Program PWSCF v.5.1.1 starts on 6Nov2015 at 4:47:55 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 1581 1581 233 Max 46 46 13 1585 1585 238 Sum 2177 2177 603 75921 75921 11303 bravais-lattice index = 14 lattice parameter (alat) = 8.1754 a.u. unit-cell volume = 540.0017 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.175389 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.091025 celldm(5)= 0.091025 celldm(6)= 0.091025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.091025 0.995849 0.000000 ) a(3) = ( 0.091025 0.083085 0.992377 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.091405 -0.084072 ) b(2) = ( 0.000000 1.004169 -0.084072 ) b(3) = ( 0.000000 0.000000 1.007682 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1679470), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3358940), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5038410), wk = 0.0046296 k( 5) = ( 0.0000000 0.1673615 -0.0140120), wk = 0.0092593 k( 6) = ( 0.0000000 0.1673615 0.1539350), wk = 0.0092593 k( 7) = ( 0.0000000 0.1673615 0.3218820), wk = 0.0092593 k( 8) = ( 0.0000000 0.1673615 -0.5178529), wk = 0.0092593 k( 9) = ( 0.0000000 0.1673615 -0.3499059), wk = 0.0092593 k( 10) = ( 0.0000000 0.1673615 -0.1819590), wk = 0.0092593 k( 11) = ( 0.0000000 0.3347229 -0.0280239), wk = 0.0092593 k( 12) = ( 0.0000000 0.3347229 0.1399231), wk = 0.0092593 k( 13) = ( 0.0000000 0.3347229 0.3078700), wk = 0.0092593 k( 14) = ( 0.0000000 0.3347229 -0.5318649), wk = 0.0092593 k( 15) = ( 0.0000000 0.3347229 -0.3639179), wk = 0.0092593 k( 16) = ( 0.0000000 0.3347229 -0.1959709), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5020844 0.0420359), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5020844 0.2099829), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5020844 0.3779299), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5020844 -0.4618051), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0152341 -0.0140120), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0152341 0.1539350), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0152341 0.3218820), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0152341 -0.5178529), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0152341 -0.3499059), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0152341 -0.1819590), wk = 0.0092593 k( 27) = ( 0.1666667 0.1521273 -0.0280239), wk = 0.0092593 k( 28) = ( 0.1666667 0.1521273 0.1399231), wk = 0.0092593 k( 29) = ( 0.1666667 0.1521273 0.3078700), wk = 0.0092593 k( 30) = ( 0.1666667 0.1521273 -0.5318649), wk = 0.0092593 k( 31) = ( 0.1666667 0.1521273 -0.3639179), wk = 0.0092593 k( 32) = ( 0.1666667 0.1521273 -0.1959709), wk = 0.0092593 k( 33) = ( 0.1666667 0.3194888 -0.0420359), wk = 0.0092593 k( 34) = ( 0.1666667 0.3194888 0.1259111), wk = 0.0092593 k( 35) = ( 0.1666667 0.3194888 0.2938581), wk = 0.0092593 k( 36) = ( 0.1666667 0.3194888 -0.5458769), wk = 0.0092593 k( 37) = ( 0.1666667 0.3194888 -0.3779299), wk = 0.0092593 k( 38) = ( 0.1666667 0.3194888 -0.2099829), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5173185 0.0280239), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5173185 0.1959709), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5173185 0.3639179), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5173185 -0.4758170), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5173185 -0.3078700), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5173185 -0.1399231), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3499570 0.0140120), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3499570 0.1819590), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3499570 0.3499059), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3499570 -0.4898290), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3499570 -0.3218820), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3499570 -0.1539350), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1825956 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1825956 0.1679470), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1825956 0.3358940), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1825956 -0.5038410), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1825956 -0.3358940), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1825956 -0.1679470), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0304682 -0.0280239), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0304682 0.1399231), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0304682 0.3078700), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0304682 -0.5318649), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0304682 -0.3639179), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0304682 -0.1959709), wk = 0.0092593 k( 63) = ( 0.3333333 0.1368932 -0.0420359), wk = 0.0092593 k( 64) = ( 0.3333333 0.1368932 0.1259111), wk = 0.0092593 k( 65) = ( 0.3333333 0.1368932 0.2938581), wk = 0.0092593 k( 66) = ( 0.3333333 0.1368932 -0.5458769), wk = 0.0092593 k( 67) = ( 0.3333333 0.1368932 -0.3779299), wk = 0.0092593 k( 68) = ( 0.3333333 0.1368932 -0.2099829), wk = 0.0092593 k( 69) = ( 0.3333333 0.3042547 -0.0560479), wk = 0.0092593 k( 70) = ( 0.3333333 0.3042547 0.1118991), wk = 0.0092593 k( 71) = ( 0.3333333 0.3042547 0.2798461), wk = 0.0092593 k( 72) = ( 0.3333333 0.3042547 -0.5598888), wk = 0.0092593 k( 73) = ( 0.3333333 0.3042547 -0.3919419), wk = 0.0092593 k( 74) = ( 0.3333333 0.3042547 -0.2239949), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5325526 0.0140120), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5325526 0.1819590), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5325526 0.3499059), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5325526 -0.4898290), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5325526 -0.3218820), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5325526 -0.1539350), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3651911 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3651911 0.1679470), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3651911 0.3358940), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3651911 -0.5038410), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3651911 -0.3358940), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3651911 -0.1679470), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1978297 -0.0140120), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1978297 0.1539350), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1978297 