Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:58:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 14 2218 2218 316 Max 54 54 15 2225 2225 323 Sum 3877 3877 1069 160021 160021 22995 bravais-lattice index = 14 lattice parameter (alat) = 13.2742 a.u. unit-cell volume = 1653.8990 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.274189 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Ru 16.00 101.07000 Ru( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 160021 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.07 Mb ( 566, 240) NL pseudopotentials 2.50 Mb ( 283, 578) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2224) G-vector shells 0.01 Mb ( 744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.29 Mb ( 566, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 4.23 Mb ( 578, 2, 240) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 199.99665, renormalised to 200.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 87.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 48.3 secs total energy = -2598.33983961 Ry Harris-Foulkes estimate = -2605.66523210 Ry estimated scf accuracy < 8.72024654 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 3.2 total cpu time spent up to now is 81.6 secs total energy = -2595.45178999 Ry Harris-Foulkes estimate = -2620.24445042 Ry estimated scf accuracy < 91.03249589 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 114.7 secs total energy = -2602.97312354 Ry Harris-Foulkes estimate = -2607.38403796 Ry estimated scf accuracy < 16.82162422 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 138.3 secs total energy = -2604.30378887 Ry Harris-Foulkes estimate = -2604.92002535 Ry estimated scf accuracy < 2.82941913 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.1 total cpu time spent up to now is 159.9 secs total energy = -2604.59094909 Ry Harris-Foulkes estimate = -2604.66234057 Ry estimated scf accuracy < 0.27943269 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.0 total cpu time spent up to now is 188.0 secs total energy = -2604.57959283 Ry Harris-Foulkes estimate = -2604.63645749 Ry estimated scf accuracy < 0.33001310 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.8 total cpu time spent up to now is 209.1 secs total energy = -2604.59408626 Ry Harris-Foulkes estimate = -2604.63928719 Ry estimated scf accuracy < 0.48702717 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.2 secs total energy = -2604.61462746 Ry Harris-Foulkes estimate = -2604.61835834 Ry estimated scf accuracy < 0.01407252 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 4.2 total cpu time spent up to now is 255.9 secs total energy = -2604.61637694 Ry Harris-Foulkes estimate = -2604.61806387 Ry estimated scf accuracy < 0.00908500 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 277.5 secs total energy = -2604.61727752 Ry Harris-Foulkes estimate = -2604.61735068 Ry estimated scf accuracy < 0.00051748 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 1.8 total cpu time spent up to now is 299.2 secs total energy = -2604.61731554 Ry Harris-Foulkes estimate = -2604.61731620 Ry estimated scf accuracy < 0.00000387 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.1 total cpu time spent up to now is 328.3 secs total energy = -2604.61731692 Ry Harris-Foulkes estimate = -2604.61731699 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 351.9 secs total energy = -2604.61731695 Ry Harris-Foulkes estimate = -2604.61731696 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-12, avg # of iterations = 2.0 total cpu time spent up to now is 377.