453 13.8453 13.8702 13.8702 13.9813 13.9813 14.0170 14.0170 14.0994 14.0994 14.3562 14.3562 14.4342 14.4342 14.9634 14.9634 15.0368 15.0368 15.1109 15.1109 15.2639 15.2639 15.3390 15.3390 15.8612 15.8612 16.0476 16.0476 16.7357 16.7357 16.9117 16.9117 17.2519 17.2519 17.3076 17.3076 17.6699 17.6699 17.9595 17.9595 18.5902 18.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 7666 PWs) bands (ev): -75.9911 -75.9911 -75.9835 -75.9835 -75.9712 -75.9712 -75.9710 -75.9710 -41.6782 -41.6782 -41.6736 -41.6736 -41.6445 -41.6445 -41.6238 -41.6238 -40.0213 -40.0213 -39.9958 -39.9958 -39.9521 -39.9521 -39.9273 -39.9273 -39.8683 -39.8683 -39.8540 -39.8540 -39.8334 -39.8334 -39.8230 -39.8230 -26.3630 -26.3630 -26.3075 -26.3075 -7.5470 -7.5470 -7.4375 -7.4375 -6.3004 -6.3004 -6.1193 -6.1193 -5.8376 -5.8376 -5.6973 -5.6973 10.9987 10.9987 11.7282 11.7282 12.6974 12.6974 12.9585 12.9585 13.2138 13.2138 13.2649 13.2649 13.4411 13.4411 13.5362 13.5362 13.6326 13.6326 13.8500 13.8500 13.8940 13.8940 13.9397 13.9397 14.0243 14.0243 14.0891 14.0891 14.2569 14.2569 14.3071 14.3071 14.6699 14.6699 14.7292 14.7292 15.0815 15.0815 15.1450 15.1450 15.2774 15.2774 15.4755 15.4755 15.8993 15.8993 16.3484 16.3484 17.2074 17.2074 17.6731 17.6731 17.7423 17.7423 17.7707 17.7707 17.9536 17.9536 19.3320 19.3320 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 0.5343 0.5343 0.0000 0.0000 0.0000 0.0000 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 ( 7640 PWs) bands (ev): -75.9867 -75.9867 -75.9867 -75.9867 -75.9708 -75.9708 -75.9708 -75.9708 -41.6756 -41.6756 -41.6756 -41.6756 -41.6339 -41.6339 -41.6339 -41.6339 -40.0091 -40.0091 -40.0091 -40.0091 -39.9375 -39.9375 -39.9375 -39.9375 -39.8633 -39.8633 -39.8633 -39.8633 -39.8276 -39.8276 -39.8276 -39.8276 -26.3353 -26.3353 -26.3353 -26.3353 -7.4958 -7.4958 -7.4958 -7.4958 -6.2201 -6.2201 -6.2201 -6.2201 -5.7540 -5.7540 -5.7540 -5.7540 11.3923 11.3923 11.3923 11.3923 12.9942 12.9942 12.9942 12.9942 13.3314 13.3314 13.3314 13.3314 13.4660 13.4660 13.4660 13.4660 13.7839 13.7839 13.7839 13.7839 13.8887 13.8887 13.8887 13.8887 13.9782 13.9782 13.9782 13.9782 14.3227 14.3227 14.3227 14.3227 14.3466 14.3466 14.3466 14.3466 15.1940 15.1940 15.1940 15.1940 15.2760 15.2760 15.2760 15.2760 16.0728 16.0728 16.0728 16.0728 17.4818 17.4818 17.4818 17.4818 17.9463 17.9463 17.9463 17.9463 18.4407 18.4407 18.4407 18.4407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 7657 PWs) bands (ev): -75.9969 -75.9969 -75.9767 -75.9767 -75.9715 -75.9715 -75.9714 -75.9714 -41.6824 -41.6824 -41.6723 -41.6723 -41.6609 -41.6609 -41.6069 -41.6069 -40.0336 -40.0336 -40.0007 -40.0007 -39.9489 -39.9489 -39.9318 -39.9318 -39.8605 -39.8605 -39.8490 -39.8490 -39.8278 -39.8278 -39.8197 -39.8197 -26.4089 -26.4089 -26.2615 -26.2615 -7.6129 -7.6129 -7.3262 -7.3262 -6.3081 -6.3081 -6.1608 -6.1608 -5.8173 -5.8173 -5.7097 -5.7097 9.8948 9.8948 12.1127 12.1127 12.3784 12.3784 12.7893 12.7893 12.8753 12.8753 13.1378 13.1378 13.5597 13.5597 13.5854 13.5854 13.6735 13.6735 13.7481 13.7481 14.2030 14.2030 14.2698 14.2698 14.3226 14.3226 14.3846 14.3846 14.5787 14.5787 14.7062 14.7062 14.9676 14.9676 15.0266 15.0266 15.1822 15.1822 15.3183 15.3183 15.4647 15.4647 15.7643 15.7643 15.7910 15.7910 16.3354 16.3354 16.8452 16.8452 16.9349 16.9349 17.1620 17.1620 17.4784 17.4784 17.6212 17.6212 19.2612 19.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7672 PWs) bands (ev): -75.9984 -75.9984 -75.9755 -75.9755 -75.9722 -75.9722 -75.9715 -75.9715 -41.6838 -41.6838 -41.6721 -41.6721 -41.6643 -41.6643 -41.6033 -41.6033 -40.0371 -40.0371 -40.0024 -40.0024 -39.9489 -39.9489 -39.9328 -39.9328 -39.8583 -39.8583 -39.8469 -39.8469 -39.8265 -39.8265 -39.8185 -39.8185 -26.4189 -26.4189 -26.2515 -26.2515 -7.6266 -7.6266 -7.2963 -7.2963 -6.3160 -6.3160 -6.1692 -6.1692 -5.8159 -5.8159 -5.7093 -5.7093 9.6298 9.6298 12.2995 12.2995 12.4201 12.4201 12.4551 12.4551 12.8053 12.8053 13.1347 13.1347 13.5325 13.5325 13.5869 13.5869 13.6067 13.6067 13.7315 13.7315 14.1807 14.1807 14.5072 14.5072 14.5677 14.5677 14.6339 14.6339 14.6987 14.6987 14.7344 14.7344 15.0776 15.0776 15.0985 15.0985 15.2105 15.2105 15.4633 15.4633 15.5412 15.5412 15.5613 15.5613 15.7913 15.7913 16.3862 16.3862 16.5267 16.5267 16.8960 16.8960 17.0002 17.0002 17.4309 17.4309 17.5291 17.5291 19.1765 19.1765 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 0.7380 0.7380 0.0091 0.0091 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 ( 7668 PWs) bands (ev): -75.9942 -75.9942 -75.9802 -75.9802 -75.9716 -75.9716 -75.9711 -75.9711 -41.6800 -41.6800 -41.6727 -41.6727 -41.6518 -41.6518 -41.6164 -41.6164 -40.0276 -40.0276 -39.9928 -39.9928 -39.9560 -39.9560 -39.9262 -39.9262 -39.8675 -39.8675 -39.8490 -39.8490 -39.8342 -39.8342 -39.8209 -39.8209 -26.3834 -26.3834 -26.2871 -26.2871 -7.5779 -7.5779 -7.3919 -7.3919 -6.3230 -6.3230 -6.0913 -6.0913 -5.8662 -5.8662 -5.6874 -5.6874 10.5743 10.5743 11.9913 11.9913 12.4579 12.4579 12.8615 12.8615 13.0026 13.0026 13.1266 13.1266 13.5067 13.5067 13.6649 13.6649 13.7062 13.7062 13.7917 13.7917 13.9068 13.9068 13.9729 13.9729 14.1305 14.1305 14.1884 14.1884 14.3846 14.3846 14.5609 14.5609 14.7667 14.7667 14.9526 14.9526 15.0744 15.0744 15.1656 15.1656 15.3402 15.3402 15.6973 15.6973 15.7820 15.7820 16.4770 16.4770 17.2023 17.2023 17.2579 17.2579 17.4659 17.4659 17.6056 17.6056 17.8641 17.8641 19.5344 19.