Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:22:13 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 Cu.rel-pbe-dn-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 1912 1912 273 Max 49 49 14 1919 1919 278 Sum 3505 3505 955 137867 137867 19795 bravais-lattice index = 14 lattice parameter (alat) = 12.6381 a.u. unit-cell volume = 1427.3630 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 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)= 12.638140 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 137867 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 504, 166) NL pseudopotentials 1.83 Mb ( 252, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1916) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 504, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 137.99812, renormalised to 138.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 51.1 secs total energy = -1536.01059282 Ry Harris-Foulkes estimate = -1536.95469652 Ry estimated scf accuracy < 1.35143283 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 3.3 total cpu time spent up to now is 74.4 secs total energy = -1535.92926197 Ry Harris-Foulkes estimate = -1536.87263443 Ry estimated scf accuracy < 1.95149859 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 2.3 total cpu time spent up to now is 94.0 secs total energy = -1535.87486460 Ry Harris-Foulkes estimate = -1536.86013030 Ry estimated scf accuracy < 4.94437324 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 2.4 total cpu time spent up to now is 111.4 secs total energy = -1536.38627930 Ry Harris-Foulkes estimate = -1536.53552410 Ry estimated scf accuracy < 0.81564650 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.3 total cpu time spent up to now is 126.8 secs total energy = -1536.45083187 Ry Harris-Foulkes estimate = -1536.50825672 Ry estimated scf accuracy < 0.25128538 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.9 total cpu time spent up to now is 141.9 secs total energy = -1536.46959080 Ry Harris-Foulkes estimate = -1536.47293949 Ry estimated scf accuracy < 0.01374772 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-06, avg # of iterations = 4.7 total cpu time spent up to now is 168.6 secs total energy = -1536.47197871 Ry Harris-Foulkes estimate = -1536.47270872 Ry estimated scf accuracy < 0.00418791 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.7 total cpu time spent up to now is 185.7 secs total energy = -1536.47213923 Ry Harris-Foulkes estimate = -1536.47287790 Ry estimated scf accuracy < 0.00782336 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 201.8 secs total energy = -1536.47244595 Ry Harris-Foulkes estimate = -1536.47248003 Ry estimated scf accuracy < 0.00015505 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.1 total cpu time spent up to now is 219.2 secs total energy = -1536.47246759 Ry Harris-Foulkes estimate = -1536.47246887 Ry estimated scf accuracy < 0.00000548 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 235.8 secs total energy = -1536.47246815 Ry Harris-Foulkes estimate = -1536.47246840 Ry estimated scf accuracy < 0.00000099 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 250.8 secs total energy = -1536.47246822 Ry Harris-Foulkes estimate = -1536.47246828 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 267.7 secs total energy = -1536.47246826 Ry Harris-Foulkes estimate = -1536.47246826 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 283.