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19891 PWs) bands (ev): -79.4568 -79.4568 -79.4459 -79.4459 -79.4459 -79.4459 -79.4459 -79.4459 -79.4359 -79.4359 -79.4359 -79.4359 -79.4359 -79.4359 -79.4225 -79.4225 -58.4446 -58.4446 -45.1844 -45.1844 -45.1668 -45.1668 -45.1636 -45.1636 -45.1636 -45.1636 -45.1418 -45.1418 -45.1418 -45.1418 -45.1379 -45.1379 -45.1123 -45.1123 -43.4947 -43.4947 -43.4947 -43.4947 -43.4852 -43.4852 -43.4852 -43.4852 -43.4468 -43.4468 -43.4468 -43.4468 -43.4359 -43.4359 -43.4260 -43.4260 -43.4260 -43.4260 -43.4112 -43.4112 -43.3679 -43.3679 -43.3679 -43.3679 -43.3564 -43.3564 -43.3544 -43.3544 -43.3544 -43.3544 -43.3298 -43.3298 -31.0441 -31.0441 -27.8712 -27.8712 -27.8711 -27.8711 -2.8893 -2.8893 -1.6586 -1.6586 -1.6503 -1.6503 -1.6503 -1.6503 -1.3298 -1.3298 -1.3298 -1.3298 -1.1622 -1.1622 -0.8569 -0.8569 5.2287 5.2287 5.6981 5.6981 5.7117 5.7117 5.7117 5.7117 5.7632 5.7632 5.7632 5.7632 5.7679 5.7679 6.9691 6.9691 6.9691 6.9691 7.5606 7.5606 7.5726 7.5726 7.5726 7.5726 7.9938 7.9938 7.9960 7.9960 7.9960 7.9960 8.0691 8.0691 8.0738 8.0738 8.0738 8.0738 8.1956 8.1956 8.1956 8.1956 8.2085 8.2085 8.4965 8.4965 8.5520 8.5520 8.5520 8.5520 9.6505 9.6505 9.7187 9.7187 9.7187 9.7187 9.9361 9.9361 9.9361 9.9361 9.9684 9.9684 10.2697 10.2697 10.3060 10.3060 10.3060 10.3060 10.9108 10.9108 10.9108 10.9108 10.9499 10.9499 10.9642 10.9642 10.9642 10.9642 11.3563 11.3563 11.3563 11.3563 11.5943 11.5943 11.5943 11.5943 11.6026 11.6026 11.6026 11.6026 11.6082 11.6082 11.6937 11.6937 11.7104 11.7104 11.7104 11.7104 11.7308 11.7308 11.7554 11.7554 11.7554 11.7554 11.8116 11.8116 11.8700 11.8700 11.8700 11.8700 11.9079 11.9079 12.0830 12.0830 12.1498 12.1498 12.1498 12.1498 14.1101 14.1101 14.1101 14.1101 14.1677 14.1677 14.3913 14.3913 14.3913 14.3913 14.4515 14.4515 14.6189 14.6189 14.6320 14.6320 14.6320 14.6320 15.0079 15.0079 15.0079 15.0079 16.2749 16.2749 17.1905 17.1905 17.6410 17.6410 17.6863 17.6863 17.6863 17.6863 17.7516 17.7516 17.7516 17.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 19945 PWs) bands (ev): -79.4572 -79.4572 -79.4461 -79.4461 -79.4461 -79.4461 -79.4460 -79.4460 -79.4356 -79.4356 -79.4354 -79.4354 -79.4354 -79.4354 -79.4252 -79.4252 -58.4446 -58.4446 -45.1857 -45.1857 -45.1665 -45.1665 -45.1635 -45.1635 -45.1633 -45.1633 -45.1418 -45.1418 -45.1416 -45.1416 -45.1376 -45.1376 -45.1129 -45.1129 -43.4949 -43.4949 -43.4947 -43.4947 -43.4856 -43.4856 -43.4852 -43.4852 -43.4474 -43.4474 -43.4473 -43.4473 -43.4357 -43.4357 -43.4259 -43.4259 -43.4256 -43.4256 -43.4101 -43.4101 -43.3688 -43.3688 -43.3680 -43.3680 -43.3558 -43.3558 -43.3551 -43.3551 -43.3545 -43.3545 -43.3297 -43.3297 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.7340 -2.7340 -1.8373 -1.8373 -1.6416 -1.6416 -1.6388 -1.6388 -1.3577 -1.3577 -1.3545 -1.3545 -1.1604 -1.1604 -0.9241 -0.9241 5.4620 5.4620 5.7884 5.7884 5.8413 5.8413 5.8444 5.8444 5.9645 5.9645 5.9662 5.9662 6.0389 6.0389 6.9533 6.9533 6.9539 6.9539 7.3245 7.3245 7.5222 7.5222 7.5319 7.5319 7.8080 7.8080 7.8097 7.8097 7.8505 7.8505 7.8683 7.8683 8.0130 8.0130 8.0146 8.0146 8.1175 8.1175 8.1175 8.1175 8.2101 8.2101 8.3505 8.3505 8.3762 8.3762 8.4037 8.4037 9.7699 9.7699 9.7736 9.7736 9.8745 9.8745 9.9076 9.9076 9.9199 9.9199 9.9755 9.9755 10.3665 10.3665 10.4034 10.4034 10.4727 10.4727 10.7560 10.7560 10.7836 10.7836 10.9472 10.9472 10.9632 10.9632 11.0114 11.0114 11.2973 11.2973 11.3378 11.3378 11.3516 11.3516 11.4232 11.4232 11.4264 11.4264 11.4543 11.4543 11.4697 11.4697 11.6775 11.6775 11.6810 11.6810 11.7283 11.7283 11.8179 11.8179 11.8533 11.8533 11.9069 11.9069 11.9176 11.9176 11.9659 11.9659 12.1068 12.1068 12.2772 12.2772 12.3030 12.3030 12.3220 12.3220 12.3461 12.3461 13.8275 13.8275 13.8587 13.8587 13.8903 13.8903 13.9770 13.9770 14.1688 14.1688 14.2056 14.2056 14.2379 14.2379 14.3520 14.3520 14.3555 14.3555 15.0675 15.0675 15.0941 15.0941 16.9980 16.9980 17.4752 17.4752 17.8417 17.8417 17.9323 17.9323 17.9349 17.9349 18.4723 18.4723 18.4876 18.