Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 34 12 1035 473 101 Max 57 35 13 1038 485 103 Sum 2049 1229 435 37327 17217 3663 bravais-lattice index = 14 lattice parameter (alat) = 8.9215 a.u. unit-cell volume = 304.6721 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.921511 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.752733 celldm(5)= -0.752733 celldm(6)= 0.505465 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.505465 0.862847 0.000000 ) a(3) = ( -0.752733 -0.431424 0.497260 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.585811 1.005510 ) b(2) = ( 0.000000 1.158954 1.005510 ) b(3) = ( 0.000000 0.000000 2.011021 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) W 14.00 183.84000 W( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.2011021), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.4022041), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.6033062), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.8044082), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -1.0055103), wk = 0.0015625 k( 7) = ( 0.0000000 0.1448692 0.1256888), wk = 0.0031250 k( 8) = ( 0.0000000 0.1448692 0.3267908), wk = 0.0031250 k( 9) = ( 0.0000000 0.1448692 0.5278929), wk = 0.0031250 k( 10) = ( 0.0000000 0.1448692 0.7289950), wk = 0.0031250 k( 11) = ( 0.0000000 0.1448692 0.9300970), wk = 0.0031250 k( 12) = ( 0.0000000 0.1448692 -0.8798215), wk = 0.0031250 k( 13) = ( 0.0000000 0.1448692 -0.6787194), wk = 0.0031250 k( 14) = ( 0.0000000 0.1448692 -0.4776174), wk = 0.0031250 k( 15) = ( 0.0000000 0.1448692 -0.2765153), wk = 0.0031250 k( 16) = ( 0.0000000 0.1448692 -0.0754133), wk = 0.0031250 k( 17) = ( 0.0000000 0.2897385 0.2513776), wk = 0.0031250 k( 18) = ( 0.0000000 0.2897385 0.4524796), wk = 0.0031250 k( 19) = ( 0.0000000 0.2897385 0.6535817), wk = 0.0031250 k( 20) = ( 0.0000000 0.2897385 0.8546837), wk = 0.0031250 k( 21) = ( 0.0000000 0.2897385 1.0557858), wk = 0.0031250 k( 22) = ( 0.0000000 0.2897385 -0.7541327), wk = 0.0031250 k( 23) = ( 0.0000000 0.2897385 -0.5530307), wk = 0.0031250 k( 24) = ( 0.0000000 0.2897385 -0.3519286), wk = 0.0031250 k( 25) = ( 0.0000000 0.2897385 -0.1508265), wk = 0.0031250 k( 26) = ( 0.0000000 0.2897385 0.0502755), wk = 0.0031250 k( 27) = ( 0.0000000 0.4346077 0.3770664), wk = 0.0031250 k( 28) = ( 0.0000000 0.4346077 0.5781684), wk = 0.0031250 k( 29) = ( 0.0000000 0.4346077 0.7792705), wk = 0.0031250 k( 30) = ( 0.0000000 0.4346077 0.9803725), wk = 0.0031250 k( 31) = ( 0.0000000 0.4346077 1.1814746), wk = 0.0031250 k( 32) = ( 0.0000000 0.4346077 -0.6284439), wk = 0.0031250 k( 33) = ( 0.0000000 0.4346077 -0.4273419), wk = 0.0031250 k( 34) = ( 0.0000000 0.4346077 -0.2262398), wk = 0.0031250 k( 35) = ( 0.0000000 0.4346077 -0.0251378), wk = 0.0031250 k( 36) = ( 0.0000000 0.4346077 0.1759643), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5794770 -0.5027551), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5794770 -0.3016531), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5794770 -0.1005510), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0732263 0.1256888), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0732263 0.3267908), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0732263 0.5278929), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0732263 0.7289950), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0732263 0.9300970), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0732263 -0.8798215), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0732263 -0.6787194), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0732263 -0.4776174), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0732263 -0.2765153), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0732263 -0.0754133), wk = 0.0031250 k( 50) = ( 0.1250000 0.0716429 0.2513776), wk = 0.0031250 k( 51) = ( 0.1250000 0.0716429 0.4524796), wk = 0.0031250 k( 52) = ( 0.1250000 0.0716429 0.6535817), wk = 0.0031250 k( 53) = ( 0.1250000 0.0716429 0.8546837), wk = 0.0031250 k( 54) = ( 0.1250000 0.0716429 1.0557858), wk = 0.0031250 k( 55) = ( 0.1250000 0.0716429 -0.7541327), wk = 0.0031250 k( 56) = ( 0.1250000 0.0716429 -0.5530307), wk = 0.0031250 k( 57) = ( 0.1250000 0.0716429 -0.3519286), wk = 0.0031250 k( 58) = ( 0.1250000 0.0716429 -0.1508265), wk = 0.0031250 k( 59) = ( 0.1250000 0.0716429 0.0502755), wk = 0.0031250 k( 60) = ( 0.1250000 0.2165121 0.3770664), wk = 0.0031250 k( 61) = ( 0.1250000 0.2165121 0.5781684), wk = 0.0031250 k( 62) = ( 0.1250000 0.2165121 0.7792705), wk = 0.0031250 k( 63) = ( 0.1250000 0.2165121 0.9803725), wk = 0.0031250 k( 64) = ( 0.1250000 0.2165121 1.1814746), wk = 0.0031250 k( 65) = ( 0.1250000 0.2165121 -0.6284439), wk = 0.0031250 k( 66) = ( 0.1250000 0.2165121 -0.4273419), wk = 0.0031250 k( 67) = ( 0.1250000 0.2165121 -0.2262398), wk = 0.0031250 k( 68) = ( 0.1250000 0.2165121 -0.0251378), wk = 0.0031250 k( 69) = ( 0.1250000 0.2165121 0.1759643), wk = 0.0031250 k( 70) = ( 0.1250000 0.3613814 0.5027551), wk = 0.0062500 k( 71) = ( 0.1250000 0.3613814 0.7038572), wk = 0.0062500 k( 72) = ( 0.1250000 0.3613814 0.9049593), wk = 0.0062500 k( 73) = ( 0.1250000 0.3613814 -0.3016531), wk = 0.0062500 k( 74) = ( 0.1250000 0.3613814 -0.1005510), wk = 0.0062500 k( 75) = ( 0.1250000 -0.6527033 -0.3770664), wk = 0.0031250 k( 76) = ( 0.1250000 -0.6527033 -0.1759643), wk = 0.0031250 k( 77) = ( 0.1250000 -0.6527033 0.0251378), wk = 0.0031250 k( 78) = ( 0.1250000 -0.6527033 0.2262398), wk = 0.0031250 k( 79) = ( 0.1250000 -0.6527033 0.4273419), wk = 0.0031250 k( 80) = ( 0.1250000 -0.6527033 -1.3825767), wk = 0.0031250 k( 81) = ( 0.1250000 -0.6527033 -1.1814746), wk = 0.0031250 k( 82) = ( 0.1250000 -0.6527033 -0.9803725), wk = 0.0031250 k( 83) = ( 0.1250000 -0.6527033 -0.7792705), wk = 0.0031250 k( 84) = ( 0.1250000 -0.6527033 -0.5781684), wk = 0.0031250 k( 85) = ( 0.1250000 -0.5078341 -0.2513776), wk = 0.0031250 k( 86) = ( 0.1250000 -0.5078341 -0.0502755), wk = 0.0031250 k( 87) = ( 0.1250000 -0.5078341 0.1508265), wk = 0.0031250 k( 88) = ( 0.1250000 -0.5078341 0.3519286), wk = 0.0031250 k( 89) = ( 0.1250000 -0.5078341 0.5530307), wk = 0.0031250 k( 90) = ( 0.1250000 -0.5078341 -1.2568879), wk = 0.0031250 k( 91) = ( 0.1250000 -0.5078341 -1.0557858), wk = 0.0031250 k( 92) = ( 0.1250000 -0.5078341 -0.8546837), wk = 0.0031250 k( 93) = ( 0.1250000 -0.5078341 -0.6535817), wk = 0.0031250 k( 94) = ( 0.1250000 -0.5078341 -0.4524796), wk = 0.0031250 k( 95) = ( 0.1250000 -0.3629648 -0.1256888), wk = 0.0031250 k( 96) = ( 0.1250000 -0.3629648 0.0754133), wk = 0.0031250 k( 97) = ( 0.1250000 -0.3629648 0.2765153), wk = 0.0031250 k( 98) = ( 0.1250000 -0.3629648 0.4776174), wk = 0.0031250 k( 99) = ( 0.1250000 -0.3629648 0.6787194), wk = 0.0031250 k( 100) = ( 0.1250000 -0.3629648 -1.1311991), wk = 0.0031250 k( 101) = ( 0.1250000 -0.3629648 -0.9300970), wk = 0.0031250 k( 102) = ( 0.1250000 -0.3629648 -0.7289950), wk = 0.0031250 k( 103) = ( 0.1250000 -0.3629648 -0.5278929), wk = 0.0031250 k( 104) = ( 0.1250000 -0.3629648 -0.3267908), wk = 0.0031250 k( 105) = ( 0.1250000 -0.2180956 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.2180956 0.2011021), wk = 0.0062500 k( 107) = ( 0.1250000 -0.2180956 0.4022041), wk = 0.0062500 k( 108) = ( 0.1250000 -0.2180956 0.6033062), wk = 0.0062500 k( 109) = ( 0.1250000 -0.2180956 0.8044082), wk = 0.0062500 k( 110) = ( 0.1250000 -0.2180956 -1.0055103), wk = 0.0031250 k( 111) = ( 0.2500000 -0.1464527 0.2513776), wk = 0.0031250 k( 112) = ( 0.2500000 -0.1464527 0.4524796), wk = 0.0031250 k( 113) = ( 0.2500000 -0.1464527 0.6535817), wk = 0.0031250 k( 114) = ( 0.2500000 -0.1464527 0.8546837), wk = 0.0031250 k( 115) = ( 0.2500000 -0.1464527 1.0557858), wk = 0.0031250 k( 116) = ( 0.2500000 -0.1464527 -0.7541327), wk = 0.0031250 k( 117) = ( 0.2500000 -0.1464527 -0.5530307), wk = 0.0031250 k( 118) = ( 0.2500000 -0.1464527 -0.3519286), wk = 0.0031250 k( 119) = ( 0.2500000 -0.1464527 -0.1508265), wk = 0.0031250 k( 120) = ( 0.2500000 -0.1464527 0.0502755), wk = 0.0031250 k( 121) = ( 0.2500000 -0.0015834 0.3770664), wk = 0.0031250 k( 122) = ( 0.2500000 -0.0015834 0.5781684), wk = 0.0031250 k( 123) = ( 0.2500000 -0.0015834 0.7792705), wk = 0.0031250 k( 124) = ( 0.2500000 -0.0015834 0.9803725), wk = 0.0031250 k( 125) = ( 0.2500000 -0.0015834 1.1814746), wk = 0.0031250 k( 126) = ( 0.2500000 -0.0015834 -0.6284439), wk = 0.0031250 k( 127) = ( 0.2500000 -0.0015834 -0.4273419), wk = 0.0031250 k( 128) = ( 0.2500000 -0.0015834 -0.2262398), wk = 0.0031250 k( 129) = ( 0.2500000 -0.0015834 -0.0251378), wk = 0.0031250 k( 130) = ( 0.2500000 -0.0015834 0.1759643), wk = 0.0031250 k( 131) = ( 0.2500000 0.1432858 0.5027551), wk = 0.0062500 k( 132) = ( 0.2500000 0.1432858 0.7038572), wk = 0.0062500 k( 133) = ( 0.2500000 0.1432858 0.9049593), wk = 0.0062500 k( 134) = ( 0.2500000 0.1432858 -0.3016531), wk = 0.0062500 k( 135) = ( 0.2500000 0.1432858 -0.1005510), wk = 0.0062500 k( 136) = ( 0.2500000 0.2881550 0.6284439), wk = 0.0031250 k( 137) = ( 0.2500000 0.2881550 0.8295460), wk = 0.0031250 k( 138) = ( 0.2500000 0.2881550 1.0306481), wk = 0.0031250 k( 139) = ( 0.2500000 0.2881550 1.2317501), wk = 0.0031250 k( 140) = ( 0.2500000 0.2881550 1.4328522), wk = 0.0031250 k( 141) = ( 0.2500000 0.2881550 -0.3770664), wk = 0.0031250 k( 142) = ( 0.2500000 0.2881550 -0.1759643), wk = 0.0031250 k( 143) = ( 0.2500000 0.2881550 0.0251378), wk = 0.0031250 k( 144) = ( 0.2500000 0.2881550 0.2262398), wk = 0.0031250 k( 145) = ( 0.2500000 0.2881550 0.4273419), wk = 0.0031250 k( 146) = ( 0.2500000 -0.7259297 -0.2513776), wk = 0.0031250 k( 147) = ( 0.2500000 -0.7259297 -0.0502755), wk = 0.0031250 k( 148) = ( 0.2500000 -0.7259297 0.1508265), wk = 0.0031250 k( 149) = ( 0.2500000 -0.7259297 0.3519286), wk = 0.0031250 k( 150) = ( 0.2500000 -0.7259297 0.5530307), wk = 0.0031250 k( 151) = ( 0.2500000 -0.7259297 -1.2568879), wk = 0.0031250 k( 152) = ( 0.2500000 -0.7259297 -1.0557858), wk = 0.0031250 k( 153) = ( 0.2500000 -0.7259297 -0.8546837), wk = 0.0031250 k( 154) = ( 0.2500000 -0.7259297 -0.6535817), wk = 0.0031250 k( 155) = ( 0.2500000 -0.7259297 -0.4524796), wk = 0.0031250 k( 156) = ( 0.2500000 -0.5810604 -0.1256888), wk = 0.0031250 k( 157) = ( 0.2500000 -0.5810604 0.0754133), wk = 0.0031250 k( 158) = ( 0.2500000 -0.5810604 0.2765153), wk = 0.0031250 k( 159) = ( 0.2500000 -0.5810604 0.4776174), wk = 0.0031250 k( 160) = ( 0.2500000 -0.5810604 0.6787194), wk = 0.0031250 k( 161) = ( 0.2500000 -0.5810604 -1.1311991), wk = 0.0031250 k( 162) = ( 0.2500000 -0.5810604 -0.9300970), wk = 0.0031250 k( 163) = ( 0.2500000 -0.5810604 -0.7289950), wk = 0.0031250 k( 164) = ( 0.2500000 -0.5810604 -0.5278929), wk = 0.0031250 k( 165) = ( 0.2500000 -0.5810604 -0.3267908), wk = 0.0031250 k( 166) = ( 0.2500000 -0.4361912 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.4361912 0.2011021), wk = 0.0062500 k( 168) = ( 0.2500000 -0.4361912 0.4022041), wk = 0.0062500 k( 169) = ( 0.2500000 -0.4361912 0.6033062), wk = 0.0062500 k( 170) = ( 0.2500000 -0.4361912 0.8044082), wk = 0.0062500 k( 171) = ( 0.2500000 -0.4361912 -1.0055103), wk = 0.0031250 k( 172) = ( 0.2500000 -0.2913219 0.1256888), wk = 0.0031250 k( 173) = ( 0.2500000 -0.2913219 0.3267908), wk = 0.0031250 k( 174) = ( 0.2500000 -0.2913219 0.5278929), wk = 0.0031250 k( 175) = ( 0.2500000 -0.2913219 0.7289950), wk = 0.0031250 k( 176) = ( 0.2500000 -0.2913219 0.9300970), wk = 0.0031250 k( 177) = ( 0.2500000 -0.2913219 -0.8798215), wk = 0.0031250 k( 178) = ( 0.2500000 -0.2913219 -0.6787194), wk = 0.0031250 k( 179) = ( 0.2500000 -0.2913219 -0.4776174), wk = 0.0031250 k( 180) = ( 0.2500000 -0.2913219 -0.2765153), wk = 0.0031250 k( 181) = ( 0.2500000 -0.2913219 -0.0754133), wk = 0.0031250 k( 182) = ( 0.3750000 -0.2196790 0.3770664), wk = 0.0031250 k( 183) = ( 0.3750000 -0.2196790 0.5781684), wk = 0.0031250 k( 184) = ( 0.3750000 -0.2196790 0.7792705), wk = 0.0031250 k( 185) = ( 0.3750000 -0.2196790 0.9803725), wk = 0.0031250 k( 186) = ( 0.3750000 -0.2196790 1.1814746), wk = 0.0031250 k( 187) = ( 0.3750000 -0.2196790 -0.6284439), wk = 0.0031250 k( 188) = ( 0.3750000 -0.2196790 -0.4273419), wk = 0.0031250 k( 189) = ( 0.3750000 -0.2196790 -0.2262398), wk = 0.0031250 k( 190) = ( 0.3750000 -0.2196790 -0.0251378), wk = 0.0031250 k( 191) = ( 0.3750000 -0.2196790 0.1759643), wk = 0.0031250 k( 192) = ( 0.3750000 -0.0748098 0.5027551), wk = 