Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:45: 8 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 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 56 56 15 2400 2400 342 Max 57 57 16 2408 2408 345 Sum 4093 4093 1123 173079 173079 24693 bravais-lattice index = 14 lattice parameter (alat) = 13.6296 a.u. unit-cell volume = 1790.3463 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 150.00 number of Kohn-Sham states= 180 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)= 13.629628 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 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 173079 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 626, 180) NL pseudopotentials 1.51 Mb ( 313, 316) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2405) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.88 Mb ( 626, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.74 Mb ( 316, 2, 180) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 149.99766, renormalised to 150.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 65.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 1.1 total cpu time spent up to now is 41.1 secs total energy = -1852.62112774 Ry Harris-Foulkes estimate = -1853.44301443 Ry estimated scf accuracy < 1.24011001 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.1 total cpu time spent up to now is 59.4 secs total energy = -1850.99240915 Ry Harris-Foulkes estimate = -1853.70685973 Ry estimated scf accuracy < 17.16879619 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.7 total cpu time spent up to now is 77.2 secs total energy = -1852.45894560 Ry Harris-Foulkes estimate = -1853.81095212 Ry estimated scf accuracy < 13.90922591 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 92.6 secs total energy = -1852.88046111 Ry Harris-Foulkes estimate = -1852.96324865 Ry estimated scf accuracy < 0.38183267 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 107.5 secs total energy = -1852.90581248 Ry Harris-Foulkes estimate = -1852.97494636 Ry estimated scf accuracy < 0.51490290 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.0 secs total energy = -1852.92847301 Ry Harris-Foulkes estimate = -1852.93162697 Ry estimated scf accuracy < 0.01995148 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 4.1 total cpu time spent up to now is 137.7 secs total energy = -1852.92335685 Ry Harris-Foulkes estimate = -1852.93732337 Ry estimated scf accuracy < 0.19156670 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 151.7 secs total energy = -1852.93026086 Ry Harris-Foulkes estimate = -1852.93036939 Ry estimated scf accuracy < 0.00075984 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 2.7 total cpu time spent up to now is 166.5 secs total energy = -1852.93032019 Ry Harris-Foulkes estimate = -1852.93033651 Ry estimated scf accuracy < 0.00008545 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 1.5 total cpu time spent up to now is 180.1 secs total energy = -1852.93032622 Ry Harris-Foulkes estimate = -1852.93032806 Ry estimated scf accuracy < 0.00000887 