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 19962 PWs) bands (ev): -79.4580 -79.4580 -79.4467 -79.4467 -79.4457 -79.4457 -79.4457 -79.4457 -79.4356 -79.4356 -79.4356 -79.4356 -79.4353 -79.4353 -79.4247 -79.4247 -58.4446 -58.4446 -45.1860 -45.1860 -45.1664 -45.1664 -45.1635 -45.1635 -45.1630 -45.1630 -45.1417 -45.1417 -45.1414 -45.1414 -45.1373 -45.1373 -45.1136 -45.1136 -43.4951 -43.4951 -43.4948 -43.4948 -43.4856 -43.4856 -43.4850 -43.4850 -43.4477 -43.4477 -43.4475 -43.4475 -43.4357 -43.4357 -43.4259 -43.4259 -43.4252 -43.4252 -43.4091 -43.4091 -43.3694 -43.3694 -43.3679 -43.3679 -43.3571 -43.3571 -43.3549 -43.3549 -43.3540 -43.3540 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.4097 -2.4097 -2.2065 -2.2065 -1.6248 -1.6248 -1.6240 -1.6240 -1.3889 -1.3889 -1.3814 -1.3814 -1.0770 -1.0770 -1.0536 -1.0536 5.7342 5.7342 6.0135 6.0135 6.0415 6.0415 6.0452 6.0452 6.2025 6.2025 6.2037 6.2037 6.2889 6.2889 6.9562 6.9562 6.9590 6.9590 6.9842 6.9842 7.2488 7.2488 7.2607 7.2607 7.6617 7.6617 7.6899 7.6899 7.6913 7.6913 7.7689 7.7689 7.8476 7.8476 7.9542 7.9542 7.9594 7.9594 8.0768 8.0768 8.0788 8.0788 8.2469 8.2469 8.2689 8.2689 8.4412 8.4412 9.8336 9.8336 9.8464 9.8464 9.8703 9.8703 9.8854 9.8854 9.9996 9.9996 10.2288 10.2288 10.3824 10.3824 10.3991 10.3991 10.6403 10.6403 10.7086 10.7086 10.7561 10.7561 10.8999 10.8999 11.0036 11.0036 11.0146 11.0146 11.0900 11.0900 11.2084 11.2084 11.2988 11.2988 11.3740 11.3740 11.4161 11.4161 11.4678 11.4678 11.4748 11.4748 11.5942 11.5942 11.5944 11.5944 11.7988 11.7988 11.8052 11.8052 11.8119 11.8119 11.8806 11.8806 11.9397 11.9397 11.9694 11.9694 12.3792 12.3792 12.6035 12.6035 12.6404 12.6404 12.6994 12.6994 12.7037 12.7037 13.2531 13.2531 13.5079 13.5079 13.5414 13.5414 13.7964 13.7964 13.8102 13.8102 13.8207 13.8207 13.9901 13.9901 14.1455 14.1455 14.1760 14.1760 15.1453 15.1453 15.1915 15.1915 17.4842 17.4842 18.0597 18.0597 18.1543 18.1543 18.3120 18.3120 18.4170 18.4170 18.4254 18.4254 18.6267 18.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 19945 PWs) bands (ev): -79.4572 -79.4572 -79.4461 -79.4461 -79.4461 -79.4461 -79.4460 -79.4460 -79.4356 -79.4356 -79.4354 -79.4354 -79.4354 -79.4354 -79.4252 -79.4252 -58.4446 -58.4446 -45.1857 -45.1857 -45.1665 -45.1665 -45.1635 -45.1635 -45.1633 -45.1633 -45.1418 -45.1418 -45.1416 -45.1416 -45.1376 -45.1376 -45.1129 -45.1129 -43.4949 -43.4949 -43.4947 -43.4947 -43.4856 -43.4856 -43.4852 -43.4852 -43.4474 -43.4474 -43.4473 -43.4473 -43.4357 -43.4357 -43.4259 -43.4259 -43.4256 -43.4256 -43.4101 -43.4101 -43.3688 -43.3688 -43.3680 -43.3680 -43.3558 -43.3558 -43.3551 -43.3551 -43.3545 -43.3545 -43.3297 -43.3297 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.7340 -2.7340 -1.8373 -1.8373 -1.6416 -1.6416 -1.6388 -1.6388 -1.3577 -1.3577 -1.3545 -1.3545 -1.1604 -1.1604 -0.9241 -0.9241 5.4620 5.4620 5.7884 5.7884 5.8413 5.8413 5.8444 5.8444 5.9645 5.9645 5.9662 5.9662 6.0389 6.0389 6.9533 6.9533 6.9539 6.9539 7.3245 7.3245 7.5222 7.5222 7.5319 7.5319 7.8080 7.8080 7.8097 7.8097 7.8505 7.8505 7.8683 7.8683 8.0130 8.0130 8.0146 8.0146 8.1175 8.1175 8.1175 8.1175 8.2101 8.2101 8.3505 8.3505 8.3762 8.3762 8.4037 8.4037 9.7699 9.7699 9.7736 9.7736 9.8745 9.8745 9.9076 9.9076 9.9199 9.9199 9.9755 9.9755 10.3665 10.3665 10.4034 10.4034 10.4727 10.4727 10.7560 10.7560 10.7836 10.7836 10.9472 10.9472 10.9632 10.9632 11.0114 11.0114 11.2973 11.2973 11.3378 11.3378 11.3516 11.3516 11.4233 11.4233 11.4264 11.4264 11.4544 11.4544 11.4697 11.4697 11.6775 11.6775 11.6810 11.6810 11.7283 11.7283 11.8179 11.8179 11.8533 11.8533 11.9069 11.9069 11.9176 11.9176 11.9659 11.9659 12.1068 12.1068 12.2772 12.2772 12.3030 12.3030 12.3220 12.3220 12.3461 12.3461 13.8275 13.8275 13.8587 13.8587 13.8903 13.8903 13.9770 13.9770 14.1688 14.1688 14.2056 14.2056 14.2380 14.2380 14.3520 14.3520 14.3555 14.3555 15.0675 15.0675 15.0941 15.0941 16.9980 16.9980 17.4752 17.4752 17.8417 17.8417 17.9323 17.9323 17.9349 17.9349 18.4723 18.4723 18.4876 18.