0.0062500 k( 193) = ( 0.3750000 -0.0748098 0.7038572), wk = 0.0062500 k( 194) = ( 0.3750000 -0.0748098 0.9049593), wk = 0.0062500 k( 195) = ( 0.3750000 -0.0748098 -0.3016531), wk = 0.0062500 k( 196) = ( 0.3750000 -0.0748098 -0.1005510), wk = 0.0062500 k( 197) = ( 0.3750000 0.0700595 0.6284439), wk = 0.0031250 k( 198) = ( 0.3750000 0.0700595 0.8295460), wk = 0.0031250 k( 199) = ( 0.3750000 0.0700595 1.0306481), wk = 0.0031250 k( 200) = ( 0.3750000 0.0700595 1.2317501), wk = 0.0031250 k( 201) = ( 0.3750000 0.0700595 1.4328522), wk = 0.0031250 k( 202) = ( 0.3750000 0.0700595 -0.3770664), wk = 0.0031250 k( 203) = ( 0.3750000 0.0700595 -0.1759643), wk = 0.0031250 k( 204) = ( 0.3750000 0.0700595 0.0251378), wk = 0.0031250 k( 205) = ( 0.3750000 0.0700595 0.2262398), wk = 0.0031250 k( 206) = ( 0.3750000 0.0700595 0.4273419), wk = 0.0031250 k( 207) = ( 0.3750000 0.2149287 0.7541327), wk = 0.0031250 k( 208) = ( 0.3750000 0.2149287 0.9552348), wk = 0.0031250 k( 209) = ( 0.3750000 0.2149287 1.1563368), wk = 0.0031250 k( 210) = ( 0.3750000 0.2149287 1.3574389), wk = 0.0031250 k( 211) = ( 0.3750000 0.2149287 1.5585410), wk = 0.0031250 k( 212) = ( 0.3750000 0.2149287 -0.2513776), wk = 0.0031250 k( 213) = ( 0.3750000 0.2149287 -0.0502755), wk = 0.0031250 k( 214) = ( 0.3750000 0.2149287 0.1508265), wk = 0.0031250 k( 215) = ( 0.3750000 0.2149287 0.3519286), wk = 0.0031250 k( 216) = ( 0.3750000 0.2149287 0.5530307), wk = 0.0031250 k( 217) = ( 0.3750000 -0.7991560 -0.1256888), wk = 0.0031250 k( 218) = ( 0.3750000 -0.7991560 0.0754133), wk = 0.0031250 k( 219) = ( 0.3750000 -0.7991560 0.2765153), wk = 0.0031250 k( 220) = ( 0.3750000 -0.7991560 0.4776174), wk = 0.0031250 k( 221) = ( 0.3750000 -0.7991560 0.6787194), wk = 0.0031250 k( 222) = ( 0.3750000 -0.7991560 -1.1311991), wk = 0.0031250 k( 223) = ( 0.3750000 -0.7991560 -0.9300970), wk = 0.0031250 k( 224) = ( 0.3750000 -0.7991560 -0.7289950), wk = 0.0031250 k( 225) = ( 0.3750000 -0.7991560 -0.5278929), wk = 0.0031250 k( 226) = ( 0.3750000 -0.7991560 -0.3267908), wk = 0.0031250 k( 227) = ( 0.3750000 -0.6542868 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.6542868 0.2011021), wk = 0.0062500 k( 229) = ( 0.3750000 -0.6542868 0.4022041), wk = 0.0062500 k( 230) = ( 0.3750000 -0.6542868 0.6033062), wk = 0.0062500 k( 231) = ( 0.3750000 -0.6542868 0.8044082), wk = 0.0062500 k( 232) = ( 0.3750000 -0.6542868 -1.0055103), wk = 0.0031250 k( 233) = ( 0.3750000 -0.5094175 0.1256888), wk = 0.0031250 k( 234) = ( 0.3750000 -0.5094175 0.3267908), wk = 0.0031250 k( 235) = ( 0.3750000 -0.5094175 0.5278929), wk = 0.0031250 k( 236) = ( 0.3750000 -0.5094175 0.7289950), wk = 0.0031250 k( 237) = ( 0.3750000 -0.5094175 0.9300970), wk = 0.0031250 k( 238) = ( 0.3750000 -0.5094175 -0.8798215), wk = 0.0031250 k( 239) = ( 0.3750000 -0.5094175 -0.6787194), wk = 0.0031250 k( 240) = ( 0.3750000 -0.5094175 -0.4776174), wk = 0.0031250 k( 241) = ( 0.3750000 -0.5094175 -0.2765153), wk = 0.0031250 k( 242) = ( 0.3750000 -0.5094175 -0.0754133), wk = 0.0031250 k( 243) = ( 0.3750000 -0.3645483 0.2513776), wk = 0.0031250 k( 244) = ( 0.3750000 -0.3645483 0.4524796), wk = 0.0031250 k( 245) = ( 0.3750000 -0.3645483 0.6535817), wk = 0.0031250 k( 246) = ( 0.3750000 -0.3645483 0.8546837), wk = 0.0031250 k( 247) = ( 0.3750000 -0.3645483 1.0557858), wk = 0.0031250 k( 248) = ( 0.3750000 -0.3645483 -0.7541327), wk = 0.0031250 k( 249) = ( 0.3750000 -0.3645483 -0.5530307), wk = 0.0031250 k( 250) = ( 0.3750000 -0.3645483 -0.3519286), wk = 0.0031250 k( 251) = ( 0.3750000 -0.3645483 -0.1508265), wk = 0.0031250 k( 252) = ( 0.3750000 -0.3645483 0.0502755), wk = 0.0031250 k( 253) = ( -0.5000000 0.2929054 -0.5027551), wk = 0.0031250 k( 254) = ( -0.5000000 0.2929054 -0.3016531), wk = 0.0062500 k( 255) = ( -0.5000000 0.2929054 -0.1005510), wk = 0.0062500 k( 256) = ( -0.5000000 0.4377746 -0.3770664), wk = 0.0031250 k( 257) = ( -0.5000000 0.4377746 -0.1759643), wk = 0.0031250 k( 258) = ( -0.5000000 0.4377746 0.0251378), wk = 0.0031250 k( 259) = ( -0.5000000 0.4377746 0.2262398), wk = 0.0031250 k( 260) = ( -0.5000000 0.4377746 0.4273419), wk = 0.0031250 k( 261) = ( -0.5000000 0.4377746 -1.3825767), wk = 0.0031250 k( 262) = ( -0.5000000 0.4377746 -1.1814746), wk = 0.0031250 k( 263) = ( -0.5000000 0.4377746 -0.9803725), wk = 0.0031250 k( 264) = ( -0.5000000 0.4377746 -0.7792705), wk = 0.0031250 k( 265) = ( -0.5000000 0.4377746 -0.5781684), wk = 0.0031250 k( 266) = ( -0.5000000 0.5826439 -0.2513776), wk = 0.0031250 k( 267) = ( -0.5000000 0.5826439 -0.0502755), wk = 0.0031250 k( 268) = ( -0.5000000 0.5826439 0.1508265), wk = 0.0031250 k( 269) = ( -0.5000000 0.5826439 0.3519286), wk = 0.0031250 k( 270) = ( -0.5000000 0.5826439 0.5530307), wk = 0.0031250 k( 271) = ( -0.5000000 0.5826439 -1.2568879), wk = 0.0031250 k( 272) = ( -0.5000000 0.5826439 -1.0557858), wk = 0.0031250 k( 273) = ( -0.5000000 0.5826439 -0.8546837), wk = 0.0031250 k( 274) = ( -0.5000000 0.5826439 -0.6535817), wk = 0.0031250 k( 275) = ( -0.5000000 0.5826439 -0.4524796), wk = 0.0031250 k( 276) = ( -0.5000000 0.7275131 -0.1256888), wk = 0.0031250 k( 277) = ( -0.5000000 0.7275131 0.0754133), wk = 0.0031250 k( 278) = ( -0.5000000 0.7275131 0.2765153), wk = 0.0031250 k( 279) = ( -0.5000000 0.7275131 0.4776174), wk = 0.0031250 k( 280) = ( -0.5000000 0.7275131 0.6787194), wk = 0.0031250 k( 281) = ( -0.5000000 0.7275131 -1.1311991), wk = 0.0031250 k( 282) = ( -0.5000000 0.7275131 -0.9300970), wk = 0.0031250 k( 283) = ( -0.5000000 0.7275131 -0.7289950), wk = 0.0031250 k( 284) = ( -0.5000000 0.7275131 -0.5278929), wk = 0.0031250 k( 285) = ( -0.5000000 0.7275131 -0.3267908), wk = 0.0031250 k( 286) = ( -0.5000000 -0.2865716 -1.0055103), wk = 0.0015625 k( 287) = ( -0.5000000 -0.2865716 -0.8044082), wk = 0.0031250 k( 288) = ( -0.5000000 -0.2865716 -0.6033062), wk = 0.0031250 k( 289) = ( -0.5000000 -0.2865716 -0.4022041), wk = 0.0031250 k( 290) = ( -0.5000000 -0.2865716 -0.2011021), wk = 0.0031250 k( 291) = ( -0.5000000 -0.2865716 -2.0110206), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 37327 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17217 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 128, 30) NL pseudopotentials 0.06 Mb ( 64, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1038) G-vector shells 0.00 Mb ( 497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 128, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 21.99803, renormalised to 22.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.8 total cpu time spent up to now is 39.4 secs total energy = -181.82440334 Ry Harris-Foulkes estimate = -181.84631939 Ry estimated scf accuracy < 0.04485227 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.2 secs total energy = -181.82664673 Ry Harris-Foulkes estimate = -181.83250227 Ry estimated scf accuracy < 0.00860779 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73.9 secs total energy = -181.82774639 Ry Harris-Foulkes estimate = -181.83385961 Ry estimated scf accuracy < 0.01606431 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 2.1 total cpu time spent up to now is 89.1 secs total energy = -181.83061973 Ry Harris-Foulkes estimate = -181.83068812 Ry estimated scf accuracy < 0.00017441 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-07, avg # of iterations = 2.3 total cpu time spent up to now is 105.9 secs total energy = -181.83066337 Ry Harris-Foulkes estimate = -181.83066496 Ry estimated scf accuracy < 0.00000569 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.1 total cpu time spent up to now is 122.0 secs total energy = -181.83066437 Ry Harris-Foulkes estimate = -181.83066442 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.3 total cpu time spent up to now is 138.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2147 PWs) bands (ev): -58.7812 -58.7812 -30.2017 -30.2017 -20.4587 -20.4587 -20.4172 -20.4172 0.9280 0.9280 8.7879 8.7879 10.1593 10.1593 12.2634 12.2634 12.3957 12.3957 12.6635 12.6635 15.8987 15.8987 17.0451 17.0451 18.4192 18.4192 18.8602 18.8602 19.0780 19.0780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2011 ( 2167 PWs) bands (ev): -58.7803 -58.7803 -30.2057 -30.2057 -20.4620 -20.4620 -20.4345 -20.4345 1.2271 1.2271 9.0634 9.0634 9.6802 9.6802 11.8695 11.8695 12.3468 12.3468 13.1193 13.1193 14.6569 14.6569 16.6317 16.6317 18.3471 18.3471 18.7387 18.7387 18.9855 18.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4022 ( 2167 PWs) bands (ev): -58.7780 -58.7780 -30.2158 -30.2158 -20.4783 -20.4783 -20.4700 -20.4700 2.0878 2.0878 9.0241 9.0241 9.6408 9.6408 10.6687 10.6687 12.4886 12.4886 12.7955 12.7955 13.4182 13.4182 16.7836 16.7836 18.5155 18.5155 18.7018 18.7018 18.8775 18.8775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6033 ( 2160 PWs) bands (ev): -58.7752 -58.7752 -30.2279 -30.2279 -20.5294 -20.5294 -20.4795 -20.4795 3.3799 3.3799 8.6259 8.6259 9.4274 9.4274 9.5738 9.5738 12.2343 12.2343 12.7430 12.7430 13.0767 13.0767 17.7571 17.7571 18.0372 18.0372 18.4085 18.4085 18.9709 18.9710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8044 ( 2152 PWs) bands (ev): -58.7729 -58.7729 -30.2376 -30.2376 -20.5686 -20.5686 -20.4865 -20.4865 4.7374 4.7374 8.4645 8.4645 8.8566 8.8566 8.9441 8.9441 11.7154 11.7154 12.3844 12.3844 13.4286 13.4286 17.3914 17.3914 17.8107 17.8107 17.9367 17.9367 18.6541 18.6541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0055 ( 2146 PWs) bands (ev): -58.7720 -58.7720 -30.2412 -30.2412 -20.5832 -20.5832 -20.4890 -20.4890 5.3409 5.3409 8.4272 8.4272 8.6113 8.6113 9.3632 9.3632 10.4552 10.4552 12.2484 12.2484 13.6508 13.6508 17.4794 17.4794 17.5775 17.5775 17.7181 17.7181 18.8316 18.8316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.1257 ( 2162 PWs) bands (ev): -58.7805 -58.7805 -30.2048 -30.2048 -20.4643 -20.4643 -20.4280 -20.4280 1.2019 1.2019 8.5080 8.5080 10.1533 10.1533 12.1661 12.1661 12.5244 12.5244 12.7909 12.7909 15.0884 15.0884 16.3876 16.3876 17.5025 17.5025 19.1634 19.1634 19.3404 19.3405 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 0.9623 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.3268 ( 2171 PWs) bands (ev): -58.7788 -58.7788 -30.2124 -30.2124 -20.4863 -20.4863 -20.4451 -20.4451 1.8574 1.8574 8.4337 8.4337 9.8385 9.8385 11.5818 11.5818 12.2071 12.2071 13.1968 13.1968 13.7588 13.7588 16.4151 16.4151 17.2473 17.2473 18.9013 18.9013 19.3688 19.3689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.5279 ( 2168 PWs) bands (ev): -58.7762 -58.7762 -30.2235 -30.2235 -20.5227 -20.5227 -20.4643 -20.4643 3.0061 3.0061 7.8479 7.8479 9.7754 9.7754 10.8101 10.8101 11.8802 11.8802 12.8846 12.8846 13.1596 13.1596 17.2342 17.2342 17.6371 17.6371 18.6295 18.6295 19.2775 19.2775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.7290 ( 2160 PWs) bands (ev): -58.7738 -58.7738 -30.2337 -30.2337 -20.5571 -20.5571 -20.4797 -20.4797 4.4008 4.4008 7.3205 7.3205 9.0735 9.0735 10.3541 10.3541 12.1459 12.1459 12.4242 12.4242 13.0666 13.0666 16.9124 16.9124 17.6637 17.6637 17.9076 17.9076 18.8226 18.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.9301 ( 2155 PWs) bands (ev): -58.7725 -58.7725 -30.2393 -30.2393 -20.5759 -20.5759 -20.4878 -20.4878 5.3459 5.3459 7.1291 7.1291 9.1908 9.1908 10.0563 10.0563 10.8980 10.8980 12.3849 12.3849 13.2331 13.2331 16.4650 16.4650 17.3352 17.3352 18.0325 18.0325 19.1121 19.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.8798 ( 2152 PWs) bands (ev): -58.7727 -58.7727 -30.2385 -30.2385 -20.5731 -20.5731 -20.4866 -20.4866 5.2048 5.2048 7.1452 7.1452 9.0428 9.0428 10.1540 10.1540 11.2074 11.2074 12.4014 12.4014 13.1875 13.1875 16.5239 16.5239 17.4208 17.4208 17.9797 17.9797 19.0073 19.0073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.6787 ( 2166 PWs) bands (ev): -58.7744 -58.7744 -30.2314 -30.2314 -20.5496 -20.5496 -20.4765 -20.4765 4.0562 4.0562 7.4274 7.4274 9.2206 9.2206 10.4369 10.4369 12.2023 12.2023 12.4962 12.4962 13.0718 13.0718 17.0921 17.0921 17.7288 17.7288 18.0160 18.0160 18.8504 18.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.4776 ( 2169 PWs) bands (ev): -58.7769 -58.7769 -30.2206 -30.2206 -20.5131 -20.5131 -20.4597 -20.4597 2.6816 2.6816 8.0061 8.0061 9.8837 9.8837 10.9822 10.9822 11.8668 11.8668 12.9407 12.9407 13.2760 13.2760 17.0782 17.0782 17.5262 17.5262 18.7071 18.7071 19.2607 19.