Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:28:25 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 48 13 1870 1870 267 Max 49 49 14 1875 1875 270 Sum 3463 3463 955 134795 134795 19339 bravais-lattice index = 14 lattice parameter (alat) = 12.5366 a.u. unit-cell volume = 1393.2300 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 12.536585 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Ni 10.00 58.69340 Ni( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 134795 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 492, 164) NL pseudopotentials 1.79 Mb ( 246, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1871) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.92 Mb ( 492, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.38 Mb ( 476, 2, 164) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 135.99808, renormalised to 136.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 37.6 secs total energy = -1490.40783335 Ry Harris-Foulkes estimate = -1493.74666258 Ry estimated scf accuracy < 4.07875691 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 71.3 secs total energy = -1486.87545105 Ry Harris-Foulkes estimate = -1513.35261851 Ry estimated scf accuracy < 165.73166591 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.7 total cpu time spent up to now is 99.9 secs total energy = -1492.40244792 Ry Harris-Foulkes estimate = -1493.96965240 Ry estimated scf accuracy < 5.69660254 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 116.9 secs total energy = -1493.08624984 Ry Harris-Foulkes estimate = -1493.27834504 Ry estimated scf accuracy < 0.53405364 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 135.8 secs total energy = -1493.18802821 Ry Harris-Foulkes estimate = -1493.20615209 Ry estimated scf accuracy < 0.06325625 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 2.0 total cpu time spent up to now is 153.0 secs total energy = -1493.19542364 Ry Harris-Foulkes estimate = -1493.19696894 Ry estimated scf accuracy < 0.00340939 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 5.4 total cpu time spent up to now is 182.6 secs total energy = -1493.19129836 Ry Harris-Foulkes estimate = -1493.20313221 Ry estimated scf accuracy < 0.11522097 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 3.7 total cpu time spent up to now is 205.4 secs total energy = -1493.19688577 Ry Harris-Foulkes estimate = -1493.19691665 Ry estimated scf accuracy < 0.00009546 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 223.9 secs total energy = -1493.19690026 Ry Harris-Foulkes estimate = -1493.19690270 Ry estimated scf accuracy < 0.00000867 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 243.7 secs total energy = -1493.19690124 Ry Harris-Foulkes estimate = -1493.19690257 Ry estimated scf accuracy < 0.00000700 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 1.1 total cpu time spent up to now is 259.3 secs total energy = -1493.19690197 Ry Harris-Foulkes estimate = -1493.19690223 Ry estimated scf accuracy < 0.00000210 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 274.7 secs total energy = -1493.19690209 Ry Harris-Foulkes estimate = -1493.19690210 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 3.1 total cpu time spent up to now is 293.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16865 PWs) bands (ev): -81.3964 -81.3964 -81.3958 -81.3958 -81.3958 -81.3958 -81.3957 -81.3957 -47.0842 -47.0842 -47.0842 -47.0842 -47.0839 -47.0839 -47.0802 -47.0802 -45.3949 -45.3949 -45.3949 -45.3949 -45.3913 -45.3913 -45.3913 -45.3913 -45.3032 -45.3032 -45.2990 -45.2990 -45.2930 -45.2930 -45.2929 -45.2929 -4.7636 -4.7636 -2.8692 -2.8692 -2.5149 -2.5149 -2.5120 -2.5120 -2.5119 -2.5119 -2.2718 -2.2718 -2.2682 -2.2682 -2.2681 -2.2681 3.0646 3.0646 3.8045 3.8045 3.8069 3.8069 3.8069 3.8069 4.0864 4.0864 4.7332 4.7332 4.7332 4.7332 6.3442 6.3442 6.3442 6.3442 6.4247 6.4247 6.4247 6.4247 6.4381 6.4381 6.8804 6.8804 