Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:37: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 11 3 5371 1349 208 Max 28 12 5 5410 1391 227 Sum 1957 793 235 387657 98899 15527 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 2350.3260 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 7.897165 celldm(2)= 1.000000 celldm(3)= 5.510409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.510409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.181475 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0604916), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0604916), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0604916), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0604916), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0604916), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0604916), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0604916), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0604916), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0604916), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0604916), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 387657 G-vectors FFT dimensions: ( 54, 54, 300) Smooth grid: 98899 G-vectors FFT dimensions: ( 36, 36, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 372, 152) NL pseudopotentials 0.82 Mb ( 186, 288) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5383) G-vector shells 0.02 Mb ( 2705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 372, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.34 Mb ( 288, 2, 152) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 125.99441, renormalised to 126.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.5 total cpu time spent up to now is 33.1 secs total energy = -1053.61791354 Ry Harris-Foulkes estimate = -1054.05122158 Ry estimated scf accuracy < 0.59382360 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.8 total cpu time spent up to now is 50.9 secs total energy = -1052.79633444 Ry Harris-Foulkes estimate = -1054.33576869 Ry estimated scf accuracy < 7.75406670 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 6.0 total cpu time spent up to now is 74.0 secs total energy = -1051.40497688 Ry Harris-Foulkes estimate = -1055.47515048 Ry estimated scf accuracy < 84.41000775 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.4 total cpu time spent up to now is 92.8 secs total energy = -1053.65963677 Ry Harris-Foulkes estimate = -1054.11995258 Ry estimated scf accuracy < 3.04420451 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 3.7 total cpu time spent up to now is 109.1 secs total energy = -1053.89274389 Ry Harris-Foulkes estimate = -1053.90261860 Ry estimated scf accuracy < 0.03121397 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 3.6 total cpu time spent up to now is 124.6 secs total energy = -1053.89545743 Ry Harris-Foulkes estimate = -1053.90072720 Ry estimated scf accuracy < 0.01729023 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 136.8 secs total energy = -1053.89769529 Ry Harris-Foulkes estimate = -1053.89814611 Ry estimated scf accuracy < 0.00147720 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 2.9 total cpu time spent up to now is 151.6 secs total energy = -1053.89790518 Ry Harris-Foulkes estimate = -1053.89801445 Ry estimated scf accuracy < 0.00044237 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 163.4 secs total energy = -1053.89795572 Ry Harris-Foulkes estimate = -1053.89796131 Ry estimated scf accuracy < 0.00004186 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 1.3 total cpu time spent up to now is 174.4 secs total energy = -1053.89795851 Ry Harris-Foulkes estimate = -1053.89795886 Ry estimated scf accuracy < 0.00000368 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 186.5 secs total energy = -1053.89795882 Ry Harris-Foulkes estimate = -1053.89795883 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 202.