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 19979 PWs) bands (ev): -79.4580 -79.4580 -79.4462 -79.4462 -79.4462 -79.4462 -79.4459 -79.4459 -79.4357 -79.4357 -79.4356 -79.4356 -79.4355 -79.4355 -79.4253 -79.4253 -58.4446 -58.4446 -45.1859 -45.1859 -45.1665 -45.1665 -45.1637 -45.1637 -45.1631 -45.1631 -45.1419 -45.1419 -45.1414 -45.1414 -45.1375 -45.1375 -45.1133 -45.1133 -43.4949 -43.4949 -43.4948 -43.4948 -43.4854 -43.4854 -43.4854 -43.4854 -43.4477 -43.4477 -43.4472 -43.4472 -43.4357 -43.4357 -43.4258 -43.4258 -43.4257 -43.4257 -43.4098 -43.4098 -43.3687 -43.3687 -43.3683 -43.3683 -43.3558 -43.3558 -43.3553 -43.3553 -43.3546 -43.3546 -43.3296 -43.3296 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.6858 -2.6858 -1.7699 -1.7699 -1.6768 -1.6768 -1.6712 -1.6712 -1.4604 -1.4604 -1.3272 -1.3272 -1.1893 -1.1893 -0.9093 -0.9093 5.5220 5.5220 5.8255 5.8255 5.8977 5.8977 5.9013 5.9013 5.9984 5.9984 6.1172 6.1172 6.1270 6.1270 6.8677 6.8677 7.0083 7.0083 7.2769 7.2769 7.5311 7.5311 7.5365 7.5365 7.6455 7.6455 7.6550 7.6550 7.8294 7.8294 7.8338 7.8338 7.9393 7.9393 8.0023 8.0023 8.1560 8.1560 8.1881 8.1881 8.1883 8.1883 8.2847 8.2847 8.3563 8.3563 8.3800 8.3800 9.6992 9.6992 9.7609 9.7609 9.8650 9.8650 9.9230 9.9230 9.9266 9.9266 9.9718 9.9718 10.3171 10.3171 10.5204 10.5204 10.5299 10.5299 10.6113 10.6113 10.9037 10.9037 10.9496 10.9496 11.0078 11.0078 11.0403 11.0403 11.1445 11.1445 11.1670 11.1670 11.3657 11.3657 11.4235 11.4235 11.5396 11.5396 11.5443 11.5443 11.6169 11.6169 11.6227 11.6227 11.6566 11.6566 11.7416 11.7416 11.7845 11.7845 11.8142 11.8142 11.8401 11.8401 11.9599 11.9599 11.9972 11.9972 12.0443 12.0443 12.0921 12.0921 12.4027 12.4027 12.4425 12.4425 12.4628 12.4628 13.7430 13.7430 13.8058 13.8058 13.8830 13.8830 13.9082 13.9082 14.0702 14.0702 14.1029 14.1029 14.1325 14.1325 14.4536 14.4536 14.4699 14.4699 14.5654 14.5654 15.2571 15.2571 17.3088 17.3088 17.5757 17.5757 18.1612 18.1612 18.2782 18.2782 18.3433 18.3433 18.3788 18.3788 18.6637 18.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9142 0.9142 0.7048 0.7048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 19980 PWs) bands (ev): -79.4580 -79.4580 -79.4467 -79.4467 -79.4463 -79.4463 -79.4462 -79.4462 -79.4355 -79.4355 -79.4355 -79.4355 -79.4354 -79.4354 -79.4247 -79.4247 -58.4446 -58.4446 -45.1862 -45.1862 -45.1663 -45.1663 -45.1635 -45.1635 -45.1629 -45.1629 -45.1418 -45.1418 -45.1414 -45.1414 -45.1373 -45.1373 -45.1137 -45.1137 -43.4951 -43.4951 -43.4949 -43.4949 -43.4854 -43.4854 -43.4851 -43.4851 -43.4480 -43.4480 -43.4476 -43.4476 -43.4355 -43.4355 -43.4257 -43.4257 -43.4253 -43.4253 -43.4089 -43.4089 -43.3692 -43.3692 -43.3685 -43.3685 -43.3568 -43.3568 -43.3555 -43.3555 -43.3537 -43.3537 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.3967 -2.3967 -2.0260 -2.0260 -1.7612 -1.7612 -1.6630 -1.6630 -1.5091 -1.5091 -1.3513 -1.3513 -1.1223 -1.1223 -0.9783 -0.9783 5.8184 5.8184 5.9795 5.9795 6.1577 6.1577 6.1837 6.1837 6.2949 6.2949 6.4062 6.4062 6.4212 6.4212 6.6681 6.6681 6.9892 6.9892 7.0242 7.0242 7.1757 7.1757 7.2833 7.2833 7.3753 7.3753 7.4062 7.4062 7.7171 7.7171 7.8857 7.8857 7.9139 7.9139 7.9566 7.9566 7.9952 7.9952 8.0959 8.0959 8.1121 8.1121 8.1747 8.1747 8.2291 8.2291 8.3732 8.3732 9.7712 9.7712 9.8269 9.8269 9.8476 9.8476 9.9141 9.9141 9.9746 9.9746 10.0414 10.0414 10.3562 10.3562 10.3892 10.3892 10.7436 10.7436 10.7923 10.7923 10.9217 10.9217 10.9479 10.9479 10.9908 10.9908 11.0299 11.0299 11.0771 11.0771 11.1783 11.1783 11.3601 11.3601 11.3717 11.3717 11.4507 11.4507 11.4813 11.4813 11.5320 11.5320 11.5474 11.5474 11.5577 11.5577 11.6616 11.6616 11.7277 11.7277 11.8248 11.8248 11.9225 11.9225 11.9747 11.9747 12.0961 12.0961 12.2027 12.2027 12.2455 12.2455 12.4857 12.4857 12.8737 12.8737 12.9502 12.9502 13.1569 13.1569 13.5532 13.5532 13.6074 13.6074 13.6543 13.6543 13.7797 13.7797 13.8330 13.8330 13.9768 13.9768 14.1588 14.1588 14.1889 14.1889 14.6873 14.6873 15.2191 15.2191 18.1392 18.1392 18.2131 18.2131 18.6125 18.6125 18.7028 18.7028 18.8415 18.8415 18.8509 18.8509 19.2541 19.