0.3218820), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1978297 -0.5178529), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1978297 -0.3499059), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1978297 -0.1819590), wk = 0.0092593 k( 93) = ( -0.5000000 0.0457023 0.0420359), wk = 0.0046296 k( 94) = ( -0.5000000 0.0457023 0.2099829), wk = 0.0092593 k( 95) = ( -0.5000000 0.0457023 0.3779299), wk = 0.0092593 k( 96) = ( -0.5000000 0.0457023 -0.4618051), wk = 0.0046296 k( 97) = ( -0.5000000 0.2130638 0.0280239), wk = 0.0092593 k( 98) = ( -0.5000000 0.2130638 0.1959709), wk = 0.0092593 k( 99) = ( -0.5000000 0.2130638 0.3639179), wk = 0.0092593 k( 100) = ( -0.5000000 0.2130638 -0.4758170), wk = 0.0092593 k( 101) = ( -0.5000000 0.2130638 -0.3078700), wk = 0.0092593 k( 102) = ( -0.5000000 0.2130638 -0.1399231), wk = 0.0092593 k( 103) = ( -0.5000000 0.3804252 0.0140120), wk = 0.0092593 k( 104) = ( -0.5000000 0.3804252 0.1819590), wk = 0.0092593 k( 105) = ( -0.5000000 0.3804252 0.3499059), wk = 0.0092593 k( 106) = ( -0.5000000 0.3804252 -0.4898290), wk = 0.0092593 k( 107) = ( -0.5000000 0.3804252 -0.3218820), wk = 0.0092593 k( 108) = ( -0.5000000 0.3804252 -0.1539350), wk = 0.0092593 k( 109) = ( -0.5000000 -0.4563820 0.0840718), wk = 0.0046296 k( 110) = ( -0.5000000 -0.4563820 0.2520188), wk = 0.0092593 k( 111) = ( -0.5000000 -0.4563820 0.4199658), wk = 0.0092593 k( 112) = ( -0.5000000 -0.4563820 -0.4197692), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 75921 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 402, 48) NL pseudopotentials 0.39 Mb ( 201, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1582) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 402, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 126, 2, 48) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.98152, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 56.1 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 101.9 secs total energy = -201.56966087 Ry Harris-Foulkes estimate = -202.10788802 Ry estimated scf accuracy < 1.33196953 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.1 total cpu time spent up to now is 135.7 secs total energy = -201.55047648 Ry Harris-Foulkes estimate = -201.67868028 Ry estimated scf accuracy < 0.25229188 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 4.4 total cpu time spent up to now is 197.6 secs total energy = -201.76009398 Ry Harris-Foulkes estimate = -201.84227902 Ry estimated scf accuracy < 0.27792969 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.6 secs total energy = -201.71025613 Ry Harris-Foulkes estimate = -201.76798324 Ry estimated scf accuracy < 0.12256520 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 280.3 secs total energy = -201.81064812 Ry Harris-Foulkes estimate = -201.78459736 Ry estimated scf accuracy < 0.04878107 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 312.5 secs total energy = -201.77005470 Ry Harris-Foulkes estimate = -201.81531824 Ry estimated scf accuracy < 0.11174439 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.7 total cpu time spent up to now is 343.7 secs total energy = -201.75621851 Ry Harris-Foulkes estimate = -201.77382581 Ry estimated scf accuracy < 0.03667061 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 3.9 total cpu time spent up to now is 389.6 secs total energy = -201.77322310 Ry Harris-Foulkes estimate = -201.77140849 Ry estimated scf accuracy < 0.00581247 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 3.2 total cpu time spent up to now is 427.1 secs total energy = -201.77214458 Ry Harris-Foulkes estimate = -201.77433481 Ry estimated scf accuracy < 0.01083770 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 457.0 secs total energy = -201.77023311 Ry Harris-Foulkes estimate = -201.77223576 Ry estimated scf accuracy < 0.00723224 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 1.4 total cpu time spent up to now is 487.6 secs total energy = -201.76847488 Ry Harris-Foulkes estimate = -201.77045229 Ry estimated scf accuracy < 0.00370632 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-06, avg # of iterations = 3.3 total cpu time spent up to now is 536.6 secs total energy = -201.77048396 Ry Harris-Foulkes estimate = -201.77031073 Ry estimated scf accuracy < 0.00099900 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 3.3 total cpu time spent up to now is 572.7 secs total energy = -201.77007733 Ry Harris-Foulkes estimate = -201.77057761 Ry estimated scf accuracy < 0.00142763 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 3.0 total cpu time spent up to now is 608.7 secs total energy = -201.77008235 Ry Harris-Foulkes estimate = -201.77016194 Ry estimated scf accuracy < 0.00049889 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 2.2 total cpu time spent up to now is 641.2 secs total energy = -201.77015486 Ry Harris-Foulkes estimate = -201.77010293 Ry estimated scf accuracy < 0.00028137 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 671.3 secs total energy = -201.77003318 Ry Harris-Foulkes estimate = -201.77016007 Ry estimated scf accuracy < 0.00042687 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 3.3 total cpu time spent up to now is 713.4 secs total energy = -201.77006785 Ry Harris-Foulkes estimate = -201.77011404 Ry estimated scf accuracy < 0.00025343 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 1.1 total cpu time spent up to now is 743.3 secs total energy = -201.76999738 Ry Harris-Foulkes estimate = -201.77008264 Ry estimated scf accuracy < 0.00016659 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 786.5 secs total energy = -201.77004446 Ry Harris-Foulkes estimate = -201.77004960 Ry estimated scf accuracy < 0.00004840 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.5 total cpu time spent up to now is 836.9 secs total energy = -201.77006227 Ry Harris-Foulkes estimate = -201.77007185 Ry estimated scf accuracy < 0.00010573 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.4 total cpu time spent up to now is 867.6 secs total energy = -201.77003966 Ry Harris-Foulkes estimate = -201.77006312 Ry estimated scf accuracy < 0.00008579 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 903.5 secs total energy = -201.77004441 Ry Harris-Foulkes estimate = -201.77004478 Ry estimated scf accuracy < 0.00002720 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 1.1 total cpu time spent up to now is 933.7 secs total energy = -201.77003116 Ry Harris-Foulkes estimate = -201.77004475 Ry estimated scf accuracy < 0.00002597 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 972.8 secs total energy = -201.77003614 Ry Harris-Foulkes estimate = -201.77003635 Ry estimated scf accuracy < 0.00000054 Ry iteration # 25 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1021.5 secs total energy = -201.77003699 Ry Harris-Foulkes estimate = -201.77003711 Ry estimated scf accuracy < 0.00000021 Ry iteration # 26 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 4.2 total cpu time spent up to now is 1063.7 secs total energy = -201.77003705 Ry Harris-Foulkes estimate = -201.77003704 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1119.8 secs total energy = -201.77003704 Ry Harris-Foulkes estimate = -201.77003708 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1177.