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.2765 ( 2175 PWs) bands (ev): -58.7794 -58.7794 -30.2100 -30.2100 -20.4790 -20.4790 -20.4402 -20.4402 1.6422 1.6422 8.5151 8.5151 9.8344 9.8344 11.7839 11.7839 12.3098 12.3098 13.1913 13.1913 14.0618 14.0618 16.3002 16.3002 17.1990 17.1990 18.9753 18.9753 19.4311 19.4311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.0754 ( 2163 PWs) bands (ev): -58.7807 -58.7807 -30.2039 -30.2039 -20.4619 -20.4619 -20.4256 -20.4256 1.1272 1.1272 8.4791 8.4791 10.2920 10.2920 12.1808 12.1808 12.4530 12.4530 12.8047 12.8047 15.2605 15.2605 16.4944 16.4944 17.7964 17.7964 18.9826 18.9826 19.2942 19.2942 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.2514 ( 2165 PWs) bands (ev): -58.7789 -58.7789 -30.2122 -30.2122 -20.4972 -20.4972 -20.4340 -20.4340 1.9992 1.9992 7.7263 7.7263 9.9886 9.9886 11.5345 11.5345 12.7595 12.7595 13.2192 13.2192 14.1559 14.1559 15.9275 15.9275 16.8151 16.8151 19.0593 19.0594 19.4100 19.4100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.4525 ( 2160 PWs) bands (ev): -58.7771 -58.7771 -30.2201 -30.2201 -20.5304 -20.5304 -20.4407 -20.4407 2.9632 2.9632 7.0225 7.0225 10.0976 10.0976 10.7127 10.7127 12.5126 12.5126 13.0485 13.0485 13.6420 13.6420 16.8355 16.8355 17.0982 17.0982 18.8435 18.8435 19.1712 19.1712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.6536 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2286 -30.2286 -20.5527 -20.5527 -20.4601 -20.4601 4.2878 4.2878 6.2511 6.2511 9.3975 9.3975 10.9613 10.9613 12.4579 12.4579 12.8497 12.8497 13.1105 13.1105 16.3875 16.3875 17.4517 17.4517 18.4426 18.4426 18.9983 18.9983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.8547 ( 2151 PWs) bands (ev): -58.7737 -58.7737 -30.2344 -30.2344 -20.5604 -20.5604 -20.4804 -20.4804 5.2682 5.2682 6.0501 6.0501 9.0967 9.0967 11.2748 11.2748 11.5454 11.5454 12.7119 12.7119 13.0229 13.0229 15.4812 15.4812 17.0492 17.0492 18.1874 18.1874 19.3157 19.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 1.0558 ( 2150 PWs) bands (ev): -58.7734 -58.7734 -30.2356 -30.2356 -20.5610 -20.5610 -20.4859 -20.4859 5.3063 5.3063 6.2318 6.2318 9.4031 9.4031 10.5230 10.5230 11.7167 11.7167 12.6739 12.6739 12.9525 12.9525 15.3659 15.3659 16.8273 16.8273 18.2383 18.2383 19.6635 19.6635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.7541 ( 2150 PWs) bands (ev): -58.7743 -58.7743 -30.2319 -30.2319 -20.5581 -20.5581 -20.4711 -20.4711 4.9229 4.9229 6.0182 6.0182 9.1042 9.1042 11.2474 11.2474 12.0347 12.0347 12.7817 12.7817 13.0633 13.0633 15.8197 15.8197 17.3210 17.3210 18.1753 18.1753 19.0576 19.0576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.5530 ( 2160 PWs) bands (ev): -58.7761 -58.7761 -30.2245 -30.2245 -20.5434 -20.5434 -20.4494 -20.4494 3.6002 3.6002 6.6091 6.6091 9.8426 9.8426 10.7004 10.7004 12.4841 12.4841 12.9931 12.9931 13.2951 13.2951 16.9053 16.9053 17.3261 17.3261 18.8044 18.8044 19.2797 19.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.3519 ( 2158 PWs) bands (ev): -58.7780 -58.7780 -30.2159 -30.2159 -20.5145 -20.5145 -20.4353 -20.4353 2.4216 2.4216 7.4260 7.4260 9.9813 9.9813 11.1348 11.1348 12.6515 12.6515 13.1801 13.1801 13.9254 13.9254 16.2826 16.2826 16.8977 16.8977 18.9330 18.9330 19.2834 19.2834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.1508 ( 2171 PWs) bands (ev): -58.7795 -58.7795 -30.2095 -30.2095 -20.4805 -20.4805 -20.4369 -20.4369 1.7105 1.7105 7.8614 7.8614 10.2767 10.2767 11.7973 11.7973 12.6199 12.6199 13.0625 13.0625 14.3287 14.3287 15.9915 15.9915 17.0795 17.0795 19.0150 19.0150 19.3743 19.3743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.0503 ( 2173 PWs) bands (ev): -58.7798 -58.7798 -30.2081 -30.2081 -20.4678 -20.4678 -20.4423 -20.4423 1.5640 1.5640 7.8891 7.8891 10.7325 10.7325 11.6562 11.6562 12.4927 12.4927 12.9673 12.9673 14.3523 14.3523 16.1733 16.1733 17.6832 17.6832 18.5715 18.5715 19.5304 19.5305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 0.3771 ( 2143 PWs) bands (ev): -58.7772 -58.7772 -30.2196 -30.2196 -20.5387 -20.5387 -20.4307 -20.4307 3.2464 3.2464 6.4304 6.4304 9.7647 9.7647 10.7088 10.7088 12.7240 12.7240 13.0110 13.0110 14.5481 14.5481 16.7150 16.7150 17.3350 17.3350 18.6694 18.6694 19.0249 19.0249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 0.5782 ( 2150 PWs) bands (ev): -58.7761 -58.7761 -30.2243 -30.2243 -20.5547 -20.5547 -20.4380 -20.4380 4.4226 4.4226 5.4235 5.4235 9.6699 9.6699 10.4569 10.4569 12.6231 12.6231 12.9321 12.9321 14.4560 14.4560 16.7880 16.7880 17.4118 17.4118 18.8103 18.8103 19.0609 19.0609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 0.7793 ( 2153 PWs) bands (ev): -58.7752 -58.7752 -30.2281 -30.2281 -20.5495 -20.5495 -20.4616 -20.4616 4.6117 4.6117 5.8167 5.8167 9.1667 9.1667 11.1010 11.1010 12.2591 12.2591 13.0221 13.0221 13.8948 13.8948 15.4503 15.4503 17.1295 17.1295 18.3195 18.3195 19.3457 19.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 0.9804 ( 2149 PWs) bands (ev): -58.7748 -58.7748 -30.2296 -30.2296 -20.5360 -20.5360 -20.4828 -20.4828 4.3105 4.3105 6.5000 6.5000 9.7423 9.7423 10.5165 10.5165 12.1101 12.1101 12.9319 12.9319 13.3179 13.3179 15.3770 15.3770 16.5652 16.5652 18.3208 18.3208 20.1222 20.1222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 1.1815 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2287 -30.2287 -20.5457 -20.5457 -20.4684 -20.4684 4.4942 4.4942 6.0826 6.0826 9.2019 9.2019 11.1700 11.1700 12.0730 12.0730 13.0186 13.0186 13.7046 13.7046 15.3497 15.3497 16.9728 16.9728 18.2828 18.2828 19.5008 19.5008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346-0.6284 ( 2146 PWs) bands (ev): -58.7759 -58.7759 -30.2254 -30.2254 -20.5553 -20.5553 -20.4428 -20.4428 4.7295 4.7295 5.2342 5.2342 9.4821 9.4821 10.6187 10.6187 12.5980 12.5980 12.9633 12.9633 14.3490 14.3490 16.3783 16.3783 17.4050 17.4050 18.7357 18.7357 19.1071 19.1071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346-0.4273 ( 2144 PWs) bands (ev): -58.7769 -58.7769 -30.2208 -30.2208 -20.5447 -20.5447 -20.4305 -20.4305 3.5088 3.5088 6.1688 6.1688 9.8586 9.8586 10.4956 10.4956 12.6876 12.6876 12.9520 12.9520 14.6154 14.6154 16.9241 16.9241 17.4593 17.4593 18.5985 18.5985 18.9658 18.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346-0.2262 ( 2166 PWs) bands (ev): -58.7779 -58.7779 -30.2166 -30.2166 -20.5148 -20.5148 -20.4393 -20.4393 2.6342 2.6342 7.0885 7.0885 9.7667 9.7667 11.3426 11.3426 12.7869 12.7869 12.9641 12.9641 13.9921 13.9921 16.4546 16.4546 17.0844 17.0844 18.8016 18.8016 19.1880 19.1880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346-0.0251 ( 2161 PWs) bands (ev): -58.7783 -58.7783 -30.2146 -30.2146 -20.4774 -20.4774 -20.4666 -20.4666 2.2818 2.2818 7.3823 7.3823 10.7719 10.7719 11.4020 11.4020 12.0376 12.0376 12.7594 12.7594 13.6653 13.6653 16.7791 16.7791 17.2922 17.2922 18.6541 18.6541 19.4687 19.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4346 0.1760 ( 2160 PWs) bands (ev): -58.7781 -58.7781 -30.2158 -30.2158 -20.5055 -20.5055 -20.4447 -20.4447 2.4942 2.4942 7.2238 7.2238 9.9228 9.9228 11.5399 11.5399 12.5845 12.5845 12.8916 12.8916 13.8529 13.8529 16.5365 16.5365 17.0945 17.0945 18.7609 18.7609 19.2586 19.2586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5795-0.5028 ( 2150 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5563 -20.5563 -20.4287 -20.4287 4.7253 4.7253 4.8953 4.8953 9.6503 9.6503 10.4118 10.4118 12.6299 12.6299 12.8129 12.8129 15.0823 15.0823 17.3678 17.3678 18.1666 18.1666 18.2712 18.2712 18.7889 18.7889 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 0.9757 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5795-0.3017 ( 2153 PWs) bands (ev): -58.7765 -58.7765 -30.2226 -30.2226 -20.5443 -20.5443 -20.4399 -20.4399 3.8215 3.8215 6.0353 6.0353 9.3542 9.3542 10.9090 10.9090 12.6951 12.6951 12.9283 12.9283 14.3551 14.3551 16.8578 16.8578 17.1351 17.1351 18.7600 18.7600 19.0662 19.0662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5795-0.1006 ( 2160 PWs) bands (ev): -58.7766 -58.7766 -30.2223 -30.2223 -20.5150 -20.5150 -20.4679 -20.4679 3.2925 3.2925 6.8573 6.8573 9.7825 9.7825 11.2581 11.2581 12.1805 12.1805 12.9546 12.9546 13.2832 13.2832 16.5905 16.5905 16.9227 16.9227 18.4579 18.4579 19.7349 19.7349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732 0.1257 ( 2162 PWs) bands (ev): -58.7805 -58.7805 -30.2048 -30.2048 -20.4643 -20.4643 -20.4280 -20.4280 1.2019 1.2019 8.5080 8.5080 10.1533 10.1533 12.1661 12.1661 12.5244 12.5244 12.7909 12.7909 15.0884 15.0884 16.3876 16.3876 17.5025 17.5025 19.1634 19.1634 19.3404 19.3404 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 0.9623 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732 0.3268 ( 2171 PWs) bands (ev): -58.7788 -58.7788 -30.2124 -30.2124 -20.4863 -20.4863 -20.4451 -20.4451 1.8574 1.8574 8.4337 8.4337 9.8385 9.8385 11.5818 11.5818 12.2071 12.2071 13.1968 13.1968 13.7588 13.7588 16.4151 16.4151 17.2473 17.2473 18.9013 18.9013 19.3688 19.3689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732 0.5279 ( 2168 PWs) bands (ev): -58.7762 -58.7762 -30.2235 -30.2235 -20.5227 -20.5227 -20.4643 -20.4643 3.0061 3.0061 7.8479 7.8479 9.7754 9.7754 10.8101 10.8101 11.8802 11.8802 12.8846 12.8846 13.1596 13.1596 17.2342 17.2342 17.6371 17.6371 18.6295 18.6295 19.2775 19.2775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732 0.7290 ( 2160 PWs) bands (ev): -58.7738 -58.7738 -30.2337 -30.2337 -20.5571 -20.5571 -20.4797 -20.4797 4.4008 4.4008 7.3205 7.3205 9.0735 9.0735 10.3541 10.3541 12.1459 12.1459 12.4242 12.4242 13.0666 13.0666 16.9124 16.9124 17.6637 17.6637 17.9076 17.9076 18.8226 18.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732 0.9301 ( 2155 PWs) bands (ev): -58.7725 -58.7725 -30.2393 -30.2393 -20.5759 -20.5759 -20.4878 -20.4878 5.3459 5.3459 7.1291 7.1291 9.1908 9.1908 10.0563 10.0563 10.8980 10.8980 12.3849 12.3849 13.2331 13.2331 16.4650 16.4650 17.3352 17.3352 18.0325 18.0325 19.1121 19.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732-0.8798 ( 2152 PWs) bands (ev): -58.7727 -58.7727 -30.2385 -30.2385 -20.5731 -20.5731 -20.4866 -20.4866 5.2048 5.2048 7.1452 7.1452 9.0428 9.0428 10.1540 10.1540 11.2074 11.2074 12.4014 12.4014 13.1875 13.1875 16.5239 16.5239 17.4208 17.4208 17.9797 17.9797 19.0073 19.0073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732-0.6787 ( 2166 PWs) bands (ev): -58.7744 -58.7744 -30.2314 -30.2314 -20.5496 -20.5496 -20.4765 -20.4765 4.0562 4.0562 7.4274 7.4274 9.2206 9.2206 10.4369 10.4369 12.2023 12.2023 12.4962 12.4962 13.0718 13.0718 17.0921 17.0921 17.7288 17.7288 18.0160 18.0160 18.8504 18.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732-0.4776 ( 2169 PWs) bands (ev): -58.7769 -58.7769 -30.2206 -30.2206 -20.5131 -20.5131 -20.4597 -20.4597 2.6816 2.6816 8.0061 8.0061 9.8837 9.8837 10.9822 10.9822 11.8668 11.8668 12.9407 12.9407 13.2760 13.2760 17.0782 17.0782 17.5262 17.5262 18.7071 18.7071 19.2607 19.2607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732-0.2765 ( 2175 PWs) bands (ev): -58.7794 -58.7794 -30.2100 -30.2100 -20.4790 -20.4790 -20.4402 -20.4402 1.6422 1.6422 8.5151 8.5151 9.8344 9.8344 11.7839 11.7839 12.3098 12.3098 13.1913 13.1913 14.0618 14.0618 16.3002 16.3002 17.1990 17.1990 18.9753 18.9753 19.4311 19.4311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0732-0.0754 ( 2163 PWs) bands (ev): -58.7807 -58.7807 -30.2039 -30.2039 -20.4619 -20.4619 -20.4256 -20.4256 1.1272 1.1272 8.4791 8.4791 10.2920 10.2920 12.1808 12.1808 12.4530 12.4530 12.8047 12.8047 15.2605 15.2605 16.4944 16.4944 17.7964 17.7964 18.9826 18.9826 19.2942 19.2942 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 0.2514 ( 2169 PWs) bands (ev): -58.7798 -58.7798 -30.2079 -30.2079 -20.4654 -20.4654 -20.4437 -20.4437 1.5456 1.5456 7.8904 7.8904 10.8520 10.8520 11.5557 11.5557 12.5033 12.5033 12.9476 12.9476 14.3532 14.3532 16.2014 16.2014 17.8807 17.8807 18.4066 18.4066 19.6000 19.