6.8822 6.8822 6.8823 6.8823 6.8828 6.8828 6.8828 6.8828 6.9331 6.9331 8.2053 8.2053 8.2630 8.2630 8.2630 8.2630 8.3053 8.3053 8.3053 8.3053 8.6112 8.6112 8.6112 8.6112 8.6356 8.6356 8.8658 8.8658 8.8658 8.8658 8.8936 8.8936 9.0389 9.0389 9.0389 9.0389 9.1012 9.1012 9.1264 9.1264 9.1264 9.1264 9.4357 9.4357 9.4357 9.4357 9.4689 9.4689 9.5719 9.5719 9.5719 9.5719 9.5794 9.5794 9.7342 9.7342 9.7825 9.7825 9.7825 9.7825 11.3106 11.3106 11.3430 11.3430 11.3430 11.3430 12.5668 12.5668 12.5716 12.5716 12.5716 12.5716 12.8904 12.8904 12.8961 12.8961 12.8961 12.8961 12.9678 12.9678 12.9678 12.9678 14.9784 14.9784 14.9784 14.9784 14.9831 14.9831 15.4906 15.4906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 16826 PWs) bands (ev): -81.3961 -81.3961 -81.3955 -81.3955 -81.3955 -81.3955 -81.3953 -81.3953 -47.0842 -47.0842 -47.0840 -47.0840 -47.0836 -47.0836 -47.0803 -47.0803 -45.3948 -45.3948 -45.3944 -45.3944 -45.3916 -45.3916 -45.3912 -45.3912 -45.3026 -45.3026 -45.2987 -45.2987 -45.2937 -45.2937 -45.2929 -45.2929 -4.6328 -4.6328 -3.0189 -3.0189 -2.6449 -2.6449 -2.5090 -2.5090 -2.5060 -2.5060 -2.2910 -2.2910 -2.2894 -2.2894 -2.2765 -2.2765 3.3144 3.3144 3.9736 3.9736 3.9751 3.9751 4.0721 4.0721 4.3246 4.3246 4.8384 4.8384 4.8386 4.8386 6.2154 6.2154 6.2214 6.2214 6.3056 6.3056 6.4499 6.4499 6.4515 6.4515 6.6418 6.6418 6.7570 6.7570 6.7626 6.7626 6.8197 6.8197 6.9049 6.9049 6.9399 6.9399 7.6194 7.6194 7.6470 7.6470 8.0171 8.0171 8.3606 8.3606 8.3785 8.3785 8.3911 8.3911 8.7392 8.7392 8.7529 8.7529 8.8899 8.8899 8.9962 8.9962 9.0041 9.0041 9.0664 9.0664 9.0998 9.0998 9.1495 9.1495 9.2061 9.2061 9.2278 9.2278 9.4711 9.4711 9.5339 9.5339 9.5701 9.5701 9.5782 9.5782 9.6911 9.6911 9.6988 9.6988 9.7546 9.7546 9.8013 9.8013 9.8619 9.8619 10.9828 10.9828 11.2304 11.2304 11.2460 11.2460 12.2944 12.2944 12.3002 12.3002 12.3508 12.3508 12.4057 12.4057 12.6650 12.6650 12.6793 12.6793 12.8454 12.8454 12.8558 12.8558 15.3024 15.3024 15.3923 15.3923 15.3944 15.3944 16.0426 16.0426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 16835 PWs) bands (ev): -81.3958 -81.3958 -81.3956 -81.3956 -81.3956 -81.3956 -81.3956 -81.3956 -47.0842 -47.0842 -47.0840 -47.0840 -47.0832 -47.0832 -47.0809 -47.0809 -45.3947 -45.3947 -45.3936 -45.3936 -45.3924 -45.3924 -45.3913 -45.3913 -45.3017 -45.3017 -45.2977 -45.2977 -45.2956 -45.2956 -45.2929 -45.2929 -4.2950 -4.2950 -3.5110 -3.5110 -2.6527 -2.6527 -2.4974 -2.4974 -2.4920 -2.4920 -2.3500 -2.3500 -2.3283 -2.3283 -2.3272 -2.3272 3.8282 3.8282 4.3489 4.3489 4.3515 4.3515 4.3583 4.3583 4.9901 4.9901 5.0310 5.0310 5.0339 5.0339 5.8717 5.8717 5.8754 5.8754 5.9712 5.9712 6.3589 6.3589 6.4364 6.4364 6.4459 6.4459 6.6693 6.6693 6.6877 6.6877 6.7219 6.7219 6.7333 6.7333 6.7505 6.7505 7.1661 7.1661 7.3138 7.3138 7.3348 7.3348 8.1827 8.1827 8.2029 8.2029 8.6279 8.6279 8.6299 8.6299 8.8164 8.8164 8.8303 8.8303 8.9761 8.9761 8.9923 8.9923 9.1544 9.1544 9.2475 9.2475 9.2706 9.2706 9.3012 9.3012 9.3219 9.3219 9.5563 9.5563 9.6410 9.6410 9.6819 9.6819 9.7447 9.7447 9.7669 9.7669 9.8074 9.8074 9.9304 9.9304 10.1657 10.1657 10.1895 10.1895 10.5944 10.5944 10.8341 10.8341 10.8469 10.8469 11.7305 11.7305 11.9308 11.9308 11.9314 11.9314 12.0011 12.0011 12.2294 12.2294 12.2452 12.2452 12.8378 12.8378 12.8466 12.8466 15.6884 15.6884 16.2955 16.2955 16.3005 16.3005 16.5687 16.5687 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 0.4436 0.4436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 16826 PWs) bands (ev): -81.3961 -81.3961 -81.3955 -81.3955 -81.3955 -81.3955 -81.3953 -81.3953 -47.0841 -47.0841 -47.0840 -47.0840 -47.0836 -47.0836 -47.0803 -47.0803 -45.3947 -45.3947 -45.3944 -45.3944 -45.3916 -45.3916 -45.3912 -45.3912 -45.3026 -45.3026 -45.2987 -45.2987 -45.2937 -45.2937 -45.2929 -45.2929 -4.6328 -4.6328 -3.0190 -3.0190 -2.6448 -2.6448 -2.5091 -2.5091 -2.5061 -2.5061 -2.2910 -2.2910 -2.2895 -2.2895 -2.2764 -2.2764 3.3144 3.3144 3.9736 3.9736 3.9751 3.9751 