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9533 PWs) bands (ev): -41.9624 -41.9624 -41.4005 -41.4005 -41.3446 -41.3446 -41.3446 -41.3446 -18.1768 -18.1768 -13.8202 -13.8202 -13.8197 -13.8197 -13.3648 -13.3648 -4.5123 -4.5123 -2.0821 -2.0821 -2.0024 -2.0024 -1.9962 -1.9962 0.6158 0.6158 0.6158 0.6158 2.5566 2.5566 2.8081 2.8081 2.8267 2.8267 3.6872 3.6872 3.7040 3.7040 3.7080 3.7080 7.1051 7.1051 10.7186 10.7186 10.8515 10.8515 10.8547 10.8547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1679 ( 9531 PWs) bands (ev): -41.9615 -41.9615 -41.4069 -41.4069 -41.3445 -41.3445 -41.3390 -41.3390 -18.1641 -18.1641 -13.8459 -13.8459 -13.8161 -13.8161 -13.3775 -13.3775 -4.4324 -4.4324 -2.1543 -2.1510 -2.0463 -2.0460 -2.0178 -2.0142 0.6333 0.6333 0.7299 0.7304 2.4624 2.4670 2.7099 2.7170 2.7381 2.7396 3.5907 3.5969 3.7367 3.7392 3.9098 3.9144 7.2710 7.2721 10.3064 10.3070 10.9929 10.9939 11.1684 11.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3359 ( 9559 PWs) bands (ev): -41.9598 -41.9598 -41.4172 -41.4172 -41.3445 -41.3445 -41.3303 -41.3303 -18.1382 -18.1382 -13.9022 -13.9022 -13.8083 -13.8083 -13.3980 -13.3980 -4.2667 -4.2667 -2.2461 -2.2428 -2.1385 -2.1383 -2.1046 -2.1009 0.6780 0.6781 1.0387 1.0390 2.0514 2.0533 2.6099 2.6105 2.6689 2.6717 3.4742 3.4772 3.8638 3.8651 4.1810 4.1829 7.4530 7.4540 10.2333 10.2334 11.3474 11.3486 11.4932 11.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5038 ( 9542 PWs) bands (ev): -41.9589 -41.9589 -41.4217 -41.4217 -41.3445 -41.3445 -41.3266 -41.3266 -18.1250 -18.1250 -13.9323 -13.9323 -13.8044 -13.8044 -13.4062 -13.4062 -4.1801 -4.1801 -2.2674 -2.2674 -2.1843 -2.1843 -2.1715 -2.1715 0.7054 0.7054 1.3742 1.3742 1.6506 1.6506 2.5579 2.5579 2.6695 2.6695 3.4197 3.4197 3.9352 3.9352 4.2977 4.2977 7.4757 7.4757 10.3638 10.3638 11.5821 11.5821 11.6859 11.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674-0.0140 ( 9531 PWs) bands (ev): -41.9615 -41.9615 -41.4069 -41.4069 -41.3445 -41.3445 -41.3390 -41.3390 -18.1641 -18.1641 -13.8459 -13.8459 -13.8161 -13.8161 -13.3775 -13.3775 -4.4324 -4.4324 -2.1543 -2.1510 -2.0463 -2.0460 -2.0178 -2.0142 0.6333 0.6333 0.7299 0.7304 2.4624 2.4670 2.7099 2.7170 2.7381 2.7396 3.5907 3.5969 3.7367 3.7392 3.9098 3.9144 7.2710 7.2721 10.3064 10.3070 10.9929 10.9939 11.1684 11.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674 0.1539 ( 9512 PWs) bands (ev): -41.9613 -41.9613 -41.4065 -41.4065 -41.3454 -41.3454 -41.3387 -41.3387 -18.1518 -18.1518 -13.8508 -13.8508 -13.8290 -13.8290 -13.3908 -13.3907 -4.3911 -4.3910 -2.2288 -2.2259 -2.0836 -2.0805 -2.0285 -2.0281 0.6896 0.6899 0.8142 0.8142 2.3208 2.3267 2.6549 2.6551 2.7022 2.7078 3.6705 3.6755 3.8681 3.8689 3.9615 3.9635 7.2821 7.2823 10.4117 10.4119 11.0285 11.0291 11.2027 11.2032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674 0.3219 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674-0.5179 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674-0.3499 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1674-0.1820 ( 9536 PWs) bands (ev): -41.9604 -41.9604 -41.4149 -41.4149 -41.3449 -41.3449 -41.3318 -41.3318 -18.1506 -18.1506 -13.8580 -13.8580 -13.8274 -13.8274 -13.3928 -13.3928 -4.3256 -4.3255 -2.2230 -2.2191 -2.1064 -2.1038 -2.0200 -2.0151 0.7101 0.7111 0.7615 0.7627 2.4735 2.4899 2.5251 2.5430 2.6706 2.6777 3.5471 3.5566 3.7918 3.8017 3.9312 3.9392 7.4003 7.4024 10.0840 10.0845 11.2383 11.2398 11.4022 11.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347-0.0280 ( 9559 PWs) bands (ev): -41.9598 -41.9598 -41.4172 -41.4172 -41.3445 -41.3445 -41.3303 -41.3303 -18.1382 -18.1382 -13.9022 -13.9022 -13.8083 -13.8083 -13.3980 -13.3980 -4.2667 -4.2667 -2.2461 -2.2428 -2.1385 -2.1383 -2.1046 -2.1009 0.6780 0.6781 1.0387 1.0390 2.0514 2.0533 2.6099 2.6105 2.6689 2.6717 3.4742 3.4772 3.8638 3.8651 4.1810 4.1829 7.4530 7.4540 10.2333 10.2334 11.3474 11.3486 11.4932 11.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347 0.1399 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347 0.3079 ( 9523 PWs) bands (ev): -41.9591 -41.9591 -41.4161 -41.4161 -41.3470 -41.3470 -41.3294 -41.3294 -18.0987 -18.0987 -13.9114 -13.9114 -13.8555 -13.8555 -13.4429 -13.4428 -4.1269 -4.1268 -2.4910 -2.4895 -2.2056 -2.2038 -2.0898 -2.0895 0.9123 0.9125 1.2449 1.2455 1.7600 1.7641 2.4099 2.4105 2.6036 2.6090 3.7239 3.7251 4.0377 4.0381 4.3254 4.3255 7.2186 7.2203 10.8473 10.8475 11.3141 11.3151 11.8385 11.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347-0.5319 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347-0.3639 ( 9530 PWs) bands (ev): -41.9581 -41.9581 -41.4231 -41.4231 -41.3462 -41.3462 -41.3241 -41.3241 -18.0973 -18.0973 -13.9191 -13.9191 -13.8548 -13.8548 -13.4432 -13.4432 -4.0503 -4.0501 -2.4735 -2.4697 -2.2648 -2.2614 -2.0736 -2.0687 0.9742 0.9756 1.0903 1.0908 1.8985 1.9046 2.3761 2.3806 2.5530 2.5594 3.5970 3.6040 4.0281 4.0352 4.2590 4.2627 7.2439 7.2458 10.7473 10.7491 11.5770 11.5795 12.0939 12.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3347-0.1960 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5021 0.0420 ( 9542 PWs) bands (ev): -41.9589 -41.9589 -41.4217 -41.4217 -41.3445 -41.3445 -41.3266 -41.3266 -18.1250 -18.1250 -13.9323 -13.9323 -13.8044 -13.8044 -13.4062 -13.4062 -4.1801 -4.1801 -2.2674 -2.2674 -2.1843 -2.1843 -2.1715 -2.1715 0.7054 0.7054 1.3742 1.3742 1.6506 1.6506 2.5579 2.5579 2.6695 2.6695 3.4197 3.4197 3.9352 3.9352 4.2977 4.2977 7.4757 7.4757 10.3638 10.3638 11.5821 11.5821 11.6859 11.