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 194.7 secs total energy = -1852.93032716 Ry Harris-Foulkes estimate = -1852.93032743 Ry estimated scf accuracy < 0.00000091 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 210.2 secs total energy = -1852.93032730 Ry Harris-Foulkes estimate = -1852.93032736 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 1.2 total cpu time spent up to now is 223.6 secs total energy = -1852.93032733 Ry Harris-Foulkes estimate = -1852.93032733 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-12, avg # of iterations = 2.0 total cpu time spent up to now is 238.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21595 PWs) bands (ev): -82.8703 -82.8703 -82.8698 -82.8698 -82.5466 -82.5466 -82.5453 -82.5453 -82.5453 -82.5453 -82.5453 -82.5453 -48.5724 -48.5724 -48.5723 -48.5723 -48.2338 -48.2338 -48.2338 -48.2338 -48.2337 -48.2337 -48.2331 -48.2331 -46.8414 -46.8414 -46.8414 -46.8414 -46.8413 -46.8413 -46.8413 -46.8413 -46.5737 -46.5737 -46.5736 -46.5736 -46.5727 -46.5727 -46.5727 -46.5727 -46.4047 -46.4047 -46.4036 -46.4036 -46.4021 -46.4021 -46.4021 -46.4021 -5.4531 -5.4531 -4.1188 -4.1188 -4.0344 -4.0344 -4.0294 -4.0294 -4.0294 -4.0294 -3.7355 -3.7355 -3.7303 -3.7303 -3.7303 -3.7303 2.6302 2.6302 3.2677 3.2677 3.2677 3.2677 3.2749 3.2749 3.3792 3.3792 3.9500 3.9500 3.9500 3.9500 5.3268 5.3268 5.3944 5.3944 5.3944 5.3944 5.6645 5.6645 5.6645 5.6645 5.7275 5.7275 5.9902 5.9902 5.9902 5.9902 6.3279 6.3279 6.3974 6.3974 6.3974 6.3974 6.9275 6.9275 7.1099 7.1099 7.1099 7.1099 7.3218 7.3218 7.3218 7.3218 7.3413 7.3413 7.3874 7.3874 7.3874 7.3874 7.7343 7.7343 7.7343 7.7343 7.7732 7.7732 7.9289 7.9289 7.9289 7.9289 7.9561 7.9561 7.9561 7.9561 8.0036 8.0036 8.0736 8.0736 8.0736 8.0736 8.1630 8.1630 8.3411 8.3411 8.3411 8.3411 8.3417 8.3417 8.4576 8.4576 8.5782 8.5782 8.5782 8.5782 10.0202 10.0202 10.2973 10.2973 10.2973 10.2973 10.3519 10.3519 10.4640 10.4640 10.4640 10.4640 10.7838 10.7838 10.8758 10.8758 10.8758 10.8758 10.9662 10.9662 10.9662 10.9662 12.7414 12.7414 12.7679 12.7679 12.7679 12.7679 13.4374 13.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 21638 PWs) bands (ev): -82.8706 -82.8706 -82.8701 -82.8701 -82.5462 -82.5462 -82.5458 -82.5458 -82.5457 -82.5457 -82.5457 -82.5457 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2338 -48.2338 -48.2331 -48.2331 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5737 -46.5737 -46.5736 -46.5736 -46.5729 -46.5729 -46.5728 -46.5728 -46.4046 -46.4046 -46.4036 -46.4036 -46.4025 -46.4025 -46.4021 -46.4021 -5.2903 -5.2903 -4.3191 -4.3191 -4.0530 -4.0530 -3.9976 -3.9976 -3.9941 -3.9941 -3.7943 -3.7943 -3.7833 -3.7833 -3.7805 -3.7805 2.9375 2.9375 3.4790 3.4790 3.4853 3.4853 3.5246 3.5246 3.7305 3.7305 4.1377 4.1377 4.1392 4.1392 5.2329 5.2329 5.3453 5.3453 5.3778 5.3778 5.4247 5.4247 5.5335 5.5335 5.5773 5.5773 5.9331 5.9331 5.9522 5.9522 6.2243 6.2243 6.2555 6.2555 6.2737 6.2737 6.3980 6.3980 6.4906 6.4906 6.5985 6.5985 7.0896 7.0896 7.1275 7.1275 7.2991 7.2991 7.6600 7.6600 7.6774 7.6774 7.7894 7.7894 7.8592 7.8592 7.8594 7.8594 7.9290 7.9290 7.9535 7.9535 8.0212 8.0212 8.0323 8.0323 8.0676 8.0676 8.2206 8.2206 8.2571 8.2571 8.3244 8.3244 8.3508 8.3508 8.4260 8.4260 8.4544 8.4544 8.4835 8.4835 8.5871 8.5871 8.6097 8.6097 9.4418 9.4418 9.8402 9.8402 9.9518 9.9518 10.0487 10.0487 10.0979 10.0979 10.1700 10.1700 10.2009 10.2009 10.6075 10.6075 10.6578 10.6578 10.8908 10.8908 11.0250 11.0250 13.2371 13.2371 13.3183 13.3183 13.3265 13.3265 14.2160 14.