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17153 PWs) bands (ev): -81.7460 -81.7460 -81.7460 -81.7460 -81.7460 -81.7460 -81.7457 -81.7457 -47.4694 -47.4694 -47.4674 -47.4674 -47.4674 -47.4674 -47.4645 -47.4645 -45.8012 -45.8012 -45.7970 -45.7970 -45.7923 -45.7923 -45.7923 -45.7923 -45.6678 -45.6678 -45.6678 -45.6678 -45.6646 -45.6646 -45.6646 -45.6646 -5.2494 -5.2494 -3.4815 -3.4815 -3.1450 -3.1450 -3.1345 -3.1345 -3.1345 -3.1345 -2.9376 -2.9376 -2.9249 -2.9249 -2.9249 -2.9249 2.6136 2.6136 3.1668 3.1668 3.1668 3.1668 3.1892 3.1892 3.4062 3.4062 3.4062 3.4062 3.5266 3.5266 3.5266 3.5266 3.8845 3.8845 4.1937 4.1937 4.1937 4.1937 4.2550 4.2550 4.4235 4.4235 4.4236 4.4236 4.5394 4.5394 6.5963 6.5963 6.5963 6.5963 6.6948 6.6948 6.6992 6.6992 6.6992 6.6992 6.9105 6.9105 6.9105 6.9105 6.9144 6.9144 7.2174 7.2174 7.2174 7.2174 7.2218 7.2218 7.8409 7.8409 7.8971 7.8971 7.8971 7.8971 7.8979 7.8979 7.8979 7.8979 8.2776 8.2776 8.7630 8.7630 8.7630 8.7630 9.0245 9.0245 9.0245 9.0245 9.1077 9.1077 9.1154 9.1154 9.1154 9.1154 9.1440 9.1440 9.6691 9.6691 9.7938 9.7938 9.7938 9.7938 10.5194 10.5194 10.5971 10.5971 10.5971 10.5971 11.7622 11.7622 11.7622 11.7622 11.8593 11.8593 11.8610 11.8610 11.8610 11.8610 12.0833 12.0833 12.0833 12.0833 12.1070 12.1070 14.6091 14.6091 14.6091 14.6091 14.6187 14.6187 15.5304 15.5304 15.9399 15.9424 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 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 17234 PWs) bands (ev): -81.7466 -81.7466 -81.7465 -81.7465 -81.7465 -81.7465 -81.7462 -81.7462 -47.4693 -47.4693 -47.4676 -47.4676 -47.4674 -47.4674 -47.4650 -47.4650 -45.8008 -45.8008 -45.7970 -45.7970 -45.7931 -45.7931 -45.7924 -45.7924 -45.6680 -45.6680 -45.6676 -45.6676 -45.6650 -45.6650 -45.6647 -45.6647 -5.1282 -5.1282 -3.6147 -3.6147 -3.2508 -3.2508 -3.1338 -3.1338 -3.1259 -3.1259 -2.9531 -2.9531 -2.9447 -2.9447 -2.9351 -2.9351 2.8565 2.8565 3.2013 3.2013 3.2360 3.2360 3.3137 3.3137 3.3882 3.3882 3.3914 3.3914 3.5316 3.5316 3.5395 3.5395 3.7637 3.7637 4.3306 4.3306 4.3949 4.3949 4.4584 4.4584 4.4769 4.4769 4.5610 4.5610 4.6300 4.6300 6.3712 6.3712 6.3820 6.3820 6.5741 6.5741 6.6296 6.6296 6.7987 6.7987 6.8016 6.8016 6.8660 6.8660 6.8878 6.8878 6.9014 6.9014 7.1543 7.1543 7.1642 7.1642 7.5379 7.5379 7.5670 7.5670 8.0262 8.0262 8.0467 8.0467 8.0611 8.0611 8.4761 8.4761 8.8213 8.8213 8.8471 8.8471 8.8587 8.8587 9.0565 9.0565 9.0900 9.0900 9.1366 9.1366 9.1643 9.1643 9.1708 9.1708 9.6633 9.6633 9.7590 9.7590 9.8007 9.8007 10.2952 10.2952 10.4715 10.4715 10.5139 10.5139 11.5011 11.5011 11.5053 11.5053 11.6575 11.6575 11.6840 11.6840 11.7249 11.7249 11.7270 11.7270 11.9519 11.9519 11.9663 11.9663 14.9526 14.9526 15.0311 15.0311 15.0360 15.0360 15.9844 15.9844 16.2670 16.2670 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 0.9978 0.9978 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17217 PWs) bands (ev): -81.7467 -81.7467 -81.7463 -81.7463 -81.7463 -81.7463 -81.7462 -81.7462 -47.4689 -47.4689 -47.4675 -47.4675 -47.4673 -47.4673 -47.4655 -47.4655 -45.7999 -45.7999 -45.7963 -45.7963 -45.7946 -45.7946 -45.7925 -45.7925 -45.6680 -45.6680 -45.6668 -45.6668 -45.6658 -45.6658 -45.6647 -45.6647 -4.8261 -4.8261 -4.0319 -4.0319 -3.2833 -3.2833 -3.1160 -3.1160 -3.1053 -3.1053 -2.9893 -2.9893 -2.9861 -2.9861 -2.9832 -2.9832 3.2172 3.2172 3.2290 3.2290 3.2919 3.2919 3.3594 3.3594 3.3958 3.3958 3.5430 3.5430 3.5916 3.5916 3.6354 3.6354 3.8325 3.8325 4.4350 4.4350 4.5426 4.5426 4.5701 4.5701 4.7889 4.7889 4.7996 4.7996 5.0207 5.0207 6.0680 6.0680 6.0697 6.0697 6.1235 6.1235 6.2845 6.2845 6.2894 6.2894 6.5387 6.5387 6.7237 6.7237 7.0378 7.0378 7.0684 7.0684 7.3071 7.3071 7.3114 7.3114 7.4022 7.4022 7.4182 7.4182 7.7087 7.7087 8.0391 8.0391 8.0580 8.0580 8.2770 8.2770 8.8791 8.8791 8.8852 8.8852 9.0151 9.0151 9.0860 9.0860 9.1680 9.1680 9.2358 9.2358 9.2912 9.2912 9.3025 9.3025 9.6476 9.6476 9.7544 9.7544 9.8158 9.8158 10.0300 10.0300 10.1161 10.1161 10.1695 10.1695 11.0982 11.0982 11.3008 11.3008 11.3038 11.3038 11.3333 11.3333 11.4389 11.4389 11.4478 11.4478 11.8520 11.8520 11.8547 11.8547 15.5998 15.5998 15.9091 15.9091 15.9131 15.9131 16.1640 16.1640 16.6313 16.6313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17234 PWs) bands (ev): -81.7467 -81.7467 -81.7465 -81.7465 -81.7465 -81.7465 -81.7462 -81.7462 -47.4693 -47.4693 -47.4675 -47.4675 -47.4675 -47.4675 -47.4650 -47.4650 -45.8008 -45.8008 -45.7970 -45.7970 -45.7931 -45.7931 -45.7924 -45.7924 -45.6680 -45.6680 -45.6677 -45.6677 -45.6650 -45.6650 -45.6647 -45.6647 -5.1282 -5.1282 -3.6147 -3.6147 -3.2508 -3.2508 -3.1338 -3.1338 -3.1259 -3.1259 -2.9531 -2.9531 -2.9447 -2.9447 -2.9351 -2.9351 2.8565 2.8565 3.2013 3.2013 3.2360 3.2360 3.3137 3.3137 3.3882 3.3882 3.3914 3.3914 3.5316 3.5316 3.5395 3.5395 3.7637 3.7637 4.3306 4.3306 4.3949 4.3949 4.4584 4.4584 4.4769 4.4769 4.5610 4.5610 4.6300 4.6300 6.3712 6.3712 6.3820 6.3820 6.5741 6.5741 6.6296 6.6296 6.7987 6.7987 6.8016 6.8016 6.8660 6.8660 6.8878 6.8878 6.9014 6.9014 7.1543 7.1543 7.1642 7.1642 7.5379 7.5379 7.5670 7.5670 8.0262 8.0262 8.0467 8.0467 8.0611 8.0611 8.4761 8.4761 8.8214 8.8214 8.8471 8.8471 8.8587 8.8587 9.0565 9.0565 9.0900 9.0900 9.1366 9.1366 9.1643 9.1643 9.1708 9.1708 9.6633 9.6633 9.7590 9.7590 9.8007 9.8007 10.2952 10.2952 10.4715 10.4715 10.5139 10.5139 11.5011 11.5011 11.5053 11.5053 11.6576 11.6576 11.6840 11.6840 11.7249 11.7249 11.7270 11.7270 11.9519 11.9519 11.9663 11.9663 14.9526 14.9526 15.0311 15.0311 15.0360 15.0360 15.9844 15.9844 16.2670 16.2670 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 0.9978 0.9978 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17209 PWs) bands (ev): -81.7468 -81.7468 -81.7462 -81.7462 -81.7462 -81.7462 -81.7461 -81.7461 -47.4692 -47.4692 -47.4676 -47.4676 -47.4672 -47.4672 -47.4651 -47.4651 -45.8005 -45.8005 -45.7969 -45.7969 -45.7930 -45.7930 -45.7927 -45.7927 -45.6678 -45.6678 -45.6677 -45.6677 -45.6649 -45.6649 -45.6648 -45.6648 -5.0865 -5.0865 -3.6144 -3.6144 -3.2084 -3.2084 -3.2022 -3.2022 -3.1974 -3.1974 -3.0761 -3.0761 -2.8794 -2.8794 -2.8745 -2.8745 2.9428 2.9428 3.2047 3.2047 3.2337 3.2337 3.2740 3.2740 3.4214 3.4214 3.4554 3.4554 3.5152 3.5152 3.5586 3.5586 3.8981 3.8981 4.2803 4.2803 4.3203 4.3203 4.3561 4.3561 4.6005 4.6005 4.6548 4.6548 4.7668 4.7668 6.3043 6.3043 6.4461 6.4461 6.4599 6.4599 6.4863 6.4863 6.6179 6.6179 6.8969 6.8969 6.9000 6.9000 7.0072 7.0072 7.0774 7.0774 7.0929 7.0929 7.1118 7.1118 7.2130 7.2130 7.8060 7.8060 7.8388 7.8388 7.8569 7.8569 8.1176 8.1176 8.5219 8.5219 8.8280 8.8280 8.9442 8.9442 8.9565 8.9565 8.9848 8.9848 9.0721 9.0721 9.1413 9.1413 9.1431 9.1431 9.1517 9.1517 9.6893 9.6893 9.7965 9.7965 9.8076 9.8076 9.9598 9.9598 10.6030 10.6030 10.6414 10.6414 11.3372 11.3372 11.3691 11.3691 11.3740 11.3740 11.6769 11.6769 11.7046 11.7046 11.7850 11.7850 11.9089 11.9089 11.9309 11.9309 14.8996 14.8996 15.3547 15.3547 15.3582 15.3582 16.2514 16.2515 16.5256 16.5257 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 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 17242 PWs) bands (ev): -81.7468 -81.7468 -81.7466 -81.7466 -81.7465 -81.7465 -81.7463 -81.7463 -47.4689 -47.4689 -47.4678 -47.4678 -47.4671 -47.4671 -47.4656 -47.4656 -45.7997 -45.7997 -45.7968 -45.7968 -45.7941 -45.7941 -45.7928 -45.7928 -45.6678 -45.6678 -45.6671 -45.6671 -45.6656 -45.6656 -45.6649 -45.6649 -4.8307 -4.8307 -3.9024 -3.9024 -3.4138 -3.4138 -3.2212 -3.2212 -3.1723 -3.1723 -3.0430 -3.0430 -2.8874 -2.8874 -2.8741 -2.8741 3.1725 3.1725 3.2411 3.2411 3.2943 3.2943 3.4058 3.4058 3.4639 3.4639 3.5368 3.5368 3.5818 3.5818 3.6532 3.6532 3.9500 3.9500 4.2696 4.2696 4.4367 4.4367 4.5577 4.5577 4.8916 4.8916 4.9351 4.9351 5.0439 5.0439 5.8962 5.8962 6.1080 6.1080 6.2247 6.2247 6.2445 6.2445 6.5322 6.5322 6.5739 6.5739 6.7734 6.7734 6.8594 6.8594 7.0360 7.0360 7.1727 7.1727 7.2276 7.2276 7.3712 7.3712 7.5075 7.5075 7.8995 7.8995 7.9383 7.9383 8.0538 8.0538 8.1764 8.1764 8.6940 8.6940 8.8658 8.8658 8.9286 8.9286 9.1024 9.1024 9.1505 9.1505 9.1995 9.1995 9.2399 9.2399 9.2670 9.2670 9.6668 9.6668 9.7874 9.7874 9.8504 9.8504 9.9443 9.9443 10.3149 10.3149 10.5199 10.5199 10.9703 10.9703 11.0747 11.0747 11.2363 11.2363 11.3763 11.3763 11.4279 11.4279 11.5200 11.5200 11.5717 11.5717 11.8680 11.8680 15.6688 15.6688 16.0454 16.0454 16.1690 16.1690 16.5822 16.5822 16.9584 16.9584 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17226 PWs) bands (ev): -81.7466 -81.7466 -81.7465 -81.7465 -81.7465 -81.7465 -81.7461 -81.7461 -47.4688 -47.4688 -47.4677 -47.4677 -47.4669 -47.4669 -47.4657 -47.4657 -45.7994 -45.7994 -45.7962 -45.7962 -45.7950 -45.7950 -45.7926 -45.7926 -45.6678 -45.6678 -45.6665 -45.6665 -45.6662 -45.6662 -45.6648 -45.6648 -4.6483 -4.6483 -4.1162 -4.1162 -3.5226 -3.5226 -3.1685 -3.1685 -3.1522 -3.1522 -2.9761 -2.9761 -2.9333 -2.9333 -2.9007 -2.9007 3.1895 3.1895 3.2669 3.2669 3.3105 3.3105 3.4524 3.4524 3.5323 3.5323 3.5729 3.5729 3.6052 3.6052 3.7542 3.7542 4.0663 4.0663 4.2705 4.2705 4.3983 4.3983 4.4940 4.4940 4.9893 4.9893 5.0199 5.0199 5.4035 5.4035 5.6657 5.6657 5.9574 5.9574 5.9696 5.9696 6.3339 6.3339 6.4502 6.4502 6.5710 6.5710 6.7015 6.7015 6.8826 6.8826 6.9824 6.9824 7.1416 7.1416 7.3141 7.3141 7.4884 7.4884 7.5456 7.5456 7.5581 7.5581 7.9606 7.9606 8.0012 8.0012 8.0136 8.0136 8.4997 8.4997 8.9393 8.9393 8.9547 8.9547 9.1245 9.1245 9.2569 9.2569 9.2964 9.2964 9.3046 9.3046 9.3825 9.3825 9.6536 9.6536 9.8017 9.8017 9.8193 9.8193 10.1494 10.1494 10.1804 10.1804 10.2760 10.2760 10.8561 10.8561 11.0532 11.0532 11.1626 11.1626 11.1828 11.1828 11.2856 11.2856 11.3976 11.3976 11.5021 11.5021 11.7810 11.7810 15.9915 15.9915 16.5200 16.5200 16.7020 16.7021 16.7131 16.7131 16.9249 16.9250 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 17244 PWs) bands (ev): -81.7471 -81.7471 -81.7468 -81.7468 -81.7463 -81.7463 -81.7460 -81.7460 -47.4691 -47.4691 -47.4676 -47.4676 -47.4673 -47.4673 -47.4654 -47.4654 -45.8001 -45.8001 -45.7967 -45.7967 -45.7940 -45.7940 -45.7926 -45.7926 -45.6679 -45.6679 -45.6673 -45.6673 -45.6654 -45.6654 -45.6648 -45.6648 -4.9389 -4.9389 -3.7925 -3.7925 -3.4457 -3.4457 -3.1161 -3.1161 -3.0636 -3.0636 -3.0275 -3.0275 -3.0163 -3.0163 -2.8639 -2.8639 3.1680 3.1680 3.2285 3.2285 3.2825 3.2825 3.3508 3.3508 3.3986 3.3986 3.4745 3.4745 3.5312 3.5312 3.5883 3.5883 3.8769 3.8769 4.2639 4.2639 4.4603 4.4603 4.6447 4.6447 4.6931 4.6931 4.7394 4.7394 4.9478 4.9478 5.9339 5.9339 6.2256 6.2256 6.2439 6.2439 6.5513 6.5513 6.6929 6.6929 6.7478 6.7478 6.7687 6.7687 6.9056 6.9056 6.9167 6.9167 7.0270 7.0270 7.1966 7.1966 7.2586 7.2586 7.6998 7.6998 7.8732 7.8732 8.0355 8.0355 8.0996 8.0996 8.3883 8.3883 8.6156 8.6156 8.9115 8.9115 8.9174 8.9174 9.0724 9.0724 9.1163 9.1163 9.2088 9.2088 9.2376 9.2376 9.2802 9.2802 9.6517 9.6517 9.7320 9.7320 9.8640 9.8640 10.0500 10.0500 10.2004 10.2004 10.5710 10.5710 11.2477 11.2477 11.2833 11.2833 11.3081 11.3081 11.4011 11.4011 11.5887 11.5887 11.6028 11.6028 11.6768 11.6768 11.7329 11.7329 15.5219 15.5219 15.6085 15.6085 15.6629 15.6629 16.6151 16.6151 16.7612 16.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17217 PWs) bands (ev): -81.7467 -81.7467 -81.7464 -81.7464 -81.7463 -81.7463 -81.7462 -81.7462 -47.4689 -47.4689 -47.4674 -47.4674 -47.4673 -47.4673 -47.4655 -47.4655 -45.7999 -45.7999 -45.7963 -45.7963 -45.7946 -45.7946 -45.7924 -45.7924 -45.6680 -45.6680 -45.6669 -45.6669 -45.6658 -45.6658 -45.6646 -45.6646 -4.8261 -4.8261 -4.0319 -4.0319 -3.2833 -3.2833 -3.1160 -3.1160 -3.1053 -3.1053 -2.9893 -2.9893 -2.9861 -2.9861 -2.9832 -2.9832 3.2172 3.2172 3.2290 3.2290 3.2919 3.2919 3.3594 3.3594 3.3958 3.3958 3.5430 3.5430 3.5916 3.5916 3.6354 3.6354 3.8325 3.8325 4.4350 4.4350 4.5427 4.5427 4.5701 4.5701 4.7889 4.7889 4.7996 4.7996 5.0207 5.0207 6.0680 6.0680 6.0697 6.0697 6.1235 6.1235 6.2845 6.2845 6.2894 6.2894 6.5387 6.5387 6.7237 6.7237 7.0378 7.0378 7.0683 7.0683 7.3071 7.3071 7.3114 7.3114 7.4022 7.4022 7.4182 7.4182 7.7087 7.7087 8.0391 8.0391 8.0580 8.0580 8.2770 8.2770 8.8791 8.8791 8.8852 8.8852 9.0151 9.0151 9.0860 9.0860 9.1679 9.1679 9.2358 9.2358 9.2912 9.2912 9.3025 9.3025 9.6476 9.6476 9.7544 9.7544 9.8158 9.8158 10.0300 10.0300 10.1161 10.1161 10.1695 10.1695 11.0982 11.0982 11.3008 11.3008 11.3038 11.3038 11.3333 11.3333 11.4389 11.4389 11.4478 11.4478 11.8520 11.8520 11.8547 11.8547 15.5998 15.5998 15.9091 15.9091 15.9131 15.9131 16.1640 16.1640 16.6313 