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5021 0.2100 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5021 0.3779 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5021-0.4618 ( 9522 PWs) bands (ev): -41.9580 -41.9580 -41.4202 -41.4202 -41.3478 -41.3478 -41.3255 -41.3255 -18.0704 -18.0704 -13.9412 -13.9412 -13.8748 -13.8748 -13.4671 -13.4671 -3.9834 -3.9834 -2.6077 -2.6077 -2.2496 -2.2496 -2.1219 -2.1219 1.2237 1.2237 1.3370 1.3370 1.5092 1.5092 2.2622 2.2622 2.5111 2.5111 3.7595 3.7595 4.0660 4.0660 4.5104 4.5104 7.0801 7.0801 10.9456 10.9456 11.9836 11.9836 12.0863 12.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152-0.0140 ( 9531 PWs) bands (ev): -41.9615 -41.9615 -41.4069 -41.4069 -41.3445 -41.3445 -41.3390 -41.3390 -18.1641 -18.1641 -13.8459 -13.8459 -13.8161 -13.8161 -13.3775 -13.3775 -4.4324 -4.4324 -2.1543 -2.1510 -2.0463 -2.0460 -2.0178 -2.0142 0.6333 0.6333 0.7299 0.7304 2.4624 2.4670 2.7099 2.7170 2.7381 2.7396 3.5907 3.5969 3.7367 3.7392 3.9098 3.9144 7.2710 7.2721 10.3064 10.3070 10.9929 10.9939 11.1684 11.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152 0.1539 ( 9512 PWs) bands (ev): -41.9613 -41.9613 -41.4065 -41.4065 -41.3454 -41.3454 -41.3387 -41.3387 -18.1518 -18.1518 -13.8508 -13.8508 -13.8290 -13.8290 -13.3908 -13.3907 -4.3911 -4.3910 -2.2288 -2.2259 -2.0836 -2.0805 -2.0285 -2.0281 0.6896 0.6899 0.8142 0.8142 2.3208 2.3267 2.6549 2.6551 2.7022 2.7078 3.6705 3.6755 3.8681 3.8689 3.9615 3.9635 7.2821 7.2823 10.4117 10.4119 11.0285 11.0291 11.2027 11.2032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152 0.3219 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152-0.5179 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152-0.3499 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0152-0.1820 ( 9536 PWs) bands (ev): -41.9604 -41.9604 -41.4149 -41.4149 -41.3449 -41.3449 -41.3318 -41.3318 -18.1506 -18.1506 -13.8580 -13.8580 -13.8274 -13.8274 -13.3928 -13.3928 -4.3256 -4.3255 -2.2230 -2.2191 -2.1064 -2.1038 -2.0200 -2.0151 0.7101 0.7111 0.7615 0.7627 2.4735 2.4899 2.5251 2.5430 2.6706 2.6777 3.5471 3.5566 3.7918 3.8017 3.9312 3.9392 7.4003 7.4024 10.0840 10.0845 11.2383 11.2398 11.4022 11.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521-0.0280 ( 9512 PWs) bands (ev): -41.9613 -41.9613 -41.4065 -41.4065 -41.3454 -41.3454 -41.3387 -41.3387 -18.1518 -18.1518 -13.8508 -13.8508 -13.8290 -13.8290 -13.3908 -13.3907 -4.3911 -4.3910 -2.2288 -2.2259 -2.0836 -2.0805 -2.0285 -2.0281 0.6896 0.6899 0.8142 0.8142 2.3208 2.3267 2.6549 2.6551 2.7022 2.7078 3.6705 3.6755 3.8681 3.8689 3.9615 3.9635 7.2821 7.2823 10.4117 10.4119 11.0285 11.0291 11.2027 11.2032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521 0.1399 ( 9518 PWs) bands (ev): -41.9617 -41.9617 -41.3994 -41.3994 -41.3454 -41.3454 -41.3454 -41.3454 -18.1401 -18.1401 -13.8470 -13.8470 -13.8466 -13.8466 -13.4041 -13.4041 -4.3916 -4.3916 -2.2280 -2.2280 -2.1155 -2.1151 -2.1094 -2.1094 0.8331 0.8331 0.8344 0.8345 2.2388 2.2388 2.6082 2.6082 2.6235 2.6255 3.8115 3.8115 4.0216 4.0216 4.0352 4.0391 7.1990 7.1990 10.6930 10.6930 11.1118 11.1118 11.1144 11.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521 0.3079 ( 9529 PWs) bands (ev): -41.9606 -41.9606 -41.4057 -41.4057 -41.3453 -41.3453 -41.3401 -41.3401 -18.1136 -18.1136 -13.8971 -13.8971 -13.8394 -13.8393 -13.4308 -13.4308 -4.2656 -4.2655 -2.3167 -2.3147 -2.2164 -2.2161 -2.1442 -2.1422 0.8763 0.8765 1.1464 1.1472 1.9092 1.9115 2.5395 2.5450 2.5577 2.5586 3.7499 3.7500 4.1320 4.1339 4.2412 4.2435 7.2028 7.2040 10.9206 10.9219 11.2865 11.2867 11.3828 11.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521-0.5319 ( 9544 PWs) bands (ev): -41.9591 -41.9591 -41.4165 -41.4165 -41.3453 -41.3453 -41.3307 -41.3307 -18.0987 -18.0987 -13.9303 -13.9302 -13.8359 -13.8359 -13.4433 -13.4432 -4.1315 -4.1315 -2.3406 -2.3382 -2.2404 -2.2400 -2.2172 -2.2147 0.9052 0.9053 1.3411 1.3475 1.6863 1.6919 2.4928 2.4962 2.5221 2.5233 3.6362 3.6387 4.1183 4.1196 4.3020 4.3027 7.2109 7.2129 10.8849 10.8862 11.6095 11.6103 11.8709 11.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521-0.3639 ( 9539 PWs) bands (ev): -41.9587 -41.9587 -41.4214 -41.4214 -41.3453 -41.3453 -41.3263 -41.3263 -18.1109 -18.1109 -13.9081 -13.9081 -13.8399 -13.8399 -13.4345 -13.4345 -4.1238 -4.1237 -2.3184 -2.3165 -2.2206 -2.2185 -2.1602 -2.1599 0.8803 0.8804 1.0069 1.0079 2.0746 2.0759 2.4624 2.4634 2.5428 2.5450 3.6132 3.6192 3.9732 3.9733 4.1461 4.1480 7.2912 7.2934 10.4748 10.4758 11.6661 11.6678 11.8443 11.8462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1521-0.1960 ( 9537 PWs) bands (ev): -41.9598 -41.9598 -41.4170 -41.4170 -41.3454 -41.3454 -41.3296 -41.3296 -18.1375 -18.1375 -13.8569 -13.8568 -13.8473 -13.8473 -13.4090 -13.4090 -4.2580 -4.2579 -2.2953 -2.2922 -2.1166 -2.1133 -2.0525 -2.0520 0.7550 0.7555 0.8318 0.8318 2.3146 2.3190 2.5745 2.5803 2.6112 2.6134 3.6457 3.6552 3.8235 3.8252 3.9615 3.9668 7.3780 7.3795 10.1732 10.1738 11.3766 11.3783 11.4408 11.4421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195-0.0420 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195 0.1259 ( 9529 PWs) bands (ev): -41.9606 -41.9606 -41.4057 -41.4057 -41.3453 -41.3453 -41.3401 -41.3401 -18.1136 -18.1136 -13.8971 -13.8971 -13.8394 -13.8393 -13.4308 -13.4308 -4.2656 -4.2655 -2.3167 -2.3147 -2.2164 -2.2161 -2.1442 -2.1422 0.8763 0.8765 1.1464 1.1472 1.9092 1.9115 2.5395 2.5450 2.5577 2.5586 3.7499 3.7500 4.1320 4.1339 4.2412 4.2435 7.2028 7.2040 10.9206 10.9219 11.2865 11.2867 11.3828 11.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195 0.2939 ( 9513 PWs) bands (ev): -41.9601 -41.9601 -41.4049 -41.4049 -41.3470 -41.3470 -41.3395 -41.3395 -18.0864 -18.0864 -13.9078 -13.9078 -13.8657 -13.8657 -13.4637 -13.4637 -4.1746 -4.1745 -2.4130 -2.4113 -2.2615 -2.2596 -2.1856 -2.1853 1.0658 1.0666 1.2891 1.2896 1.7180 1.7200 2.4109 2.4114 2.5245 2.5271 3.8646 3.8648 4.1986 4.2005 4.3640 4.3657 7.0419 7.0434 11.1767 11.1767 11.4827 11.4827 11.6171 11.6175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195-0.5459 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195-0.3779 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3195-0.2100 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173 0.0280 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173 0.1960 ( 9544 PWs) bands (ev): -41.9591 -41.9591 -41.4165 -41.4165 -41.3453 -41.3453 -41.3307 -41.3307 -18.0987 -18.0987 -13.9303 -13.9302 -13.8359 -13.8359 -13.4433 -13.4432 -4.1315 -4.1315 -2.3406 -2.3382 -2.2404 -2.2400 -2.2172 -2.2147 0.9052 0.9053 1.3411 1.3475 1.6863 1.6919 2.4928 2.4962 2.5221 2.5233 3.6362 3.6387 4.1183 4.1196 4.3020 4.3027 7.2109 7.2129 10.8849 10.8862 11.6095 11.6103 11.8709 11.