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 0.4525 ( 2160 PWs) bands (ev): -58.7773 -58.7773 -30.2189 -30.2189 -20.4913 -20.4913 -20.4735 -20.4735 2.5195 2.5195 7.9886 7.9886 10.3976 10.3976 10.7763 10.7763 11.9819 11.9819 12.6930 12.6930 13.2549 13.2549 17.0551 17.0551 17.8192 17.8192 18.7429 18.7429 19.2454 19.2454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 0.6536 ( 2162 PWs) bands (ev): -58.7745 -58.7745 -30.2308 -30.2308 -20.5410 -20.5410 -20.4821 -20.4821 3.8643 3.8643 7.7368 7.7368 9.4185 9.4185 10.2663 10.2663 12.0981 12.0981 12.4142 12.4142 13.0837 13.0837 16.7826 16.7826 17.6777 17.6777 18.2185 18.2185 19.1777 19.1777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 0.8547 ( 2148 PWs) bands (ev): -58.7725 -58.7725 -30.2391 -30.2391 -20.5749 -20.5749 -20.4876 -20.4876 5.0858 5.0858 7.7308 7.7308 8.8317 8.8317 9.6220 9.6220 11.5352 11.5352 12.4292 12.4292 13.3769 13.3769 15.9646 15.9646 17.5653 17.5653 17.9229 17.9229 19.1720 19.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 1.0558 ( 2149 PWs) bands (ev): -58.7720 -58.7720 -30.2410 -30.2410 -20.5823 -20.5823 -20.4888 -20.4888 5.3583 5.3583 7.9991 7.9991 8.7111 8.7111 9.2893 9.2893 11.2057 11.2057 12.4683 12.4683 13.4489 13.4489 15.7531 15.7531 17.5636 17.5636 18.2581 18.2581 19.0939 19.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716-0.7541 ( 2157 PWs) bands (ev): -58.7733 -58.7733 -30.2357 -30.2357 -20.5608 -20.5608 -20.4854 -20.4854 4.5479 4.5479 7.6404 7.6404 9.0694 9.0694 9.9434 9.9434 11.9738 11.9738 12.3548 12.3548 13.2465 13.2465 16.3178 16.3178 17.5951 17.5951 17.8046 17.8046 19.3232 19.3232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716-0.5530 ( 2173 PWs) bands (ev): -58.7759 -58.7759 -30.2251 -30.2251 -20.5172 -20.5172 -20.4780 -20.4780 3.1633 3.1633 7.8885 7.8885 9.8679 9.8679 10.6055 10.6055 11.8843 11.8843 12.6895 12.6895 12.9827 12.9827 17.1527 17.1527 17.7549 17.7549 18.8573 18.8573 19.1727 19.1727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716-0.3519 ( 2167 PWs) bands (ev): -58.7787 -58.7787 -30.2130 -30.2130 -20.4698 -20.4698 -20.4653 -20.4653 1.9725 1.9725 7.9845 7.9845 10.7596 10.7596 10.9881 10.9881 12.4212 12.4212 12.6716 12.6716 13.7271 13.7271 16.5894 16.5894 17.8685 17.8685 18.5999 18.5999 19.3100 19.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716-0.1508 ( 2167 PWs) bands (ev): -58.7807 -58.7807 -30.2042 -30.2042 -20.4624 -20.4624 -20.4274 -20.4274 1.2534 1.2534 7.7725 7.7725 11.0764 11.0764 12.0087 12.0087 12.5135 12.5135 12.9392 12.9392 15.1362 15.1362 16.0926 16.0926 17.8308 17.8308 18.2526 18.2526 19.8656 19.8656 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 0.4311 0.4311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0716 0.0503 ( 2170 PWs) bands (ev): -58.7811 -58.7811 -30.2022 -30.2022 -20.4608 -20.4608 -20.4187 -20.4187 1.1051 1.1051 7.6964 7.6964 11.3140 11.3140 12.2101 12.2101 12.5307 12.5307 12.7949 12.7949 15.7890 15.7890 16.1135 16.1135 17.7162 17.7162 18.1608 18.1608 19.9623 19.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3771 ( 2161 PWs) bands (ev): -58.7782 -58.7782 -30.2152 -30.2152 -20.4958 -20.4958 -20.4514 -20.4514 2.3883 2.3883 7.3116 7.3116 10.1608 10.1608 11.7166 11.7166 12.2289 12.2289 12.8592 12.8592 13.7582 13.7582 16.6500 16.6500 17.1466 17.1466 18.7049 18.7049 19.3415 19.3415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.5782 ( 2158 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5325 -20.5325 -20.4697 -20.4697 3.6041 3.6041 7.0397 7.0397 9.7749 9.7749 10.9984 10.9984 11.9537 11.9537 12.6891 12.6891 13.1322 13.1322 16.4924 16.4924 17.3601 17.3601 18.6616 18.6616 19.2237 19.2237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.7793 ( 2144 PWs) bands (ev): -58.7733 -58.7733 -30.2356 -30.2356 -20.5636 -20.5636 -20.4828 -20.4828 4.9221 4.9221 6.7101 6.7101 9.2231 9.2231 10.7274 10.7274 11.7156 11.7156 12.4786 12.4786 13.1798 13.1798 15.4278 15.4278 17.3891 17.3891 18.1818 18.1818 18.8577 18.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.9804 ( 2147 PWs) bands (ev): -58.7723 -58.7723 -30.2397 -30.2397 -20.5773 -20.5773 -20.4882 -20.4882 5.4065 5.4065 7.0838 7.0838 9.1459 9.1459 9.7167 9.7167 11.7807 11.7807 12.6844 12.6844 12.9155 12.9155 15.0741 15.0741 17.3394 17.3394 18.4475 18.4475 19.0507 19.0507 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 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 1.1815 ( 2138 PWs) bands (ev): -58.7729 -58.7729 -30.2372 -30.2372 -20.5690 -20.5690 -20.4849 -20.4849 5.1507 5.1507 6.7530 6.7530 9.1318 9.1318 10.4918 10.4918 11.7628 11.7628 12.4365 12.4365 13.1598 13.1598 15.2916 15.2916 17.3688 17.3688 18.2026 18.2026 18.8520 18.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6284 ( 2156 PWs) bands (ev): -58.7749 -58.7749 -30.2290 -30.2290 -20.5414 -20.5414 -20.4736 -20.4736 3.9499 3.9499 6.9215 6.9215 9.6452 9.6452 10.9473 10.9473 11.8714 11.8714 12.6324 12.6324 13.1362 13.1362 16.1724 16.1724 17.3934 17.3934 18.6330 18.6330 18.9401 18.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.4273 ( 2162 PWs) bands (ev): -58.7776 -58.7776 -30.2180 -30.2180 -20.5045 -20.5045 -20.4563 -20.4563 2.6572 2.6572 7.2955 7.2955 10.0387 10.0387 11.5328 11.5328 12.0913 12.0913 12.8449 12.8449 13.5082 13.5082 16.9012 16.9012 17.1217 17.1217 18.7384 18.7384 19.3407 19.3407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2262 ( 2175 PWs) bands (ev): -58.7798 -58.7798 -30.2083 -30.2083 -20.4753 -20.4753 -20.4365 -20.4365 1.7612 1.7612 7.1906 7.1906 10.7769 10.7769 12.0095 12.0095 12.7668 12.7668 12.9809 12.9809 14.5931 14.5931 15.8653 15.8653 17.0869 17.0869 18.4680 18.4680 19.6448 19.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0251 ( 2175 PWs) bands (ev): -58.7808 -58.7808 -30.2038 -30.2038 -20.4641 -20.4641 -20.4249 -20.4249 1.4001 1.4001 7.0228 7.0228 11.8288 11.8288 12.0648 12.0648 12.6949 12.6949 12.9528 12.9528 15.2889 15.2889 15.7509 15.7509 17.2601 17.2601 17.8160 17.8160 20.2887 20.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1760 ( 2173 PWs) bands (ev): -58.7802 -58.7802 -30.2065 -30.2065 -20.4707 -20.4707 -20.4322 -20.4322 1.6178 1.6178 7.1317 7.1317 11.0425 11.0425 12.0830 12.0830 12.7989 12.7989 13.0332 13.0332 14.8631 14.8631 15.7168 15.7168 17.0925 17.0925 18.3326 18.3326 19.7575 19.7575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3614 0.5028 ( 2151 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5380 -20.5380 -20.4458 -20.4458 3.6423 3.6423 6.3136 6.3136 9.3410 9.3410 11.0794 11.0794 12.6590 12.6590 12.9358 12.9358 14.0205 14.0205 16.7092 16.7092 17.0461 17.0461 18.6776 18.6776 19.2111 19.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3614 0.7039 ( 2151 PWs) bands (ev): -58.7746 -58.7746 -30.2304 -30.2304 -20.5559 -20.5559 -20.4659 -20.4659 4.9010 4.9010 5.7028 5.7028 9.6464 9.6464 10.6256 10.6256 12.1822 12.1822 13.0058 13.0058 13.5881 13.5881 15.2012 15.2012 17.3686 17.3686 18.5322 18.5322 18.8781 18.8781 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3614 0.9050 ( 2141 PWs) bands (ev): -58.7735 -58.7735 -30.2351 -30.2351 -20.5608 -20.5608 -20.4832 -20.4832 4.9237 4.9237 6.5711 6.5711 9.3009 9.3009 10.9480 10.9480 11.5411 11.5411 12.6682 12.6682 13.1118 13.1118 15.1271 15.1271 17.1897 17.1897 18.4866 18.4866 18.8922 18.8922 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 0.5976 0.5976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3614-0.3017 ( 2160 PWs) bands (ev): -58.7785 -58.7785 -30.2143 -30.2143 -20.5076 -20.5076 -20.4358 -20.4358 2.6085 2.6085 6.6977 6.6977 9.4998 9.4998 11.9391 11.9391 12.8692 12.8692 13.1772 13.1772 14.4930 14.4930 16.1067 16.1067 17.2478 17.2478 18.4873 18.4873 19.2478 19.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3614-0.1006 ( 2162 PWs) bands (ev): -58.7797 -58.7797 -30.2091 -30.2091 -20.4764 -20.4764 -20.4407 -20.4407 2.0580 2.0580 6.5659 6.5659 10.8188 10.8188 12.3676 12.3676 12.5604 12.5604 13.0666 13.0666 14.5430 14.5430 16.0792 16.0792 16.8995 16.8995 18.1283 18.1283 19.8815 19.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-0.3771 ( 2146 PWs) bands (ev): -58.7759 -58.7759 -30.2254 -30.2254 -20.5553 -20.5553 -20.4428 -20.4428 4.7296 4.7296 5.2342 5.2342 9.4816 9.4816 10.6191 10.6191 12.5975 12.5975 12.9635 12.9635 14.3494 14.3494 16.3782 16.3782 17.4051 17.4051 18.7349 18.7349 19.1076 19.1076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-0.1760 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2286 -30.2286 -20.5454 -20.5454 -20.4674 -20.4674 4.0511 4.0511 6.6160 6.6160 9.7127 9.7127 10.7638 10.7638 12.2141 12.2141 12.6831 12.6831 13.2022 13.2022 16.1022 16.1022 17.4166 17.4166 18.6368 18.6368 18.9118 18.9118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527 0.0251 ( 2162 PWs) bands (ev): -58.7748 -58.7748 -30.2295 -30.2295 -20.5358 -20.5358 -20.4813 -20.4813 3.8479 3.8479 7.2902 7.2902 9.5983 9.5983 11.0265 11.0265 11.5535 11.5535 12.6031 12.6031 13.0304 13.0304 16.3085 16.3085 17.2803 17.2803 18.6701 18.6701 19.2068 19.2068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527 0.2262 ( 2153 PWs) bands (ev): -58.7752 -58.7752 -30.2280 -30.2280 -20.5492 -20.5492 -20.4608 -20.4608 4.1837 4.1837 6.2743 6.2743 9.7922 9.7922 10.5603 10.5603 12.4669 12.4669 12.8411 12.8411 13.2938 13.2938 16.0648 16.0648 17.4098 17.4098 18.6831 18.6831 18.9393 18.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527 0.4273 ( 2148 PWs) bands (ev): -58.7761 -58.7761 -30.2244 -30.2244 -20.5549 -20.5549 -20.4382 -20.4382 4.7810 4.7810 5.0840 5.0840 9.2374 9.2374 10.8370 10.8370 12.6153 12.6153 12.9176 12.9176 14.6511 14.6511 16.6983 16.6983 17.3769 17.3769 18.7122 18.7122 19.0879 19.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-1.3826 ( 2155 PWs) bands (ev): -58.7772 -58.7772 -30.2199 -30.2199 -20.5396 -20.5396 -20.4319 -20.4319 3.7151 3.7151 5.9853 5.9853 8.5766 8.5766 11.7439 11.7439 12.7459 12.7459 12.9417 12.9417 14.9920 14.9920 16.7158 16.7158 18.0916 18.0916 18.3861 18.3861 19.0833 19.0833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-1.1815 ( 2160 PWs) bands (ev): -58.7780 -58.7780 -30.2162 -30.2162 -20.5071 -20.5071 -20.4465 -20.4465 3.0141 3.0141 6.2904 6.2904 9.3202 9.3202 12.1808 12.1808 12.5883 12.5883 13.2284 13.2284 14.2985 14.2985 16.2721 16.2721 17.1221 17.1221 18.6482 18.6482 19.3309 19.3309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-0.9804 ( 2154 PWs) bands (ev): -58.7783 -58.7783 -30.2150 -30.2150 -20.4793 -20.4793 -20.4685 -20.4685 2.8164 2.8164 6.2426 6.2426 10.6061 10.6061 11.0789 11.0789 13.0210 13.0210 13.2161 13.2161 13.8250 13.8250 16.1940 16.1940 16.8162 16.8162 18.7422 18.7422 19.5777 19.5777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-0.7793 ( 2162 PWs) bands (ev): -58.7779 -58.7779 -30.2169 -30.2169 -20.5163 -20.5163 -20.4410 -20.4410 3.1443 3.1443 6.2892 6.2892 8.9867 8.9867 12.2008 12.2008 12.6443 12.6443 13.1540 13.1540 14.5237 14.5237 16.3204 16.3204 17.3489 17.3489 18.5931 18.5931 19.2202 19.2202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6527-0.5782 ( 2150 PWs) bands (ev): -58.7769 -58.7769 -30.2210 -30.2210 -20.5454 -20.5454 -20.4315 -20.4315 3.9606 3.9606 5.7707 5.7707 8.6514 8.6514 11.5414 11.5414 12.7034 12.7034 12.8993 12.8993 15.0159 15.0159 16.9074 16.9074 17.9597 17.9597 18.4776 18.4776 19.0581 19.0581 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-0.2514 ( 2159 PWs) bands (ev): -58.7766 -58.7766 -30.2223 -30.2223 -20.5373 -20.5373 -20.4447 -20.4447 3.2720 3.2720 6.8124 6.8124 10.0359 10.0359 10.6351 10.6351 12.4825 12.4825 13.0161 13.0161 13.4687 13.4687 16.9908 16.9908 17.1853 17.1853 18.8382 18.8382 19.2245 19.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-0.0503 ( 2166 PWs) bands (ev): -58.7766 -58.7766 -30.2220 -30.2220 -20.5076 -20.5076 -20.4726 -20.4726 2.8493 2.8493 7.8872 7.8872 10.0696 10.0696 10.8363 10.8363 11.8384 11.8384 12.7493 12.7493 13.0892 13.0892 17.1555 17.1555 17.7217 17.7217 18.7883 18.7883 19.3376 19.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078 0.1508 ( 2168 PWs) bands (ev): -58.7766 -58.7766 -30.2222 -30.2222 -20.5222 -20.5222 -20.4587 -20.4587 2.9917 2.9917 7.4534 7.4534 9.9767 9.9767 10.9780 10.9780 12.0204 12.0204 12.8469 12.8469 13.2164 13.2164 17.0593 17.0593 17.3621 17.3621 18.8468 18.8468 19.3620 19.3620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078 0.3519 ( 2152 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5490 -20.5490 -20.4344 -20.4344 3.6801 3.6801 6.1428 6.1428 9.7430 9.7430 10.6745 10.6745 12.5670 12.5670 12.9790 12.9790 14.1929 14.1929 17.0641 17.0641 17.3394 17.3394 18.7064 18.7064 18.9878 18.