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12411 PWs) bands (ev): -16.1429 -16.1429 -16.1429 -16.1429 -16.1256 -16.1256 -16.1255 -16.1255 -16.0019 -16.0019 -16.0019 -16.0019 -15.9892 -15.9892 -15.9892 -15.9892 -15.3361 -15.3361 -15.3274 -15.3274 -15.2783 -15.2783 -15.2771 -15.2771 -13.1745 -13.1745 -13.1745 -13.1745 -13.1492 -13.1492 -13.1491 -13.1491 -13.1453 -13.1453 -13.1451 -13.1451 -13.0310 -13.0310 -13.0310 -13.0310 -13.0104 -13.0104 -13.0104 -13.0104 -13.0096 -13.0096 -13.0096 -13.0096 -12.4158 -12.4158 -12.4112 -12.4112 -12.4087 -12.4087 -12.2366 -12.2366 -12.2240 -12.2240 -12.2154 -12.2154 -5.9401 -5.9401 -5.7488 -5.7488 -5.5694 -5.5694 -5.3911 -5.3911 -4.4751 -4.4751 -4.2854 -4.2854 -3.5188 -3.5188 -1.3475 -1.3475 -1.3244 -1.3244 -0.3102 -0.3102 -0.2377 -0.2377 0.5481 0.5481 5.3923 5.3923 5.6557 5.6557 5.7162 5.7162 6.0240 6.0240 6.1464 6.1464 6.2547 6.2547 6.4456 6.4456 6.5374 6.5374 6.5798 6.5798 6.6968 6.6968 6.7638 6.7638 6.7796 6.7796 6.9392 6.9392 7.0505 7.0505 7.2086 7.2086 7.2346 7.2346 7.2422 7.2422 7.5591 7.5591 8.0223 8.0223 8.2745 8.2745 8.2936 8.2936 9.2303 9.2303 9.2411 9.2411 9.5231 9.5231 9.7338 9.7338 9.7413 9.7413 9.9797 9.9797 10.1029 10.1029 10.5338 10.5338 10.5423 10.5423 10.8917 10.8917 11.2727 11.2727 11.4181 11.4181 11.4993 11.4993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12472 PWs) bands (ev): -16.1429 -16.1429 -16.1429 -16.1429 -16.1256 -16.1256 -16.1255 -16.1255 -16.0019 -16.0019 -16.0019 -16.0019 -15.9892 -15.9892 -15.9892 -15.9892 -15.3361 -15.3361 -15.3274 -15.3274 -15.2783 -15.2783 -15.2771 -15.2771 -13.1745 -13.1745 -13.1745 -13.1745 -13.1492 -13.1492 -13.1491 -13.1491 -13.1453 -13.1453 -13.1452 -13.1452 -13.0310 -13.0310 -13.0310 -13.0310 -13.0104 -13.0104 -13.0104 -13.0104 -13.0096 -13.0096 -13.0096 -13.0096 -12.4158 -12.4158 -12.4112 -12.4112 -12.4087 -12.4087 -12.2366 -12.2366 -12.2240 -12.2240 -12.2154 -12.2154 -5.9380 -5.9380 -5.7614 -5.7614 -5.5372 -5.5372 -5.4169 -5.4169 -4.4318 -4.4318 -4.3312 -4.3312 -3.5098 -3.5098 -1.4796 -1.4796 -1.1445 -1.1445 -0.4950 -0.4950 -0.0885 -0.0885 0.5331 0.5331 5.4333 5.4333 5.5408 5.5408 5.8273 5.8273 5.9715 5.9715 6.1470 6.1470 6.2663 6.2663 6.4456 6.4456 6.5517 6.5517 6.5828 6.5828 6.6966 6.6966 6.7660 6.7660 6.7774 6.7774 6.9209 6.9209 7.0332 7.0332 7.2102 7.2102 7.2332 7.2332 7.2616 7.2616 7.5773 7.5773 7.9998 7.9998 8.1933 8.1933 8.3938 8.3938 9.1396 9.1396 9.3516 9.3516 9.5285 9.5285 9.6507 9.6507 9.7445 9.7445 9.9772 9.9772 10.1769 10.1769 10.4214 10.4214 10.6939 10.6939 10.8457 10.8457 11.2584 11.2584 11.2914 11.2914 11.6289 11.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 12421 PWs) bands (ev): -16.1417 -16.1417 -16.1417 -16.1417 -16.1264 -16.1264 -16.1249 -16.1249 -16.0007 -16.0007 -16.0007 -16.0007 -15.9896 -15.9896 -15.9891 -15.9891 -15.3356 -15.3356 -15.3256 -15.3256 -15.2780 -15.2780 -15.2746 -15.2746 -13.1738 -13.1738 -13.1718 -13.1718 -13.1517 -13.1517 -13.1515 -13.1515 -13.1439 -13.1439 -13.1425 -13.1425 -13.0295 -13.0295 -13.0288 -13.0288 -13.0127 -13.0127 -13.0127 -13.0127 -13.0081 -13.0081 -13.0078 -13.0078 -12.4232 -12.4232 -12.4078 -12.4078 -12.3842 -12.3842 -12.2511 -12.2511 -12.2336 -12.2336 -12.2116 -12.2116 -5.7077 -5.7077 -5.5190 -5.5190 -5.3494 -5.3494 -5.1819 -5.1819 -4.3206 -4.3206 -4.1688 -4.1688 -3.2951 -3.2951 -1.3981 -1.3981 -1.3602 -1.3602 -0.5939 -0.5939 -0.5321 -0.5321 0.2403 0.2403 4.5808 4.5808 4.8246 4.8246 5.1229 5.1229 5.2634 5.2634 5.4599 5.4599 5.5330 5.5330 5.7318 5.7318 5.9444 5.9444 6.1025 6.1025 6.2092 6.2092 6.2843 6.2843 6.6346 6.6346 6.8938 6.8938 7.0279 7.0279 7.1034 7.1034 7.2082 7.2082 7.3628 7.3628 7.6139 7.6139 7.8142 7.8142 8.1696 8.1696 8.7136 8.7136 8.9626 8.9626 9.2210 9.2210 9.4482 9.4482 9.6281 9.6281 10.3662 10.3662 10.4594 10.4594 10.6161 10.6161 10.8486 10.8486 11.2702 11.2702 11.4139 11.4139 11.4552 11.4552 11.7822 11.7822 11.8835 11.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9693 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12418 PWs) bands (ev): -16.1417 -16.1417 -16.1417 -16.1417 -16.1264 -16.1264 -16.1249 -16.1249 -16.0007 -16.0007 -16.0007 -16.0007 -15.9896 -15.9896 -15.9891 -15.9891 -15.3356 -15.3356 -15.3256 -15.3256 -15.2780 -15.2780 -15.2746 -15.2746 -13.1738 -13.1738 -13.1718 -13.1718 -13.1517 -13.1517 -13.1515 -13.1515 -13.1439 -13.1439 -13.1425 -13.1425 -13.0295 -13.0295 -13.0288 -13.0288 -13.0127 -13.0127 -13.0127 -13.0127 -13.0081 -13.0081 -13.0078 -13.0078 -12.4232 -12.4232 -12.4078 -12.4078 -12.3842 -12.3842 -12.2511 -12.2511 -12.2336 -12.2336 -12.2116 -12.2116 -5.7058 -5.7058 -5.5305 -5.5305 -5.3203 -5.3203 -5.2047 -5.2047 -4.2852 -4.2852 -4.2042 -4.2042 -3.2902 -3.2902 -1.4770 -1.4770 -1.2616 -1.2616 -0.6716 -0.6716 -0.4745 -0.4745 0.2392 0.2392 4.5831 4.5831 4.8182 4.8182 5.1285 5.1285 5.2681 5.2681 5.4552 5.4552 5.5213 5.5213 5.7472 5.7472 5.9370 5.9370 6.1237 6.1237 6.1914 6.1914 6.2968 6.2968 6.5740 6.5740 6.9576 6.9576 7.0664 7.0664 7.1351 7.1351 7.1889 7.1889 7.2517 7.2517 7.6673 7.6673 7.8236 7.8236 8.1323 8.1323 8.7771 8.7771 8.9156 8.9156 9.2205 9.2205 9.4628 9.4628 9.6082 9.6082 10.3181 10.3181 10.5308 10.5308 10.6261 10.6261 10.8527 10.8527 11.2581 11.2581 11.3238 11.3238 11.5238 11.5238 11.7358 11.7358 11.9398 11.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2292 0.2292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12403 PWs) bands (ev): -16.1397 -16.1397 -16.1397 -16.1397 -16.1265 -16.1265 -16.1250 -16.1250 -15.9986 -15.9986 -15.9986 -15.9986 -15.9898 -15.9898 -15.9893 -15.9893 -15.3362 -15.3362 -15.3195 -15.3195 -15.2791 -15.2791 -15.2689 -15.2689 -13.1745 -13.1745 -13.1714 -13.1714 -13.1537 -13.1537 -13.1531 -13.1531 -13.1389 -13.1389 -13.1384 -13.1384 -13.0305 -13.0305 -13.0293 -13.0293 -13.0143 -13.0143 -13.0143 -13.0143 -13.0030 -13.0030 -13.0030 -13.0030 -12.4223 -12.4223 -12.3894 -12.3894 -12.3555 -12.3555 -12.2799 -12.2799 -12.2570 -12.2570 -12.2068 -12.2068 -5.0802 -5.0802 -4.8998 -4.8998 -4.7722 -4.7722 -4.6591 -4.6591 -4.0215 -4.0215 -3.9626 -3.9626 -2.6814 -2.6814 -1.7780 -1.7780 -1.6869 -1.6869 -1.3476 -1.3476 -1.2884 -1.2884 -0.3330 -0.3330 3.4093 3.4093 3.6416 3.6416 4.0931 4.0931 4.4592 4.4592 4.7837 4.7837 4.9230 4.9230 5.2471 5.2471 5.3630 5.3630 5.4394 5.4394 5.5847 5.5847 5.6232 5.6232 5.8829 5.8829 6.0800 6.0800 6.4761 6.4761 6.6191 6.6191 6.9023 6.9023 7.0012 7.0012 7.3248 7.3248 7.4135 7.4135 7.7420 7.7420 8.5203 8.5203 8.8801 8.8801 9.4393 9.4393 10.1004 10.1004 10.1618 10.1618 10.5438 10.5438 10.7065 10.7065 10.8916 10.8916 11.1653 11.1653 11.5237 11.5237 11.6777 11.6777 12.0567 12.0567 12.1990 12.1990 12.4259 12.