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173 0.3639 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173-0.4758 ( 9532 PWs) bands (ev): -41.9584 -41.9584 -41.4153 -41.4153 -41.3478 -41.3478 -41.3299 -41.3299 -18.0563 -18.0563 -13.9380 -13.9380 -13.8856 -13.8856 -13.4950 -13.4950 -3.9841 -3.9840 -2.5461 -2.5458 -2.2928 -2.2925 -2.1957 -2.1957 1.1963 1.2009 1.4094 1.4145 1.5537 1.5538 2.2836 2.2840 2.5082 2.5091 3.8577 3.8593 4.1373 4.1387 4.4782 4.4796 6.9018 6.9023 11.1187 11.1189 11.9131 11.9132 12.0427 12.0444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173-0.3079 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5173-0.1399 ( 9544 PWs) bands (ev): -41.9581 -41.9581 -41.4232 -41.4232 -41.3462 -41.3462 -41.3241 -41.3241 -18.0974 -18.0974 -13.9268 -13.9267 -13.8441 -13.8441 -13.4465 -13.4464 -4.0485 -4.0483 -2.4588 -2.4545 -2.2934 -2.2916 -2.0582 -2.0542 0.8203 0.8203 1.3988 1.4003 1.6084 1.6123 2.4613 2.4737 2.6376 2.6460 3.5771 3.5825 4.0791 4.0821 4.2063 4.2073 7.2418 7.2426 10.7866 10.7887 11.5714 11.5717 11.8116 11.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500 0.0140 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500 0.1820 ( 9539 PWs) bands (ev): -41.9587 -41.9587 -41.4214 -41.4214 -41.3453 -41.3453 -41.3263 -41.3263 -18.1109 -18.1109 -13.9081 -13.9081 -13.8399 -13.8399 -13.4345 -13.4345 -4.1238 -4.1237 -2.3184 -2.3165 -2.2206 -2.2185 -2.1602 -2.1599 0.8803 0.8804 1.0069 1.0079 2.0746 2.0759 2.4624 2.4634 2.5428 2.5450 3.6132 3.6192 3.9732 3.9733 4.1461 4.1480 7.2912 7.2934 10.4748 10.4758 11.6661 11.6678 11.8443 11.8462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500 0.3499 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500-0.4898 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500-0.3219 ( 9531 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3258 -41.3258 -18.0836 -18.0836 -13.9082 -13.9082 -13.8757 -13.8756 -13.4689 -13.4688 -4.0231 -4.0230 -2.5058 -2.5047 -2.2409 -2.2395 -2.1291 -2.1289 0.9068 0.9070 1.2575 1.2582 1.7626 1.7656 2.4327 2.4330 2.6004 2.6043 3.7815 3.7858 4.0243 4.0250 4.2358 4.2379 7.0960 7.0964 10.8941 10.8952 11.4723 11.4729 11.8978 11.8988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3500-0.1539 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826 0.0000 ( 9536 PWs) bands (ev): -41.9604 -41.9604 -41.4149 -41.4149 -41.3449 -41.3449 -41.3318 -41.3318 -18.1506 -18.1506 -13.8580 -13.8580 -13.8274 -13.8274 -13.3928 -13.3928 -4.3256 -4.3255 -2.2230 -2.2191 -2.1064 -2.1038 -2.0200 -2.0151 0.7101 0.7111 0.7615 0.7627 2.4735 2.4899 2.5251 2.5430 2.6706 2.6777 3.5471 3.5566 3.7918 3.8017 3.9312 3.9392 7.4003 7.4024 10.0840 10.0845 11.2383 11.2398 11.4022 11.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826 0.1679 ( 9537 PWs) bands (ev): -41.9598 -41.9598 -41.4170 -41.4170 -41.3454 -41.3454 -41.3296 -41.3296 -18.1375 -18.1375 -13.8569 -13.8568 -13.8473 -13.8473 -13.4090 -13.4090 -4.2580 -4.2579 -2.2953 -2.2922 -2.1166 -2.1133 -2.0525 -2.0520 0.7550 0.7555 0.8318 0.8318 2.3146 2.3190 2.5745 2.5803 2.6112 2.6134 3.6457 3.6552 3.8235 3.8252 3.9615 3.9668 7.3780 7.3795 10.1732 10.1738 11.3766 11.3783 11.4408 11.4421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826 0.3359 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826-0.5038 ( 9544 PWs) bands (ev): -41.9581 -41.9581 -41.4232 -41.4232 -41.3462 -41.3462 -41.3241 -41.3241 -18.0974 -18.0974 -13.9268 -13.9267 -13.8441 -13.8441 -13.4465 -13.4464 -4.0485 -4.0483 -2.4588 -2.4545 -2.2934 -2.2916 -2.0582 -2.0542 0.8203 0.8203 1.3988 1.4003 1.6084 1.6123 2.4613 2.4737 2.6376 2.6460 3.5771 3.5825 4.0791 4.0821 4.2063 4.2073 7.2418 7.2426 10.7866 10.7887 11.5714 11.5717 11.8116 11.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826-0.3359 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1826-0.1679 ( 9537 PWs) bands (ev): -41.9598 -41.9598 -41.4170 -41.4170 -41.3454 -41.3454 -41.3296 -41.3296 -18.1375 -18.1375 -13.8569 -13.8568 -13.8473 -13.8473 -13.4090 -13.4090 -4.2580 -4.2579 -2.2953 -2.2922 -2.1166 -2.1133 -2.0525 -2.0520 0.7550 0.7555 0.8318 0.8318 2.3146 2.3190 2.5745 2.5803 2.6112 2.6134 3.6457 3.6552 3.8235 3.8252 3.9615 3.9668 7.3780 7.3795 10.1732 10.1738 11.3766 11.3783 11.4408 11.4421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305-0.0280 ( 9559 PWs) bands (ev): -41.9598 -41.9598 -41.4172 -41.4172 -41.3445 -41.3445 -41.3303 -41.3303 -18.1382 -18.1382 -13.9022 -13.9022 -13.8083 -13.8083 -13.3980 -13.3980 -4.2667 -4.2667 -2.2461 -2.2428 -2.1385 -2.1383 -2.1046 -2.1009 0.6780 0.6781 1.0387 1.0390 2.0514 2.0533 2.6099 2.6105 2.6689 2.6717 3.4742 3.4772 3.8638 3.8651 4.1810 4.1829 7.4530 7.4540 10.2333 10.2334 11.3474 11.3486 11.4932 11.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305 0.1399 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305 0.3079 ( 9523 PWs) bands (ev): -41.9591 -41.9591 -41.4161 -41.4161 -41.3470 -41.3470 -41.3294 -41.3294 -18.0987 -18.0987 -13.9114 -13.9114 -13.8555 -13.8555 -13.4429 -13.4428 -4.1269 -4.1268 -2.4910 -2.4895 -2.2056 -2.2038 -2.0898 -2.0895 0.9123 0.9125 1.2449 1.2455 1.7600 1.7641 2.4099 2.4105 2.6036 2.6090 3.7239 3.7251 4.0377 4.0381 4.3254 4.3255 7.2186 7.2203 10.8473 10.8475 11.3141 11.3151 11.8385 11.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305-0.5319 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305-0.3639 ( 9530 PWs) bands (ev): -41.9581 -41.9581 -41.4231 -41.4231 -41.3462 -41.3462 -41.3241 -41.3241 -18.0973 -18.0973 -13.9191 -13.9191 -13.8548 -13.8548 -13.4432 -13.4432 -4.0503 -4.0501 -2.4735 -2.4697 -2.2648 -2.2614 -2.0736 -2.0687 0.9742 0.9756 1.0903 1.0908 1.8985 1.9046 2.3761 2.3806 2.5530 2.5594 3.5970 3.6040 4.0281 4.0352 4.2590 4.2627 7.2439 7.2458 10.7473 10.7491 11.5770 11.5795 12.0939 12.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0305-0.1960 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369-0.0420 ( 9518 PWs) bands (ev): -41.9599 -41.9599 -41.4143 -41.4143 -41.3455 -41.3455 -41.3320 -41.3320 -18.1256 -18.1256 -13.8991 -13.8991 -13.8265 -13.8265 -13.4142 -13.4142 -4.2425 -4.2425 -2.3475 -2.3449 -2.1730 -2.1705 -2.0671 -2.0638 0.7525 0.7527 1.0978 1.0984 1.9586 1.9627 2.5458 2.5516 2.6595 2.6659 3.5984 3.6011 3.9781 3.9807 4.1924 4.1944 7.3488 7.3496 10.5444 10.5452 11.1884 11.1889 11.5605 11.5616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369 0.1259 ( 9529 PWs) bands (ev): -41.9606 -41.9606 -41.4057 -41.4057 -41.3453 -41.3453 -41.3401 -41.3401 -18.1136 -18.1136 -13.8971 -13.8971 -13.8394 -13.8393 -13.4308 -13.4308 -4.2656 -4.2655 -2.3167 -2.3147 -2.2164 -2.2161 -2.1442 -2.1422 0.8763 0.8765 1.1464 1.1472 1.9092 1.9115 2.5395 2.5450 2.5577 2.5586 3.7499 3.7500 4.1320 4.1339 4.2412 4.2435 7.2028 7.2040 10.9206 10.9219 11.2865 11.2867 11.3828 11.