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 19981 PWs) bands (ev): -79.4580 -79.4580 -79.4466 -79.4466 -79.4464 -79.4464 -79.4459 -79.4459 -79.4356 -79.4356 -79.4355 -79.4355 -79.4353 -79.4353 -79.4250 -79.4250 -58.4446 -58.4446 -45.1861 -45.1861 -45.1663 -45.1663 -45.1634 -45.1634 -45.1632 -45.1632 -45.1417 -45.1417 -45.1415 -45.1415 -45.1374 -45.1374 -45.1136 -45.1136 -43.4951 -43.4951 -43.4948 -43.4948 -43.4855 -43.4855 -43.4851 -43.4851 -43.4477 -43.4477 -43.4477 -43.4477 -43.4356 -43.4356 -43.4258 -43.4258 -43.4254 -43.4254 -43.4092 -43.4092 -43.3692 -43.3692 -43.3684 -43.3684 -43.3565 -43.3565 -43.3553 -43.3553 -43.3541 -43.3541 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.5051 -2.5051 -1.9595 -1.9595 -1.7822 -1.7822 -1.6250 -1.6250 -1.4178 -1.4178 -1.3844 -1.3844 -1.1026 -1.1026 -0.9910 -0.9910 5.7597 5.7597 5.8933 5.8933 6.0548 6.0548 6.0869 6.0869 6.2000 6.2000 6.2076 6.2076 6.3560 6.3560 6.7516 6.7516 6.9010 6.9010 7.2510 7.2510 7.2907 7.2907 7.3936 7.3936 7.3975 7.3975 7.5206 7.5206 7.7390 7.7390 7.8765 7.8765 7.8949 7.8949 8.0569 8.0569 8.0596 8.0596 8.0635 8.0635 8.1859 8.1859 8.1987 8.1987 8.2175 8.2175 8.3513 8.3513 9.7473 9.7473 9.8287 9.8287 9.8625 9.8625 9.9292 9.9292 9.9686 9.9686 10.0688 10.0688 10.3656 10.3656 10.5485 10.5485 10.6412 10.6412 10.6558 10.6558 10.7775 10.7775 10.9755 10.9755 10.9989 10.9989 11.0621 11.0621 11.1100 11.1100 11.2636 11.2636 11.3443 11.3443 11.3643 11.3643 11.4177 11.4177 11.4648 11.4648 11.5357 11.5357 11.5458 11.5458 11.5854 11.5854 11.6565 11.6565 11.8839 11.8839 11.9048 11.9048 11.9377 11.9377 11.9719 11.9719 12.0020 12.0020 12.1205 12.1205 12.2465 12.2465 12.3882 12.3882 12.7430 12.7430 12.8152 12.8152 13.4095 13.4095 13.6681 13.6681 13.7029 13.7029 13.7132 13.7132 13.8145 13.8145 13.8702 13.8702 13.9470 13.9470 14.1305 14.1305 14.3096 14.3096 14.8716 14.8716 15.1225 15.1225 17.8514 17.8514 18.1227 18.1227 18.1624 18.1624 18.4773 18.4773 18.5817 18.5817 18.7863 18.7863 19.3417 19.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 19962 PWs) bands (ev): -79.4580 -79.4580 -79.4467 -79.4467 -79.4457 -79.4457 -79.4457 -79.4457 -79.4356 -79.4356 -79.4356 -79.4356 -79.4353 -79.4353 -79.4247 -79.4247 -58.4446 -58.4446 -45.1860 -45.1860 -45.1664 -45.1664 -45.1635 -45.1635 -45.1630 -45.1630 -45.1417 -45.1417 -45.1414 -45.1414 -45.1373 -45.1373 -45.1136 -45.1136 -43.4951 -43.4951 -43.4948 -43.4948 -43.4856 -43.4856 -43.4850 -43.4850 -43.4477 -43.4477 -43.4475 -43.4475 -43.4357 -43.4357 -43.4259 -43.4259 -43.4252 -43.4252 -43.4091 -43.4091 -43.3694 -43.3694 -43.3679 -43.3679 -43.3571 -43.3571 -43.3549 -43.3549 -43.3540 -43.3540 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.4097 -2.4097 -2.2065 -2.2065 -1.6248 -1.6248 -1.6240 -1.6240 -1.3889 -1.3889 -1.3814 -1.3814 -1.0770 -1.0770 -1.0536 -1.0536 5.7342 5.7342 6.0136 6.0136 6.0415 6.0415 6.0452 6.0452 6.2026 6.2026 6.2037 6.2037 6.2889 6.2889 6.9562 6.9562 6.9590 6.9590 6.9842 6.9842 7.2488 7.2488 7.2607 7.2607 7.6618 7.6618 7.6899 7.6899 7.6913 7.6913 7.7689 7.7689 7.8476 7.8476 7.9542 7.9542 7.9594 7.9594 8.0768 8.0768 8.0788 8.0788 8.2469 8.2469 8.2689 8.2689 8.4412 8.4412 9.8336 9.8336 9.8464 9.8464 9.8703 9.8703 9.8853 9.8853 9.9996 9.9996 10.2288 10.2288 10.3824 10.3824 10.3991 10.3991 10.6403 10.6403 10.7086 10.7086 10.7561 10.7561 10.8999 10.8999 11.0036 11.0036 11.0146 11.0146 11.0900 11.0900 11.2084 11.2084 11.2988 11.2988 11.3740 11.3740 11.4161 11.4161 11.4678 11.4678 11.4748 11.4748 11.5942 11.5942 11.5944 11.5944 11.7988 11.7988 11.8052 11.8052 11.8119 11.8119 11.8806 11.8806 11.9397 11.9397 11.9694 11.9694 12.3792 12.3792 12.6034 12.6034 12.6403 12.6403 12.6994 12.6994 12.7037 12.7037 13.2530 13.2530 13.5079 13.5079 13.5414 13.5414 13.7964 13.7964 13.8102 13.8102 13.8207 13.8207 13.9902 13.9902 14.1456 14.1456 14.1760 14.1760 15.1453 15.1453 15.1915 15.1915 17.4842 17.4842 18.0597 18.0597 18.1543 18.1543 18.3120 18.3120 18.4170 18.4170 18.4254 18.4254 18.6267 18.