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078 0.5530 ( 2142 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5556 -20.5556 -20.4297 -20.4297 4.7591 4.7591 5.0099 5.0099 8.6763 8.6763 11.4534 11.4534 12.6059 12.6059 12.8281 12.8281 15.0067 15.0067 17.2593 17.2593 17.9669 17.9669 18.5677 18.5677 18.7829 18.7829 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-1.2569 ( 2150 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5387 -20.5387 -20.4469 -20.4469 4.1633 4.1633 5.8546 5.8546 8.3643 8.3643 11.9711 11.9711 12.4811 12.4811 13.0530 13.0530 14.6310 14.6310 16.5675 16.5675 16.8379 16.8379 18.2066 18.2066 19.3495 19.3495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-1.0558 ( 2149 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5084 -20.5084 -20.4768 -20.4768 3.8067 3.8067 6.0779 6.0779 9.6557 9.6557 10.6766 10.6766 12.9529 12.9529 13.2617 13.2617 13.9262 13.9262 15.9537 15.9537 16.2922 16.2922 17.7828 17.7828 20.5143 20.5143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-0.8547 ( 2153 PWs) bands (ev): -58.7765 -58.7765 -30.2226 -30.2226 -20.5236 -20.5236 -20.4617 -20.4617 3.9268 3.9268 6.0452 6.0452 8.8509 8.8509 11.5298 11.5298 12.6261 12.6261 13.2169 13.2169 14.2485 14.2485 16.1439 16.1439 16.5034 16.5034 17.9278 17.9278 19.9356 19.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-0.6536 ( 2146 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5498 -20.5498 -20.4358 -20.4358 4.5078 4.5078 5.4066 5.4066 8.3441 8.3441 11.7886 11.7886 12.6060 12.6060 12.9037 12.9037 14.9102 14.9102 16.9990 16.9990 17.4120 17.4120 18.5120 18.5120 19.0667 19.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5078-0.4525 ( 2145 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5553 -20.5553 -20.4292 -20.4292 4.1969 4.1969 5.5220 5.5220 9.1887 9.1887 11.0506 11.0506 12.5790 12.5790 12.8569 12.8569 14.8031 14.8031 17.2695 17.2695 17.7203 17.7203 18.5920 18.5920 18.7214 18.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-0.1257 ( 2166 PWs) bands (ev): -58.7782 -58.7782 -30.2150 -30.2150 -20.4947 -20.4947 -20.4499 -20.4499 2.1040 2.1040 8.3107 8.3107 9.8794 9.8794 11.3752 11.3752 12.0785 12.0785 13.1042 13.1042 13.5607 13.5607 16.6057 16.6057 17.3307 17.3307 18.8312 18.8312 19.3134 19.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630 0.0754 ( 2169 PWs) bands (ev): -58.7783 -58.7783 -30.2146 -30.2146 -20.4851 -20.4851 -20.4574 -20.4574 2.0309 2.0309 8.5071 8.5071 9.9508 9.9508 11.1002 11.1002 12.2584 12.2584 12.9775 12.9775 13.5265 13.5265 16.6533 16.6533 17.7546 17.7546 18.8382 18.8382 19.1562 19.1562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630 0.2765 ( 2164 PWs) bands (ev): -58.7777 -58.7777 -30.2173 -30.2173 -20.5227 -20.5227 -20.4340 -20.4340 2.5356 2.5356 7.4277 7.4277 10.0072 10.0072 11.0906 11.0906 12.3933 12.3933 13.2956 13.2956 13.7526 13.7526 16.4362 16.4362 16.8448 16.8448 18.6711 18.6711 19.4640 19.4640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630 0.4776 ( 2158 PWs) bands (ev): -58.7767 -58.7767 -30.2220 -30.2220 -20.5490 -20.5490 -20.4313 -20.4313 3.5537 3.5537 6.2653 6.2653 9.4506 9.4506 11.1584 11.1584 12.4357 12.4357 12.9868 12.9868 14.2586 14.2586 16.9791 16.9791 17.3459 17.3459 18.4230 18.4230 19.1806 19.1806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630 0.6787 ( 2149 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5546 -20.5546 -20.4487 -20.4487 4.8479 4.8479 5.4381 5.4381 8.5192 8.5192 11.8323 11.8323 12.4469 12.4469 12.7835 12.7835 13.9683 13.9683 16.7563 16.7563 17.1962 17.1962 18.2488 18.2488 18.8744 18.8744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-1.1312 ( 2141 PWs) bands (ev): -58.7749 -58.7749 -30.2292 -30.2292 -20.5418 -20.5418 -20.4755 -20.4755 4.9231 4.9231 5.7875 5.7875 8.8363 8.8363 11.0669 11.0669 12.5096 12.5096 12.9238 12.9238 13.6789 13.6789 15.7622 15.7622 16.4181 16.4181 17.4908 17.4908 20.2748 20.2748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-0.9301 ( 2146 PWs) bands (ev): -58.7748 -58.7748 -30.2296 -30.2296 -20.5382 -20.5382 -20.4808 -20.4808 4.8730 4.8730 5.8571 5.8571 9.1868 9.1868 10.5882 10.5882 12.6310 12.6310 12.9286 12.9286 13.6462 13.6462 15.6481 15.6481 16.2576 16.2576 17.4250 17.4250 20.7501 20.7501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-0.7290 ( 2149 PWs) bands (ev): -58.7754 -58.7754 -30.2274 -30.2274 -20.5526 -20.5526 -20.4552 -20.4552 5.0858 5.0858 5.3518 5.3518 8.4340 8.4340 11.9322 11.9322 12.3391 12.3391 12.7898 12.7898 13.8771 13.8771 16.4647 16.4647 17.0288 17.0288 17.9659 17.9659 19.0913 19.0913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-0.5279 ( 2155 PWs) bands (ev): -58.7764 -58.7764 -30.2232 -30.2232 -20.5525 -20.5525 -20.4340 -20.4340 3.8692 3.8692 6.0207 6.0207 9.1694 9.1694 11.3415 11.3415 12.4368 12.4368 12.9306 12.9306 14.2274 14.2274 17.1168 17.1168 17.4231 17.4231 18.4323 18.4323 19.2255 19.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3630-0.3268 ( 2160 PWs) bands (ev): -58.7775 -58.7775 -30.2184 -30.2184 -20.5308 -20.5308 -20.4312 -20.4312 2.7466 2.7466 7.1161 7.1161 10.0371 10.0371 10.9248 10.9248 12.4510 12.4510 13.2475 13.2475 13.9279 13.9279 16.4823 16.4823 16.9069 16.9069 18.5963 18.5963 19.3934 19.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181 0.0000 ( 2185 PWs) bands (ev): -58.7799 -58.7799 -30.2078 -30.2078 -20.4639 -20.4639 -20.4434 -20.4434 1.3928 1.3928 9.2044 9.2044 9.5005 9.5005 11.5926 11.5926 12.3751 12.3751 13.2922 13.2922 14.1456 14.1456 16.5288 16.5288 18.3724 18.3724 18.7605 18.7605 18.9362 18.9362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181 0.2011 ( 2163 PWs) bands (ev): -58.7792 -58.7792 -30.2106 -30.2106 -20.4877 -20.4877 -20.4343 -20.4343 1.6886 1.6886 8.6844 8.6844 9.4692 9.4692 11.9680 11.9680 12.3378 12.3378 13.1439 13.1439 14.1385 14.1385 16.3016 16.3016 16.6710 16.6710 18.8406 18.8406 19.9012 19.9012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181 0.4022 ( 2159 PWs) bands (ev): -58.7776 -58.7776 -30.2179 -30.2179 -20.5222 -20.5222 -20.4370 -20.4370 2.5410 2.5410 7.5574 7.5574 9.9114 9.9114 11.3297 11.3297 12.0974 12.0974 13.3089 13.3089 13.5971 13.5971 16.5772 16.5772 16.8806 16.8806 18.5609 18.5609 19.5417 19.5417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181 0.6033 ( 2153 PWs) bands (ev): -58.7756 -58.7756 -30.2265 -30.2265 -20.5483 -20.5483 -20.4543 -20.4543 3.8192 3.8192 6.6870 6.6870 9.2055 9.2055 11.7244 11.7244 11.8092 11.8092 12.8793 12.8793 13.2282 13.2282 17.1852 17.1852 17.4311 17.4311 18.3493 18.3493 19.0327 19.0327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181 0.8044 ( 2150 PWs) bands (ev): -58.7739 -58.7739 -30.2333 -30.2333 -20.5596 -20.5596 -20.4762 -20.4762 5.1125 5.1125 6.1499 6.1499 8.7502 8.7502 11.6935 11.6935 11.7988 11.7988 12.5250 12.5250 12.7729 12.7729 16.6169 16.6169 17.0094 17.0094 17.6748 17.6748 19.3846 19.3846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2181-1.0055 ( 2156 PWs) bands (ev): -58.7733 -58.7733 -30.2358 -30.2358 -20.5610 -20.5610 -20.4870 -20.4870 5.6058 5.6058 5.9693 5.9693 9.6265 9.6265 10.0859 10.0859 11.7901 11.7901 12.5317 12.5317 12.8919 12.8919 16.2385 16.2385 16.7012 16.7012 17.3970 17.3970 20.6803 20.6803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 0.2514 ( 2165 PWs) bands (ev): -58.7789 -58.7789 -30.2122 -30.2122 -20.4972 -20.4972 -20.4340 -20.4340 1.9992 1.9992 7.7263 7.7263 9.9886 9.9886 11.5345 11.5345 12.7595 12.7595 13.2192 13.2192 14.1559 14.1559 15.9275 15.9275 16.8151 16.8151 19.0594 19.0594 19.4100 19.4100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 0.4525 ( 2160 PWs) bands (ev): -58.7771 -58.7771 -30.2201 -30.2201 -20.5304 -20.5304 -20.4407 -20.4407 2.9632 2.9632 7.0225 7.0225 10.0976 10.0976 10.7127 10.7127 12.5126 12.5126 13.0485 13.0485 13.6420 13.6420 16.8355 16.8355 17.0982 17.0982 18.8435 18.8435 19.1712 19.1712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 0.6536 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2286 -30.2286 -20.5527 -20.5527 -20.4601 -20.4601 4.2878 4.2878 6.2511 6.2511 9.3975 9.3975 10.9613 10.9613 12.4579 12.4579 12.8497 12.8497 13.1105 13.1105 16.3875 16.3875 17.4517 17.4517 18.4426 18.4426 18.9983 18.9983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 0.8547 ( 2151 PWs) bands (ev): -58.7737 -58.7737 -30.2344 -30.2344 -20.5604 -20.5604 -20.4804 -20.4804 5.2682 5.2682 6.0501 6.0501 9.0967 9.0967 11.2748 11.2748 11.5454 11.5454 12.7119 12.7119 13.0229 13.0229 15.4812 15.4812 17.0492 17.0492 18.1874 18.1874 19.3157 19.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 1.0558 ( 2150 PWs) bands (ev): -58.7734 -58.7734 -30.2356 -30.2356 -20.5610 -20.5610 -20.4859 -20.4859 5.3063 5.3063 6.2318 6.2318 9.4031 9.4031 10.5230 10.5230 11.7167 11.7167 12.6739 12.6739 12.9525 12.9525 15.3659 15.3659 16.8273 16.8273 18.2383 18.2383 19.6635 19.6635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465-0.7541 ( 2150 PWs) bands (ev): -58.7743 -58.7743 -30.2319 -30.2319 -20.5581 -20.5581 -20.4711 -20.4711 4.9229 4.9229 6.0182 6.0182 9.1042 9.1042 11.2474 11.2474 12.0347 12.0347 12.7817 12.7817 13.0633 13.0633 15.8197 15.8197 17.3210 17.3210 18.1753 18.1753 19.0576 19.0576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465-0.5530 ( 2160 PWs) bands (ev): -58.7761 -58.7761 -30.2245 -30.2245 -20.5434 -20.5434 -20.4494 -20.4494 3.6002 3.6002 6.6091 6.6091 9.8426 9.8426 10.7004 10.7004 12.4841 12.4841 12.9931 12.9931 13.2951 13.2951 16.9053 16.9053 17.3261 17.3261 18.8044 18.8044 19.2797 19.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465-0.3519 ( 2158 PWs) bands (ev): -58.7780 -58.7780 -30.2159 -30.2159 -20.5145 -20.5145 -20.4353 -20.4353 2.4216 2.4216 7.4260 7.4260 9.9813 9.9813 11.1348 11.1348 12.6515 12.6515 13.1801 13.1801 13.9254 13.9254 16.2826 16.2826 16.8977 16.8977 18.9330 18.9330 19.2834 19.2834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465-0.1508 ( 2171 PWs) bands (ev): -58.7795 -58.7795 -30.2095 -30.2095 -20.4805 -20.4805 -20.4369 -20.4369 1.7105 1.7105 7.8614 7.8614 10.2767 10.2767 11.7973 11.7973 12.6199 12.6199 13.0625 13.0625 14.3287 14.3287 15.9915 15.9915 17.0795 17.0795 19.0150 19.0150 19.3743 19.3743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1465 0.0503 ( 2173 PWs) bands (ev): -58.7798 -58.7798 -30.2081 -30.2081 -20.4678 -20.4678 -20.4423 -20.4423 1.5640 1.5640 7.8891 7.8891 10.7325 10.7325 11.6562 11.6562 12.4927 12.4927 12.9673 12.9673 14.3523 14.3523 16.1733 16.1733 17.6832 17.6832 18.5715 18.5715 19.5305 19.5305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 0.3771 ( 2161 PWs) bands (ev): -58.7782 -58.7782 -30.2152 -30.2152 -20.4958 -20.4958 -20.4514 -20.4514 2.3883 2.3883 7.3116 7.3116 10.1608 10.1608 11.7166 11.7166 12.2289 12.2289 12.8592 12.8592 13.7582 13.7582 16.6500 16.6500 17.1466 17.1466 18.7049 18.7049 19.3415 19.3415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 0.5782 ( 2158 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5325 -20.5325 -20.4697 -20.4697 3.6041 3.6041 7.0397 7.0397 9.7749 9.7749 10.9984 10.9984 11.9537 11.9537 12.6891 12.6891 13.1322 13.1322 16.4924 16.4924 17.3601 17.3601 18.6616 18.6616 19.2237 19.2237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 0.7793 ( 2144 PWs) bands (ev): -58.7733 -58.7733 -30.2356 -30.2356 -20.5636 -20.5636 -20.4828 -20.4828 4.9221 4.9221 6.7101 6.7101 9.2231 9.2231 10.7274 10.7274 11.7156 11.7156 12.4786 12.4786 13.1798 13.1798 15.4278 15.4278 17.3891 17.3891 18.1818 18.1818 18.8577 18.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 0.9804 ( 2147 PWs) bands (ev): -58.7723 -58.7723 -30.2397 -30.2397 -20.5773 -20.5773 -20.4882 -20.4882 5.4065 5.4065 7.0838 7.0838 9.1459 9.1459 9.7167 9.7167 11.7807 11.7807 12.6844 12.6844 12.9155 12.9155 15.0741 15.0741 17.3394 17.3394 18.4475 18.4475 19.0507 19.0507 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 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 1.1815 ( 2138 PWs) bands (ev): -58.7729 -58.7729 -30.2372 -30.2372 -20.5690 -20.5690 -20.4849 -20.4849 5.1507 5.1507 6.7530 6.7530 9.1318 9.1318 10.4918 10.4918 11.7628 11.7628 12.4365 12.4365 13.1598 13.1598 15.2916 15.2916 17.3688 17.3688 18.2026 18.2026 18.8520 18.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016-0.6284 ( 2156 PWs) bands (ev): -58.7749 -58.7749 -30.2290 -30.2290 -20.5414 -20.5414 -20.4736 -20.4736 3.9499 3.9499 6.9215 6.9215 9.6452 9.6452 10.9473 10.9473 11.8714 11.8714 12.6324 12.6324 13.1362 13.1362 16.1724 16.1724 17.3934 17.3934 18.6330 18.6330 18.9401 18.