4.0721 4.0721 4.3246 4.3246 4.8384 4.8384 4.8386 4.8386 6.2154 6.2154 6.2214 6.2214 6.3057 6.3057 6.4498 6.4498 6.4515 6.4515 6.6419 6.6419 6.7570 6.7570 6.7627 6.7627 6.8197 6.8197 6.9048 6.9048 6.9399 6.9399 7.6193 7.6193 7.6470 7.6470 8.0171 8.0171 8.3606 8.3606 8.3785 8.3785 8.3910 8.3910 8.7392 8.7392 8.7529 8.7529 8.8899 8.8899 8.9962 8.9962 9.0041 9.0041 9.0664 9.0664 9.0998 9.0998 9.1495 9.1495 9.2061 9.2061 9.2278 9.2278 9.4711 9.4711 9.5339 9.5339 9.5701 9.5701 9.5782 9.5782 9.6911 9.6911 9.6988 9.6988 9.7546 9.7546 9.8013 9.8013 9.8619 9.8619 10.9828 10.9828 11.2304 11.2304 11.2460 11.2460 12.2944 12.2944 12.3002 12.3002 12.3508 12.3508 12.4058 12.4058 12.6650 12.6650 12.6793 12.6793 12.8454 12.8454 12.8558 12.8558 15.3024 15.3024 15.3923 15.3923 15.3944 15.3944 16.0425 16.0425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 16829 PWs) bands (ev): -81.3958 -81.3958 -81.3956 -81.3956 -81.3956 -81.3956 -81.3956 -81.3956 -47.0841 -47.0841 -47.0840 -47.0840 -47.0836 -47.0836 -47.0804 -47.0804 -45.3945 -45.3945 -45.3945 -45.3945 -45.3915 -45.3915 -45.3914 -45.3914 -45.3023 -45.3023 -45.2987 -45.2987 -45.2935 -45.2935 -45.2933 -45.2933 -4.5886 -4.5886 -3.0000 -3.0000 -2.6019 -2.6019 -2.5997 -2.5997 -2.5894 -2.5894 -2.4575 -2.4575 -2.1992 -2.1992 -2.1966 -2.1966 3.4145 3.4145 4.0080 4.0080 4.1176 4.1176 4.1176 4.1176 4.3777 4.3777 4.8737 4.8737 4.8957 4.8957 6.0324 6.0324 6.3498 6.3498 6.3522 6.3522 6.3663 6.3663 6.4107 6.4107 6.6465 6.6465 6.6474 6.6474 6.7505 6.7505 6.8580 6.8580 6.9165 6.9165 6.9410 6.9410 7.2659 7.2659 7.7857 7.7857 8.0302 8.0302 8.0402 8.0402 8.4176 8.4176 8.5486 8.5486 8.5788 8.5788 8.8513 8.8513 8.8665 8.8665 8.9416 8.9416 9.0206 9.0206 9.0497 9.0497 9.0962 9.0962 9.1300 9.1300 9.1370 9.1370 9.3960 9.3960 9.4281 9.4281 9.5699 9.5699 9.5807 9.5807 9.6208 9.6208 9.6395 9.6395 9.6577 9.6577 9.8286 9.8286 9.8980 9.8980 9.9815 9.9815 10.8100 10.8100 11.1892 11.1892 11.2149 11.2149 12.1416 12.1416 12.1478 12.1478 12.1527 12.1527 12.4384 12.4384 12.5611 12.5611 12.7629 12.7629 12.7677 12.7677 12.8510 12.8510 15.3664 15.3664 15.6876 15.6876 15.6900 15.6900 16.2781 16.2781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 16836 PWs) bands (ev): -81.3958 -81.3958 -81.3957 -81.3957 -81.3957 -81.3957 -81.3954 -81.3954 -47.0842 -47.0842 -47.0840 -47.0840 -47.0831 -47.0831 -47.0809 -47.0809 -45.3945 -45.3945 -45.3938 -45.3938 -45.3921 -45.3921 -45.3914 -45.3914 -45.3014 -45.3014 -45.2983 -45.2983 -45.2949 -45.2949 -45.2933 -45.2933 -4.3089 -4.3089 -3.3276 -3.3276 -2.8435 -2.8435 -2.6252 -2.6252 -2.5727 -2.5727 -2.3996 -2.3996 -2.2107 -2.2107 -2.1925 -2.1925 3.8549 3.8549 4.2653 4.2653 4.4803 4.4803 4.5404 4.5404 4.8176 4.8176 5.0888 5.0888 5.1050 5.1050 5.6654 5.6654 5.9904 5.9904 6.1019 6.1019 6.2680 6.2680 6.4330 6.4330 6.4883 6.4883 6.5959 6.5959 6.6370 6.6370 6.6499 6.6499 6.7608 6.7608 6.8741 6.8741 7.1004 7.1004 7.1887 7.1887 7.9072 7.9072 7.9931 7.9931 8.0473 8.0473 8.4840 8.4840 8.7193 8.7193 8.7649 8.7649 8.8545 8.8545 8.9173 8.9173 9.0396 9.0396 9.0854 9.0854 9.1575 9.1575 9.1959 9.1959 9.3718 9.3718 9.4044 9.4044 9.4488 9.4488 9.5261 9.5261 9.6268 9.6268 9.6752 9.6752 9.7757 9.7757 9.9329 9.9329 9.9882 9.9882 10.0495 10.0495 10.2717 10.2717 10.3505 10.3505 10.9549 10.9549 11.0049 11.0049 11.6019 11.6019 11.7921 11.7921 11.8461 11.8461 12.2751 12.2751 12.3166 12.3166 12.3724 12.3724 12.4137 12.4137 12.8420 12.8420 16.1236 16.1236 16.3320 16.3320 16.5718 16.5718 16.8533 16.8533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 16840 PWs) bands (ev): -81.3959 -81.3959 -81.3957 -81.3957 -81.3956 -81.3956 -81.3955 -81.3955 -47.0841 -47.0841 -47.0840 -47.0840 -47.0828 -47.0828 -47.0812 -47.0812 -45.3946 -45.3946 -45.3931 -45.3931 -45.3929 -45.3929 -45.3914 -45.3914 -45.3011 -45.3011 -45.2974 -45.2974 -45.2962 -45.2962 -45.2932 -45.2932 -4.0946 -4.0946 -3.5868 -3.5868 -2.9739 -2.9739 -2.5638 -2.5638 -2.5369 -2.5369 -2.3222 -2.3222 -2.2648 -2.2648 -2.2238 -2.2238 4.1241 4.1241 4.4018 4.4018 4.5434 4.5434 4.7365 4.7365 5.0361 5.0361 5.1672 5.1672 5.2995 5.2995 5.4497 5.4497 5.7911 5.7911 5.9540 5.9540 6.1447 6.1447 6.3928 6.3928 6.4128 6.4128 6.5115 6.5115 6.5307 6.5307 6.6879 6.6879 6.7227 6.7227 6.8033 6.8033 7.1022 7.1022 7.3168 7.3168 7.4823 7.4823 7.9586 7.9586 8.0718 8.0718 8.3332 8.3332 8.6532 8.6532 8.8326 8.8326 8.8592 8.8592 8.8945 8.8945 9.0358 9.0358 9.1074 9.1074 9.2483 9.2483 9.3051 9.3051 9.3776 9.3776 9.4107 9.4107 9.4670 9.4670 9.5161 9.5161 9.6464 9.6464 9.6987 9.6987 9.8793 9.8793 10.0305 10.0305 10.0780 10.0780 10.2284 10.2284 10.3448 10.3448 10.3785 10.3785 10.5652 10.5652 10.9025 10.9025 11.6856 11.6856 11.7358 11.7358 11.8200 11.8200 11.8964 11.8964 11.9301 11.9301 12.1893 12.1893 12.4847 12.4847 12.8024 12.8024 16.2512 16.2512 16.7319 16.7319 17.1631 17.1631 17.2213 17.2213 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 0.8724 0.8724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 16846 PWs) bands (ev): -81.3961 -81.3961 -81.3957 -81.3957 -81.3956 -81.3956 -81.3954 -81.3954 -47.0841 -47.0841 -47.0839 -47.0839 -47.0834 -47.0834 -47.0808 -47.0808 -45.3947 -45.3947 -45.3940 -45.3940 -45.3920 -45.3920 -45.3913 -45.3913 -45.3018 -45.3018 -45.2983 -45.2983 -45.2947 -45.2947 -45.2931 -45.2931 -4.4268 -4.4268 -3.2043 -3.2043 -2.8958 -2.8958 -2.4767 -2.4767 -2.4360 -2.4360 -2.3857 -2.3857 -2.3796 -2.3796 -2.1794 -2.1794 3.6502 3.6502 4.1648 4.1648 4.2812 4.2812 4.4290 4.4290 4.6781 4.6781 4.9845 4.9845 4.9902 4.9902 5.8694 5.8694 6.0141 6.0141 6.1843 6.1843 6.3604 6.3604 6.4503 6.4503 6.5357 6.5357 6.5686 6.5686 6.6901 6.6901 6.7737 6.7737 6.8021 6.8021 6.9688 6.9688 7.0255 7.0255 7.6954 7.6954 7.7049 7.7049 8.1291 8.1291 8.2211 8.2211 8.2311 8.2311 8.8051 8.8051 8.8825 8.8825 8.9214 8.9214 8.9370 8.9370 8.9648 8.9648 9.0067 9.0067 9.1547 9.1547 9.2267 9.2267 9.3252 9.3252 9.4003 9.4003 9.4841 9.4841 9.5191 9.5191 9.5718 9.5718 9.6724 9.6724 9.7229 9.7229 9.8928 9.8928 9.9417 9.9417 9.9842 9.9842 10.0191 10.0191 10.6478 10.6478 10.9448 10.9448 11.1292 11.1292 11.9017 11.9017 11.9195 11.9195 12.1044 12.1044 12.2638 12.2638 12.3338 12.3338 12.4093 12.4093 12.6062 12.6062 12.7286 12.7286 15.8152 15.8152 16.0023 16.0023 16.0475 16.0475 16.7326 16.7326 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 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 16835 PWs) bands (ev): -81.3958 -81.3958 -81.3957 -81.3957 -81.3956 -81.3956 -81.3956 -81.3956 -47.0841 -47.0841 -47.0839 -47.0839 -47.0832 -47.0832 -47.0809 -47.0809 -45.3947 -45.3947 -45.3936 -45.3936 -45.3924 -45.3924 -45.3913 -45.3913 -45.3016 -45.3016 -45.2977 -45.2977 -45.2956 -45.2956 -45.2929 -45.2929 -4.2950 -4.2950 -3.5110 -3.5110 -2.6526 -2.6526 -2.4975 -2.4975 -2.4920 -2.4920 -2.3499 -2.3499 -2.3283 -2.3283 -2.3272 -2.3272 3.8282 3.8282 4.3489 4.3489 4.3515 4.3515 4.3582 4.3582 4.9901 4.9901 5.0310 5.0310 5.0339 5.0339 5.8717 5.8717 5.8754 5.8754 5.9712 5.9712 6.3589 6.3589 6.4364 6.4364 6.4459 6.4459 6.6694 6.6694 6.6877 6.6877 6.7219 6.7219 6.7333 6.7333 6.7505 6.7505 7.1661 7.1661 7.3138 7.3138 7.3348 7.3348 8.1827 8.1827 8.2029 8.2029 8.6278 8.6278 8.6300 8.6300 8.8164 8.8164 8.8303 8.8303 8.9761 8.9761 8.9923 8.9923 9.1544 9.1544 9.2475 9.2475 9.2706 9.2706 9.3012 9.3012 9.3219 9.3219 9.5563 9.5563 9.6410 9.6410 9.6819 9.6819 9.7447 9.7447 9.7669 9.7669 9.8074 9.8074 9.9304 9.9304 10.1657 10.1657 10.1895 10.1895 10.5944 10.5944 10.8341 10.8341 10.8469 10.8469 11.7305 11.7305 11.9308 11.9308 11.9314 11.9314 12.0011 12.0011 12.2294 12.2294 12.2452 12.2452 12.8378 12.8378 12.8466 12.8466 15.6884 15.6884 16.2955 16.2955 16.3005 16.3005 16.5686 16.5686 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 0.4436 0.4436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 16836 PWs) bands (ev): -81.3958 -81.3958 -81.3957 -81.3957 -81.3957 -81.3957 -81.3954 -81.3954 -47.0842 -47.0842 -47.0840 -47.0840 -47.0831 -47.0831 -47.0809 -47.0809 -45.3945 -45.3945 -45.3938 -45.3938 -45.3922 -45.3922 -45.3914 -45.3914 -45.3014 -45.3014 -45.2983 -45.2983 -45.2949 -45.2949 -45.2933 -45.2933 -4.3089 -4.3089 -3.3276 -3.3276 -2.8434 -2.8434 -2.6252 -2.6252 -2.5727 -2.5727 -2.3996 -2.3996 -2.2107 -2.2107 -2.1925 -2.1925 3.8549 3.8549 4.2653 4.2653 4.4803 4.4803 4.5404 4.5404 4.8176 4.8176 5.0888 5.0888 5.1050 5.1050 5.6654 5.6654 5.9904 5.9904 6.1019 6.1019 6.2680 6.2680 6.4330 6.4330 6.4883 6.4883 6.5959 6.5959 6.6370 6.6370 6.6499 6.6499 6.7607 6.7607 6.8741 6.8741 7.1004 7.1004 7.1887 7.1887 7.9072 7.9072 7.9931 7.9931 8.0473 8.0473 8.4840 8.4840 8.7193 8.7193 8.7649 8.7649 8.8545 8.8545 8.9173 8.9173 9.0396 9.0396 9.0854 9.0854 9.1575 9.1575 9.1959 9.1959 9.3718 9.3718 9.4044 9.4044 9.4488 9.4488 9.5261 9.5261 9.6268 9.6268 9.6752 9.6752 9.7757 9.7757 9.9329 9.9329 9.9882 9.9882 10.0495 10.0495 10.2716 10.2716 10.3505 10.3505 10.9549 10.9549 11.0049 11.0049 11.6020 11.6020 11.7921 11.7921 11.8461 11.8461 12.2751 12.2751 12.3166 12.3166 12.3724 12.3724 12.4137 12.4137 12.8420 12.8420 16.1236 16.1236 16.3320 16.3320 16.5718 16.5718 16.8532 16.8532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 16846 PWs) bands (ev): -81.3960 -81.3960 -81.3960 -81.3960 -81.3955 -81.3955 -81.3952 -81.3952 -47.0842 -47.0842 -47.0841 -47.0841 -47.0825 -47.0825 -47.0813 -47.0813 -45.3940 -45.3940 -45.3940 -45.3940 -45.3920 -45.3920 -45.3919 -45.3919 -45.3004 -45.3004 -45.2989 -45.2989 -45.2945 -45.2945 -45.2942 -45.2942 -4.1059 -4.1059 -3.4678 -3.4678 -2.7079 -2.7079 -2.7044 -2.7044 -2.7042 -2.7042 -2.6935 -2.6935 -2.1172 -2.1172 -2.1159 -2.1159 4.1994 4.1994 4.5254 4.5254 4.7245 4.7245 4.8104 4.8104 4.8128 4.8128 5.2789 5.2789 5.3706 5.3706 5.4166 5.4166 6.0724 6.0724 6.1030 6.1030 6.1034 6.1034 6.2594 6.2594 6.3120 6.3120 6.3177 6.3177 6.5063 6.5063 6.7012 6.7012 6.7755 6.7755 6.9066 6.9066 6.9138 6.9138 7.0022 7.0022 7.5721 7.5721 7.5733 7.5733 8.6323 8.6323 8.7108 8.7108 8.7532 8.7532 8.7620 8.7620 8.7799 8.7799 8.8905 8.8905 8.9679 8.9679 8.9795 8.9795 9.0332 9.0332 9.0356 9.0356 9.3911 9.3911 9.4157 9.4157 9.4226 9.4226 9.5887 9.5887 9.6245 9.6245 9.6365 9.6365 9.6921 9.6921 9.8006 9.8006 10.1884 10.1884 10.2281 10.2281 10.2574 10.2574 10.5357 10.5357 10.7843 10.7843 10.8173 10.8173 11.3396 11.3396 11.5864 11.5864 11.5936 11.5936 11.6993 11.6993 12.5590 12.5590 12.5653 12.5653 12.5673 12.5673 12.6560 12.6560 16.6465 16.6465 17.1820 17.1820 17.2833 17.2833 17.3634 17.3638 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 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 16854 PWs) bands (ev): -81.3960 -81.3960 -81.3958 -81.3958 -81.3957 -81.3957 -81.3955 -81.3955 -47.0842 -47.0842 -47.0841 -47.0841 -47.0821 -47.0821 -47.0818 -47.0818 -45.3943 -45.3943 -45.3934 -45.3934 -45.3926 -45.3926 -45.3917 -45.3917 -45.3003 -45.3003 -45.2984 -45.2984 -45.2955 -45.2955 -45.2938 -45.2938 -3.8312 -3.8312 -3.7140 -3.7140 -3.0752 -3.0752 -2.6809 -2.6809 -2.6784 -2.6784 -2.3759 -2.3759 -2.1628 -2.1628 -2.1469 -2.1469 4.5388 4.5388 4.5586 4.5586 4.6860 4.6860 4.8935 4.8935 4.9651 4.9651 5.3777 5.3777 5.4536 5.4536 5.6540 5.6540 5.6921 5.6921 5.7178 5.7178 5.9736 5.9736 6.1683 6.1683 6.2368 6.2368 6.4079 6.4079 6.5835 6.5835 6.6302 6.6302 6.7002 6.7002 6.7680 6.7680 7.0586 7.0586 7.2651 7.2651 7.4528 7.4528 7.6836 7.6836 8.1731 8.1731 8.5226 8.5226 8.6600 8.6600 8.8184 8.8184 8.8523 8.8523 8.8629 8.8629 8.9215 8.9215 9.1061 9.1061 9.1220 9.1220 9.1534 9.1534 9.4089 9.4089 9.4300 9.4300 9.4694 9.4694 9.5902 9.5902 9.6303 9.6303 9.6524 9.6524 9.7010 9.7010 9.8311 9.8311 10.2165 10.2165 10.3457 10.3457 10.4227 10.4227 10.4559 10.4559 10.5664 10.5664 10.7768 10.7768 11.3699 11.3699 11.5275 11.5275 11.6208 11.6208 11.8616 11.8616 12.1983 12.1983 12.2060 12.2060 12.3631 12.3631 12.7720 12.7720 16.8643 16.8643 17.4504 17.4504 17.5788 17.5788 17.7651 17.7651 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 