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369 0.2939 ( 9513 PWs) bands (ev): -41.9601 -41.9601 -41.4049 -41.4049 -41.3470 -41.3470 -41.3395 -41.3395 -18.0864 -18.0864 -13.9078 -13.9078 -13.8657 -13.8657 -13.4637 -13.4637 -4.1746 -4.1745 -2.4130 -2.4113 -2.2615 -2.2596 -2.1856 -2.1853 1.0658 1.0666 1.2891 1.2896 1.7180 1.7200 2.4109 2.4114 2.5245 2.5271 3.8646 3.8648 4.1986 4.2005 4.3640 4.3657 7.0419 7.0434 11.1767 11.1767 11.4827 11.4827 11.6171 11.6175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369-0.5459 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369-0.3779 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1369-0.2100 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043-0.0560 ( 9523 PWs) bands (ev): -41.9591 -41.9591 -41.4161 -41.4161 -41.3470 -41.3470 -41.3294 -41.3294 -18.0987 -18.0987 -13.9114 -13.9114 -13.8555 -13.8555 -13.4429 -13.4428 -4.1269 -4.1268 -2.4910 -2.4895 -2.2056 -2.2038 -2.0898 -2.0895 0.9123 0.9125 1.2449 1.2455 1.7600 1.7641 2.4099 2.4105 2.6036 2.6090 3.7239 3.7251 4.0377 4.0381 4.3254 4.3255 7.2186 7.2203 10.8473 10.8475 11.3141 11.3151 11.8385 11.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043 0.1119 ( 9513 PWs) bands (ev): -41.9601 -41.9601 -41.4049 -41.4049 -41.3470 -41.3470 -41.3395 -41.3395 -18.0864 -18.0864 -13.9078 -13.9078 -13.8657 -13.8657 -13.4637 -13.4637 -4.1746 -4.1745 -2.4130 -2.4113 -2.2615 -2.2596 -2.1856 -2.1853 1.0658 1.0666 1.2891 1.2896 1.7180 1.7200 2.4109 2.4114 2.5245 2.5271 3.8646 3.8648 4.1986 4.2005 4.3640 4.3657 7.0419 7.0434 11.1767 11.1767 11.4827 11.4827 11.6171 11.6175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043 0.2798 ( 9547 PWs) bands (ev): -41.9603 -41.9603 -41.3972 -41.3972 -41.3469 -41.3469 -41.3469 -41.3469 -18.0584 -18.0584 -13.9012 -13.9012 -13.9008 -13.9007 -13.5057 -13.5057 -4.1234 -4.1234 -2.3854 -2.3854 -2.3152 -2.3149 -2.3094 -2.3094 1.3388 1.3388 1.3463 1.3473 1.5638 1.5638 2.4258 2.4258 2.4338 2.4350 4.0309 4.0309 4.3462 4.3462 4.3600 4.3642 6.7828 6.7828 11.4362 11.4362 11.4378 11.4390 11.8016 11.8016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043-0.5599 ( 9547 PWs) bands (ev): -41.9594 -41.9594 -41.4041 -41.4041 -41.3469 -41.3469 -41.3408 -41.3408 -18.0427 -18.0427 -13.9277 -13.9276 -13.8978 -13.8978 -13.5249 -13.5248 -4.0301 -4.0301 -2.3972 -2.3956 -2.3492 -2.3487 -2.3392 -2.3375 1.2928 1.3010 1.3618 1.3629 1.6524 1.6619 2.3477 2.3485 2.4528 2.4539 4.0009 4.0039 4.3378 4.3396 4.3663 4.3689 6.6922 6.6933 11.4529 11.4533 11.5153 11.5164 11.9914 11.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043-0.3919 ( 9550 PWs) bands (ev): -41.9584 -41.9584 -41.4156 -41.4156 -41.3469 -41.3469 -41.3305 -41.3305 -18.0556 -18.0556 -13.9126 -13.9125 -13.9015 -13.9014 -13.5090 -13.5089 -3.9781 -3.9781 -2.4292 -2.4289 -2.3308 -2.3302 -2.2606 -2.2605 1.0489 1.0520 1.3207 1.3214 1.7602 1.7656 2.4514 2.4517 2.4601 2.4606 3.9137 3.9200 4.1973 4.1986 4.2412 4.2433 6.8312 6.8320 11.2366 11.2374 11.7577 11.7591 11.9079 11.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3043-0.2240 ( 9531 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3258 -41.3258 -18.0836 -18.0836 -13.9082 -13.9082 -13.8757 -13.8756 -13.4689 -13.4688 -4.0231 -4.0230 -2.5058 -2.5047 -2.2409 -2.2395 -2.1291 -2.1289 0.9068 0.9070 1.2575 1.2582 1.7626 1.7656 2.4327 2.4330 2.6004 2.6043 3.7815 3.7858 4.0243 4.0250 4.2358 4.2379 7.0960 7.0964 10.8941 10.8952 11.4723 11.4729 11.8978 11.8988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326 0.0140 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326 0.1820 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326 0.3499 ( 9547 PWs) bands (ev): -41.9594 -41.9594 -41.4041 -41.4041 -41.3469 -41.3469 -41.3408 -41.3408 -18.0427 -18.0427 -13.9277 -13.9276 -13.8978 -13.8978 -13.5249 -13.5248 -4.0301 -4.0301 -2.3972 -2.3956 -2.3492 -2.3487 -2.3392 -2.3375 1.2928 1.3010 1.3618 1.3629 1.6524 1.6619 2.3477 2.3485 2.4528 2.4539 4.0009 4.0039 4.3378 4.3396 4.3663 4.3689 6.6922 6.6933 11.4529 11.4533 11.5153 11.5164 11.9914 11.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326-0.4898 ( 9533 PWs) bands (ev): -41.9592 -41.9592 -41.4038 -41.4038 -41.3477 -41.3477 -41.3405 -41.3405 -18.0276 -18.0276 -13.9315 -13.9315 -13.9122 -13.9122 -13.5457 -13.5456 -3.9805 -3.9805 -2.4426 -2.4423 -2.3693 -2.3690 -2.3347 -2.3346 1.2035 1.2088 1.5572 1.5642 1.6318 1.6324 2.3296 2.3300 2.4400 2.4414 4.0552 4.0578 4.3067 4.3080 4.4218 4.4241 6.5690 6.5696 11.3538 11.3544 11.5570 11.5571 11.9597 11.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326-0.3219 ( 9552 PWs) bands (ev): -41.9585 -41.9585 -41.4127 -41.4127 -41.3474 -41.3474 -41.3327 -41.3327 -18.0413 -18.0413 -13.9245 -13.9245 -13.9068 -13.9067 -13.5268 -13.5267 -3.9549 -3.9549 -2.4533 -2.4510 -2.3729 -2.3716 -2.2633 -2.2616 1.0704 1.0740 1.5208 1.5280 1.6094 1.6192 2.3877 2.3920 2.4867 2.4900 3.9563 3.9611 4.2430 4.2467 4.3141 4.3184 6.7162 6.7168 11.3735 11.3753 11.6051 11.6061 12.0429 12.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5326-0.1539 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652 0.0000 ( 9530 PWs) bands (ev): -41.9581 -41.9581 -41.4231 -41.4231 -41.3462 -41.3462 -41.3241 -41.3241 -18.0973 -18.0973 -13.9191 -13.9191 -13.8548 -13.8548 -13.4432 -13.4432 -4.0503 -4.0501 -2.4735 -2.4697 -2.2648 -2.2614 -2.0736 -2.0687 0.9742 0.9756 1.0903 1.0908 1.8985 1.9046 2.3761 2.3806 2.5530 2.5594 3.5970 3.6040 4.0281 4.0352 4.2590 4.2627 7.2439 7.2458 10.7473 10.7491 11.5770 11.5795 12.0939 12.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652 0.1679 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652 0.3359 ( 9550 PWs) bands (ev): -41.9584 -41.9584 -41.4156 -41.4156 -41.3469 -41.3469 -41.3305 -41.3305 -18.0556 -18.0556 -13.9126 -13.9125 -13.9015 -13.9014 -13.5090 -13.5089 -3.9781 -3.9781 -2.4292 -2.4289 -2.3308 -2.3302 -2.2606 -2.2605 1.0489 1.0520 1.3207 1.3214 1.7602 1.7656 2.4514 2.4517 2.4601 2.4606 3.9137 3.9200 4.1973 4.1986 4.2412 4.2433 6.8312 6.8320 11.2366 11.2374 11.7577 11.7591 11.9079 11.