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 21668 PWs) bands (ev): -82.8706 -82.8706 -82.8704 -82.8704 -82.5463 -82.5463 -82.5461 -82.5461 -82.5460 -82.5460 -82.5460 -82.5460 -48.5725 -48.5725 -48.5725 -48.5725 -48.2341 -48.2341 -48.2339 -48.2339 -48.2337 -48.2337 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.5737 -46.5737 -46.5733 -46.5733 -46.5733 -46.5733 -46.5728 -46.5728 -46.4045 -46.4045 -46.4032 -46.4032 -46.4031 -46.4031 -46.4022 -46.4022 -4.8882 -4.8882 -4.8106 -4.8106 -3.9712 -3.9712 -3.9241 -3.9241 -3.9192 -3.9192 -3.9015 -3.9015 -3.8717 -3.8717 -3.8701 -3.8701 3.4901 3.4901 3.5070 3.5070 3.7883 3.7883 3.7993 3.7993 4.3536 4.3536 4.3559 4.3559 4.4065 4.4065 5.0281 5.0281 5.1655 5.1655 5.1964 5.1964 5.4441 5.4441 5.4510 5.4510 5.4613 5.4613 5.5661 5.5661 5.6874 5.6874 5.6950 5.6950 6.0948 6.0948 6.1385 6.1385 6.1895 6.1895 6.2451 6.2451 6.3088 6.3088 6.9451 6.9451 6.9965 6.9965 7.5114 7.5114 7.5677 7.5677 7.6326 7.6326 7.6542 7.6542 7.9049 7.9049 7.9206 7.9206 7.9990 7.9990 8.0337 8.0337 8.0906 8.0906 8.1296 8.1296 8.1309 8.1309 8.3144 8.3144 8.3862 8.3862 8.4312 8.4312 8.4807 8.4807 8.4848 8.4848 8.5275 8.5275 8.8058 8.8058 8.8632 8.8632 8.8915 8.8915 9.0423 9.0423 9.3119 9.3119 9.3753 9.3753 9.4465 9.4465 9.7704 9.7704 9.8072 9.8072 9.8946 9.8946 10.3242 10.3242 10.4257 10.4257 10.9607 10.9607 11.1088 11.1088 14.0001 14.0001 14.2113 14.2113 14.3437 14.3437 14.3596 14.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9982 0.9982 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 21638 PWs) bands (ev): -82.8706 -82.8706 -82.8701 -82.8701 -82.5462 -82.5462 -82.5458 -82.5458 -82.5457 -82.5457 -82.5457 -82.5457 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2338 -48.2338 -48.2331 -48.2331 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5737 -46.5737 -46.5736 -46.5736 -46.5729 -46.5729 -46.5728 -46.5728 -46.4046 -46.4046 -46.4036 -46.4036 -46.4025 -46.4025 -46.4021 -46.4021 -5.2903 -5.2903 -4.3191 -4.3191 -4.0530 -4.0530 -3.9976 -3.9976 -3.9941 -3.9941 -3.7943 -3.7943 -3.7833 -3.7833 -3.7805 -3.7805 2.9375 2.9375 3.4790 3.4790 3.4853 3.4853 3.5246 3.5246 3.7305 3.7305 4.1377 4.1377 4.1392 4.1392 5.2329 5.2329 5.3453 5.3453 5.3778 5.3778 5.4247 5.4247 5.5335 5.5335 5.5773 5.5773 5.9331 5.9331 5.9522 5.9522 6.2243 6.2243 6.2555 6.2555 6.2737 6.2737 6.3980 6.3980 6.4906 6.4906 6.5985 6.5985 7.0896 7.0896 7.1275 7.1275 7.2991 7.2991 7.6600 7.6600 7.6774 7.6774 7.7894 7.7894 7.8592 7.8592 7.8594 7.8594 7.9290 7.9290 7.9535 7.9535 8.0212 8.0212 8.0323 8.0323 8.0676 8.0676 8.2206 8.2206 8.2571 8.2571 8.3244 8.3244 8.3508 8.3508 8.4260 8.4260 8.4544 8.4544 8.4835 8.4835 8.5871 8.5871 8.6097 8.6097 9.4418 9.4418 9.8402 9.8402 9.9518 9.9518 10.0487 10.0487 10.0979 10.0979 10.1700 10.1700 10.2009 10.2009 10.6075 10.6075 10.6578 10.6578 10.8908 10.8908 11.0250 11.0250 13.2371 13.2371 13.3183 13.3183 13.3265 13.3265 14.2159 14.