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 19980 PWs) bands (ev): -79.4580 -79.4580 -79.4467 -79.4467 -79.4463 -79.4463 -79.4462 -79.4462 -79.4355 -79.4355 -79.4355 -79.4355 -79.4354 -79.4354 -79.4247 -79.4247 -58.4446 -58.4446 -45.1862 -45.1862 -45.1663 -45.1663 -45.1635 -45.1635 -45.1629 -45.1629 -45.1418 -45.1418 -45.1414 -45.1414 -45.1373 -45.1373 -45.1137 -45.1137 -43.4951 -43.4951 -43.4949 -43.4949 -43.4854 -43.4854 -43.4852 -43.4852 -43.4480 -43.4480 -43.4476 -43.4476 -43.4355 -43.4355 -43.4257 -43.4257 -43.4253 -43.4253 -43.4089 -43.4089 -43.3692 -43.3692 -43.3685 -43.3685 -43.3568 -43.3568 -43.3555 -43.3555 -43.3537 -43.3537 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.3967 -2.3967 -2.0260 -2.0260 -1.7612 -1.7612 -1.6630 -1.6630 -1.5091 -1.5091 -1.3513 -1.3513 -1.1223 -1.1223 -0.9783 -0.9783 5.8184 5.8184 5.9795 5.9795 6.1577 6.1577 6.1837 6.1837 6.2948 6.2948 6.4062 6.4062 6.4212 6.4212 6.6681 6.6681 6.9892 6.9892 7.0242 7.0242 7.1757 7.1757 7.2833 7.2833 7.3753 7.3753 7.4062 7.4062 7.7171 7.7171 7.8857 7.8857 7.9139 7.9139 7.9566 7.9566 7.9952 7.9952 8.0959 8.0959 8.1121 8.1121 8.1747 8.1747 8.2291 8.2291 8.3732 8.3732 9.7712 9.7712 9.8269 9.8269 9.8476 9.8476 9.9140 9.9140 9.9746 9.9746 10.0414 10.0414 10.3562 10.3562 10.3892 10.3892 10.7436 10.7436 10.7923 10.7923 10.9217 10.9217 10.9479 10.9479 10.9908 10.9908 11.0299 11.0299 11.0771 11.0771 11.1783 11.1783 11.3601 11.3601 11.3717 11.3717 11.4507 11.4507 11.4813 11.4813 11.5320 11.5320 11.5474 11.5474 11.5577 11.5577 11.6616 11.6616 11.7277 11.7277 11.8248 11.8248 11.9225 11.9225 11.9747 11.9747 12.0961 12.0961 12.2027 12.2027 12.2455 12.2455 12.4857 12.4857 12.8737 12.8737 12.9502 12.9502 13.1569 13.1569 13.5532 13.5532 13.6074 13.6074 13.6543 13.6543 13.7797 13.7797 13.8330 13.8330 13.9768 13.9768 14.1588 14.1588 14.1889 14.1889 14.6873 14.6873 15.2191 15.2191 18.1392 18.1392 18.2132 18.2132 18.6125 18.6125 18.7028 18.7028 18.8415 18.8415 18.8509 18.8509 19.2538 19.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3072 0.3072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 20094 PWs) bands (ev): -79.4589 -79.4589 -79.4474 -79.4474 -79.4471 -79.4471 -79.4471 -79.4471 -79.4366 -79.4366 -79.4355 -79.4355 -79.4355 -79.4355 -79.4254 -79.4254 -58.4446 -58.4446 -45.1865 -45.1865 -45.1663 -45.1663 -45.1637 -45.1637 -45.1629 -45.1629 -45.1422 -45.1422 -45.1415 -45.1415 -45.1374 -45.1374 -45.1142 -45.1142 -43.4952 -43.4952 -43.4951 -43.4951 -43.4855 -43.4855 -43.4854 -43.4854 -43.4485 -43.4485 -43.4476 -43.4476 -43.4356 -43.4356 -43.4257 -43.4257 -43.4254 -43.4254 -43.4087 -43.4087 -43.3693 -43.3693 -43.3689 -43.3689 -43.3573 -43.3573 -43.3560 -43.3560 -43.3533 -43.3533 -43.3295 -43.3295 -31.0442 -31.0442 -27.8713 -27.8713 -27.8712 -27.8712 -2.3139 -2.3139 -1.9832 -1.9832 -1.7030 -1.7030 -1.6973 -1.6973 -1.6918 -1.6918 -1.3247 -1.3247 -1.2158 -1.2158 -0.9202 -0.9202 5.7827 5.7827 6.1703 6.1703 6.2841 6.2841 6.3287 6.3287 6.3311 6.3311 6.4719 6.4719 6.7977 6.7977 6.8168 6.8168 6.8205 6.8205 6.8255 6.8255 7.0517 7.0517 7.1887 7.1887 7.1970 7.1970 7.2776 7.2776 7.7582 7.7582 7.8443 7.8443 7.8495 7.8495 7.9582 7.9582 8.0090 8.0090 8.0455 8.0455 8.0541 8.0541 8.1091 8.1091 8.3410 8.3410 8.3503 8.3503 9.6958 9.6958 9.8208 9.8208 9.8287 9.8287 9.9187 9.9187 9.9241 9.9241 9.9901 9.9901 10.3074 10.3074 10.3268 10.3268 10.8901 10.8901 10.9119 10.9119 10.9123 10.9123 10.9534 10.9534 10.9748 10.9748 10.9785 10.9785 11.0513 11.0513 11.2262 11.2262 11.3898 11.3898 11.4219 11.4219 11.4241 11.4241 11.4465 11.4465 11.4995 11.4995 11.5316 11.5316 11.6146 11.6146 11.7001 11.7001 11.7529 11.7529 11.7542 11.7542 11.7856 11.7856 11.8698 11.8698 12.0220 12.0220 12.0728 12.0728 12.3130 12.3130 12.6967 12.6967 12.9154 12.9154 13.2558 13.2558 13.2764 13.2764 13.3037 13.3037 13.3847 13.3847 13.3930 13.3930 13.9930 13.9930 13.9934 13.9934 13.9987 13.9987 14.1106 14.1106 14.1936 14.1936 14.2289 14.2289 15.4263 15.4263 18.2513 18.2513 18.2911 18.2911 18.8580 18.8580 18.8922 18.8922 18.9058 18.9058 19.0645 19.0645 19.3198 19.