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016-0.4273 ( 2162 PWs) bands (ev): -58.7776 -58.7776 -30.2180 -30.2180 -20.5045 -20.5045 -20.4563 -20.4563 2.6572 2.6572 7.2955 7.2955 10.0387 10.0387 11.5328 11.5328 12.0913 12.0913 12.8449 12.8449 13.5082 13.5082 16.9012 16.9012 17.1217 17.1217 18.7384 18.7384 19.3407 19.3407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016-0.2262 ( 2175 PWs) bands (ev): -58.7798 -58.7798 -30.2083 -30.2083 -20.4753 -20.4753 -20.4365 -20.4365 1.7612 1.7612 7.1906 7.1906 10.7769 10.7769 12.0095 12.0095 12.7668 12.7668 12.9809 12.9809 14.5931 14.5931 15.8653 15.8653 17.0869 17.0869 18.4680 18.4680 19.6448 19.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016-0.0251 ( 2175 PWs) bands (ev): -58.7808 -58.7808 -30.2038 -30.2038 -20.4641 -20.4641 -20.4249 -20.4249 1.4001 1.4001 7.0228 7.0228 11.8288 11.8288 12.0648 12.0648 12.6949 12.6949 12.9528 12.9528 15.2889 15.2889 15.7509 15.7509 17.2601 17.2601 17.8160 17.8160 20.2887 20.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0016 0.1760 ( 2173 PWs) bands (ev): -58.7802 -58.7802 -30.2065 -30.2065 -20.4707 -20.4707 -20.4322 -20.4322 1.6178 1.6178 7.1317 7.1317 11.0425 11.0425 12.0830 12.0830 12.7989 12.7989 13.0332 13.0332 14.8631 14.8631 15.7168 15.7168 17.0925 17.0925 18.3326 18.3326 19.7575 19.7575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1433 0.5028 ( 2157 PWs) bands (ev): -58.7766 -58.7766 -30.2222 -30.2222 -20.5046 -20.5046 -20.4780 -20.4780 3.2246 3.2246 6.9479 6.9479 10.2309 10.2309 10.8434 10.8434 12.2213 12.2213 12.8756 12.8756 13.1597 13.1597 16.6738 16.6738 16.8074 16.8074 18.4491 18.4491 19.9420 19.9420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1433 0.7039 ( 2149 PWs) bands (ev): -58.7739 -58.7739 -30.2335 -30.2335 -20.5517 -20.5517 -20.4847 -20.4847 4.5620 4.5620 6.8233 6.8233 9.4212 9.4212 10.9574 10.9574 11.5122 11.5122 12.7347 12.7347 13.0054 13.0054 15.3552 15.3552 17.0012 17.0012 18.6269 18.6269 19.2405 19.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1433 0.9050 ( 2145 PWs) bands (ev): -58.7722 -58.7722 -30.2403 -30.2403 -20.5795 -20.5795 -20.4885 -20.4885 5.3916 5.3916 7.3550 7.3550 8.9831 8.9831 9.4714 9.4714 12.0756 12.0756 12.6476 12.6476 13.0185 13.0185 14.7522 14.7522 17.4486 17.4486 18.2905 18.2905 19.4102 19.4102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1433-0.3017 ( 2160 PWs) bands (ev): -58.7793 -58.7793 -30.2107 -30.2107 -20.4709 -20.4709 -20.4546 -20.4546 2.1772 2.1772 6.6403 6.6403 11.2323 11.2323 11.5776 11.5776 12.5507 12.5507 12.9471 12.9471 14.2086 14.2086 16.5205 16.5205 16.7435 16.7435 18.3721 18.3721 19.9201 19.9201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1433-0.1006 ( 2181 PWs) bands (ev): -58.7810 -58.7810 -30.2035 -30.2035 -20.4659 -20.4659 -20.4226 -20.4226 1.6184 1.6184 6.2851 6.2851 12.0147 12.0147 12.6196 12.6196 12.8643 12.8643 13.0836 13.0836 15.3824 15.3824 15.6589 15.6589 16.6833 16.6833 17.2198 17.2198 20.7419 20.7419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 0.6284 ( 2151 PWs) bands (ev): -58.7749 -58.7749 -30.2292 -30.2292 -20.5417 -20.5417 -20.4747 -20.4747 4.4031 4.4031 6.2918 6.2918 9.3257 9.3257 11.0628 11.0628 11.9952 11.9952 13.0006 13.0006 13.5278 13.5278 15.3289 15.3289 16.8039 16.8039 18.2877 18.2877 19.7069 19.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 0.8295 ( 2143 PWs) bands (ev): -58.7729 -58.7729 -30.2372 -30.2372 -20.5690 -20.5690 -20.4851 -20.4851 5.2942 5.2942 6.5374 6.5374 9.1690 9.1690 10.6032 10.6032 11.6768 11.6768 12.5299 12.5299 13.0729 13.0729 15.1524 15.1524 17.2608 17.2608 18.4518 18.4518 18.7687 18.7687 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 0.1879 0.1879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 1.0306 ( 2139 PWs) bands (ev): -58.7723 -58.7723 -30.2397 -30.2397 -20.5773 -20.5773 -20.4880 -20.4880 5.2687 5.2687 7.4170 7.4170 8.9060 8.9060 9.6773 9.6773 11.8293 11.8293 12.4973 12.4973 13.2221 13.2221 15.1612 15.1612 17.4635 17.4635 18.1256 18.1256 19.3206 19.3206 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 0.1079 0.1079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 1.2318 ( 2145 PWs) bands (ev): -58.7733 -58.7733 -30.2357 -30.2357 -20.5637 -20.5637 -20.4831 -20.4831 5.2168 5.2168 6.2993 6.2993 9.2415 9.2415 10.9815 10.9815 11.5120 11.5120 12.6869 12.6869 13.0835 13.0835 15.0896 15.0896 17.1479 17.1479 18.5190 18.5190 18.8652 18.8652 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 0.9589 0.9589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 1.4329 ( 2155 PWs) bands (ev): -58.7756 -58.7756 -30.2266 -30.2266 -20.5329 -20.5329 -20.4711 -20.4711 4.0718 4.0718 6.3655 6.3655 9.3071 9.3071 11.1153 11.1153 12.2180 12.2180 13.0575 13.0575 13.6106 13.6106 15.7001 15.7001 16.7159 16.7159 18.2127 18.2127 19.8694 19.8694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882-0.3771 ( 2155 PWs) bands (ev): -58.7782 -58.7782 -30.2156 -30.2156 -20.4976 -20.4976 -20.4532 -20.4532 2.9155 2.9155 6.2734 6.2734 9.7158 9.7158 11.9091 11.9091 12.6958 12.6958 13.2814 13.2814 14.0851 14.0851 16.2394 16.2394 16.9581 16.9581 18.6941 18.6941 19.4418 19.4418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882-0.1760 ( 2160 PWs) bands (ev): -58.7802 -58.7802 -30.2070 -30.2070 -20.4746 -20.4746 -20.4332 -20.4332 2.1907 2.1907 5.8149 5.8149 11.0087 11.0087 12.6751 12.6751 12.9873 12.9873 13.3697 13.3697 14.9217 14.9217 15.7768 15.7768 16.8718 16.8718 17.4216 17.4216 20.2771 20.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 0.0251 ( 2172 PWs) bands (ev): -58.7808 -58.7808 -30.2044 -30.2044 -20.4688 -20.4688 -20.4255 -20.4255 1.9861 1.9861 5.6474 5.6474 11.8662 11.8662 12.6420 12.6420 13.1483 13.1483 13.3513 13.3513 15.2645 15.2645 15.8954 15.8954 16.2328 16.2328 16.9942 16.9942 20.8764 20.8764 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 0.2262 ( 2159 PWs) bands (ev): -58.7798 -58.7798 -30.2087 -30.2087 -20.4787 -20.4787 -20.4378 -20.4378 2.3254 2.3254 5.9180 5.9180 10.6520 10.6520 12.5571 12.5571 12.9065 12.9065 13.3537 13.3537 14.7378 14.7378 15.8658 15.8658 16.9254 16.9254 17.8046 17.8046 20.0649 20.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2882 0.4273 ( 2150 PWs) bands (ev): -58.7775 -58.7775 -30.2182 -30.2182 -20.5058 -20.5058 -20.4582 -20.4582 3.1696 3.1696 6.3638 6.3638 9.5052 9.5052 11.6645 11.6645 12.6255 12.6255 13.2458 13.2458 13.8878 13.8878 16.3398 16.3398 16.8733 16.8733 18.4917 18.4917 19.6011 19.6011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-0.2514 ( 2150 PWs) bands (ev): -58.7743 -58.7743 -30.2319 -30.2319 -20.5581 -20.5581 -20.4711 -20.4711 4.9231 4.9231 6.0182 6.0182 9.1035 9.1035 11.2477 11.2477 12.0344 12.0344 12.7820 12.7820 13.0635 13.0635 15.8198 15.8198 17.3212 17.3212 18.1740 18.1740 19.0583 19.0583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-0.0503 ( 2155 PWs) bands (ev): -58.7734 -58.7734 -30.2355 -30.2355 -20.5609 -20.5609 -20.4846 -20.4846 4.5646 4.5646 7.5103 7.5103 9.1039 9.1039 10.0526 10.0526 11.9687 11.9687 12.3519 12.3519 13.2287 13.2287 16.2847 16.2847 17.5939 17.5939 17.8439 17.8439 19.1171 19.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259 0.1508 ( 2154 PWs) bands (ev): -58.7737 -58.7737 -30.2343 -30.2343 -20.5603 -20.5603 -20.4796 -20.4796 4.6920 4.6920 6.8152 6.8152 9.1765 9.1765 10.7211 10.7211 11.9310 11.9310 12.4034 12.4034 13.1252 13.1252 16.0691 16.0691 17.5310 17.5310 18.0492 18.0492 18.8543 18.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259 0.3519 ( 2147 PWs) bands (ev): -58.7751 -58.7751 -30.2287 -30.2287 -20.5530 -20.5530 -20.4610 -20.4610 5.0211 5.0211 5.4899 5.4899 8.8314 8.8314 11.4412 11.4412 12.2503 12.2503 12.9806 12.9806 13.7220 13.7220 15.7706 15.7706 17.1064 17.1064 18.1448 18.1448 19.2983 19.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259 0.5530 ( 2150 PWs) bands (ev): -58.7770 -58.7770 -30.2205 -30.2205 -20.5322 -20.5322 -20.4433 -20.4433 3.8865 3.8865 5.9323 5.9323 8.3387 8.3387 12.1975 12.1975 12.5517 12.5517 13.0972 13.0972 14.7533 14.7533 16.4966 16.4966 17.1550 17.1550 18.3690 18.3690 19.3687 19.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-1.2569 ( 2168 PWs) bands (ev): -58.7788 -58.7788 -30.2130 -30.2130 -20.5012 -20.5012 -20.4373 -20.4373 3.0392 3.0392 5.6652 5.6652 9.2768 9.2768 12.7619 12.7619 13.0010 13.0010 13.2999 13.2999 14.8988 14.8988 15.7962 15.7962 17.6859 17.6859 18.3493 18.3493 19.5064 19.5064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-1.0558 ( 2156 PWs) bands (ev): -58.7797 -58.7797 -30.2089 -30.2089 -20.4749 -20.4749 -20.4438 -20.4438 2.6617 2.6617 5.3413 5.3413 10.9973 10.9973 11.8466 11.8466 13.4495 13.4495 13.6719 13.6719 14.6320 14.6320 15.6053 15.6053 16.5628 16.5628 18.3761 18.3761 20.5820 20.5820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-0.8547 ( 2159 PWs) bands (ev): -58.7794 -58.7794 -30.2103 -30.2103 -20.4859 -20.4859 -20.4397 -20.4397 2.7886 2.7886 5.4587 5.4587 10.1064 10.1064 12.4975 12.4975 13.2313 13.2313 13.5218 13.5218 14.7723 14.7723 15.6399 15.6399 17.0604 17.0604 18.3072 18.3072 20.0475 20.0475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-0.6536 ( 2161 PWs) bands (ev): -58.7780 -58.7780 -30.2165 -30.2165 -20.5173 -20.5173 -20.4385 -20.4385 3.4078 3.4078 5.8792 5.8792 8.6296 8.6296 12.6126 12.6126 12.7286 12.7286 13.1887 13.1887 14.8944 14.8944 16.1174 16.1174 17.6513 17.6513 18.7010 18.7010 19.4136 19.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7259-0.4525 ( 2154 PWs) bands (ev): -58.7760 -58.7760 -30.2248 -30.2248 -20.5443 -20.5443 -20.4512 -20.4512 4.4607 4.4607 5.7230 5.7230 8.4807 8.4807 11.7602 11.7602 12.4104 12.4104 13.0182 13.0182 14.4426 14.4426 16.2345 16.2345 16.8878 16.8878 18.1308 18.1308 19.3555 19.3555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-0.1257 ( 2165 PWs) bands (ev): -58.7750 -58.7750 -30.2289 -30.2289 -20.5413 -20.5413 -20.4727 -20.4727 3.7015 3.7015 7.5537 7.5537 9.4059 9.4059 10.5386 10.5386 12.1000 12.1000 12.6464 12.6464 13.0818 13.0818 17.2254 17.2254 17.7799 17.7799 18.2202 18.2202 18.9380 18.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811 0.0754 ( 2169 PWs) bands (ev): -58.7749 -58.7749 -30.2293 -30.2293 -20.5378 -20.5378 -20.4775 -20.4775 3.6309 3.6309 7.9448 7.9448 9.4322 9.4322 10.1049 10.1049 12.1753 12.1753 12.6160 12.6160 13.0821 13.0821 17.3593 17.3593 17.9337 17.9337 18.1863 18.1863 18.9081 18.9081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811 0.2765 ( 2153 PWs) bands (ev): -58.7754 -58.7754 -30.2272 -30.2272 -20.5521 -20.5521 -20.4540 -20.4540 4.1133 4.1133 6.3279 6.3279 9.1282 9.1282 11.4270 11.4270 12.2879 12.2879 12.8597 12.8597 13.2375 13.2375 16.9376 16.9376 17.4186 17.4186 18.4184 18.4184 18.9073 18.9073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811 0.4776 ( 2145 PWs) bands (ev): -58.7764 -58.7764 -30.2233 -30.2233 -20.5533 -20.5533 -20.4352 -20.4352 4.9070 4.9070 5.0889 5.0889 8.1667 8.1667 12.0380 12.0380 12.5658 12.5658 12.8244 12.8244 14.8187 14.8187 17.0775 17.0775 17.5778 17.5778 18.4916 18.4916 18.9046 18.9046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811 0.6787 ( 2154 PWs) bands (ev): -58.7774 -58.7774 -30.2190 -30.2190 -20.5335 -20.5335 -20.4346 -20.4346 4.0205 4.0205 5.6757 5.6757 7.8967 7.8967 12.6216 12.6216 12.8062 12.8062 13.0218 13.0218 15.1538 15.1538 16.3636 16.3636 18.2624 18.2624 18.6418 18.6418 19.5005 19.5005 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 0.1723 0.1723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-1.1312 ( 2156 PWs) bands (ev): -58.7782 -58.7782 -30.2158 -30.2158 -20.4989 -20.4989 -20.4544 -20.4544 3.5156 3.5156 5.4169 5.4169 9.3459 9.3459 11.7891 11.7891 13.3040 13.3040 13.5562 13.5562 14.6741 14.6741 15.5999 15.5999 16.8034 16.8034 18.8143 18.8143 20.1543 20.