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652-0.5038 ( 9552 PWs) bands (ev): -41.9585 -41.9585 -41.4127 -41.4127 -41.3474 -41.3474 -41.3327 -41.3327 -18.0413 -18.0413 -13.9245 -13.9245 -13.9068 -13.9067 -13.5268 -13.5267 -3.9549 -3.9549 -2.4533 -2.4510 -2.3729 -2.3716 -2.2633 -2.2616 1.0704 1.0740 1.5208 1.5280 1.6094 1.6192 2.3877 2.3920 2.4867 2.4900 3.9563 3.9611 4.2430 4.2467 4.3141 4.3184 6.7162 6.7168 11.3735 11.3753 11.6051 11.6061 12.0429 12.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652-0.3359 ( 9550 PWs) bands (ev): -41.9584 -41.9584 -41.4156 -41.4156 -41.3469 -41.3469 -41.3305 -41.3305 -18.0556 -18.0556 -13.9126 -13.9125 -13.9015 -13.9014 -13.5090 -13.5089 -3.9781 -3.9781 -2.4292 -2.4289 -2.3308 -2.3302 -2.2606 -2.2605 1.0489 1.0520 1.3207 1.3214 1.7602 1.7656 2.4514 2.4517 2.4601 2.4606 3.9137 3.9200 4.1973 4.1986 4.2412 4.2433 6.8312 6.8320 11.2366 11.2374 11.7577 11.7591 11.9079 11.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3652-0.1679 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978-0.0140 ( 9532 PWs) bands (ev): -41.9589 -41.9589 -41.4216 -41.4216 -41.3452 -41.3452 -41.3261 -41.3261 -18.1243 -18.1243 -13.9053 -13.9053 -13.8265 -13.8265 -13.4156 -13.4156 -4.1711 -4.1710 -2.3187 -2.3138 -2.2237 -2.2213 -2.0622 -2.0573 0.7668 0.7673 1.0284 1.0288 2.0609 2.0643 2.5152 2.5295 2.5997 2.6125 3.5070 3.5136 3.9250 3.9299 4.1395 4.1427 7.4063 7.4083 10.3034 10.3042 11.5130 11.5145 11.7413 11.7439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978 0.1539 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4212 -41.4212 -41.3460 -41.3460 -41.3258 -41.3258 -18.1109 -18.1109 -13.8998 -13.8998 -13.8473 -13.8472 -13.4357 -13.4357 -4.1197 -4.1195 -2.4083 -2.4051 -2.2291 -2.2283 -2.0578 -2.0543 0.7970 0.7973 1.0992 1.0997 1.9512 1.9549 2.5029 2.5148 2.6213 2.6308 3.6189 3.6252 4.0019 4.0067 4.1006 4.1050 7.2931 7.2939 10.5312 10.5325 11.4484 11.4488 11.7260 11.7277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978 0.3219 ( 9531 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3258 -41.3258 -18.0836 -18.0836 -13.9082 -13.9082 -13.8757 -13.8756 -13.4689 -13.4688 -4.0231 -4.0230 -2.5058 -2.5047 -2.2409 -2.2395 -2.1291 -2.1289 0.9068 0.9070 1.2575 1.2582 1.7626 1.7656 2.4327 2.4330 2.6004 2.6043 3.7815 3.7858 4.0243 4.0250 4.2358 4.2379 7.0960 7.0964 10.8941 10.8952 11.4723 11.4729 11.8978 11.8988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978-0.5179 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978-0.3499 ( 9525 PWs) bands (ev): -41.9582 -41.9582 -41.4208 -41.4208 -41.3464 -41.3464 -41.3262 -41.3262 -18.0836 -18.0836 -13.9165 -13.9164 -13.8689 -13.8689 -13.4672 -13.4671 -4.0258 -4.0257 -2.4404 -2.4369 -2.2994 -2.2971 -2.1450 -2.1415 1.0034 1.0049 1.1426 1.1439 1.8691 1.8743 2.3946 2.3998 2.5342 2.5392 3.7187 3.7257 4.0813 4.0893 4.2335 4.2384 7.0938 7.0953 10.9301 10.9319 11.6754 11.6776 11.9710 11.9726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1978-0.1820 ( 9539 PWs) bands (ev): -41.9587 -41.9587 -41.4214 -41.4214 -41.3453 -41.3453 -41.3263 -41.3263 -18.1109 -18.1109 -13.9081 -13.9081 -13.8399 -13.8399 -13.4345 -13.4345 -4.1238 -4.1237 -2.3184 -2.3165 -2.2206 -2.2185 -2.1602 -2.1599 0.8803 0.8804 1.0069 1.0079 2.0746 2.0759 2.4624 2.4634 2.5428 2.5450 3.6132 3.6192 3.9732 3.9733 4.1461 4.1480 7.2912 7.2934 10.4748 10.4758 11.6661 11.6678 11.8443 11.8462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0457 0.0420 ( 9542 PWs) bands (ev): -41.9589 -41.9589 -41.4217 -41.4217 -41.3445 -41.3445 -41.3266 -41.3266 -18.1250 -18.1250 -13.9323 -13.9323 -13.8044 -13.8044 -13.4062 -13.4062 -4.1801 -4.1801 -2.2674 -2.2674 -2.1843 -2.1843 -2.1715 -2.1715 0.7054 0.7054 1.3742 1.3742 1.6506 1.6506 2.5579 2.5579 2.6695 2.6695 3.4197 3.4197 3.9352 3.9352 4.2977 4.2977 7.4757 7.4757 10.3638 10.3638 11.5821 11.5821 11.6859 11.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0457 0.2100 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0457 0.3779 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0457-0.4618 ( 9522 PWs) bands (ev): -41.9580 -41.9580 -41.4202 -41.4202 -41.3478 -41.3478 -41.3255 -41.3255 -18.0704 -18.0704 -13.9412 -13.9412 -13.8748 -13.8748 -13.4671 -13.4671 -3.9834 -3.9834 -2.6077 -2.6077 -2.2496 -2.2496 -2.1219 -2.1219 1.2237 1.2237 1.3370 1.3370 1.5092 1.5092 2.2622 2.2622 2.5111 2.5111 3.7595 3.7595 4.0660 4.0660 4.5104 4.5104 7.0801 7.0801 10.9456 10.9456 11.9836 11.9836 12.0863 12.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131 0.0280 ( 9532 PWs) bands (ev): -41.9587 -41.9587 -41.4213 -41.4213 -41.3454 -41.3454 -41.3263 -41.3263 -18.1116 -18.1116 -13.9305 -13.9305 -13.8234 -13.8233 -13.4242 -13.4242 -4.1292 -4.1291 -2.3823 -2.3788 -2.2450 -2.2421 -2.0937 -2.0890 0.7873 0.7875 1.3667 1.3698 1.6482 1.6515 2.4982 2.5088 2.6222 2.6305 3.5085 3.5123 4.0152 4.0180 4.2806 4.2817 7.3589 7.3604 10.6165 10.6177 11.5081 11.5091 11.8498 11.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131 0.1960 ( 9544 PWs) bands (ev): -41.9591 -41.9591 -41.4165 -41.4165 -41.3453 -41.3453 -41.3307 -41.3307 -18.0987 -18.0987 -13.9303 -13.9302 -13.8359 -13.8359 -13.4433 -13.4432 -4.1315 -4.1315 -2.3406 -2.3382 -2.2404 -2.2400 -2.2172 -2.2147 0.9052 0.9053 1.3411 1.3475 1.6863 1.6919 2.4928 2.4962 2.5221 2.5233 3.6362 3.6387 4.1183 4.1196 4.3020 4.3027 7.2109 7.2129 10.8849 10.8862 11.6095 11.6103 11.8709 11.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131 0.3639 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131-0.4758 ( 9532 PWs) bands (ev): -41.9584 -41.9584 -41.4153 -41.4153 -41.3478 -41.3478 -41.3299 -41.3299 -18.0563 -18.0563 -13.9380 -13.9380 -13.8856 -13.8856 -13.4950 -13.4950 -3.9841 -3.9840 -2.5461 -2.5458 -2.2928 -2.2925 -2.1957 -2.1957 1.1963 1.2009 1.4094 1.4145 1.5537 1.5538 2.2836 2.2840 2.5082 2.5091 3.8577 3.8593 4.1373 4.1387 4.4782 4.4796 6.9018 6.9023 11.1187 11.1189 11.9131 11.9132 12.0427 12.0444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131-0.3079 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2131-0.1399 ( 9544 PWs) bands (ev): -41.9581 -41.9581 -41.4232 -41.4232 -41.3462 -41.3462 -41.3241 -41.3241 -18.0974 -18.0974 -13.9268 -13.9267 -13.8441 -13.8441 -13.4465 -13.4464 -4.0485 -4.0483 -2.4588 -2.4545 -2.2934 -2.2916 -2.0582 -2.0542 0.8203 0.8203 1.3988 1.4003 1.6084 1.6123 2.4613 2.4737 2.6376 2.6460 3.5771 3.5825 4.0791 4.0821 4.2063 4.2073 7.2418 7.2426 10.7866 10.7887 11.5714 11.5717 11.8116 11.