0.8621 0.8621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 16840 PWs) bands (ev): -81.3959 -81.3959 -81.3957 -81.3957 -81.3956 -81.3956 -81.3955 -81.3955 -47.0841 -47.0841 -47.0839 -47.0839 -47.0828 -47.0828 -47.0812 -47.0812 -45.3946 -45.3946 -45.3931 -45.3931 -45.3929 -45.3929 -45.3914 -45.3914 -45.3011 -45.3011 -45.2974 -45.2974 -45.2962 -45.2962 -45.2932 -45.2932 -4.0946 -4.0946 -3.5868 -3.5868 -2.9738 -2.9738 -2.5638 -2.5638 -2.5369 -2.5369 -2.3222 -2.3222 -2.2648 -2.2648 -2.2238 -2.2238 4.1241 4.1241 4.4018 4.4018 4.5434 4.5434 4.7366 4.7366 5.0361 5.0361 5.1672 5.1672 5.2995 5.2995 5.4497 5.4497 5.7911 5.7911 5.9540 5.9540 6.1447 6.1447 6.3928 6.3928 6.4128 6.4128 6.5115 6.5115 6.5307 6.5307 6.6880 6.6880 6.7227 6.7227 6.8033 6.8033 7.1022 7.1022 7.3168 7.3168 7.4823 7.4823 7.9586 7.9586 8.0718 8.0718 8.3332 8.3332 8.6532 8.6532 8.8326 8.8326 8.8592 8.8592 8.8945 8.8945 9.0358 9.0358 9.1074 9.1074 9.2483 9.2483 9.3051 9.3051 9.3776 9.3776 9.4107 9.4107 9.4670 9.4670 9.5161 9.5161 9.6464 9.6464 9.6987 9.6987 9.8793 9.8793 10.0305 10.0305 10.0780 10.0780 10.2284 10.2284 10.3448 10.3448 10.3785 10.3785 10.5652 10.5652 10.9025 10.9025 11.6856 11.6856 11.7358 11.7358 11.8200 11.8200 11.8964 11.8964 11.9301 11.9301 12.1893 12.1893 12.4847 12.4847 12.8024 12.8024 16.2512 16.2512 16.7319 16.7319 17.1630 17.1630 17.2214 17.2215 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 0.8724 0.8724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 16836 PWs) bands (ev): -81.3958 -81.3958 -81.3957 -81.3957 -81.3957 -81.3957 -81.3954 -81.3954 -47.0842 -47.0842 -47.0840 -47.0840 -47.0831 -47.0831 -47.0809 -47.0809 -45.3945 -45.3945 -45.3938 -45.3938 -45.3922 -45.3922 -45.3914 -45.3914 -45.3014 -45.3014 -45.2983 -45.2983 -45.2949 -45.2949 -45.2933 -45.2933 -4.3089 -4.3089 -3.3276 -3.3276 -2.8434 -2.8434 -2.6252 -2.6252 -2.5727 -2.5727 -2.3996 -2.3996 -2.2107 -2.2107 -2.1925 -2.1925 3.8549 3.8549 4.2653 4.2653 4.4803 4.4803 4.5404 4.5404 4.8176 4.8176 5.0888 5.0888 5.1050 5.1050 5.6654 5.6654 5.9904 5.9904 6.1019 6.1019 6.2680 6.2680 6.4330 6.4330 6.4883 6.4883 6.5959 6.5959 6.6370 6.6370 6.6499 6.6499 6.7608 6.7608 6.8741 6.8741 7.1004 7.1004 7.1887 7.1887 7.9072 7.9072 7.9931 7.9931 8.0473 8.0473 8.4840 8.4840 8.7193 8.7193 8.7650 8.7650 8.8545 8.8545 8.9173 8.9173 9.0396 9.0396 9.0854 9.0854 9.1575 9.1575 9.1959 9.1959 9.3718 9.3718 9.4044 9.4044 9.4488 9.4488 9.5261 9.5261 9.6268 9.6268 9.6751 9.6751 9.7757 9.7757 9.9329 9.9329 9.9882 9.9882 10.0495 10.0495 10.2716 10.2716 10.3505 10.3505 10.9549 10.9549 11.0048 11.0048 11.6019 11.6019 11.7921 11.7921 11.8461 11.8461 12.2751 12.2751 12.3166 12.3166 12.3724 12.3724 12.4136 12.4136 12.8420 12.8420 16.1236 16.1236 16.3320 16.3320 16.5718 16.5718 16.8532 16.8532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 16846 PWs) bands (ev): -81.3961 -81.3961 -81.3957 -81.3957 -81.3956 -81.3956 -81.3954 -81.3954 -47.0841 -47.0841 -47.0839 -47.0839 -47.0834 -47.0834 -47.0808 -47.0808 -45.3947 -45.3947 -45.3940 -45.3940 -45.3920 -45.3920 -45.3913 -45.3913 -45.3018 -45.3018 -45.2983 -45.2983 -45.2947 -45.2947 -45.2931 -45.2931 -4.4268 -4.4268 -3.2043 -3.2043 -2.8957 -2.8957 -2.4767 -2.4767 -2.4360 -2.4360 -2.3857 -2.3857 -2.3796 -2.3796 -2.1794 -2.1794 3.6501 3.6501 4.1648 4.1648 4.2812 4.2812 4.4290 4.4290 4.6780 4.6780 4.9845 4.9845 4.9902 4.9902 5.8694 5.8694 6.0141 6.0141 6.1843 6.1843 6.3604 6.3604 6.4503 6.4503 6.5357 6.5357 6.5686 6.5686 6.6901 6.6901 6.7737 6.7737 6.8021 6.8021 6.9688 6.9688 7.0255 7.0255 7.6954 7.6954 7.7049 7.7049 8.1291 8.1291 8.2211 8.2211 8.2311 8.2311 8.8051 8.8051 8.8825 8.8825 8.9214 8.9214 8.9370 8.9370 8.9648 8.9648 9.0067 9.0067 9.1547 9.1547 9.2267 9.2267 9.3252 9.3252 9.4003 9.4003 9.4840 9.4840 9.5191 9.5191 9.5718 9.5718 9.6724 9.6724 9.7229 9.7229 9.8928 9.8928 9.9417 9.9417 9.9842 9.9842 10.0191 10.0191 10.6478 10.6478 10.9448 10.9448 11.1292 11.1292 11.9017 11.9017 