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 21659 PWs) bands (ev): -82.8705 -82.8705 -82.8704 -82.8704 -82.5462 -82.5462 -82.5461 -82.5461 -82.5458 -82.5458 -82.5458 -82.5458 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2340 -48.2340 -48.2338 -48.2338 -48.2331 -48.2331 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5737 -46.5737 -46.5736 -46.5736 -46.5729 -46.5729 -46.5729 -46.5729 -46.4046 -46.4046 -46.4037 -46.4037 -46.4024 -46.4024 -46.4023 -46.4023 -5.2372 -5.2372 -4.1551 -4.1551 -4.0941 -4.0941 -4.0769 -4.0769 -4.0745 -4.0745 -4.0273 -4.0273 -3.7006 -3.7006 -3.6978 -3.6978 3.0572 3.0572 3.6226 3.6226 3.6283 3.6283 3.6543 3.6543 3.6664 3.6664 4.1932 4.1932 4.2569 4.2569 5.1964 5.1964 5.2530 5.2530 5.3334 5.3334 5.3551 5.3551 5.5720 5.5720 5.5965 5.5965 5.9139 5.9139 5.9326 5.9326 6.1201 6.1201 6.1382 6.1382 6.1834 6.1834 6.3458 6.3458 6.3539 6.3539 6.8153 6.8153 6.8235 6.8235 7.2819 7.2819 7.3395 7.3395 7.4303 7.4303 7.7025 7.7025 7.7195 7.7195 7.7198 7.7198 7.8531 7.8531 7.9293 7.9293 7.9792 7.9792 8.0362 8.0362 8.0776 8.0776 8.1025 8.1025 8.1568 8.1568 8.2724 8.2724 8.3329 8.3329 8.4003 8.4003 8.4066 8.4066 8.4395 8.4395 8.5139 8.5139 8.6033 8.6033 8.8159 8.8159 9.2136 9.2136 9.6403 9.6403 9.7193 9.7193 9.9275 9.9275 10.0393 10.0393 10.1318 10.1318 10.3694 10.3694 10.4880 10.4880 10.7784 10.7784 10.7904 10.7904 10.8136 10.8136 13.2331 13.2331 13.7867 13.7867 13.7918 13.7918 14.7723 14.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 21628 PWs) bands (ev): -82.8705 -82.8705 -82.8701 -82.8701 -82.5461 -82.5461 -82.5460 -82.5460 -82.5457 -82.5457 -82.5456 -82.5456 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2336 -48.2336 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5736 -46.5736 -46.5734 -46.5734 -46.5731 -46.5731 -46.5728 -46.5728 -46.4043 -46.4043 -46.4035 -46.4035 -46.4028 -46.4028 -46.4023 -46.4023 -4.8953 -4.8953 -4.5576 -4.5576 -4.2721 -4.2721 -4.1016 -4.1016 -4.0536 -4.0536 -3.8498 -3.8498 -3.7417 -3.7417 -3.7356 -3.7356 3.5588 3.5588 3.7948 3.7948 3.9238 3.9238 3.9887 3.9887 4.3282 4.3282 4.4869 4.4869 4.5264 4.5264 4.7778 4.7778 5.0541 5.0541 5.1465 5.1465 5.3365 5.3365 5.3875 5.3875 5.4134 5.4134 5.5332 5.5332 5.5699 5.5699 5.7340 5.7340 6.1182 6.1182 6.1800 6.1800 6.2168 6.2168 6.2817 6.2817 6.6205 6.6205 6.7404 6.7404 6.8432 6.8432 7.1780 7.1780 7.6271 7.6271 7.6721 7.6721 7.7217 7.7217 7.7485 7.7485 7.8759 7.8759 7.9377 7.9377 8.0380 8.0380 8.0646 8.0646 8.1536 8.1536 8.1661 8.1661 8.2164 8.2164 8.2413 8.2413 8.4265 8.4265 8.4560 8.4560 8.4872 8.4872 8.5108 8.5108 8.6269 8.6269 8.8029 8.8029 8.8670 8.8670 9.0636 9.0636 9.3450 9.3450 9.4039 9.4039 9.4989 9.4989 9.7435 9.7435 9.8074 9.8074 10.1118 10.1118 10.2096 10.2096 10.4079 10.4079 10.4649 10.4649 10.9806 10.9806 14.3683 14.3683 14.5682 14.5682 14.7969 14.7969 14.8263 14.