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12392 PWs) bands (ev): -16.1397 -16.1397 -16.1397 -16.1397 -16.1265 -16.1265 -16.1250 -16.1250 -15.9986 -15.9986 -15.9986 -15.9986 -15.9898 -15.9898 -15.9893 -15.9893 -15.3362 -15.3362 -15.3195 -15.3195 -15.2791 -15.2791 -15.2689 -15.2689 -13.1745 -13.1745 -13.1714 -13.1714 -13.1537 -13.1537 -13.1531 -13.1531 -13.1389 -13.1389 -13.1384 -13.1384 -13.0305 -13.0305 -13.0293 -13.0293 -13.0143 -13.0143 -13.0143 -13.0143 -13.0030 -13.0030 -13.0030 -13.0030 -12.4223 -12.4223 -12.3894 -12.3894 -12.3555 -12.3555 -12.2799 -12.2799 -12.2570 -12.2570 -12.2068 -12.2068 -5.0794 -5.0794 -4.9061 -4.9061 -4.7573 -4.7573 -4.6695 -4.6695 -4.0157 -4.0157 -3.9674 -3.9674 -2.6819 -2.6819 -1.7724 -1.7724 -1.6907 -1.6907 -1.3599 -1.3599 -1.2774 -1.2774 -0.3332 -0.3332 3.4419 3.4419 3.5704 3.5704 4.2154 4.2154 4.4071 4.4071 4.7176 4.7176 4.9045 4.9045 5.2198 5.2198 5.4140 5.4140 5.4633 5.4633 5.5428 5.5428 5.7210 5.7210 5.9182 5.9182 6.1117 6.1117 6.2542 6.2542 6.7027 6.7027 6.8815 6.8815 7.0780 7.0780 7.2478 7.2478 7.4249 7.4249 7.7917 7.7917 8.5886 8.5886 8.7413 8.7413 9.5187 9.5187 10.0044 10.0044 10.2239 10.2239 10.5297 10.5297 10.7100 10.7100 10.9045 10.9045 11.2515 11.2515 11.5204 11.5204 11.5985 11.5985 12.0038 12.0038 12.2042 12.2042 12.4157 12.4157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8048 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12330 PWs) bands (ev): -16.1387 -16.1387 -16.1387 -16.1387 -16.1257 -16.1257 -16.1257 -16.1257 -15.9978 -15.9978 -15.9978 -15.9978 -15.9894 -15.9894 -15.9894 -15.9894 -15.3367 -15.3367 -15.3156 -15.3156 -15.2801 -15.2801 -15.2663 -15.2663 -13.1749 -13.1749 -13.1748 -13.1748 -13.1531 -13.1531 -13.1530 -13.1530 -13.1359 -13.1359 -13.1358 -13.1358 -13.0321 -13.0321 -13.0321 -13.0321 -13.0140 -13.0140 -13.0140 -13.0140 -12.9997 -12.9997 -12.9997 -12.9997 -12.4195 -12.4195 -12.3742 -12.3742 -12.3419 -12.3419 -12.3025 -12.3025 -12.2663 -12.2663 -12.2062 -12.2062 -4.5289 -4.5289 -4.3850 -4.3850 -4.2806 -4.2806 -4.2658 -4.2658 -4.0116 -4.0116 -4.0102 -4.0102 -2.2717 -2.2717 -2.1561 -2.1561 -2.1037 -2.1037 -1.7609 -1.7609 -1.7004 -1.7004 -0.8070 -0.8070 2.9840 2.9840 3.2320 3.2320 3.7517 3.7517 4.3637 4.3637 4.4374 4.4374 4.6066 4.6066 4.9593 4.9593 5.1079 5.1079 5.1220 5.1220 5.2904 5.2904 5.4070 5.4070 5.4553 5.4553 5.9427 5.9427 6.1068 6.1068 6.5382 6.5382 6.7419 6.7419 6.7655 6.7655 7.1097 7.1097 7.3811 7.3811 7.4721 7.4721 8.2551 8.2551 9.1505 9.1505 9.2884 9.2884 10.1409 10.1409 10.2187 10.2187 10.5057 10.5057 10.7033 10.7033 10.9330 10.9330 10.9635 10.9635 11.3714 11.3714 11.8555 11.8555 12.2219 12.2219 12.2546 12.2546 12.3367 12.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12326 PWs) bands (ev): -16.1388 -16.1388 -16.1387 -16.1387 -16.1257 -16.1257 -16.1257 -16.1257 -15.9978 -15.9978 -15.9978 -15.9978 -15.9894 -15.9894 -15.9894 -15.9894 -15.3367 -15.3367 -15.3156 -15.3156 -15.2801 -15.2801 -15.2663 -15.2663 -13.1749 -13.1749 -13.1748 -13.1748 -13.1531 -13.1531 -13.1530 -13.1530 -13.1359 -13.1359 -13.1358 -13.1358 -13.0321 -13.0321 -13.0321 -13.0321 -13.0140 -13.0140 -13.0140 -13.0140 -12.9997 -12.9997 -12.9997 -12.9997 -12.4195 -12.4195 -12.3742 -12.3742 -12.3419 -12.3419 -12.3025 -12.3025 -12.2663 -12.2663 -12.2062 -12.2062 -4.5290 -4.5290 -4.3850 -4.3850 -4.2808 -4.2808 -4.2657 -4.2657 -4.0115 -4.0115 -4.0102 -4.0102 -2.2592 -2.2592 -2.1966 -2.1966 -2.0671 -2.0671 -1.7856 -1.7856 -1.6840 -1.6840 -0.8071 -0.8071 3.0275 3.0275 3.1442 3.1442 3.9056 3.9056 4.2055 4.2055 4.4492 4.4492 4.5746 4.5746 4.9530 4.9530 5.1137 5.1137 5.1538 5.1538 5.2956 5.2956 5.4199 5.4199 5.6134 5.6134 5.7820 5.7820 6.2883 6.2883 6.3823 6.3823 6.6002 6.6002 6.8171 6.8171 7.0656 7.0656 7.4479 7.4479 7.5637 7.5637 8.3508 8.3508 8.9038 8.9038 9.3752 9.3752 10.0693 10.0693 10.2752 10.2752 10.4247 10.4247 10.7517 10.7517 11.0040 11.0040 11.1566 11.1566 11.4379 11.4379 11.7654 11.7654 11.8872 11.8872 12.2220 12.2220 12.3169 12.