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 7650 PWs) bands (ev): -75.9909 -75.9909 -75.9829 -75.9829 -75.9713 -75.9713 -75.9710 -75.9710 -41.6789 -41.6789 -41.6728 -41.6728 -41.6443 -41.6443 -41.6238 -41.6238 -40.0254 -40.0254 -39.9822 -39.9822 -39.9663 -39.9663 -39.9221 -39.9221 -39.8712 -39.8712 -39.8453 -39.8453 -39.8413 -39.8413 -39.8211 -39.8211 -26.3629 -26.3629 -26.3076 -26.3076 -7.5503 -7.5503 -7.4343 -7.4343 -6.3366 -6.3366 -6.0166 -6.0166 -5.9287 -5.9287 -5.6719 -5.6719 11.1631 11.1631 11.7833 11.7833 12.5104 12.5104 12.7760 12.7760 12.9497 12.9497 13.2933 13.2933 13.3969 13.3969 13.5912 13.5912 13.6129 13.6129 13.7300 13.7300 13.8012 13.8012 14.0062 14.0062 14.0514 14.0514 14.1763 14.1763 14.4032 14.4032 14.5016 14.5016 14.6674 14.6674 14.9076 14.9076 14.9556 14.9556 15.0122 15.0122 15.3730 15.3730 15.6336 15.6336 15.9315 15.9315 16.4696 16.4696 17.2568 17.2568 17.3236 17.3236 17.5929 17.5929 17.7288 17.7288 18.6195 18.6195 18.8786 18.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7659 PWs) bands (ev): -75.9937 -75.9937 -75.9804 -75.9804 -75.9713 -75.9713 -75.9712 -75.9712 -41.6807 -41.6807 -41.6720 -41.6720 -41.6517 -41.6517 -41.6165 -41.6165 -40.0302 -40.0302 -39.9838 -39.9838 -39.9645 -39.9645 -39.9236 -39.9236 -39.8690 -39.8690 -39.8478 -39.8478 -39.8358 -39.8358 -39.8195 -39.8195 -26.3832 -26.3832 -26.2872 -26.2872 -7.5766 -7.5766 -7.3937 -7.3937 -6.3391 -6.3391 -6.0472 -6.0472 -5.9018 -5.9018 -5.6791 -5.6791 10.7863 10.7863 11.7704 11.7704 12.4795 12.4795 12.7657 12.7657 12.7882 12.7882 13.1948 13.1948 13.5625 13.5625 13.6435 13.6435 13.6941 13.6941 13.8453 13.8453 13.8702 13.8702 13.9813 13.9813 14.0170 14.0170 14.0994 14.0994 14.3562 14.3562 14.4342 14.4342 14.9634 14.9634 15.0368 15.0368 15.1109 15.1109 15.2639 15.2639 15.3390 15.3390 15.8612 15.8612 16.0476 16.0476 16.7357 16.7357 16.9117 16.9117 17.2520 17.2520 17.3076 17.3076 17.6699 17.6699 17.9595 17.9595 18.5902 18.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 7656 PWs) bands (ev): -75.9948 -75.9948 -75.9792 -75.9792 -75.9713 -75.9713 -75.9712 -75.9712 -41.6812 -41.6812 -41.6719 -41.6719 -41.6544 -41.6544 -41.6137 -41.6137 -40.0315 -40.0315 -39.9879 -39.9879 -39.9612 -39.9612 -39.9247 -39.9247 -39.8676 -39.8676 -39.8467 -39.8467 -39.8349 -39.8349 -39.8192 -39.8192 -26.3908 -26.3908 -26.2797 -26.2797 -7.5878 -7.5878 -7.3748 -7.3748 -6.3395 -6.3395 -6.0608 -6.0608 -5.8929 -5.8929 -5.6810 -5.6810 10.4960 10.4960 12.0168 12.0168 12.5143 12.5143 12.5609 12.5609 12.8406 12.8406 13.0808 13.0808 13.5512 13.5512 13.7022 13.7022 13.7509 13.7509 13.7885 13.7885 13.9075 13.9075 14.0251 14.0251 14.0965 14.0965 14.1337 14.1337 14.4570 14.4570 14.5892 14.5892 14.9879 14.9879 15.0373 15.0373 15.1034 15.1034 15.2454 15.2454 15.4011 15.4011 15.8519 15.8519 15.8792 15.8792 16.8691 16.8691 16.9242 16.9242 17.1722 17.1722 17.2284 17.2284 17.4686 17.4686 17.8051 17.8051 18.9201 18.