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-0.9301 ( 2152 PWs) bands (ev): -58.7782 -58.7782 -30.2154 -30.2154 -20.4895 -20.4895 -20.4619 -20.4619 3.4590 3.4590 5.3615 5.3615 9.8087 9.8087 11.3736 11.3736 13.4542 13.4542 13.6819 13.6819 14.5289 14.5289 15.4347 15.4347 16.6433 16.6433 18.7568 18.7568 20.3336 20.3336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-0.7290 ( 2156 PWs) bands (ev): -58.7777 -58.7777 -30.2180 -30.2180 -20.5258 -20.5258 -20.4378 -20.4378 3.8531 3.8531 5.6479 5.6479 8.1434 8.1434 12.6142 12.6142 12.8633 12.8633 13.1323 13.1323 15.0785 15.0785 16.1644 16.1644 17.8403 17.8403 18.7885 18.7885 19.5172 19.5172 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 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-0.5279 ( 2143 PWs) bands (ev): -58.7767 -58.7767 -30.2222 -30.2222 -20.5502 -20.5502 -20.4331 -20.4331 4.6785 4.6785 5.2841 5.2841 7.9506 7.9506 12.2193 12.2193 12.6212 12.6212 12.8529 12.8529 15.0341 15.0341 16.9423 16.9423 17.9934 17.9934 18.5035 18.5035 18.9595 18.9595 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5811-0.3268 ( 2152 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5543 -20.5543 -20.4480 -20.4480 4.3105 4.3105 5.9528 5.9528 8.9270 8.9270 11.5478 11.5478 12.3995 12.3995 12.8527 12.8527 13.6122 13.6122 16.9330 16.9330 17.3650 17.3650 18.4695 18.4695 18.8710 18.8710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362 0.0000 ( 2177 PWs) bands (ev): -58.7766 -58.7766 -30.2219 -30.2219 -20.5045 -20.5045 -20.4746 -20.4746 2.6940 2.6940 8.7886 8.7886 9.6959 9.6959 10.0857 10.0857 12.2562 12.2562 12.7058 12.7058 13.2045 13.2045 17.3013 17.3013 18.4322 18.4322 18.5969 18.5969 18.9423 18.9423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362 0.2011 ( 2170 PWs) bands (ev): -58.7766 -58.7766 -30.2222 -30.2222 -20.5298 -20.5298 -20.4508 -20.4508 2.9822 2.9822 7.4716 7.4716 9.7343 9.7343 11.4799 11.4799 11.5886 11.5886 13.0458 13.0458 13.3485 13.3485 17.0722 17.0722 17.2921 17.2921 18.4872 18.4872 19.4853 19.4853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362 0.4022 ( 2151 PWs) bands (ev): -58.7765 -58.7765 -30.2226 -30.2226 -20.5527 -20.5527 -20.4310 -20.4310 3.8072 3.8072 6.0445 6.0445 9.0575 9.0575 11.5547 11.5547 12.3647 12.3647 12.9266 12.9266 14.3757 14.3757 17.0752 17.0752 17.4472 17.4472 18.2902 18.2902 19.3100 19.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362 0.6033 ( 2147 PWs) bands (ev): -58.7765 -58.7765 -30.2228 -30.2228 -20.5536 -20.5536 -20.4323 -20.4323 4.9291 4.9291 5.0548 5.0548 8.0022 8.0022 12.2410 12.2410 12.5613 12.5613 12.8025 12.8025 14.9390 14.9390 17.0553 17.0553 17.9347 17.9347 18.3947 18.3947 19.2057 19.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362 0.8044 ( 2142 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5317 -20.5317 -20.4546 -20.4546 4.3826 4.3826 5.6501 5.6501 8.2050 8.2050 11.9453 11.9453 12.8587 12.8587 13.0039 13.0039 14.7012 14.7012 16.2446 16.2446 17.1342 17.1342 17.2914 17.2914 19.5528 19.5528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362-1.0055 ( 2146 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5050 -20.5050 -20.4811 -20.4811 4.1766 4.1766 5.6062 5.6062 9.6601 9.6601 10.3902 10.3902 13.2174 13.2174 13.3538 13.3538 14.4749 14.4749 15.5756 15.5756 16.7045 16.7045 16.7569 16.7569 21.1636 21.1636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913 0.1257 ( 2166 PWs) bands (ev): -58.7782 -58.7782 -30.2150 -30.2150 -20.4947 -20.4947 -20.4499 -20.4499 2.1040 2.1040 8.3107 8.3107 9.8794 9.8794 11.3752 11.3752 12.0785 12.0785 13.1042 13.1042 13.5607 13.5607 16.6057 16.6057 17.3307 17.3307 18.8312 18.8312 19.3134 19.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913 0.3268 ( 2160 PWs) bands (ev): -58.7775 -58.7775 -30.2184 -30.2184 -20.5308 -20.5308 -20.4312 -20.4312 2.7466 2.7466 7.1161 7.1161 10.0371 10.0371 10.9248 10.9248 12.4510 12.4510 13.2475 13.2475 13.9279 13.9279 16.4823 16.4823 16.9069 16.9069 18.5963 18.5963 19.3934 19.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913 0.5279 ( 2155 PWs) bands (ev): -58.7764 -58.7764 -30.2232 -30.2232 -20.5525 -20.5525 -20.4340 -20.4340 3.8692 3.8692 6.0207 6.0207 9.1694 9.1694 11.3415 11.3415 12.4368 12.4368 12.9306 12.9306 14.2274 14.2274 17.1168 17.1168 17.4231 17.4231 18.4323 18.4323 19.2255 19.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913 0.7290 ( 2149 PWs) bands (ev): -58.7754 -58.7754 -30.2274 -30.2274 -20.5526 -20.5526 -20.4552 -20.4552 5.0858 5.0858 5.3518 5.3518 8.4340 8.4340 11.9322 11.9322 12.3391 12.3391 12.7898 12.7898 13.8771 13.8771 16.4647 16.4647 17.0288 17.0288 17.9659 17.9659 19.0913 19.0913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913 0.9301 ( 2146 PWs) bands (ev): -58.7748 -58.7748 -30.2296 -30.2296 -20.5382 -20.5382 -20.4808 -20.4808 4.8730 4.8730 5.8571 5.8571 9.1868 9.1868 10.5882 10.5882 12.6310 12.6310 12.9286 12.9286 13.6462 13.6462 15.6481 15.6481 16.2576 16.2576 17.4250 17.4250 20.7501 20.7501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913-0.8798 ( 2141 PWs) bands (ev): -58.7749 -58.7749 -30.2292 -30.2292 -20.5418 -20.5418 -20.4755 -20.4755 4.9231 4.9231 5.7875 5.7875 8.8363 8.8363 11.0669 11.0669 12.5096 12.5096 12.9238 12.9238 13.6789 13.6789 15.7622 15.7622 16.4181 16.4181 17.4908 17.4908 20.2748 20.2748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913-0.6787 ( 2149 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5546 -20.5546 -20.4487 -20.4487 4.8479 4.8479 5.4381 5.4381 8.5192 8.5192 11.8323 11.8323 12.4469 12.4469 12.7835 12.7835 13.9683 13.9683 16.7563 16.7563 17.1962 17.1962 18.2488 18.2488 18.8744 18.8744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913-0.4776 ( 2158 PWs) bands (ev): -58.7767 -58.7767 -30.2220 -30.2220 -20.5490 -20.5490 -20.4313 -20.4313 3.5537 3.5537 6.2653 6.2653 9.4506 9.4506 11.1584 11.1584 12.4357 12.4357 12.9868 12.9868 14.2586 14.2586 16.9791 16.9791 17.3459 17.3459 18.4230 18.4230 19.1806 19.1806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913-0.2765 ( 2164 PWs) bands (ev): -58.7777 -58.7777 -30.2173 -30.2173 -20.5227 -20.5227 -20.4340 -20.4340 2.5356 2.5356 7.4277 7.4277 10.0072 10.0072 11.0906 11.0906 12.3933 12.3933 13.2956 13.2956 13.7526 13.7526 16.4362 16.4362 16.8448 16.8448 18.6711 18.6711 19.4640 19.4640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2913-0.0754 ( 2169 PWs) bands (ev): -58.7783 -58.7783 -30.2146 -30.2146 -20.4851 -20.4851 -20.4574 -20.4574 2.0309 2.0309 8.5071 8.5071 9.9508 9.9508 11.1002 11.1002 12.2584 12.2584 12.9775 12.9775 13.5265 13.5265 16.6533 16.6533 17.7546 17.7546 18.8382 18.8382 19.1562 19.1562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 0.3771 ( 2143 PWs) bands (ev): -58.7772 -58.7772 -30.2196 -30.2196 -20.5387 -20.5387 -20.4307 -20.4307 3.2464 3.2464 6.4304 6.4304 9.7647 9.7647 10.7088 10.7088 12.7240 12.7240 13.0110 13.0110 14.5481 14.5481 16.7150 16.7150 17.3350 17.3350 18.6694 18.6694 19.0249 19.0249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 0.5782 ( 2150 PWs) bands (ev): -58.7761 -58.7761 -30.2243 -30.2243 -20.5547 -20.5547 -20.4380 -20.4380 4.4226 4.4226 5.4235 5.4235 9.6699 9.6699 10.4569 10.4569 12.6231 12.6231 12.9321 12.9321 14.4560 14.4560 16.7880 16.7880 17.4118 17.4118 18.8103 18.8103 19.0609 19.0609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 0.7793 ( 2153 PWs) bands (ev): -58.7752 -58.7752 -30.2281 -30.2281 -20.5495 -20.5495 -20.4616 -20.4616 4.6117 4.6117 5.8167 5.8167 9.1667 9.1667 11.1010 11.1010 12.2591 12.2591 13.0221 13.0221 13.8948 13.8948 15.4503 15.4503 17.1295 17.1295 18.3195 18.3195 19.3457 19.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 0.9804 ( 2149 PWs) bands (ev): -58.7748 -58.7748 -30.2296 -30.2296 -20.5360 -20.5360 -20.4828 -20.4828 4.3105 4.3105 6.5000 6.5000 9.7423 9.7423 10.5165 10.5165 12.1101 12.1101 12.9319 12.9319 13.3179 13.3179 15.3770 15.3770 16.5652 16.5652 18.3208 18.3208 20.1222 20.1222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 1.1815 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2287 -30.2287 -20.5457 -20.5457 -20.4684 -20.4684 4.4942 4.4942 6.0826 6.0826 9.2019 9.2019 11.1700 11.1700 12.0730 12.0730 13.0186 13.0186 13.7046 13.7046 15.3497 15.3497 16.9728 16.9728 18.2828 18.2828 19.5008 19.5008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197-0.6284 ( 2146 PWs) bands (ev): -58.7759 -58.7759 -30.2254 -30.2254 -20.5553 -20.5553 -20.4428 -20.4428 4.7295 4.7295 5.2342 5.2342 9.4821 9.4821 10.6187 10.6187 12.5980 12.5980 12.9633 12.9633 14.3490 14.3490 16.3783 16.3783 17.4050 17.4050 18.7357 18.7357 19.1071 19.1071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197-0.4273 ( 2144 PWs) bands (ev): -58.7769 -58.7769 -30.2208 -30.2208 -20.5447 -20.5447 -20.4305 -20.4305 3.5088 3.5088 6.1688 6.1688 9.8586 9.8586 10.4956 10.4956 12.6876 12.6876 12.9520 12.9520 14.6154 14.6154 16.9241 16.9241 17.4593 17.4593 18.5985 18.5985 18.9658 18.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197-0.2262 ( 2166 PWs) bands (ev): -58.7779 -58.7779 -30.2166 -30.2166 -20.5148 -20.5148 -20.4393 -20.4393 2.6342 2.6342 7.0885 7.0885 9.7667 9.7667 11.3426 11.3426 12.7869 12.7869 12.9641 12.9641 13.9921 13.9921 16.4546 16.4546 17.0844 17.0844 18.8016 18.8016 19.1880 19.1880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197-0.0251 ( 2161 PWs) bands (ev): -58.7783 -58.7783 -30.2146 -30.2146 -20.4774 -20.4774 -20.4666 -20.4666 2.2818 2.2818 7.3823 7.3823 10.7719 10.7719 11.4020 11.4020 12.0376 12.0376 12.7594 12.7594 13.6653 13.6653 16.7791 16.7791 17.2922 17.2922 18.6541 18.6541 19.4687 19.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2197 0.1760 ( 2160 PWs) bands (ev): -58.7781 -58.7781 -30.2158 -30.2158 -20.5055 -20.5055 -20.4447 -20.4447 2.4942 2.4942 7.2238 7.2238 9.9228 9.9228 11.5399 11.5399 12.5845 12.5845 12.8916 12.8916 13.8529 13.8529 16.5365 16.5365 17.0945 17.0945 18.7609 18.7609 19.2586 19.2586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0748 0.5028 ( 2151 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5380 -20.5380 -20.4458 -20.4458 3.6423 3.6423 6.3136 6.3136 9.3410 9.3410 11.0794 11.0794 12.6590 12.6590 12.9358 12.9358 14.0205 14.0205 16.7092 16.7092 17.0461 17.0461 18.6776 18.6776 19.2111 19.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0748 0.7039 ( 2151 PWs) bands (ev): -58.7746 -58.7746 -30.2304 -30.2304 -20.5559 -20.5559 -20.4659 -20.4659 4.9010 4.9010 5.7028 5.7028 9.6464 9.6464 10.6256 10.6256 12.1822 12.1822 13.0058 13.0058 13.5881 13.5881 15.2012 15.2012 17.3686 17.3686 18.5322 18.5322 18.8781 18.8781 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0748 0.9050 ( 2141 PWs) bands (ev): -58.7735 -58.7735 -30.2351 -30.2351 -20.5608 -20.5608 -20.4832 -20.4832 4.9237 4.9237 6.5711 6.5711 9.3009 9.3009 10.9480 10.9480 11.5411 11.5411 12.6682 12.6682 13.1118 13.1118 15.1271 15.1271 17.1897 17.1897 18.4866 18.4866 18.8922 18.8922 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 0.5976 0.5976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0748-0.3017 ( 2160 PWs) bands (ev): -58.7785 -58.7785 -30.2143 -30.2143 -20.5076 -20.5076 -20.4358 -20.4358 2.6085 2.6085 6.6977 6.6977 9.4998 9.4998 11.9391 11.9391 12.8692 12.8692 13.1772 13.1772 14.4930 14.4930 16.1067 16.1067 17.2478 17.2478 18.4873 18.4873 19.2478 19.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0748-0.1006 ( 2162 PWs) bands (ev): -58.7797 -58.7797 -30.2091 -30.2091 -20.4764 -20.4764 -20.4407 -20.4407 2.0580 2.0580 6.5659 6.5659 10.8188 10.8188 12.3676 12.3676 12.5604 12.5604 13.0666 13.0666 14.5430 14.5430 16.0792 16.0792 16.8995 16.8995 18.1283 18.1283 19.8815 19.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 0.6284 ( 2151 PWs) bands (ev): -58.7749 -58.7749 -30.2292 -30.2292 -20.5417 -20.5417 -20.4747 -20.4747 4.4031 4.4031 6.2918 6.2918 9.3257 9.3257 11.0628 11.0628 11.9952 11.9952 13.0006 13.0006 13.5278 13.5278 15.3289 15.3289 16.8039 16.8039 18.2877 18.2877 19.7069 19.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 0.8295 ( 2143 PWs) bands (ev): -58.7729 -58.7729 -30.2372 -30.2372 -20.5690 -20.5690 -20.4851 -20.4851 5.2942 5.2942 6.5374 6.5374 9.1690 9.1690 10.6032 10.6032 11.6768 11.6768 12.5299 12.5299 13.0729 13.0729 15.1524 15.1524 17.2608 17.2608 18.4518 18.4518 18.7687 18.7687 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 0.1879 0.1879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 1.0306 ( 2139 PWs) bands (ev): -58.7723 -58.7723 -30.2397 -30.2397 -20.5773 -20.5773 -20.4880 -20.4880 5.2687 5.2687 7.4170 7.4170 8.9060 8.9060 9.6773 9.6773 11.8293 11.8293 12.4973 12.4973 13.2221 13.2221 15.1612 15.1612 17.4635 17.4635 18.1256 18.1256 19.3206 19.3206 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 0.1079 0.1079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 1.2318 ( 2145 PWs) bands (ev): -58.7733 -58.7733 -30.2357 -30.2357 -20.5637 -20.5637 -20.4831 -20.4831 5.2168 5.2168 6.2993 6.2993 9.2415 9.2415 10.9815 10.9815 11.5120 11.5120 12.6869 12.6869 13.0835 13.0835 15.0896 15.0896 17.1479 17.1479 18.5190 18.5190 18.8652 18.8652 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 0.9589 0.9589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 1.4329 ( 2155 PWs) bands (ev): -58.7756 -58.7756 -30.2266 -30.2266 -20.5329 -20.5329 -20.4711 -20.4711 4.0718 4.0718 6.3655 6.3655 9.3071 9.3071 11.1153 11.1153 12.2180 12.2180 13.0575 13.0575 13.6106 13.6106 15.7001 15.7001 16.7159 16.7159 18.2127 18.2127 19.8694 19.8694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701-0.3771 ( 2155 PWs) bands (ev): -58.7782 -58.7782 -30.2156 -30.2156 -20.4976 -20.4976 -20.4532 -20.4532 2.9155 2.9155 6.2734 6.2734 9.7158 9.7158 11.9091 11.9091 12.6958 12.6958 13.2814 13.2814 14.0851 14.0851 16.2394 16.2394 16.9581 16.9581 18.6941 18.6941 19.4418 19.4418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701-0.1760 ( 2160 PWs) bands (ev): -58.7802 -58.7802 -30.2070 -30.2070 -20.4746 -20.4746 -20.4332 -20.4332 2.1907 2.1907 5.8149 5.8149 11.0087 11.0087 12.6751 12.6751 12.9873 12.9873 13.3697 13.3697 14.9217 14.9217 15.7768 15.7768 16.8718 16.8718 17.4216 17.4216 20.2771 20.