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 19980 PWs) bands (ev): -79.4580 -79.4580 -79.4467 -79.4467 -79.4463 -79.4463 -79.4462 -79.4462 -79.4355 -79.4355 -79.4355 -79.4355 -79.4354 -79.4354 -79.4247 -79.4247 -58.4446 -58.4446 -45.1862 -45.1862 -45.1663 -45.1663 -45.1635 -45.1635 -45.1629 -45.1629 -45.1418 -45.1418 -45.1414 -45.1414 -45.1373 -45.1373 -45.1137 -45.1137 -43.4951 -43.4951 -43.4949 -43.4949 -43.4854 -43.4854 -43.4852 -43.4852 -43.4480 -43.4480 -43.4476 -43.4476 -43.4355 -43.4355 -43.4257 -43.4257 -43.4253 -43.4253 -43.4089 -43.4089 -43.3692 -43.3692 -43.3685 -43.3685 -43.3568 -43.3568 -43.3555 -43.3555 -43.3537 -43.3537 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.3967 -2.3967 -2.0260 -2.0260 -1.7612 -1.7612 -1.6630 -1.6630 -1.5091 -1.5091 -1.3513 -1.3513 -1.1223 -1.1223 -0.9783 -0.9783 5.8184 5.8184 5.9795 5.9795 6.1577 6.1577 6.1837 6.1837 6.2949 6.2949 6.4062 6.4062 6.4212 6.4212 6.6681 6.6681 6.9892 6.9892 7.0242 7.0242 7.1757 7.1757 7.2833 7.2833 7.3753 7.3753 7.4062 7.4062 7.7171 7.7171 7.8857 7.8857 7.9139 7.9139 7.9566 7.9566 7.9952 7.9952 8.0959 8.0959 8.1121 8.1121 8.1747 8.1747 8.2291 8.2291 8.3732 8.3732 9.7712 9.7712 9.8269 9.8269 9.8476 9.8476 9.9141 9.9141 9.9746 9.9746 10.0414 10.0414 10.3562 10.3562 10.3892 10.3892 10.7436 10.7436 10.7923 10.7923 10.9217 10.9217 10.9479 10.9479 10.9908 10.9908 11.0299 11.0299 11.0771 11.0771 11.1783 11.1783 11.3601 11.3601 11.3717 11.3717 11.4507 11.4507 11.4813 11.4813 11.5320 11.5320 11.5474 11.5474 11.5577 11.5577 11.6616 11.6616 11.7277 11.7277 11.8248 11.8248 11.9225 11.9225 11.9747 11.9747 12.0961 12.0961 12.2027 12.2027 12.2455 12.2455 12.4857 12.4857 12.8737 12.8737 12.9502 12.9502 13.1569 13.1569 13.5532 13.5532 13.6074 13.6074 13.6543 13.6543 13.7797 13.7797 13.8330 13.8330 13.9768 13.9768 14.1588 14.1588 14.1889 14.1889 14.6873 14.6873 15.2191 15.2191 18.1392 18.1392 18.2132 18.2132 18.6125 18.6125 18.7028 18.7028 18.8415 18.8415 18.8509 18.8509 19.2540 19.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3073 0.3073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 19981 PWs) bands (ev): -79.4580 -79.4580 -79.4466 -79.4466 -79.4464 -79.4464 -79.4459 -79.4459 -79.4356 -79.4356 -79.4355 -79.4355 -79.4353 -79.4353 -79.4250 -79.4250 -58.4446 -58.4446 -45.1861 -45.1861 -45.1663 -45.1663 -45.1634 -45.1634 -45.1632 -45.1632 -45.1417 -45.1417 -45.1415 -45.1415 -45.1374 -45.1374 -45.1136 -45.1136 -43.4951 -43.4951 -43.4948 -43.4948 -43.4855 -43.4855 -43.4851 -43.4851 -43.4477 -43.4477 -43.4477 -43.4477 -43.4356 -43.4356 -43.4258 -43.4258 -43.4254 -43.4254 -43.4092 -43.4092 -43.3692 -43.3692 -43.3684 -43.3684 -43.3565 -43.3565 -43.3553 -43.3553 -43.3541 -43.3541 -43.3295 -43.3295 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.5050 -2.5050 -1.9595 -1.9595 -1.7822 -1.7822 -1.6250 -1.6250 -1.4178 -1.4178 -1.3844 -1.3844 -1.1026 -1.1026 -0.9910 -0.9910 5.7597 5.7597 5.8933 5.8933 6.0548 6.0548 6.0869 6.0869 6.2001 6.2001 6.2076 6.2076 6.3560 6.3560 6.7515 6.7515 6.9010 6.9010 7.2510 7.2510 7.2907 7.2907 7.3936 7.3936 7.3975 7.3975 7.5206 7.5206 7.7390 7.7390 7.8765 7.8765 7.8949 7.8949 8.0569 8.0569 8.0596 8.0596 8.0635 8.0635 8.1859 8.1859 8.1987 8.1987 8.2175 8.2175 8.3513 8.3513 9.7473 9.7473 9.8287 9.8287 9.8625 9.8625 9.9292 9.9292 9.9686 9.9686 10.0688 10.0688 10.3656 10.3656 10.5485 10.5485 10.6412 10.6412 10.6558 10.6558 10.7775 10.7775 10.9755 10.9755 10.9989 10.9989 11.0621 11.0621 11.1100 11.1100 11.2636 11.2636 11.3443 11.3443 11.3643 11.3643 11.4178 11.4178 11.4648 11.4648 11.5357 11.5357 11.5458 11.5458 11.5854 11.5854 11.6566 11.6566 11.8839 11.8839 11.9048 11.9048 11.9377 11.9377 11.9719 11.9719 12.0020 12.0020 12.1205 12.1205 12.2465 12.2465 12.3882 12.3882 12.7430 12.7430 12.8152 12.8152 13.4095 13.4095 13.6681 13.6681 13.7029 13.7029 13.7132 13.7132 13.8145 13.8145 13.8702 13.8702 13.9470 13.9470 14.1305 14.1305 14.3096 14.3096 14.8716 14.8716 15.1225 15.1225 17.8514 17.8514 18.1227 18.1227 18.1624 18.1624 18.4773 18.4773 18.5817 18.5817 18.7862 18.7862 19.3415 19.