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7668 PWs) bands (ev): -75.9942 -75.9942 -75.9802 -75.9802 -75.9716 -75.9716 -75.9711 -75.9711 -41.6800 -41.6800 -41.6727 -41.6727 -41.6518 -41.6518 -41.6164 -41.6164 -40.0276 -40.0276 -39.9928 -39.9928 -39.9560 -39.9560 -39.9262 -39.9262 -39.8675 -39.8675 -39.8490 -39.8490 -39.8342 -39.8342 -39.8209 -39.8209 -26.3834 -26.3834 -26.2871 -26.2871 -7.5779 -7.5779 -7.3919 -7.3919 -6.3230 -6.3230 -6.0913 -6.0913 -5.8662 -5.8662 -5.6874 -5.6874 10.5743 10.5743 11.9913 11.9913 12.4579 12.4579 12.8615 12.8615 13.0027 13.0027 13.1266 13.1266 13.5067 13.5067 13.6649 13.6649 13.7062 13.7062 13.7917 13.7917 13.9068 13.9068 13.9729 13.9729 14.1305 14.1305 14.1884 14.1884 14.3846 14.3846 14.5609 14.5609 14.7667 14.7667 14.9526 14.9526 15.0744 15.0744 15.1656 15.1656 15.3402 15.3402 15.6973 15.6973 15.7820 15.7820 16.4770 16.4770 17.2023 17.2023 17.2579 17.2579 17.4659 17.4659 17.6056 17.6056 17.8641 17.8641 19.5340 19.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 7666 PWs) bands (ev): -75.9911 -75.9911 -75.9835 -75.9835 -75.9712 -75.9712 -75.9710 -75.9710 -41.6782 -41.6782 -41.6736 -41.6736 -41.6445 -41.6445 -41.6238 -41.6238 -40.0213 -40.0213 -39.9958 -39.9958 -39.9521 -39.9521 -39.9273 -39.9273 -39.8683 -39.8683 -39.8540 -39.8540 -39.8334 -39.8334 -39.8230 -39.8230 -26.3630 -26.3630 -26.3075 -26.3075 -7.5470 -7.5470 -7.4375 -7.4375 -6.3004 -6.3004 -6.1193 -6.1193 -5.8376 -5.8376 -5.6973 -5.6973 10.9987 10.9987 11.7282 11.7282 12.6974 12.6974 12.9585 12.9585 13.2138 13.2138 13.2649 13.2649 13.4411 13.4411 13.5362 13.5362 13.6326 13.6326 13.8500 13.8500 13.8940 13.8940 13.9397 13.9397 14.0243 14.0243 14.0891 14.0891 14.2570 14.2570 14.3071 14.3071 14.6699 14.6699 14.7292 14.7292 15.0815 15.0815 15.1450 15.1450 15.2774 15.2774 15.4755 15.4755 15.8993 15.8993 16.3484 16.3484 17.2074 17.2074 17.6731 17.6731 17.7423 17.7423 17.7707 17.7707 17.9536 17.9536 19.3320 19.3320 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 0.5343 0.5343 0.0000 0.0000 0.0000 0.0000 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 ( 7642 PWs) bands (ev): -75.9869 -75.9869 -75.9869 -75.9869 -75.9708 -75.9708 -75.9708 -75.9708 -41.6775 -41.6775 -41.6736 -41.6736 -41.6355 -41.6355 -41.6326 -41.6326 -40.0207 -40.0207 -39.9901 -39.9901 -39.9585 -39.9585 -39.9238 -39.9238 -39.8710 -39.8710 -39.8509 -39.8509 -39.8376 -39.8376 -39.8226 -39.8226 -26.3353 -26.3353 -26.3352 -26.3352 -7.5215 -7.5215 -7.4701 -7.4701 -6.3180 -6.3180 -6.0708 -6.0708 -5.8779 -5.8779 -5.6810 -5.6810 11.4839 11.4839 11.5020 11.5020 