16.6313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17242 PWs) bands (ev): -81.7468 -81.7468 -81.7466 -81.7466 -81.7465 -81.7465 -81.7463 -81.7463 -47.4689 -47.4689 -47.4678 -47.4678 -47.4671 -47.4671 -47.4656 -47.4656 -45.7997 -45.7997 -45.7968 -45.7968 -45.7941 -45.7941 -45.7927 -45.7927 -45.6678 -45.6678 -45.6672 -45.6672 -45.6656 -45.6656 -45.6649 -45.6649 -4.8307 -4.8307 -3.9024 -3.9024 -3.4138 -3.4138 -3.2212 -3.2212 -3.1723 -3.1723 -3.0430 -3.0430 -2.8874 -2.8874 -2.8741 -2.8741 3.1725 3.1725 3.2411 3.2411 3.2943 3.2943 3.4058 3.4058 3.4639 3.4639 3.5368 3.5368 3.5818 3.5818 3.6532 3.6532 3.9500 3.9500 4.2696 4.2696 4.4367 4.4367 4.5577 4.5577 4.8916 4.8916 4.9351 4.9351 5.0439 5.0439 5.8962 5.8962 6.1080 6.1080 6.2247 6.2247 6.2445 6.2445 6.5322 6.5322 6.5739 6.5739 6.7734 6.7734 6.8594 6.8594 7.0360 7.0360 7.1727 7.1727 7.2276 7.2276 7.3712 7.3712 7.5075 7.5075 7.8995 7.8995 7.9383 7.9383 8.0538 8.0538 8.1764 8.1764 8.6940 8.6940 8.8658 8.8658 8.9286 8.9286 9.1024 9.1024 9.1505 9.1505 9.1995 9.1995 9.2398 9.2398 9.2670 9.2670 9.6668 9.6668 9.7874 9.7874 9.8504 9.8504 9.9443 9.9443 10.3149 10.3149 10.5199 10.5199 10.9703 10.9703 11.0747 11.0747 11.2363 11.2363 11.3763 11.3763 11.4279 11.4279 11.5200 11.5200 11.5717 11.5717 11.8680 11.8680 15.6688 15.6688 16.0454 16.0454 16.1690 16.1690 16.5822 16.5822 16.9584 16.9584 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17258 PWs) bands (ev): -81.7468 -81.7468 -81.7467 -81.7467 -81.7467 -81.7467 -81.7464 -81.7464 -47.4687 -47.4687 -47.4681 -47.4681 -47.4667 -47.4667 -47.4659 -47.4659 -45.7989 -45.7989 -45.7973 -45.7973 -45.7938 -45.7938 -45.7934 -45.7934 -45.6674 -45.6674 -45.6673 -45.6673 -45.6654 -45.6654 -45.6654 -45.6654 -4.6391 -4.6391 -4.0536 -4.0536 -3.2950 -3.2950 -3.2873 -3.2873 -3.2851 -3.2851 -3.2704 -3.2704 -2.8145 -2.8145 -2.8129 -2.8129 3.1521 3.1521 3.2345 3.2345 3.3266 3.3266 3.3401 3.3401 3.5468 3.5468 3.5722 3.5722 3.7703 3.7703 3.9156 3.9156 4.0740 4.0740 4.4092 4.4092 4.4206 4.4206 4.5077 4.5077 4.9032 4.9032 5.3054 5.3054 5.3213 5.3213 5.6042 5.6042 6.0071 6.0071 6.0118 6.0118 6.2360 6.2360 6.3649 6.3649 6.3747 6.3747 6.5604 6.5604 6.7070 6.7070 7.2516 7.2516 7.2734 7.2734 7.3261 7.3261 7.5578 7.5578 7.5891 7.5891 7.6034 7.6034 7.6435 7.6435 7.9464 7.9464 7.9836 7.9836 8.7781 8.7781 8.8453 8.8453 8.8511 8.8511 8.9597 8.9597 9.1869 9.1869 9.1936 9.1936 9.1944 9.1944 9.2084 9.2084 9.8388 9.8388 9.8549 9.8549 9.9460 9.9460 9.9542 9.9542 10.4275 10.4275 10.4325 10.4325 10.6974 10.6974 10.8410 10.8410 10.8466 10.8466 10.9224 10.9224 11.6152 11.6152 11.6508 11.6508 11.6871 11.6871 11.6983 11.6983 15.9797 15.9797 16.7643 16.7643 16.8203 16.8203 16.8215 16.8215 17.2855 17.2855 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 0.0262 0.0262 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17228 PWs) bands (ev): -81.7467 -81.7467 -81.7466 -81.7466 -81.7462 -81.7462 -81.7462 -81.7462 -47.4685 -47.4685 -47.4681 -47.4681 -47.4665 -47.4665 -47.4661 -47.4661 -45.7986 -45.7986 -45.7971 -45.7971 -45.7945 -45.7945 -45.7931 -45.7931 -45.6676 -45.6676 -45.6667 -45.6667 -45.6659 -45.6659 -45.6651 -45.6651 -4.4006 -4.4006 -4.2751 -4.2751 -3.5810 -3.5810 -3.2666 -3.2666 -3.2653 -3.2653 -3.0234 -3.0234 -2.8508 -2.8508 -2.8379 -2.8379 3.1654 3.1654 3.2389 3.2389 3.3044 3.3044 3.4693 3.4693 3.5430 3.5430 3.5786 3.5786 3.8953 3.8953 3.9390 3.9390 4.1444 4.1444 4.2997 4.2997 4.4337 4.4337 4.4584 4.4584 4.8845 4.8845 5.4309 5.4309 5.4450 5.4450 5.8192 5.8192 5.8876 5.8876 5.9130 5.9130 6.1376 6.1376 6.1545 6.1545 6.4010 6.4010 6.5525 6.5525 6.8037 6.8037 7.1253 7.1253 7.3385 7.3385 7.4227 7.4227 7.4844 7.4844 7.5252 7.5252 7.6591 7.6591 7.8104 7.8104 7.8269 7.8269 7.8477 7.8477 8.1390 8.1390 8.8886 8.8886 8.9036 8.9036 9.1800 9.1800 9.2347 9.2347 9.2403 9.2403 9.2686 9.2686 9.3027 9.3027 9.8521 9.8521 9.9035 9.9035 9.9332 9.9332 10.1234 10.1234 10.3568 10.3568 10.4152 10.4152 10.5769 10.5769 10.8019 10.8019 10.8511 10.8511 10.9215 10.9215 11.4041 