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12411 PWs) bands (ev): -16.1412 -16.1412 -16.1390 -16.1390 -16.1267 -16.1267 -16.1249 -16.1249 -15.9994 -15.9994 -15.9986 -15.9986 -15.9899 -15.9899 -15.9893 -15.9893 -15.3364 -15.3364 -15.3204 -15.3204 -15.2805 -15.2805 -15.2689 -15.2689 -13.1746 -13.1746 -13.1687 -13.1687 -13.1544 -13.1544 -13.1529 -13.1529 -13.1412 -13.1412 -13.1398 -13.1398 -13.0293 -13.0293 -13.0271 -13.0271 -13.0145 -13.0145 -13.0142 -13.0142 -13.0055 -13.0055 -13.0051 -13.0051 -12.4236 -12.4236 -12.3947 -12.3947 -12.3627 -12.3627 -12.2692 -12.2692 -12.2514 -12.2514 -12.2095 -12.2095 -5.2733 -5.2733 -5.0902 -5.0902 -4.9464 -4.9464 -4.8088 -4.8088 -4.0869 -4.0869 -3.9969 -3.9969 -2.8662 -2.8662 -1.5808 -1.5808 -1.5590 -1.5590 -1.1257 -1.1257 -1.1159 -1.1159 -0.1849 -0.1849 3.8712 3.8712 4.0977 4.0977 4.3856 4.3856 4.4860 4.4860 4.7182 4.7182 4.7516 4.7516 5.0979 5.0979 5.2580 5.2580 5.4502 5.4502 5.7229 5.7229 5.8494 5.8494 6.0592 6.0592 6.4209 6.4209 6.5886 6.5886 6.8472 6.8472 7.0926 7.0926 7.2407 7.2407 7.4483 7.4483 7.6263 7.6263 7.8333 7.8333 8.4292 8.4292 9.3128 9.3128 9.5106 9.5106 9.7231 9.7231 9.9825 9.9825 10.4489 10.4489 10.6398 10.6398 11.0315 11.0315 11.2808 11.2808 11.6689 11.6689 11.8157 11.8157 12.0307 12.0307 12.1563 12.1563 12.4803 12.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12422 PWs) bands (ev): -16.1412 -16.1412 -16.1390 -16.1390 -16.1267 -16.1267 -16.1249 -16.1249 -15.9994 -15.9994 -15.9986 -15.9986 -15.9899 -15.9899 -15.9893 -15.9893 -15.3364 -15.3364 -15.3204 -15.3204 -15.2805 -15.2805 -15.2689 -15.2689 -13.1746 -13.1746 -13.1687 -13.1687 -13.1544 -13.1544 -13.1529 -13.1529 -13.1412 -13.1412 -13.1398 -13.1398 -13.0293 -13.0293 -13.0271 -13.0271 -13.0145 -13.0145 -13.0142 -13.0142 -13.0055 -13.0055 -13.0051 -13.0051 -12.4236 -12.4236 -12.3947 -12.3947 -12.3627 -12.3627 -12.2692 -12.2692 -12.2514 -12.2514 -12.2095 -12.2095 -5.2720 -5.2720 -5.0997 -5.0997 -4.9224 -4.9224 -4.8270 -4.8270 -4.0640 -4.0640 -4.0182 -4.0182 -2.8649 -2.8649 -1.6161 -1.6161 -1.5176 -1.5176 -1.1587 -1.1587 -1.0894 -1.0894 -0.1849 -0.1849 3.8659 3.8659 4.1145 4.1145 4.3635 4.3635 4.4944 4.4944 4.6811 4.6811 4.8207 4.8207 5.0538 5.0538 5.2450 5.2450 5.4673 5.4673 5.7097 5.7097 5.8926 5.8926 6.0908 6.0908 6.3442 6.3442 6.5924 6.5924 6.8552 6.8552 7.1525 7.1525 7.2331 7.2331 7.3732 7.3732 7.6565 7.6565 7.8293 7.8293 8.4467 8.4467 9.3390 9.3390 9.5040 9.5040 9.7173 9.7173 9.9150 9.9150 10.5051 10.5051 10.6771 10.6771 10.9060 10.9060 11.3971 11.3971 11.6752 11.6752 11.8136 11.8136 11.9899 11.9899 12.1795 12.1795 12.4092 12.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 12346 PWs) bands (ev): -16.1405 -16.1405 -16.1364 -16.1364 -16.1268 -16.1268 -16.1252 -16.1252 -15.9981 -15.9981 -15.9967 -15.9967 -15.9900 -15.9900 -15.9895 -15.9895 -15.3379 -15.3379 -15.3122 -15.3122 -15.2854 -15.2854 -15.2631 -15.2631 -13.1754 -13.1754 -13.1686 -13.1686 -13.1557 -13.1557 -13.1531 -13.1531 -13.1376 -13.1376 -13.1373 -13.1373 -13.0298 -13.0298 -13.0276 -13.0276 -13.0159 -13.0159 -13.0148 -13.0148 -13.0020 -13.0020 -13.0018 -13.0018 -12.4204 -12.4204 -12.3747 -12.3747 -12.3465 -12.3465 -12.2911 -12.2911 -12.2661 -12.2661 -12.2121 -12.2121 -4.5976 -4.5976 -4.4347 -4.4347 -4.3495 -4.3495 -4.3102 -4.3102 -3.9049 -3.9049 -3.8919 -3.8919 -2.1820 -2.1820 -2.0769 -2.0769 -2.0422 -2.0422 -1.8165 -1.8165 -1.7873 -1.7873 -0.7935 -0.7935 3.2721 3.2721 3.3685 3.3685 3.9722 3.9722 4.0710 4.0710 4.2900 4.2900 4.3716 4.3716 4.5237 4.5237 4.6442 4.6442 4.8103 4.8103 5.2761 5.2761 5.4749 5.4749 5.5923 5.5923 5.8277 5.8277 6.1556 6.1556 6.4246 6.4246 6.7638 6.7638 7.0166 7.0166 7.1475 7.1475 7.4804 7.4804 7.6854 7.6854 8.1272 8.1272 9.3492 9.3492 9.5467 9.5467 9.9816 9.9816 10.2371 10.2371 10.5545 10.5545 10.8987 10.8987 11.2799 11.2799 11.4636 11.4636 11.7961 11.7961 12.0439 12.0439 12.2703 12.2703 12.4773 12.4773 12.8392 12.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0605 ( 12356 PWs) bands (ev): -16.1405 -16.1405 -16.1364 -16.1364 -16.1268 -16.1268 -16.1252 -16.1252 -15.9981 -15.9981 -15.9967 -15.9967 -15.9900 -15.9900 -15.9895 -15.9895 -15.3379 -15.3379 -15.3122 -15.3122 -15.2854 -15.2854 -15.2631 -15.2631 -13.1754 -13.1754 -13.1686 -13.1686 -13.1557 -13.1557 -13.1531 -13.1531 -13.1376 -13.1376 -13.1373 -13.1373 -13.0298 -13.0298 -13.0276 -13.0276 -13.0159 -13.0159 -13.0148 -13.0148 -13.0020 -13.0020 -13.0018 -13.0018 -12.4204 -12.4204 -12.3747 -12.3747 -12.3465 -12.3465 -12.2911 -12.2911 -12.2661 -12.2661 -12.2121 -12.2121 -4.5975 -4.5975 -4.4363 -4.4363 -4.3443 -4.3443 -4.3140 -4.3140 -3.9049 -3.9049 -3.8919 -3.8919 -2.1820 -2.1820 -2.0744 -2.0744 -2.0455 -2.0455 -1.8126 -1.8126 -1.7906 -1.7906 -0.7935 -0.7935 3.2254 3.2254 3.4621 3.4621 3.8801 3.8801 4.0593 4.0593 4.2447 4.2447 4.4341 4.4341 4.5063 4.5063 4.7639 4.7639 4.8761 4.8761 5.1854 5.1854 5.3967 5.3967 5.5817 5.5817 5.7651 5.7651 6.2095 6.2095 6.6073 6.6073 6.7285 6.7285 6.9553 6.9553 7.1926 7.1926 7.3601 7.3601 7.7182 7.7182 8.1289 8.1289 9.2997 9.2997 9.6709 9.6709 9.9440 9.9440 10.2329 10.2329 10.6258 10.6258 10.8760 10.8760 11.0597 11.0597 11.5405 11.5405 11.7983 11.7983 12.1326 12.1326 12.3540 12.3540 12.5210 12.5210 12.7526 12.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12378 PWs) bands (ev): -16.1407 -16.1407 -16.1345 -16.1345 -16.1275 -16.1275 -16.1252 -16.1252 -15.9976 -15.9976 -15.9954 -15.9954 -15.9906 -15.9906 -15.9898 -15.9898 -15.3391 -15.3391 -15.3030 -15.3030 -15.2944 -15.2944 -15.2595 -15.2595 -13.1732 -13.1732 -13.1660 -13.1660 -13.1566 -13.1566 -13.1557 -13.1557 -13.1379 -13.1379 -13.1372 -13.1372 -13.0243 -13.0243 -13.0236 -13.0236 -13.0198 -13.0198 -13.0182 -13.0182 -13.0026 -13.0026 -13.0023 -13.0023 -12.4194 -12.4194 -12.3645 -12.3645 -12.3476 -12.3476 -12.2911 -12.2911 -12.2679 -12.2679 -12.2203 -12.2203 -4.2457 -4.2457 -4.2106 -4.2106 -4.0820 -4.0820 -4.0597 -4.0597 -3.8256 -3.8256 -3.8178 -3.8178 -2.3071 -2.3071 -2.2687 -2.2687 -2.1289 -2.1289 -2.1259 -2.1259 -1.4761 -1.4761 -1.4362 -1.4362 3.2660 3.2660 3.4121 3.4121 3.6908 3.6908 4.0242 4.0242 4.0334 4.0334 4.0421 4.0421 4.2384 4.2384 4.2436 4.2436 4.5540 4.5540 5.0506 5.0506 5.3146 5.3146 5.3385 5.3385 5.7202 5.7202 5.8240 5.8240 6.1540 6.1540 6.9059 6.9059 7.0565 7.0565 7.1861 7.1861 7.3526 7.3526 7.5588 7.5588 7.8002 7.8002 9.6641 9.6641 9.7105 9.7105 9.7350 9.7350 10.4337 10.4337 10.8799 10.8799 10.9532 10.9532 11.6869 11.6869 12.0037 12.0037 12.0910 12.0910 12.3671 12.3671 12.3914 12.3914 12.4872 12.4872 13.0731 13.