12.7819 12.7819 12.8003 12.8003 13.2787 13.2787 13.2867 13.2867 13.4348 13.4348 13.4355 13.4355 13.5925 13.5925 13.6110 13.6110 13.8651 13.8651 13.8665 13.8665 14.1374 14.1374 14.1684 14.1684 14.3179 14.3179 14.3582 14.3582 14.6179 14.6179 14.6495 14.6495 14.9582 14.9582 15.0313 15.0313 15.4047 15.4047 15.4205 15.4205 16.0973 16.0973 16.1017 16.1017 17.4672 17.4672 17.4819 17.4819 17.7418 17.7418 17.7528 17.7528 18.8024 18.8024 18.8083 18.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 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 ( 7650 PWs) bands (ev): -75.9909 -75.9909 -75.9829 -75.9829 -75.9713 -75.9713 -75.9710 -75.9710 -41.6789 -41.6789 -41.6728 -41.6728 -41.6443 -41.6443 -41.6238 -41.6238 -40.0254 -40.0254 -39.9822 -39.9822 -39.9663 -39.9663 -39.9221 -39.9221 -39.8712 -39.8712 -39.8453 -39.8453 -39.8413 -39.8413 -39.8211 -39.8211 -26.3629 -26.3629 -26.3076 -26.3076 -7.5503 -7.5503 -7.4343 -7.4343 -6.3366 -6.3366 -6.0166 -6.0166 -5.9287 -5.9287 -5.6719 -5.6719 11.1631 11.1631 11.7833 11.7833 12.5104 12.5104 12.7760 12.7760 12.9497 12.9497 13.2933 13.2933 13.3969 13.3969 13.5912 13.5912 13.6129 13.6129 13.7300 13.7300 13.8012 13.8012 14.0062 14.0062 14.0514 14.0514 14.1763 14.1763 14.4032 14.4032 14.5016 14.5016 14.6674 14.6674 14.9076 14.9076 14.9556 14.9556 15.0122 15.0122 15.3730 15.3730 15.6336 15.6336 15.9315 15.9315 16.4696 16.4696 17.2568 17.2568 17.3236 17.3236 17.5929 17.5929 17.7288 17.7288 18.6195 18.6195 18.8786 18.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7636 PWs) bands (ev): -75.9906 -75.9906 -75.9829 -75.9829 -75.9710 -75.9710 -75.9708 -75.9708 -41.6788 -41.6788 -41.6727 -41.6727 -41.6443 -41.6443 -41.6237 -41.6237 -40.0253 -40.0253 -39.9823 -39.9823 -39.9662 -39.9662 -39.9221 -39.9221 -39.8712 -39.8712 -39.8451 -39.8451 -39.8413 -39.8413 -39.8211 -39.8211 -26.3629 -26.3629 -26.3076 -26.3076 -7.5504 -7.5504 -7.4342 -7.4342 -6.3368 -6.3368 -6.0158 -6.0158 -5.9295 -5.9295 -5.6718 -5.6718 11.1300 11.1300 11.8990 11.8990 12.4391 12.4391 12.7910 12.7910 12.8765 12.8765 13.1923 13.1923 13.5512 13.5512 13.5889 13.5889 13.6223 13.6223 13.7000 13.7000 13.8685 13.8685 13.9444 13.9444 13.9840 13.9840 14.2292 14.2292 14.4133 14.4133 14.6487 14.6487 14.7198 14.7198 14.7870 14.7870 14.9270 14.9270 14.9871 14.9871 15.3751 15.3751 15.5836 15.5836 15.8581 15.8581 16.6631 16.6631 17.0795 17.0795 17.4987 17.4987 17.6801 17.6801 17.6910 17.6910 18.6179 18.6179 18.7035 18.