11.4041 11.4109 11.4109 11.4340 11.4340 11.7675 11.7675 16.3348 16.3348 16.8491 16.8491 17.1250 17.1250 17.1694 17.1694 17.5422 17.5422 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 0.8297 0.8297 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17226 PWs) bands (ev): -81.7466 -81.7466 -81.7465 -81.7465 -81.7465 -81.7465 -81.7461 -81.7461 -47.4688 -47.4688 -47.4678 -47.4678 -47.4670 -47.4670 -47.4657 -47.4657 -45.7994 -45.7994 -45.7962 -45.7962 -45.7950 -45.7950 -45.7926 -45.7926 -45.6678 -45.6678 -45.6665 -45.6665 -45.6662 -45.6662 -45.6648 -45.6648 -4.6483 -4.6483 -4.1162 -4.1162 -3.5226 -3.5226 -3.1685 -3.1685 -3.1522 -3.1522 -2.9761 -2.9761 -2.9333 -2.9333 -2.9007 -2.9007 3.1895 3.1895 3.2669 3.2669 3.3105 3.3105 3.4524 3.4524 3.5323 3.5323 3.5729 3.5729 3.6052 3.6052 3.7542 3.7542 4.0663 4.0663 4.2705 4.2705 4.3983 4.3983 4.4940 4.4940 4.9893 4.9893 5.0199 5.0199 5.4035 5.4035 5.6657 5.6657 5.9574 5.9574 5.9696 5.9696 6.3339 6.3339 6.4502 6.4502 6.5710 6.5710 6.7015 6.7015 6.8826 6.8826 6.9824 6.9824 7.1416 7.1416 7.3141 7.3141 7.4884 7.4884 7.5456 7.5456 7.5581 7.5581 7.9606 7.9606 8.0012 8.0012 8.0136 8.0136 8.4997 8.4997 8.9393 8.9393 8.9547 8.9547 9.1245 9.1245 9.2569 9.2569 9.2964 9.2964 9.3046 9.3046 9.3825 9.3825 9.6536 9.6536 9.8017 9.8017 9.8192 9.8192 10.1493 10.1493 10.1804 10.1804 10.2760 10.2760 10.8561 10.8561 11.0532 11.0532 11.1626 11.1626 11.1828 11.1828 11.2856 11.2856 11.3976 11.3976 11.5021 11.5021 11.7810 11.7810 15.9915 15.9915 16.5199 16.5199 16.7020 16.7021 16.7131 16.7131 16.9249 16.9250 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 17242 PWs) bands (ev): -81.7468 -81.7468 -81.7466 -81.7466 -81.7465 -81.7465 -81.7463 -81.7463 -47.4689 -47.4689 -47.4678 -47.4678 -47.4671 -47.4671 -47.4656 -47.4656 -45.7997 -45.7997 -45.7968 -45.7968 -45.7941 -45.7941 -45.7927 -45.7927 -45.6678 -45.6678 -45.6672 -45.6672 -45.6656 -45.6656 -45.6649 -45.6649 -4.8307 -4.8307 -3.9024 -3.9024 -3.4138 -3.4138 -3.2212 -3.2212 -3.1723 -3.1723 -3.0430 -3.0430 -2.8874 -2.8874 -2.8741 -2.8741 3.1725 3.1725 3.2411 3.2411 3.2943 3.2943 3.4058 3.4058 3.4639 3.4639 3.5368 3.5368 3.5818 3.5818 3.6532 3.6532 3.9500 3.9500 4.2696 4.2696 4.4367 4.4367 4.5577 4.5577 4.8916 4.8916 4.9351 4.9351 5.0439 5.0439 5.8962 5.8962 6.1080 6.1080 6.2247 6.2247 6.2445 6.2445 6.5322 6.5322 6.5739 6.5739 6.7735 6.7735 6.8594 6.8594 7.0360 7.0360 7.1727 7.1727 7.2276 7.2276 7.3712 7.3712 7.5075 7.5075 7.8995 7.8995 7.9383 7.9383 8.0538 8.0538 8.1764 8.1764 8.6940 8.6940 8.8659 8.8659 8.9286 8.9286 9.1024 9.1024 9.1506 9.1506 9.1995 9.1995 9.2398 9.2398 9.2670 9.2670 9.6668 9.6668 9.7874 9.7874 9.8503 9.8503 9.9443 9.9443 10.3149 10.3149 10.5200 10.5200 10.9703 10.9703 11.0747 11.0747 11.2363 11.2363 11.3763 11.3763 11.4279 11.4279 11.5200 11.5200 11.5717 11.5717 11.8680 11.8680 15.6688 15.6688 16.0454 16.0454 16.1690 16.1690 16.5822 16.5822 16.9584 16.9584 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17244 PWs) bands (ev): -81.7471 -81.7471 -81.7468 -81.7468 -81.7463 -81.7463 -81.7460 -81.7460 -47.4690 -47.4690 -47.4676 -47.4676 -47.4673 -47.4673 -47.4654 -47.4654 -45.8001 -45.8001 -45.7967 -45.7967 -45.7940 -45.7940 -45.7926 -45.7926 -45.6679 -45.6679 -45.6673 -45.6673 -45.6654 -45.6654 -45.6648 -45.6648 -4.9389 -4.9389 -3.7925 -3.7925 -3.4457 -3.4457 -3.1161 -3.1161 -3.0636 -3.0636 -3.0275 -3.0275 -3.0163 -3.0163 -2.8639 -2.8639 3.1680 3.1680 3.2285 3.2285 3.2825 3.2825 3.3508 3.3508 3.3986 3.3986 3.4745 3.4745 3.5312 3.5312 3.5883 3.5883 3.8769 3.8769 4.2639 4.2639 4.4603 4.4603 4.6447 4.6447 4.6932 4.6932 4.7394 4.7394 4.9478 4.9478 5.9339 5.9339 6.2256 6.2256 6.2439 6.2439 6.5513 6.5513 6.6929 6.6929 6.7478 6.7478 6.7687 6.7687 6.9056 6.9056 6.9167 6.9167 7.0270 7.0270 7.1966 7.1966 7.2586 7.2586 7.6998 7.6998 7.8732 7.8732 8.0355 8.0355 8.0996 8.0996 8.3883 8.3883 8.6156 8.6156 8.9115 8.9115 8.9174 8.9174 9.0724 9.0724 9.1163 9.1163 9.2088 9.2088 9.2376 9.2376 9.2802 9.2802 9.6517 9.6517 9.7320 9.7320 9.8640 9.8640 10.0500 10.0500 10.2004 10.2004 10.5710 10.5710 11.2477 11.2477 11.2833 11.2833 11.3081 11.3081 11.4011 11.4011 11.5887 11.5887 11.6028 11.6028 11.6768 11.6768 11.7329 11.7329 15.5219 15.5219 15.6085 15.6085 15.6629 15.6629 16.6151 16.6151 16.7612 16.