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0605 ( 12321 PWs) bands (ev): -16.1407 -16.1407 -16.1345 -16.1345 -16.1275 -16.1275 -16.1252 -16.1252 -15.9976 -15.9976 -15.9954 -15.9954 -15.9906 -15.9906 -15.9898 -15.9898 -15.3391 -15.3391 -15.3030 -15.3030 -15.2944 -15.2944 -15.2595 -15.2595 -13.1732 -13.1732 -13.1660 -13.1660 -13.1566 -13.1566 -13.1557 -13.1557 -13.1379 -13.1379 -13.1372 -13.1372 -13.0243 -13.0243 -13.0236 -13.0236 -13.0198 -13.0198 -13.0182 -13.0182 -13.0026 -13.0026 -13.0023 -13.0023 -12.4194 -12.4194 -12.3645 -12.3645 -12.3476 -12.3476 -12.2911 -12.2911 -12.2679 -12.2679 -12.2203 -12.2203 -4.2457 -4.2457 -4.2106 -4.2106 -4.0820 -4.0820 -4.0597 -4.0597 -3.8256 -3.8256 -3.8178 -3.8178 -2.3071 -2.3071 -2.2687 -2.2687 -2.1289 -2.1289 -2.1259 -2.1259 -1.4761 -1.4761 -1.4362 -1.4362 3.2685 3.2685 3.4172 3.4172 3.7049 3.7049 3.9489 3.9489 3.9744 3.9744 4.0129 4.0129 4.3274 4.3274 4.3528 4.3528 4.6677 4.6677 4.9660 4.9660 5.1218 5.1218 5.1572 5.1572 5.9601 5.9601 6.0366 6.0366 6.3071 6.3071 6.7008 6.7008 6.8263 6.8263 6.8950 6.8950 7.5886 7.5886 7.6868 7.6868 7.9447 7.9447 9.5649 9.5649 9.5997 9.5997 9.6529 9.6529 10.5854 10.5854 11.0118 11.0118 11.1224 11.1224 11.5752 11.5752 11.8055 11.8055 11.8144 11.8144 12.5199 12.5199 12.5709 12.5709 12.5870 12.5870 13.0313 13.0313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0605 ( 12418 PWs) bands (ev): -16.1417 -16.1417 -16.1417 -16.1417 -16.1264 -16.1264 -16.1249 -16.1249 -16.0007 -16.0007 -16.0007 -16.0007 -15.9896 -15.9896 -15.9891 -15.9891 -15.3356 -15.3356 -15.3256 -15.3256 -15.2780 -15.2780 -15.2746 -15.2746 -13.1738 -13.1738 -13.1718 -13.1718 -13.1517 -13.1517 -13.1515 -13.1515 -13.1439 -13.1439 -13.1425 -13.1425 -13.0295 -13.0295 -13.0288 -13.0288 -13.0127 -13.0127 -13.0127 -13.0127 -13.0081 -13.0081 -13.0078 -13.0078 -12.4232 -12.4232 -12.4078 -12.4078 -12.3842 -12.3842 -12.2511 -12.2511 -12.2336 -12.2336 -12.2116 -12.2116 -5.7058 -5.7058 -5.5308 -5.5308 -5.3191 -5.3191 -5.2058 -5.2058 -4.2812 -4.2812 -4.2083 -4.2083 -3.2896 -3.2896 -1.4922 -1.4922 -1.2341 -1.2341 -0.7072 -0.7072 -0.4497 -0.4497 0.2374 0.2374 4.5779 4.5779 4.8514 4.8514 5.0535 5.0535 5.2987 5.2987 5.4827 5.4827 5.5273 5.5273 5.7767 5.7767 5.8821 5.8821 6.1185 6.1185 6.1972 6.1972 6.3048 6.3048 6.5805 6.5805 6.9345 6.9345 6.9963 6.9963 7.1088 7.1088 7.2555 7.2555 7.4041 7.4041 7.5312 7.5312 7.8499 7.8499 8.1565 8.1565 8.6835 8.6835 8.9525 8.9525 9.3230 9.3230 9.4047 9.4047 9.6116 9.6116 10.2793 10.2793 10.5694 10.5694 10.6038 10.6038 10.8732 10.8732 11.2344 11.2344 11.3443 11.3443 11.5039 11.5039 11.7630 11.7630 11.9286 11.9286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0605 ( 12392 PWs) bands (ev): -16.1397 -16.1397 -16.1397 -16.1397 -16.1265 -16.1265 -16.1250 -16.1250 -15.9986 -15.9986 -15.9986 -15.9986 -15.9898 -15.9898 -15.9893 -15.9893 -15.3362 -15.3362 -15.3195 -15.3195 -15.2791 -15.2791 -15.2689 -15.2689 -13.1745 -13.1745 -13.1714 -13.1714 -13.1537 -13.1537 -13.1531 -13.1531 -13.1389 -13.1389 -13.1384 -13.1384 -13.0305 -13.0305 -13.0293 -13.0293 -13.0143 -13.0143 -13.0143 -13.0143 -13.0030 -13.0030 -13.0030 -13.0030 -12.4223 -12.4223 -12.3894 -12.3894 -12.3555 -12.3555 -12.2799 -12.2799 -12.2570 -12.2570 -12.2068 -12.2068 -5.0791 -5.0791 -4.9087 -4.9087 -4.7478 -4.7478 -4.6776 -4.6776 -3.9999 -3.9999 -3.9825 -3.9825 -2.6814 -2.6814 -1.7558 -1.7558 -1.7145 -1.7145 -1.3267 -1.3267 -1.3037 -1.3037 -0.3332 -0.3332 3.4066 3.4066 3.6578 3.6578 4.0413 4.0413 4.5151 4.5151 4.8383 4.8383 4.9063 4.9063 5.1513 5.1513 5.3612 5.3612 5.4624 5.4624 5.5781 5.5781 5.6734 5.6734 5.7676 5.7676 6.2231 6.2231 6.3848 6.3848 6.7514 6.7514 6.8724 6.8724 6.9726 6.9726 7.2155 7.2155 7.5292 7.5292 7.6780 7.6780 8.5070 8.5070 9.0339 9.0339 9.2545 9.2545 10.1171 10.1171 10.3763 10.3763 10.4824 10.4824 10.6370 10.6370 10.8665 10.8665 11.0869 11.0869 11.4887 11.4887 11.7653 11.7653 12.0636 12.0636 12.2733 12.2733 12.4705 12.