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 ( 7650 PWs) bands (ev): -75.9909 -75.9909 -75.9829 -75.9829 -75.9713 -75.9713 -75.9710 -75.9710 -41.6789 -41.6789 -41.6728 -41.6728 -41.6443 -41.6443 -41.6238 -41.6238 -40.0254 -40.0254 -39.9822 -39.9822 -39.9663 -39.9663 -39.9221 -39.9221 -39.8712 -39.8712 -39.8453 -39.8453 -39.8413 -39.8413 -39.8211 -39.8211 -26.3629 -26.3629 -26.3076 -26.3076 -7.5503 -7.5503 -7.4343 -7.4343 -6.3366 -6.3366 -6.0166 -6.0166 -5.9287 -5.9287 -5.6719 -5.6719 11.1631 11.1631 11.7833 11.7833 12.5104 12.5104 12.7760 12.7760 12.9497 12.9497 13.2933 13.2933 13.3969 13.3969 13.5912 13.5912 13.6129 13.6129 13.7300 13.7300 13.8012 13.8012 14.0062 14.0062 14.0514 14.0514 14.1763 14.1763 14.4032 14.4032 14.5016 14.5016 14.6674 14.6674 14.9076 14.9076 14.9556 14.9556 15.0122 15.0122 15.3730 15.3730 15.6336 15.6336 15.9315 15.9315 16.4696 16.4696 17.2568 17.2568 17.3236 17.3236 17.5929 17.5929 17.7288 17.7288 18.6195 18.6195 18.8786 18.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.4774 ev ! total energy = -1291.20488266 Ry Harris-Foulkes estimate = -1291.20488266 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -740.78883384 Ry hartree contribution = 416.65048391 Ry xc contribution = -151.79148170 Ry ewald contribution = -815.27460778 Ry smearing contrib. (-TS) = -0.00044324 Ry convergence has been achieved in 12 iterations Writing output data file YCo2.save init_run : 4.41s CPU 4.53s WALL ( 1 calls) electrons : 142.25s CPU 144.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.31s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 122.14s CPU 124.19s WALL ( 12 calls) sum_band : 19.14s CPU 19.34s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.06s WALL ( 13 calls) newd : 0.93s CPU 0.94s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.38s WALL ( 800 calls) cegterg : 116.90s CPU 117.98s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.06s WALL ( 384 calls) addusdens : 0.26s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 82.65s CPU 83.52s WALL ( 1335 calls) s_psi : 3.52s CPU 3.49s WALL ( 1335 calls) g_psi : 0.12s CPU 0.16s WALL ( 919 calls) cdiaghg : 20.16s CPU 20.42s WALL ( 1303 calls) cegterg:over : 4.39s CPU 4.42s WALL ( 919 calls) cegterg:upda : 3.52s CPU 3.53s WALL ( 919 calls) cegterg:last : 1.63s CPU 1.64s WALL ( 384 calls) cdiaghg:chol : 1.22s CPU 1.24s WALL ( 1303 calls) cdiaghg:inve : 0.86s CPU 0.87s WALL ( 1303 calls) cdiaghg:para : 1.56s CPU 1.59s WALL ( 2606 calls) Called by h_psi: h_psi:vloc : 71.75s CPU 72.49s WALL ( 1335 calls) h_psi:vnl : 10.67s CPU 10.79s WALL ( 1335 calls) add_vuspsi : 5.82s CPU 5.89s WALL ( 1335 calls) General routines calbec : 6.78s CPU 6.85s WALL ( 1719 calls) fft : 0.06s CPU 0.08s WALL ( 243 calls) fftw : 81.96s CPU 82.79s WALL ( 492864 calls) Parallel routines fft_scatter : 25.77s CPU 26.39s WALL ( 493107 calls) PWSCF : 2m31.88s CPU 2m38.82s WALL This run was terminated on: 17: 9:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=