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17276 PWs) bands (ev): -81.7471 -81.7471 -81.7468 -81.7468 -81.7466 -81.7466 -81.7465 -81.7465 -47.4687 -47.4687 -47.4680 -47.4680 -47.4668 -47.4668 -47.4660 -47.4660 -45.7990 -45.7990 -45.7968 -45.7968 -45.7947 -45.7947 -45.7930 -45.7930 -45.6677 -45.6677 -45.6667 -45.6667 -45.6661 -45.6661 -45.6651 -45.6651 -4.5529 -4.5529 -4.1196 -4.1196 -3.5733 -3.5733 -3.4167 -3.4167 -3.0179 -3.0179 -2.9914 -2.9914 -2.9355 -2.9355 -2.8612 -2.8612 3.1582 3.1582 3.2317 3.2317 3.4229 3.4229 3.4586 3.4586 3.4772 3.4772 3.5878 3.5878 3.8037 3.8037 3.8832 3.8832 4.0787 4.0787 4.1593 4.1593 4.3632 4.3632 4.5522 4.5522 5.0555 5.0555 5.0896 5.0896 5.5145 5.5145 5.6786 5.6786 5.9607 5.9607 6.1571 6.1571 6.1880 6.1880 6.2075 6.2075 6.4023 6.4023 6.6594 6.6594 6.9235 6.9235 6.9434 6.9434 7.1709 7.1709 7.3622 7.3622 7.4383 7.4383 7.5831 7.5831 7.8178 7.8178 7.8440 7.8440 7.8828 7.8828 8.0106 8.0106 8.2556 8.2556 8.4618 8.4618 9.1495 9.1495 9.1620 9.1620 9.2257 9.2257 9.2457 9.2457 9.3320 9.3320 9.3746 9.3746 9.7704 9.7704 9.8326 9.8326 9.9239 9.9239 10.0812 10.0812 10.3709 10.3709 10.4572 10.4572 10.7503 10.7503 10.7683 10.7683 10.9699 10.9699 11.0557 11.0557 11.3061 11.3061 11.3930 11.3930 11.5348 11.5348 11.5969 11.5969 16.4334 16.4334 16.5669 16.5669 17.0658 17.0658 17.1388 17.1388 17.4719 17.4719 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 0.6334 0.6334 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17226 PWs) bands (ev): -81.7466 -81.7466 -81.7465 -81.7465 -81.7464 -81.7464 -81.7461 -81.7461 -47.4687 -47.4687 -47.4678 -47.4678 -47.4670 -47.4670 -47.4657 -47.4657 -45.7994 -45.7994 -45.7962 -45.7962 -45.7950 -45.7950 -45.7926 -45.7926 -45.6678 -45.6678 -45.6665 -45.6665 -45.6662 -45.6662 -45.6648 -45.6648 -4.6483 -4.6483 -4.1162 -4.1162 -3.5226 -3.5226 -3.1685 -3.1685 -3.1523 -3.1523 -2.9761 -2.9761 -2.9333 -2.9333 -2.9007 -2.9007 3.1895 3.1895 3.2669 3.2669 3.3105 3.3105 3.4524 3.4524 3.5323 3.5323 3.5729 3.5729 3.6052 3.6052 3.7542 3.7542 4.0663 4.0663 4.2705 4.2705 4.3983 4.3983 4.4940 4.4940 4.9893 4.9893 5.0199 5.0199 5.4035 5.4035 5.6657 5.6657 5.9574 5.9574 5.9696 5.9696 6.3339 6.3339 6.4502 6.4502 6.5710 6.5710 6.7015 6.7015 6.8826 6.8826 6.9824 6.9824 7.1416 7.1416 7.3141 7.3141 7.4884 7.4884 7.5456 7.5456 7.5581 7.5581 7.9606 7.9606 8.0012 8.0012 8.0136 8.0136 8.4997 8.4997 8.9393 8.9393 8.9547 8.9547 9.1245 9.1245 9.2569 9.2569 9.2964 9.2964 9.3046 9.3046 9.3825 9.3825 9.6536 9.6536 9.8017 9.8017 9.8192 9.8192 10.1493 10.1493 10.1804 10.1804 10.2760 10.2760 10.8561 10.8561 11.0532 11.0532 11.1626 11.1626 11.1828 11.1828 11.2856 11.2856 11.3976 11.3976 11.5021 11.5021 11.7810 11.7810 15.9915 15.9915 16.5199 16.5199 16.7021 16.7021 16.7131 16.7131 16.9249 16.9251 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 17276 PWs) bands (ev): -81.7471 -81.7471 -81.7468 -81.7468 -81.7466 -81.7466 -81.7465 -81.7465 -47.4687 -47.4687 -47.4680 -47.4680 -47.4668 -47.4668 -47.4660 -47.4660 -45.7990 -45.7990 -45.7968 -45.7968 -45.7947 -45.7947 -45.7930 -45.7930 -45.6677 -45.6677 -45.6667 -45.6667 -45.6661 -45.6661 -45.6650 -45.6650 -4.5529 -4.5529 -4.1196 -4.1196 -3.5733 -3.5733 -3.4167 -3.4167 -3.0179 -3.0179 -2.9914 -2.9914 -2.9355 -2.9355 -2.8612 -2.8612 3.1582 3.1582 3.2317 3.2317 3.4229 3.4229 3.4586 3.4586 3.4772 3.4772 3.5878 3.5878 3.8037 3.8037 3.8832 3.8832 4.0787 4.0787 4.1593 4.1593 4.3632 4.3632 4.5522 4.5522 5.0555 5.0555 5.0896 5.0896 5.5145 5.5145 5.6786 5.6786 5.9607 5.9607 6.1571 6.1571 6.1880 6.1880 6.2075 6.2075 6.4023 6.4023 6.6594 6.6594 6.9235 6.9235 6.9434 6.9434 7.1709 7.1709 7.3622 7.3622 7.4383 7.4383 7.5831 7.5831 7.8178 7.8178 7.8440 7.8440 