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 21645 PWs) bands (ev): -82.8705 -82.8705 -82.8703 -82.8703 -82.5464 -82.5464 -82.5460 -82.5460 -82.5457 -82.5457 -82.5457 -82.5457 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2336 -48.2336 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5737 -46.5737 -46.5735 -46.5735 -46.5730 -46.5730 -46.5728 -46.5728 -46.4044 -46.4044 -46.4034 -46.4034 -46.4028 -46.4028 -46.4022 -46.4022 -5.0366 -5.0366 -4.3983 -4.3983 -4.3746 -4.3746 -3.9746 -3.9746 -3.9336 -3.9336 -3.8688 -3.8688 -3.8586 -3.8586 -3.7131 -3.7131 3.3449 3.3449 3.7097 3.7097 3.7304 3.7304 3.9848 3.9848 4.1260 4.1260 4.3674 4.3674 4.4113 4.4113 4.8521 4.8521 5.1068 5.1068 5.3244 5.3244 5.3553 5.3553 5.4003 5.4003 5.4936 5.4936 5.5472 5.5472 5.6370 5.6370 6.1097 6.1097 6.1799 6.1799 6.1992 6.1992 6.2261 6.2261 6.2961 6.2961 6.5373 6.5373 6.8796 6.8796 6.9364 6.9364 7.0313 7.0313 7.6804 7.6804 7.7377 7.7377 7.7601 7.7601 7.7941 7.7941 7.8650 7.8650 7.9273 7.9273 7.9795 7.9795 8.0955 8.0955 8.1333 8.1333 8.1534 8.1534 8.2225 8.2225 8.2701 8.2701 8.3712 8.3712 8.4281 8.4281 8.4647 8.4647 8.6284 8.6284 8.6793 8.6793 8.7682 8.7682 8.8076 8.8076 9.0087 9.0087 9.3608 9.3608 9.5645 9.5645 9.7300 9.7300 9.8069 9.8069 9.8648 9.8648 10.0910 10.0910 10.2548 10.2548 10.4496 10.4496 10.5484 10.5484 10.9855 10.9855 13.8719 13.8719 14.2052 14.2052 14.3062 14.3062 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0920 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21668 PWs) bands (ev): -82.8706 -82.8706 -82.8704 -82.8704 -82.5463 -82.5463 -82.5461 -82.5461 -82.5460 -82.5460 -82.5460 -82.5460 -48.5725 -48.5725 -48.5725 -48.5725 -48.2340 -48.2340 -48.2339 -48.2339 -48.2338 -48.2338 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.5737 -46.5737 -46.5733 -46.5733 -46.5733 -46.5733 -46.5728 -46.5728 -46.4045 -46.4045 -46.4032 -46.4032 -46.4031 -46.4031 -46.4022 -46.4022 -4.8882 -4.8882 -4.8106 -4.8106 -3.9712 -3.9712 -3.9241 -3.9241 -3.9192 -3.9192 -3.9015 -3.9015 -3.8717 -3.8717 -3.8701 -3.8701 3.4901 3.4901 3.5070 3.5070 3.7883 3.7883 3.7993 3.7993 4.3536 4.3536 4.3559 4.3559 4.4065 4.4065 5.0281 5.0281 5.1655 5.1655 5.1964 5.1964 5.4441 5.4441 5.4510 5.4510 5.4613 5.4613 5.5661 5.5661 5.6874 5.6874 5.6950 5.6950 6.0948 6.0948 6.1385 6.1385 6.1895 6.1895 6.2451 6.2451 6.3088 6.3088 6.9451 6.9451 6.9965 6.9965 7.5115 7.5115 7.5677 7.5677 7.6326 7.6326 7.6542 7.6542 7.9049 7.9049 7.9207 7.9207 7.9990 7.9990 8.0337 8.0337 8.0906 8.0906 8.1296 8.1296 8.1309 8.1309 8.3144 8.3144 8.3862 8.3862 8.4312 8.4312 8.4807 8.4807 8.4848 8.4848 8.5275 8.5275 8.8058 8.8058 8.8632 8.8632 8.8915 8.8915 9.0423 9.0423 9.3119 9.3119 9.3753 9.3753 9.4465 9.4465 9.7704 9.7704 9.8072 9.8072 9.8946 9.8946 10.3242 10.3242 10.4257 10.4257 10.9607 10.9607 11.1088 11.1088 14.0001 14.0001 14.2113 14.2113 14.3437 14.3437 14.3596 14.