11.9195 11.9195 12.1044 12.1044 12.2638 12.2638 12.3338 12.3338 12.4093 12.4093 12.6062 12.6062 12.7286 12.7286 15.8152 15.8152 16.0023 16.0023 16.0475 16.0475 16.7326 16.7326 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 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 16847 PWs) bands (ev): -81.3958 -81.3958 -81.3958 -81.3958 -81.3956 -81.3956 -81.3956 -81.3956 -47.0841 -47.0841 -47.0840 -47.0840 -47.0825 -47.0825 -47.0815 -47.0815 -45.3944 -45.3944 -45.3933 -45.3933 -45.3927 -45.3927 -45.3915 -45.3915 -45.3007 -45.3007 -45.2980 -45.2980 -45.2958 -45.2958 -45.2935 -45.2935 -4.0013 -4.0013 -3.5389 -3.5389 -3.0599 -3.0599 -2.8741 -2.8741 -2.3678 -2.3678 -2.3368 -2.3368 -2.2723 -2.2723 -2.1749 -2.1749 4.2777 4.2777 4.5139 4.5139 4.7068 4.7068 4.8428 4.8428 5.0722 5.0722 5.2838 5.2838 5.3766 5.3766 5.3808 5.3808 5.7109 5.7109 5.9294 5.9294 6.0069 6.0069 6.2545 6.2545 6.3488 6.3488 6.3938 6.3938 6.5709 6.5709 6.6361 6.6361 6.6947 6.6947 6.8479 6.8479 7.1156 7.1156 7.2407 7.2407 7.6911 7.6911 7.9375 7.9375 7.9820 7.9820 8.1999 8.1999 8.7374 8.7374 8.7906 8.7906 8.8681 8.8681 8.9121 8.9121 8.9312 8.9312 9.0028 9.0028 9.1627 9.1627 9.2495 9.2495 9.3979 9.3979 9.4352 9.4352 9.5009 9.5009 9.5350 9.5350 9.6642 9.6642 9.7122 9.7122 9.8532 9.8532 9.8981 9.8981 10.0310 10.0310 10.2250 10.2250 10.3479 10.3479 10.4768 10.4768 10.6677 10.6677 10.8634 10.8634 11.4935 11.4935 11.5437 11.5437 11.8057 11.8057 11.9459 11.9459 12.0000 12.0000 12.1976 12.1976 12.4376 12.4376 12.6201 12.6201 16.9188 16.9188 17.1208 17.1208 17.4026 17.4026 17.4226 17.4226 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 0.9998 0.9998 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 16840 PWs) bands (ev): -81.3959 -81.3959 -81.3957 -81.3957 -81.3956 -81.3956 -81.3955 -81.3955 -47.0841 -47.0841 -47.0839 -47.0839 -47.0828 -47.0828 -47.0812 -47.0812 -45.3946 -45.3946 -45.3931 -45.3931 -45.3929 -45.3929 -45.3914 -45.3914 -45.3011 -45.3011 -45.2974 -45.2974 -45.2962 -45.2962 -45.2932 -45.2932 -4.0946 -4.0946 -3.5868 -3.5868 -2.9738 -2.9738 -2.5639 -2.5639 -2.5368 -2.5368 -2.3221 -2.3221 -2.2648 -2.2648 -2.2238 -2.2238 4.1241 4.1241 4.4018 4.4018 4.5434 4.5434 4.7365 4.7365 5.0361 5.0361 5.1672 5.1672 5.2995 5.2995 5.4497 5.4497 5.7910 5.7910 5.9540 5.9540 6.1447 6.1447 6.3928 6.3928 6.4128 6.4128 6.5115 6.5115 6.5307 6.5307 6.6880 6.6880 6.7227 6.7227 6.8033 6.8033 7.1022 7.1022 7.3167 7.3167 7.4823 7.4823 7.9586 7.9586 8.0718 8.0718 8.3332 8.3332 8.6532 8.6532 8.8326 8.8326 8.8592 8.8592 8.8945 8.8945 9.0358 9.0358 9.1074 9.1074 9.2483 9.2483 9.3051 9.3051 9.3776 9.3776 9.4107 9.4107 9.4670 9.4670 9.5161 9.5161 9.6464 9.6464 9.6987 9.6987 9.8793 9.8793 10.0305 10.0305 10.0780 10.0780 10.2284 10.2284 10.3448 10.3448 10.3785 10.3785 10.5652 10.5652 10.9025 10.9025 11.6856 11.6856 11.7358 11.7358 11.8201 11.8201 11.8964 11.8964 11.9301 11.9301 12.1893 12.1893 12.4847 12.4847 12.8024 12.8024 16.2512 16.2512 16.7319 16.7319 17.1631 17.1631 17.2213 17.2213 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 0.8724 0.8724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 16847 PWs) bands (ev): -81.3958 -81.3958 -81.3958 -81.3958 -81.3956 -81.3956 -81.3956 -81.3956 -47.0841 -47.0841 -47.0840 -47.0840 -47.0825 -47.0825 -47.0815 -47.0815 -45.3944 -45.3944 -45.3933 -45.3933 -45.3927 -45.3927 -45.3915 -45.3915 -45.3007 -45.3007 -45.2980 -45.2980 -45.2958 -45.2958 -45.2935 -45.2935 -4.0013 -4.0013 -3.5390 -3.5390 -3.0598 -3.0598 -2.8741 -2.8741 -2.3678 -2.3678 -2.3369 -2.3369 -2.2723 -2.2723 -2.1749 -2.1749 4.2777 4.2777 4.5139 4.5139 4.7068 4.7068 4.8428 4.8428 5.0722 5.0722 5.2838 5.2838 5.3766 5.3766 5.3808 5.3808 5.7109 5.7109 5.9294 5.9294 6.0069 6.0069 6.2545 6.2545 6.3488 6.3488 6.3938 6.3938 6.5709 6.5709 6.6362 6.6362 6.6947 6.6947 6.8479 6.8479 7.1156 7.1156 7.2407 7.2407 7.6911 7.6911 7.9375 7.9375 7.9820 7.9820 8.1999 8.1999 8.7374 8.7374 8.7906 8.7906 8.8681 8.8681 8.9121 8.9121 