7.8828 7.8828 8.0106 8.0106 8.2556 8.2556 8.4618 8.4618 9.1495 9.1495 9.1620 9.1620 9.2257 9.2257 9.2457 9.2457 9.3320 9.3320 9.3746 9.3746 9.7704 9.7704 9.8326 9.8326 9.9238 9.9238 10.0812 10.0812 10.3709 10.3709 10.4572 10.4572 10.7503 10.7503 10.7683 10.7683 10.9699 10.9699 11.0557 11.0557 11.3061 11.3061 11.3930 11.3930 11.5348 11.5348 11.5969 11.5969 16.4334 16.4334 16.5669 16.5669 17.0658 17.0658 17.1388 17.1388 17.4719 17.4719 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 0.6335 0.6335 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17228 PWs) bands (ev): -81.7467 -81.7467 -81.7466 -81.7466 -81.7463 -81.7463 -81.7462 -81.7462 -47.4685 -47.4685 -47.4681 -47.4681 -47.4665 -47.4665 -47.4661 -47.4661 -45.7986 -45.7986 -45.7971 -45.7971 -45.7945 -45.7945 -45.7931 -45.7931 -45.6676 -45.6676 -45.6667 -45.6667 -45.6659 -45.6659 -45.6651 -45.6651 -4.4006 -4.4006 -4.2751 -4.2751 -3.5810 -3.5810 -3.2666 -3.2666 -3.2653 -3.2653 -3.0234 -3.0234 -2.8508 -2.8508 -2.8379 -2.8379 3.1654 3.1654 3.2389 3.2389 3.3044 3.3044 3.4693 3.4693 3.5430 3.5430 3.5786 3.5786 3.8953 3.8953 3.9390 3.9390 4.1444 4.1444 4.2997 4.2997 4.4337 4.4337 4.4584 4.4584 4.8845 4.8845 5.4309 5.4309 5.4450 5.4450 5.8192 5.8192 5.8876 5.8876 5.9130 5.9130 6.1376 6.1376 6.1545 6.1545 6.4010 6.4010 6.5525 6.5525 6.8037 6.8037 7.1253 7.1253 7.3385 7.3385 7.4227 7.4227 7.4844 7.4844 7.5252 7.5252 7.6591 7.6591 7.8104 7.8104 7.8269 7.8269 7.8477 7.8477 8.1390 8.1390 8.8886 8.8886 8.9036 8.9036 9.1800 9.1800 9.2347 9.2347 9.2403 9.2403 9.2686 9.2686 9.3027 9.3027 9.8522 9.8522 9.9035 9.9035 9.9331 9.9331 10.1234 10.1234 10.3568 10.3568 10.4152 10.4152 10.5769 10.5769 10.8019 10.8019 10.8511 10.8511 10.9215 10.9215 11.4041 11.4041 11.4109 11.4109 11.4340 11.4340 11.7675 11.7675 16.3348 16.3348 16.8491 16.8491 17.1250 17.1250 17.1694 17.1694 17.5422 17.5422 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 0.8297 0.8297 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3783 ev ! total energy = -1536.47246826 Ry Harris-Foulkes estimate = -1536.47246826 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1379.54126923 Ry hartree contribution = 771.29656876 Ry xc contribution = -247.23561016 Ry ewald contribution = -680.99171907 Ry smearing contrib. (-TS) = -0.00043855 Ry convergence has been achieved in 14 iterations Writing output data file Co2CuS4.save init_run : 6.36s CPU 6.50s WALL ( 1 calls) electrons : 272.84s CPU 274.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 6.05s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 235.82s CPU 237.55s WALL ( 15 calls) sum_band : 34.52s CPU 34.85s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 2.47s CPU 2.50s WALL ( 15 calls) mix_rho : 0.08s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.66s WALL ( 589 calls) cegterg : 225.55s CPU 227.17s WALL ( 285 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.64s WALL ( 285 calls) addusdens : 0.76s CPU 0.77s WALL ( 15 calls) Called by *egterg: h_psi : 143.20s CPU 144.70s WALL ( 1010 calls) s_psi : 16.38s CPU 16.35s WALL ( 1010 calls) g_psi : 0.20s CPU 0.20s WALL ( 706 calls) cdiaghg : 44.80s CPU 44.89s WALL ( 972 calls) cegterg:over : 9.47s CPU 9.49s WALL ( 706 calls) cegterg:upda : 6.62s CPU 6.65s WALL ( 706 calls) cegterg:last : 3.31s CPU 3.29s WALL ( 285 calls) cdiaghg:chol : 1.76s CPU 1.81s WALL ( 972 calls) cdiaghg:inve : 1.46s CPU 1.44s WALL ( 972 calls) cdiaghg:para : 3.08s CPU 3.10s WALL ( 1944 calls) Called by h_psi: h_psi:vloc : 111.74s CPU 113.26s WALL ( 1010 calls) h_psi:vnl : 31.06s CPU 31.10s WALL ( 1010 calls) add_vuspsi : 16.41s CPU 16.35s WALL ( 1010 calls) General routines calbec : 20.68s CPU 20.84s WALL ( 1295 calls) fft : 0.15s CPU 0.16s WALL ( 287 calls) fftw : 130.56s CPU 132.39s WALL ( 544288 calls) Parallel routines fft_scatter : 84.71s CPU 86.36s WALL ( 544575 calls) PWSCF : 4m51.46s CPU 4m56.37s WALL This run was terminated on: 10:27: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=