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9982 0.9982 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 21628 PWs) bands (ev): -82.8705 -82.8705 -82.8701 -82.8701 -82.5461 -82.5461 -82.5460 -82.5460 -82.5457 -82.5457 -82.5456 -82.5456 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2336 -48.2336 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5736 -46.5736 -46.5734 -46.5734 -46.5731 -46.5731 -46.5728 -46.5728 -46.4043 -46.4043 -46.4035 -46.4035 -46.4028 -46.4028 -46.4023 -46.4023 -4.8953 -4.8953 -4.5576 -4.5576 -4.2721 -4.2721 -4.1016 -4.1016 -4.0536 -4.0536 -3.8498 -3.8498 -3.7417 -3.7417 -3.7356 -3.7356 3.5588 3.5588 3.7948 3.7948 3.9238 3.9238 3.9887 3.9887 4.3282 4.3282 4.4869 4.4869 4.5264 4.5264 4.7778 4.7778 5.0541 5.0541 5.1465 5.1465 5.3365 5.3365 5.3875 5.3875 5.4134 5.4134 5.5332 5.5332 5.5699 5.5699 5.7341 5.7341 6.1182 6.1182 6.1800 6.1800 6.2168 6.2168 6.2817 6.2817 6.6205 6.6205 6.7404 6.7404 6.8432 6.8432 7.1780 7.1780 7.6271 7.6271 7.6721 7.6721 7.7217 7.7217 7.7485 7.7485 7.8759 7.8759 7.9377 7.9377 8.0380 8.0380 8.0646 8.0646 8.1536 8.1536 8.1661 8.1661 8.2164 8.2164 8.2413 8.2413 8.4265 8.4265 8.4560 8.4560 8.4872 8.4872 8.5108 8.5108 8.6269 8.6269 8.8029 8.8029 8.8670 8.8670 9.0636 9.0636 9.3450 9.3450 9.4039 9.4039 9.4989 9.4989 9.7435 9.7435 9.8074 9.8074 10.1118 10.1118 10.2096 10.2096 10.4079 10.4079 10.4649 10.4649 10.9806 10.9806 14.3683 14.3683 14.5682 14.5682 14.7969 14.7969 14.8263 14.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21604 PWs) bands (ev): -82.8702 -82.8702 -82.8702 -82.8702 -82.5461 -82.5461 -82.5461 -82.5461 -82.5454 -82.5454 -82.5454 -82.5454 -48.5724 -48.5724 -48.5724 -48.5724 -48.2340 -48.2340 -48.2340 -48.2340 -48.2333 -48.2333 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5734 -46.5734 -46.5734 -46.5734 -46.5730 -46.5730 -46.5730 -46.5730 -46.4039 -46.4039 -46.4039 -46.4039 -46.4025 -46.4025 -46.4025 -46.4025 -4.6718 -4.6718 -4.6718 -4.6718 -4.1719 -4.1719 -4.1719 -4.1719 -4.1162 -4.1162 -4.1162 -4.1162 -3.6697 -3.6697 -3.6697 -3.6697 3.8453 3.8453 3.8453 3.8453 4.2255 4.2255 4.2255 4.2255 4.3049 4.3049 4.3049 4.3049 4.8944 4.8944 4.8944 4.8944 5.0744 5.0744 5.0744 5.0744 5.2160 5.2160 5.2160 5.2160 5.4058 5.4058 5.4058 5.4058 5.4821 5.4821 5.4821 5.4821 6.1002 6.1002 6.1002 6.1002 6.2554 6.2554 6.2554 6.2554 6.3280 6.3280 6.3280 6.3280 7.3778 7.3778 7.3778 7.3778 7.6120 7.6120 7.6120 7.6120 7.7111 7.7111 7.7111 7.7111 7.7824 7.7824 7.7824 7.7824 7.9816 7.9816 7.9816 7.9816 8.1346 8.1346 8.1346 8.1346 8.1985 8.1985 8.1985 8.1985 8.3849 8.3849 8.3849 8.3849 8.4414 8.4414 8.4414 8.4414 8.7684 8.7684 8.7684 8.7684 9.0467 9.0467 9.0467 9.0467 9.1661 9.1661 9.1661 9.1661 9.5763 9.5763 9.5763 9.5763 9.8073 9.8073 9.8073 9.8073 10.6000 10.6000 10.6000 10.6000 10.6637 10.6637 10.6637 10.6637 14.9648 14.9648 14.9648 14.9648 15.2398 15.2398 15.2398 15.