8.9312 8.9312 9.0028 9.0028 9.1627 9.1627 9.2495 9.2495 9.3978 9.3978 9.4352 9.4352 9.5009 9.5009 9.5350 9.5350 9.6642 9.6642 9.7122 9.7122 9.8532 9.8532 9.8981 9.8981 10.0310 10.0310 10.2250 10.2250 10.3479 10.3479 10.4768 10.4768 10.6677 10.6677 10.8634 10.8634 11.4935 11.4935 11.5437 11.5437 11.8056 11.8056 11.9459 11.9459 12.0000 12.0000 12.1976 12.1976 12.4376 12.4376 12.6201 12.6201 16.9188 16.9188 17.1207 17.1207 17.4026 17.4026 17.4226 17.4226 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 0.9998 0.9998 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 16854 PWs) bands (ev): -81.3960 -81.3960 -81.3958 -81.3958 -81.3957 -81.3957 -81.3955 -81.3955 -47.0842 -47.0842 -47.0841 -47.0841 -47.0822 -47.0822 -47.0818 -47.0818 -45.3943 -45.3943 -45.3934 -45.3934 -45.3926 -45.3926 -45.3917 -45.3917 -45.3003 -45.3003 -45.2984 -45.2984 -45.2955 -45.2955 -45.2938 -45.2938 -3.8311 -3.8311 -3.7141 -3.7141 -3.0752 -3.0752 -2.6809 -2.6809 -2.6783 -2.6783 -2.3759 -2.3759 -2.1628 -2.1628 -2.1469 -2.1469 4.5388 4.5388 4.5585 4.5585 4.6860 4.6860 4.8935 4.8935 4.9651 4.9651 5.3777 5.3777 5.4536 5.4536 5.6541 5.6541 5.6921 5.6921 5.7177 5.7177 5.9737 5.9737 6.1683 6.1683 6.2368 6.2368 6.4079 6.4079 6.5835 6.5835 6.6302 6.6302 6.7003 6.7003 6.7680 6.7680 7.0586 7.0586 7.2651 7.2651 7.4528 7.4528 7.6836 7.6836 8.1731 8.1731 8.5226 8.5226 8.6600 8.6600 8.8184 8.8184 8.8523 8.8523 8.8629 8.8629 8.9215 8.9215 9.1061 9.1061 9.1220 9.1220 9.1534 9.1534 9.4089 9.4089 9.4300 9.4300 9.4694 9.4694 9.5902 9.5902 9.6303 9.6303 9.6524 9.6524 9.7010 9.7010 9.8311 9.8311 10.2165 10.2165 10.3457 10.3457 10.4227 10.4227 10.4559 10.4559 10.5664 10.5664 10.7768 10.7768 11.3699 11.3699 11.5275 11.5275 11.6208 11.6208 11.8616 11.8616 12.1983 12.1983 12.2061 12.2061 12.3631 12.3631 12.7720 12.7720 16.8643 16.8643 17.4504 17.4504 17.5788 17.5788 17.7651 17.7651 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 0.8621 0.8621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.5914 ev ! total energy = -1493.19690210 Ry Harris-Foulkes estimate = -1493.19690210 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -957.92847965 Ry hartree contribution = 559.65580415 Ry xc contribution = -240.56200784 Ry ewald contribution = -854.36187362 Ry smearing contrib. (-TS) = -0.00034514 Ry convergence has been achieved in 13 iterations Writing output data file Co2NiS4.save init_run : 6.30s CPU 6.43s WALL ( 1 calls) electrons : 282.75s CPU 284.90s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 5.70s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 248.72s CPU 250.53s WALL ( 13 calls) sum_band : 31.74s CPU 32.02s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 2.27s CPU 2.31s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.53s WALL ( 513 calls) cegterg : 240.21s CPU 241.89s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.16s WALL ( 247 calls) addusdens : 0.65s CPU 0.64s WALL ( 13 calls) Called by *egterg: h_psi : 144.28s CPU 145.92s WALL ( 990 calls) s_psi : 15.15s CPU 15.13s WALL ( 990 calls) g_psi : 0.18s CPU 0.20s WALL ( 724 calls) cdiaghg : 58.55s CPU 58.73s WALL ( 971 calls) cegterg:over : 10.39s CPU 10.44s WALL ( 724 calls) cegterg:upda : 7.45s CPU 7.44s WALL ( 724 calls) cegterg:last : 2.94s CPU 2.90s WALL ( 247 calls) cdiaghg:chol : 2.19s CPU 2.26s WALL ( 971 calls) cdiaghg:inve : 1.78s CPU 1.82s WALL ( 971 calls) cdiaghg:para : 3.99s CPU 3.93s WALL ( 1942 calls) Called by h_psi: h_psi:vloc : 114.68s CPU 116.28s WALL ( 990 calls) h_psi:vnl : 29.24s CPU 29.29s WALL ( 990 calls) add_vuspsi : 15.47s CPU 15.49s WALL ( 990 calls) General routines calbec : 18.86s CPU 18.91s WALL ( 1237 calls) fft : 0.14s CPU 0.14s WALL ( 262 calls) fftw : 132.90s CPU 134.64s WALL ( 510336 calls) Parallel routines fft_scatter : 90.04s CPU 91.09s WALL ( 510598 calls) PWSCF : 5m 3.75s CPU 5m 9.38s WALL This run was terminated on: 10:33:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=