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0605 ( 12356 PWs) bands (ev): -16.1405 -16.1405 -16.1364 -16.1364 -16.1268 -16.1268 -16.1252 -16.1252 -15.9981 -15.9981 -15.9967 -15.9967 -15.9900 -15.9900 -15.9895 -15.9895 -15.3379 -15.3379 -15.3122 -15.3122 -15.2854 -15.2854 -15.2631 -15.2631 -13.1754 -13.1754 -13.1686 -13.1686 -13.1557 -13.1557 -13.1531 -13.1531 -13.1376 -13.1376 -13.1373 -13.1373 -13.0298 -13.0298 -13.0276 -13.0276 -13.0159 -13.0159 -13.0148 -13.0148 -13.0020 -13.0020 -13.0018 -13.0018 -12.4204 -12.4204 -12.3747 -12.3747 -12.3465 -12.3465 -12.2911 -12.2911 -12.2661 -12.2661 -12.2121 -12.2121 -4.5974 -4.5974 -4.4377 -4.4377 -4.3357 -4.3357 -4.3215 -4.3215 -3.9014 -3.9014 -3.8952 -3.8952 -2.1801 -2.1801 -2.0878 -2.0878 -2.0318 -2.0318 -1.8217 -1.8217 -1.7837 -1.7837 -0.7935 -0.7935 3.2452 3.2452 3.4115 3.4115 3.9488 3.9488 4.1023 4.1023 4.2101 4.2101 4.3606 4.3606 4.5083 4.5083 4.7241 4.7241 4.9223 4.9223 5.2263 5.2263 5.3828 5.3828 5.5050 5.5050 5.9263 5.9263 6.2131 6.2131 6.4792 6.4792 6.6221 6.6221 7.0615 7.0615 7.1719 7.1719 7.4484 7.4484 7.7291 7.7291 8.0887 8.0887 9.2398 9.2398 9.7706 9.7706 9.9645 9.9645 10.1866 10.1866 10.5295 10.5295 10.8446 10.8446 11.1741 11.1741 11.6065 11.6065 11.8157 11.8157 12.1211 12.1211 12.2519 12.2519 12.4287 12.4287 12.7930 12.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.7606 ev ! total energy = -1053.89795885 Ry Harris-Foulkes estimate = -1053.89795885 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -429.40876025 Ry hartree contribution = 280.12487037 Ry xc contribution = -232.05218678 Ry ewald contribution = -672.56174950 Ry smearing contrib. (-TS) = -0.00013268 Ry convergence has been achieved in 12 iterations Writing output data file BiSe.save init_run : 5.71s CPU 5.93s WALL ( 1 calls) electrons : 191.75s CPU 194.95s WALL ( 1 calls) Called by init_run: wfcinit : 5.17s CPU 5.26s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 165.73s CPU 167.43s WALL ( 13 calls) sum_band : 24.02s CPU 24.81s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.23s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.19s CPU 0.21s WALL ( 13 calls) newd : 1.54s CPU 2.24s WALL ( 13 calls) mix_rho : 0.16s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 459 calls) cegterg : 162.81s CPU 164.32s WALL ( 221 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.83s WALL ( 221 calls) addusdens : 1.06s CPU 1.62s WALL ( 13 calls) Called by *egterg: h_psi : 99.23s CPU 100.62s WALL ( 929 calls) s_psi : 7.66s CPU 7.62s WALL ( 929 calls) g_psi : 0.09s CPU 0.11s WALL ( 691 calls) cdiaghg : 43.84s CPU 44.02s WALL ( 895 calls) cegterg:over : 6.68s CPU 6.68s WALL ( 691 calls) cegterg:upda : 4.11s CPU 4.13s WALL ( 691 calls) cegterg:last : 1.90s CPU 1.90s WALL ( 221 calls) cdiaghg:chol : 1.60s CPU 1.66s WALL ( 895 calls) cdiaghg:inve : 1.28s CPU 1.32s WALL ( 895 calls) cdiaghg:para : 2.84s CPU 2.84s WALL ( 1790 calls) Called by h_psi: h_psi:vloc : 87.22s CPU 88.55s WALL ( 929 calls) h_psi:vnl : 11.84s CPU 11.89s WALL ( 929 calls) add_vuspsi : 5.76s CPU 5.78s WALL ( 929 calls) General routines calbec : 8.49s CPU 8.54s WALL ( 1150 calls) fft : 0.71s CPU 0.72s WALL ( 397 calls) ffts : 0.06s CPU 0.06s WALL ( 104 calls) fftw : 99.84s CPU 101.38s WALL ( 400336 calls) interpolate : 0.24s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 75.79s CPU 76.70s WALL ( 400837 calls) PWSCF : 3m28.16s CPU 3m34.66s WALL This run was terminated on: 2:40:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=