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 21628 PWs) bands (ev): -82.8705 -82.8705 -82.8701 -82.8701 -82.5461 -82.5461 -82.5460 -82.5460 -82.5457 -82.5457 -82.5456 -82.5456 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2336 -48.2336 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5736 -46.5736 -46.5734 -46.5734 -46.5731 -46.5731 -46.5728 -46.5728 -46.4043 -46.4043 -46.4035 -46.4035 -46.4028 -46.4028 -46.4023 -46.4023 -4.8953 -4.8953 -4.5576 -4.5576 -4.2721 -4.2721 -4.1016 -4.1016 -4.0536 -4.0536 -3.8498 -3.8498 -3.7417 -3.7417 -3.7356 -3.7356 3.5588 3.5588 3.7948 3.7948 3.9238 3.9238 3.9887 3.9887 4.3282 4.3282 4.4869 4.4869 4.5264 4.5264 4.7778 4.7778 5.0541 5.0541 5.1465 5.1465 5.3365 5.3365 5.3875 5.3875 5.4134 5.4134 5.5332 5.5332 5.5699 5.5699 5.7340 5.7340 6.1182 6.1182 6.1800 6.1800 6.2168 6.2168 6.2817 6.2817 6.6205 6.6205 6.7404 6.7404 6.8432 6.8432 7.1780 7.1780 7.6271 7.6271 7.6721 7.6721 7.7217 7.7217 7.7485 7.7485 7.8759 7.8759 7.9377 7.9377 8.0380 8.0380 8.0646 8.0646 8.1536 8.1536 8.1661 8.1661 8.2164 8.2164 8.2413 8.2413 8.4265 8.4265 8.4560 8.4560 8.4872 8.4872 8.5108 8.5108 8.6269 8.6269 8.8029 8.8029 8.8670 8.8670 9.0636 9.0636 9.3450 9.3450 9.4039 9.4039 9.4989 9.4989 9.7435 9.7435 9.8074 9.8074 10.1118 10.1118 10.2096 10.2096 10.4079 10.4079 10.4649 10.4649 10.9806 10.9806 14.3683 14.3683 14.5682 14.5682 14.7969 14.7969 14.8263 14.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 21645 PWs) bands (ev): -82.8705 -82.8705 -82.8703 -82.8703 -82.5464 -82.5464 -82.5460 -82.5460 -82.5457 -82.5457 -82.5457 -82.5457 -48.5725 -48.5725 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2336 -48.2336 -48.2333 -48.2333 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5737 -46.5737 -46.5735 -46.5735 -46.5730 -46.5730 -46.5728 -46.5728 -46.4044 -46.4044 -46.4035 -46.4035 -46.4028 -46.4028 -46.4022 -46.4022 -5.0366 -5.0366 -4.3983 -4.3983 -4.3746 -4.3746 -3.9746 -3.9746 -3.9335 -3.9335 -3.8688 -3.8688 -3.8586 -3.8586 -3.7131 -3.7131 3.3449 3.3449 3.7097 3.7097 3.7304 3.7304 3.9848 3.9848 4.1260 4.1260 4.3674 4.3674 4.4113 4.4113 4.8521 4.8521 5.1068 5.1068 5.3244 5.3244 5.3553 5.3553 5.4003 5.4003 5.4936 5.4936 5.5472 5.5472 5.6370 5.6370 6.1097 6.1097 6.1799 6.1799 6.1992 6.1992 6.2261 6.2261 6.2961 6.2961 6.5373 6.5373 6.8796 6.8796 6.9364 6.9364 7.0313 7.0313 7.6804 7.6804 7.7377 7.7377 7.7601 7.7601 7.7941 7.7941 7.8650 7.8650 7.9273 7.9273 7.9795 7.9795 8.0955 8.0955 8.1333 8.1333 8.1534 8.1534 8.2225 8.2225 8.2701 8.2701 8.3712 8.3712 8.4281 8.4281 8.4647 8.4647 8.6284 8.6284 8.6793 8.6793 8.7682 8.7682 8.8076 8.8076 9.0087 9.0087 9.3608 9.3608 9.5645 9.5645 9.7300 9.7300 9.8069 9.8069 9.8648 9.8648 10.0910 10.0910 10.2548 10.2548 10.4496 10.4496 10.5484 10.5484 10.9855 10.9855 13.8719 13.8719 14.2052 14.2052 14.3062 14.3062 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0920 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 21628 PWs) bands (ev): -82.8703 -82.8703 -82.8703 -82.8703 -82.5459 -82.5459 -82.5459 -82.5459 -82.5458 -82.5458 -82.5458 -82.5458 -48.5724 -48.5724 -48.5724 -48.5724 -48.2340 -48.2340 -48.2339 -48.2339 -48.2335 -48.2335 -48.2334 -48.2334 -46.8415 -46.8415 -46.8415 -46.8415 -46.8414 -46.8414 -46.8414 -46.8414 -46.5736 -46.5736 -46.5733 -46.5733 -46.5732 -46.5732 -46.5729 -46.5729 -46.4041 -46.4041 -46.4035 -46.4035 -46.4029 -46.4029 -46.4023 -46.4023 -4.5512 -4.5512 -4.5499 -4.5499 -4.4801 -4.4801 -4.4795 -4.4795 -3.8133 -3.8133 -3.8091 -3.8091 -3.7867 -3.7867 -3.7850 -3.7850 3.9461 3.9461 3.9540 3.9540 4.0010 4.0010 4.0226 4.0226 4.6309 4.6309 4.6374 4.6374 4.6489 4.6489 4.6712 4.6712 4.8303 4.8303 4.9015 4.9015 5.1766 5.1766 5.2105 5.2105 5.4116 5.4116 5.4409 5.4409 5.5430 5.5430 5.5809 5.5809 6.1714 6.1714 6.1941 6.1941 6.3239 6.3239 6.3616 6.3616 6.6498 6.6498 6.7175 6.7175 6.7624 6.7624 6.8136 6.8136 7.6854 7.6854 7.7082 7.7082 7.7440 7.7440 7.7493 7.7493 7.7678 7.7678 7.8054 7.8054 7.9945 7.9945 8.0666 8.0666 8.1500 8.1500 8.1546 8.1546 8.2944 8.2944 8.3136 8.3136 8.3341 8.3341 8.3474 8.3474 8.4958 8.4958 8.5158 8.5158 8.8045 8.8045 8.8049 8.8049 8.9692 8.9692 8.9692 8.9692 9.2375 9.2375 9.2459 9.2459 9.7075 9.7075 9.7144 9.7144 9.8653 9.8653 9.8801 9.8801 10.1169 10.1169 10.1320 10.1320 10.6386 10.6386 10.6489 10.6489 15.1057 15.1057 15.1224 15.1224 15.4776 15.4776 15.5041 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6503 0.6503 0.6492 0.6492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9776 ev ! total energy = -1852.93032733 Ry Harris-Foulkes estimate = -1852.93032733 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1358.40860114 Ry hartree contribution = 734.95883405 Ry xc contribution = -225.10481255 Ry ewald contribution = -1004.37536258 Ry smearing contrib. (-TS) = -0.00038512 Ry convergence has been achieved in 14 iterations Writing output data file Co3Se4.save init_run : 5.35s CPU 5.48s WALL ( 1 calls) electrons : 227.56s CPU 232.93s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 5.15s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 194.52s CPU 199.58s WALL ( 15 calls) sum_band : 31.85s CPU 32.13s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.15s WALL ( 15 calls) newd : 0.91s CPU 0.93s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.42s WALL ( 403 calls) cegterg : 188.33s CPU 192.76s WALL ( 195 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.29s WALL ( 195 calls) addusdens : 0.12s CPU 0.11s WALL ( 15 calls) Called by *egterg: h_psi : 145.08s CPU 146.76s WALL ( 627 calls) s_psi : 5.56s CPU 5.54s WALL ( 627 calls) g_psi : 0.13s CPU 0.18s WALL ( 419 calls) cdiaghg : 22.52s CPU 22.61s WALL ( 601 calls) cegterg:over : 7.43s CPU 7.38s WALL ( 419 calls) cegterg:upda : 5.29s CPU 5.31s WALL ( 419 calls) cegterg:last : 2.99s CPU 2.94s WALL ( 195 calls) cdiaghg:chol : 1.13s CPU 1.12s WALL ( 601 calls) cdiaghg:inve : 0.90s CPU 0.85s WALL ( 601 calls) cdiaghg:para : 1.70s CPU 1.76s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 128.50s CPU 129.91s WALL ( 627 calls) h_psi:vnl : 16.10s CPU 16.44s WALL ( 627 calls) add_vuspsi : 8.11s CPU 8.31s WALL ( 627 calls) General routines calbec : 11.39s CPU 11.52s WALL ( 822 calls) fft : 0.25s CPU 0.25s WALL ( 287 calls) fftw : 147.95s CPU 149.62s WALL ( 396936 calls) Parallel routines fft_scatter : 66.25s CPU 67.35s WALL ( 397223 calls) PWSCF : 4m 1.53s CPU 4m 8.90s WALL This run was terminated on: 11:49:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=