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804 0.0140 ( 9524 PWs) bands (ev): -41.9582 -41.9582 -41.4206 -41.4206 -41.3470 -41.3470 -41.3257 -41.3257 -18.0843 -18.0843 -13.9329 -13.9328 -13.8608 -13.8608 -13.4546 -13.4545 -4.0306 -4.0305 -2.5452 -2.5432 -2.2515 -2.2487 -2.1013 -2.0977 1.0090 1.0093 1.3666 1.3719 1.5968 1.6030 2.3442 2.3484 2.5506 2.5553 3.6801 3.6840 4.0661 4.0695 4.4001 4.4013 7.1635 7.1651 10.9711 10.9728 11.5543 11.5574 12.1319 12.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804 0.1820 ( 9536 PWs) bands (ev): -41.9589 -41.9589 -41.4132 -41.4132 -41.3468 -41.3468 -41.3325 -41.3325 -18.0711 -18.0711 -13.9311 -13.9311 -13.8698 -13.8698 -13.4788 -13.4788 -4.0582 -4.0581 -2.4651 -2.4633 -2.2865 -2.2840 -2.2068 -2.2039 1.1360 1.1374 1.3326 1.3413 1.6409 1.6502 2.3423 2.3436 2.5051 2.5073 3.8040 3.8074 4.1789 4.1831 4.4026 4.4051 6.9890 6.9907 11.2138 11.2156 11.5998 11.6029 12.0951 12.0975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804 0.3499 ( 9547 PWs) bands (ev): -41.9594 -41.9594 -41.4041 -41.4041 -41.3469 -41.3469 -41.3408 -41.3408 -18.0427 -18.0427 -13.9277 -13.9276 -13.8978 -13.8978 -13.5249 -13.5248 -4.0301 -4.0301 -2.3972 -2.3956 -2.3492 -2.3487 -2.3392 -2.3375 1.2928 1.3010 1.3618 1.3629 1.6524 1.6619 2.3477 2.3485 2.4528 2.4539 4.0009 4.0039 4.3378 4.3396 4.3663 4.3689 6.6922 6.6933 11.4529 11.4533 11.5153 11.5164 11.9914 11.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804-0.4898 ( 9533 PWs) bands (ev): -41.9592 -41.9592 -41.4038 -41.4038 -41.3477 -41.3477 -41.3405 -41.3405 -18.0276 -18.0276 -13.9315 -13.9315 -13.9122 -13.9122 -13.5457 -13.5456 -3.9805 -3.9805 -2.4426 -2.4423 -2.3693 -2.3690 -2.3347 -2.3346 1.2035 1.2088 1.5572 1.5642 1.6318 1.6324 2.3296 2.3300 2.4400 2.4414 4.0552 4.0578 4.3067 4.3080 4.4218 4.4241 6.5690 6.5696 11.3538 11.3544 11.5570 11.5571 11.9597 11.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804-0.3219 ( 9552 PWs) bands (ev): -41.9585 -41.9585 -41.4127 -41.4127 -41.3474 -41.3474 -41.3327 -41.3327 -18.0413 -18.0413 -13.9245 -13.9245 -13.9068 -13.9067 -13.5268 -13.5267 -3.9549 -3.9549 -2.4533 -2.4510 -2.3729 -2.3716 -2.2633 -2.2616 1.0704 1.0740 1.5208 1.5280 1.6094 1.6192 2.3877 2.3920 2.4867 2.4900 3.9563 3.9611 4.2430 4.2467 4.3141 4.3184 6.7162 6.7168 11.3735 11.3753 11.6051 11.6061 12.0429 12.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3804-0.1539 ( 9539 PWs) bands (ev): -41.9580 -41.9580 -41.4204 -41.4204 -41.3472 -41.3472 -41.3259 -41.3259 -18.0697 -18.0697 -13.9288 -13.9288 -13.8772 -13.8771 -13.4816 -13.4815 -3.9766 -3.9765 -2.5293 -2.5271 -2.3014 -2.2995 -2.1378 -2.1348 0.9888 0.9899 1.4308 1.4355 1.5796 1.5862 2.3695 2.3750 2.5683 2.5728 3.7637 3.7683 4.0985 4.1015 4.3354 4.3372 7.0107 7.0115 11.1038 11.1056 11.6294 11.6316 11.9789 11.9818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4564 0.0841 ( 9522 PWs) bands (ev): -41.9580 -41.9580 -41.4202 -41.4202 -41.3478 -41.3478 -41.3255 -41.3255 -18.0704 -18.0704 -13.9412 -13.9412 -13.8748 -13.8748 -13.4671 -13.4671 -3.9834 -3.9834 -2.6077 -2.6077 -2.2496 -2.2496 -2.1219 -2.1219 1.2237 1.2237 1.3370 1.3370 1.5092 1.5092 2.2622 2.2622 2.5111 2.5111 3.7595 3.7595 4.0660 4.0660 4.5104 4.5104 7.0801 7.0801 10.9456 10.9456 11.9836 11.9836 12.0863 12.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4564 0.2520 ( 9532 PWs) bands (ev): -41.9584 -41.9584 -41.4153 -41.4153 -41.3478 -41.3478 -41.3299 -41.3299 -18.0563 -18.0563 -13.9380 -13.9380 -13.8856 -13.8856 -13.4950 -13.4950 -3.9841 -3.9840 -2.5461 -2.5458 -2.2928 -2.2925 -2.1957 -2.1957 1.1963 1.2009 1.4094 1.4145 1.5537 1.5538 2.2836 2.2840 2.5082 2.5091 3.8577 3.8593 4.1373 4.1387 4.4782 4.4796 6.9018 6.9023 11.1187 11.1189 11.9131 11.9132 12.0427 12.0444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4564 0.4200 ( 9533 PWs) bands (ev): -41.9592 -41.9592 -41.4038 -41.4038 -41.3477 -41.3477 -41.3405 -41.3405 -18.0276 -18.0276 -13.9315 -13.9315 -13.9122 -13.9122 -13.5457 -13.5456 -3.9805 -3.9805 -2.4426 -2.4423 -2.3693 -2.3690 -2.3347 -2.3346 1.2035 1.2088 1.5572 1.5642 1.6318 1.6324 2.3296 2.3300 2.4400 2.4414 4.0552 4.0578 4.3067 4.3080 4.4218 4.4241 6.5690 6.5696 11.3538 11.3544 11.5570 11.5571 11.9597 11.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4564-0.4198 ( 9502 PWs) bands (ev): -41.9596 -41.9596 -41.3962 -41.3962 -41.3477 -41.3477 -41.3477 -41.3477 -18.0129 -18.0129 -13.9285 -13.9285 -13.9281 -13.9281 -13.5681 -13.5681 -3.9768 -3.9768 -2.4043 -2.4043 -2.4034 -2.4034 -2.3966 -2.3966 1.2304 1.2304 1.6567 1.6567 1.6743 1.6743 2.3531 2.3531 2.3557 2.3557 4.1452 4.1452 4.3999 4.3999 4.4160 4.4160 6.4107 6.4107 11.3770 11.3770 11.3776 11.3776 11.7985 11.7985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3941 ev ! total energy = -201.77003705 Ry Harris-Foulkes estimate = -201.77003706 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -103.31278209 Ry hartree contribution = 66.42474908 Ry xc contribution = -49.65585612 Ry ewald contribution = -115.22614792 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file Li4CO4.save init_run : 20.64s CPU 32.52s WALL ( 1 calls) electrons : 1102.60s CPU 1121.90s WALL ( 1 calls) Called by init_run: wfcinit : 18.44s CPU 21.00s WALL ( 1 calls) potinit : 0.33s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 957.77s CPU 973.61s WALL ( 28 calls) sum_band : 141.94s CPU 143.29s WALL ( 28 calls) v_of_rho : 0.36s CPU 1.16s WALL ( 29 calls) v_h : 0.02s CPU 0.03s WALL ( 29 calls) v_xc : 0.33s CPU 0.84s WALL ( 29 calls) newd : 2.03s CPU 2.30s WALL ( 29 calls) mix_rho : 0.44s CPU 1.76s WALL ( 28 calls) Called by c_bands: init_us_2 : 2.58s CPU 3.56s WALL ( 6384 calls) cegterg : 928.64s CPU 944.01s WALL ( 3136 calls) Called by sum_band: sum_band:bec : 3.81s CPU 5.02s WALL ( 3136 calls) addusdens : 0.97s CPU 0.99s WALL ( 28 calls) Called by *egterg: h_psi : 639.44s CPU 647.35s WALL ( 11800 calls) s_psi : 34.65s CPU 34.79s WALL ( 11800 calls) g_psi : 1.41s CPU 1.40s WALL ( 8552 calls) cdiaghg : 125.21s CPU 124.82s WALL ( 11688 calls) cegterg:over : 61.85s CPU 59.45s WALL ( 8552 calls) cegterg:upda : 15.61s CPU 18.88s WALL ( 8552 calls) cegterg:last : 7.77s CPU 8.90s WALL ( 3136 calls) Called by h_psi: h_psi:vloc : 550.63s CPU 556.27s WALL ( 11800 calls) h_psi:vnl : 87.32s CPU 88.80s WALL ( 11800 calls) add_vuspsi : 27.03s CPU 31.08s WALL ( 11800 calls) General routines calbec : 82.32s CPU 78.60s WALL ( 14936 calls) fft : 0.58s CPU 1.54s WALL ( 547 calls) fftw : 627.24s CPU 632.97s WALL ( 1849500 calls) Parallel routines fft_scatter : 367.52s CPU 365.00s WALL ( 1850047 calls) PWSCF : 19m 4.69s CPU 20m32.42s WALL This run was terminated on: 5: 8:27 6Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=