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 19968 PWs) bands (ev): -79.4580 -79.4580 -79.4469 -79.4469 -79.4469 -79.4469 -79.4459 -79.4459 -79.4356 -79.4356 -79.4350 -79.4350 -79.4350 -79.4350 -79.4245 -79.4245 -58.4446 -58.4446 -45.1862 -45.1862 -45.1661 -45.1661 -45.1634 -45.1634 -45.1628 -45.1628 -45.1417 -45.1417 -45.1415 -45.1415 -45.1372 -45.1372 -45.1139 -45.1139 -43.4950 -43.4950 -43.4950 -43.4950 -43.4854 -43.4854 -43.4852 -43.4852 -43.4481 -43.4481 -43.4477 -43.4477 -43.4354 -43.4354 -43.4254 -43.4254 -43.4254 -43.4254 -43.4086 -43.4086 -43.3692 -43.3692 -43.3688 -43.3688 -43.3567 -43.3567 -43.3560 -43.3560 -43.3533 -43.3533 -43.3294 -43.3294 -31.0441 -31.0441 -27.8712 -27.8712 -27.8712 -27.8712 -2.2585 -2.2585 -1.9370 -1.9370 -1.8675 -1.8675 -1.8651 -1.8651 -1.4761 -1.4761 -1.3625 -1.3625 -1.0433 -1.0433 -1.0374 -1.0374 5.9991 5.9991 6.0295 6.0295 6.2323 6.2323 6.3374 6.3374 6.3441 6.3441 6.5885 6.5885 6.6023 6.6023 6.7946 6.7946 6.8752 6.8752 6.8971 6.8971 6.9594 6.9594 6.9727 6.9727 7.0646 7.0646 7.7106 7.7106 7.7298 7.7298 7.7701 7.7701 7.9236 7.9236 7.9555 7.9555 7.9945 7.9945 7.9988 7.9988 8.0060 8.0060 8.2194 8.2194 8.2200 8.2200 8.3279 8.3279 9.7526 9.7526 9.7614 9.7614 9.8662 9.8662 9.9266 9.9266 9.9635 9.9635 10.1687 10.1687 10.3043 10.3043 10.3453 10.3453 10.6932 10.6932 10.9224 10.9224 10.9515 10.9515 10.9747 10.9747 11.0133 11.0133 11.0640 11.0640 11.0787 11.0787 11.2715 11.2715 11.2936 11.2936 11.3484 11.3484 11.4312 11.4312 11.4726 11.4726 11.4770 11.4770 11.5183 11.5183 11.6272 11.6272 11.7422 11.7422 11.7452 11.7452 11.7776 11.7776 11.8256 11.8256 11.9071 11.9071 11.9990 11.9990 12.3364 12.3364 12.3795 12.3795 12.4018 12.4018 12.8745 12.8745 13.1991 13.1991 13.2018 13.2018 13.2126 13.2126 13.3031 13.3031 13.7341 13.7341 13.8130 13.8130 13.8203 13.8203 13.9862 13.9862 14.0311 14.0311 14.1494 14.1494 14.6304 14.6304 15.0662 15.0662 18.8564 18.8564 18.9714 18.9714 19.0025 19.0025 19.0379 19.0379 19.1953 19.1953 19.2021 19.2021 19.2205 19.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.4747 ev ! total energy = -2604.61731695 Ry Harris-Foulkes estimate = -2604.61731696 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1843.83689346 Ry hartree contribution = 1014.03912047 Ry xc contribution = -294.09464000 Ry ewald contribution = -1480.72425355 Ry smearing contrib. (-TS) = -0.00065040 Ry convergence has been achieved in 14 iterations Writing output data file Co8RuS8.save init_run : 7.96s CPU 8.16s WALL ( 1 calls) electrons : 365.44s CPU 368.11s WALL ( 1 calls) Called by init_run: wfcinit : 7.56s CPU 7.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 317.21s CPU 319.49s WALL ( 14 calls) sum_band : 45.51s CPU 45.86s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.14s WALL ( 15 calls) newd : 2.59s CPU 2.61s WALL ( 15 calls) mix_rho : 0.10s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.57s WALL ( 377 calls) cegterg : 307.88s CPU 310.08s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.10s WALL ( 182 calls) addusdens : 0.43s CPU 0.43s WALL ( 14 calls) Called by *egterg: h_psi : 210.16s CPU 212.29s WALL ( 701 calls) s_psi : 16.58s CPU 16.55s WALL ( 701 calls) g_psi : 0.17s CPU 0.22s WALL ( 506 calls) cdiaghg : 53.23s CPU 53.39s WALL ( 688 calls) cegterg:over : 12.78s CPU 12.82s WALL ( 506 calls) cegterg:upda : 9.03s CPU 8.99s WALL ( 506 calls) cegterg:last : 4.34s CPU 4.35s WALL ( 182 calls) cdiaghg:chol : 2.74s CPU 2.80s WALL ( 688 calls) cdiaghg:inve : 2.30s CPU 2.27s WALL ( 688 calls) cdiaghg:para : 4.51s CPU 4.50s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 171.16s CPU 173.27s WALL ( 701 calls) h_psi:vnl : 38.26s CPU 38.29s WALL ( 701 calls) add_vuspsi : 19.94s CPU 19.95s WALL ( 701 calls) General routines calbec : 25.74s CPU 25.76s WALL ( 883 calls) fft : 0.28s CPU 0.25s WALL ( 281 calls) fftw : 197.06s CPU 199.64s WALL ( 515616 calls) Parallel routines fft_scatter : 91.35s CPU 92.64s WALL ( 515897 calls) PWSCF : 6m25.40s CPU 6m30.95s WALL This run was terminated on: 12: 5: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=