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 0.0251 ( 2172 PWs) bands (ev): -58.7808 -58.7808 -30.2044 -30.2044 -20.4688 -20.4688 -20.4255 -20.4255 1.9861 1.9861 5.6474 5.6474 11.8662 11.8662 12.6420 12.6420 13.1483 13.1483 13.3513 13.3513 15.2645 15.2645 15.8954 15.8954 16.2328 16.2328 16.9942 16.9942 20.8764 20.8764 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 0.2262 ( 2159 PWs) bands (ev): -58.7798 -58.7798 -30.2087 -30.2087 -20.4787 -20.4787 -20.4378 -20.4378 2.3254 2.3254 5.9180 5.9180 10.6520 10.6520 12.5571 12.5571 12.9065 12.9065 13.3537 13.3537 14.7378 14.7378 15.8658 15.8658 16.9254 16.9254 17.8046 17.8046 20.0649 20.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0701 0.4273 ( 2150 PWs) bands (ev): -58.7775 -58.7775 -30.2182 -30.2182 -20.5058 -20.5058 -20.4582 -20.4582 3.1696 3.1696 6.3638 6.3638 9.5052 9.5052 11.6645 11.6645 12.6255 12.6255 13.2458 13.2458 13.8878 13.8878 16.3398 16.3398 16.8733 16.8733 18.4917 18.4917 19.6011 19.6011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 0.7541 ( 2149 PWs) bands (ev): -58.7733 -58.7733 -30.2358 -30.2358 -20.5610 -20.5610 -20.4867 -20.4867 5.3045 5.3045 6.2620 6.2620 9.5129 9.5129 10.3518 10.3518 11.7436 11.7436 12.6720 12.6720 12.9363 12.9363 15.3567 15.3567 16.7936 16.7936 18.2446 18.2446 19.7278 19.7278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 0.9552 ( 2150 PWs) bands (ev): -58.7720 -58.7720 -30.2410 -30.2410 -20.5823 -20.5823 -20.4889 -20.4889 5.3987 5.3987 7.7682 7.7682 9.0064 9.0064 9.2314 9.2314 11.1687 11.1687 12.4802 12.4802 13.3903 13.3903 15.7277 15.7277 17.5158 17.5158 18.3583 18.3583 19.0150 19.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 1.1563 ( 2151 PWs) bands (ev): -58.7725 -58.7725 -30.2392 -30.2392 -20.5750 -20.5750 -20.4881 -20.4881 5.4360 5.4360 6.8716 6.8716 9.3228 9.3228 9.9681 9.9681 11.2703 11.2703 12.5438 12.5438 13.0302 13.0302 15.6349 15.6349 17.2090 17.2090 18.4979 18.4979 18.9563 18.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 1.3574 ( 2147 PWs) bands (ev): -58.7745 -58.7745 -30.2311 -30.2311 -20.5413 -20.5413 -20.4845 -20.4845 4.7485 4.7485 6.1682 6.1682 9.7860 9.7860 10.1160 10.1160 12.3485 12.3485 12.8579 12.8579 13.4690 13.4690 15.2177 15.2177 16.3942 16.3942 17.9640 17.9640 20.5543 20.5543 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 1.5585 ( 2148 PWs) bands (ev): -58.7773 -58.7773 -30.2194 -30.2194 -20.4919 -20.4919 -20.4787 -20.4787 3.5094 3.5094 5.9635 5.9635 10.1261 10.1261 10.5543 10.5543 13.2022 13.2022 13.4112 13.4112 13.8824 13.8824 15.8242 15.8242 16.5994 16.5994 17.9963 17.9963 20.3660 20.3660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149-0.2514 ( 2158 PWs) bands (ev): -58.7798 -58.7798 -30.2088 -30.2088 -20.4731 -20.4731 -20.4448 -20.4448 2.6458 2.6458 5.3260 5.3260 11.3920 11.3920 11.4798 11.4798 13.4905 13.4905 13.6867 13.6867 14.6099 14.6099 15.6028 15.6028 16.4918 16.4918 18.3869 18.3869 20.6729 20.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149-0.0503 ( 2170 PWs) bands (ev): -58.7811 -58.7811 -30.2033 -30.2033 -20.4699 -20.4699 -20.4200 -20.4200 2.2600 2.2600 4.9444 4.9444 12.0019 12.0019 12.9436 12.9436 13.5135 13.5135 13.7833 13.7833 15.3418 15.3418 15.6415 15.6415 16.1306 16.1306 16.4932 16.4932 20.3086 20.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 0.1508 ( 2166 PWs) bands (ev): -58.7806 -58.7806 -30.2052 -30.2052 -20.4710 -20.4710 -20.4286 -20.4286 2.3898 2.3898 5.0770 5.0770 11.7800 11.7800 12.3001 12.3001 13.5238 13.5238 13.7371 13.7371 15.0263 15.0263 15.5920 15.5920 16.3067 16.3067 17.3373 17.3373 20.6832 20.6832 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 0.3519 ( 2151 PWs) bands (ev): -58.7786 -58.7786 -30.2137 -30.2137 -20.4760 -20.4760 -20.4665 -20.4665 3.0218 3.0218 5.6495 5.6495 10.6737 10.6737 10.9936 10.9936 13.3951 13.3951 13.6299 13.6299 14.1429 14.1429 15.6736 15.6736 16.6659 16.6659 18.9619 18.9619 19.8067 19.8067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2149 0.5530 ( 2147 PWs) bands (ev): -58.7758 -58.7758 -30.2254 -30.2254 -20.5175 -20.5175 -20.4818 -20.4818 4.0961 4.0961 6.1486 6.1486 9.9300 9.9300 10.1509 10.1509 12.8332 12.8332 13.0820 13.0820 13.8585 13.8585 15.7843 15.7843 16.0654 16.0654 17.7550 17.7550 20.7484 20.7484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-0.1257 ( 2152 PWs) bands (ev): -58.7727 -58.7727 -30.2385 -30.2385 -20.5731 -20.5731 -20.4866 -20.4866 5.2052 5.2052 7.1453 7.1453 9.0419 9.0419 10.1544 10.1544 11.2073 11.2073 12.3997 12.3997 13.1889 13.1889 16.5242 16.5242 17.4208 17.4208 17.9789 17.9789 19.0083 19.0083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992 0.0754 ( 2149 PWs) bands (ev): -58.7725 -58.7725 -30.2393 -30.2393 -20.5759 -20.5759 -20.4875 -20.4875 5.1519 5.1519 7.6321 7.6321 8.9916 8.9916 9.6156 9.6156 11.2068 11.2068 12.3632 12.3632 13.3794 13.3794 16.6939 16.6939 17.5731 17.5731 17.9653 17.9653 18.8732 18.8732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992 0.2765 ( 2145 PWs) bands (ev): -58.7738 -58.7738 -30.2338 -30.2338 -20.5573 -20.5573 -20.4812 -20.4812 5.3993 5.3993 5.8845 5.8845 8.9899 8.9899 11.0608 11.0608 11.9626 11.9626 12.6823 12.6823 12.8874 12.8874 15.9253 15.9253 16.7959 16.7959 17.7241 17.7241 19.9919 19.9919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992 0.4776 ( 2147 PWs) bands (ev): -58.7762 -58.7762 -30.2240 -30.2240 -20.5242 -20.5242 -20.4684 -20.4684 4.2875 4.2875 5.8017 5.8017 8.7925 8.7925 11.2571 11.2571 12.8403 12.8403 13.1730 13.1730 14.4020 14.4020 15.9918 15.9918 16.3407 16.3407 17.3768 17.3768 20.2629 20.2629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992 0.6787 ( 2161 PWs) bands (ev): -58.7788 -58.7788 -30.2133 -30.2133 -20.4919 -20.4919 -20.4492 -20.4492 3.3132 3.3132 5.2343 5.2343 9.6694 9.6694 11.9946 11.9946 13.4333 13.4333 13.6596 13.6596 14.7374 14.7374 15.4647 15.4647 16.7975 16.7975 19.4142 19.4142 20.0485 20.0485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-1.1312 ( 2169 PWs) bands (ev): -58.7805 -58.7805 -30.2061 -30.2061 -20.4748 -20.4748 -20.4301 -20.4301 2.7871 2.7871 4.6484 4.6484 11.1940 11.1940 12.5576 12.5576 13.7453 13.7453 14.0136 14.0136 14.8613 14.8613 15.1508 15.1508 16.5263 16.5263 18.0908 18.0908 20.1127 20.1127 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 0.2061 0.2061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-0.9301 ( 2172 PWs) bands (ev): -58.7807 -58.7807 -30.2052 -30.2052 -20.4730 -20.4730 -20.4274 -20.4274 2.7281 2.7281 4.5751 4.5751 11.5376 11.5376 12.5048 12.5048 13.8205 13.8205 14.0937 14.0937 14.8547 14.8547 15.1302 15.1302 16.3535 16.3535 17.9102 17.9102 19.9773 19.9773 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 0.5407 0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-0.7290 ( 2165 PWs) bands (ev): -58.7793 -58.7793 -30.2111 -30.2111 -20.4860 -20.4860 -20.4438 -20.4438 3.1388 3.1388 5.0557 5.0557 10.0325 10.0325 12.1970 12.1970 13.5397 13.5397 13.7508 13.7508 14.7946 14.7946 15.3454 15.3454 16.7828 16.7828 19.2712 19.2712 20.3394 20.3394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-0.5279 ( 2149 PWs) bands (ev): -58.7769 -58.7769 -30.2212 -30.2212 -20.5153 -20.5153 -20.4641 -20.4641 4.0034 4.0034 5.7210 5.7210 8.8917 8.8917 11.4111 11.4111 13.0023 13.0023 13.3075 13.3075 14.5360 14.5360 15.8809 15.8809 16.6544 16.6544 17.5675 17.5675 20.2326 20.2326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7992-0.3268 ( 2145 PWs) bands (ev): -58.7743 -58.7743 -30.2316 -30.2316 -20.5500 -20.5500 -20.4786 -20.4786 5.2390 5.2390 5.7539 5.7539 8.9171 8.9171 11.0444 11.0444 12.3084 12.3084 12.8176 12.8176 13.1805 13.1805 15.7963 15.7963 16.5977 16.5977 17.6046 17.6046 20.1897 20.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543-0.0000 ( 2148 PWs) bands (ev): -58.7733 -58.7733 -30.2356 -30.2356 -20.5608 -20.5608 -20.4850 -20.4850 4.4313 4.4313 8.4882 8.4882 8.9778 8.9778 8.9997 8.9997 12.0088 12.0088 12.4604 12.4604 13.3319 13.3319 17.3822 17.3822 17.9159 17.9159 18.0230 18.0230 18.6189 18.6189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543 0.2011 ( 2159 PWs) bands (ev): -58.7739 -58.7739 -30.2333 -30.2333 -20.5595 -20.5595 -20.4756 -20.4756 4.6940 4.6940 6.6868 6.6868 8.8512 8.8512 11.1493 11.1493 12.0770 12.0770 12.5344 12.5344 12.7772 12.7772 16.9722 16.9722 17.3164 17.3164 17.8474 17.8474 18.9204 18.9204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543 0.4022 ( 2149 PWs) bands (ev): -58.7755 -58.7755 -30.2268 -30.2268 -20.5493 -20.5493 -20.4563 -20.4563 5.1002 5.1002 5.3588 5.3588 8.2161 8.2161 12.1185 12.1185 12.4751 12.4751 12.6423 12.6423 14.0483 14.0483 16.6972 16.6972 16.7952 16.7952 17.6184 17.6184 19.1801 19.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543 0.6033 ( 2156 PWs) bands (ev): -58.7775 -58.7775 -30.2186 -30.2186 -20.5255 -20.5255 -20.4411 -20.4411 4.0019 4.0019 5.5453 5.5453 8.1204 8.1204 12.4743 12.4743 12.9820 12.9820 13.1410 13.1410 15.0552 15.0552 16.1045 16.1045 17.6361 17.6361 18.7407 18.7407 19.1766 19.1766 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543 0.8044 ( 2152 PWs) bands (ev): -58.7791 -58.7791 -30.2116 -30.2116 -20.4942 -20.4942 -20.4388 -20.4388 3.3447 3.3447 4.9511 4.9511 9.5129 9.5129 12.6154 12.6154 13.4054 13.4054 13.6858 13.6858 14.9899 14.9899 15.3702 15.3702 17.1547 17.1547 19.7653 19.7653 20.1447 20.1447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6543-1.0055 ( 2162 PWs) bands (ev): -58.7798 -58.7798 -30.2090 -30.2090 -20.4748 -20.4748 -20.4449 -20.4449 3.1272 3.1272 4.6617 4.6617 11.2407 11.2407 11.4009 11.4009 13.9596 13.9596 14.2529 14.2529 14.6780 14.6780 14.8165 14.8165 16.3449 16.3449 19.7913 19.7913 20.0809 20.0809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094 0.1257 ( 2165 PWs) bands (ev): -58.7750 -58.7750 -30.2289 -30.2289 -20.5413 -20.5413 -20.4727 -20.4727 3.7015 3.7015 7.5537 7.5537 9.4059 9.4059 10.5386 10.5386 12.1000 12.1000 12.6464 12.6464 13.0818 13.0818 17.2254 17.2254 17.7799 17.7799 18.2202 18.2202 18.9380 18.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094 0.3268 ( 2152 PWs) bands (ev): -58.7756 -58.7756 -30.2264 -30.2264 -20.5543 -20.5543 -20.4480 -20.4480 4.3105 4.3105 5.9528 5.9528 8.9270 8.9270 11.5478 11.5478 12.3995 12.3995 12.8527 12.8527 13.6122 13.6122 16.9330 16.9330 17.3650 17.3650 18.4695 18.4695 18.8710 18.8710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094 0.5279 ( 2143 PWs) bands (ev): -58.7767 -58.7767 -30.2222 -30.2222 -20.5502 -20.5502 -20.4331 -20.4331 4.6785 4.6785 5.2841 5.2841 7.9506 7.9506 12.2193 12.2193 12.6212 12.6212 12.8529 12.8529 15.0341 15.0341 16.9423 16.9423 17.9934 17.9934 18.5035 18.5035 18.9595 18.9595 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094 0.7290 ( 2156 PWs) bands (ev): -58.7777 -58.7777 -30.2180 -30.2180 -20.5258 -20.5258 -20.4378 -20.4378 3.8531 3.8531 5.6479 5.6479 8.1434 8.1434 12.6142 12.6142 12.8633 12.8633 13.1323 13.1323 15.0785 15.0785 16.1644 16.1644 17.8403 17.8403 18.7885 18.7885 19.5172 19.5172 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 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094 0.9301 ( 2152 PWs) bands (ev): -58.7782 -58.7782 -30.2154 -30.2154 -20.4895 -20.4895 -20.4619 -20.4619 3.4590 3.4590 5.3615 5.3615 9.8087 9.8087 11.3736 11.3736 13.4542 13.4542 13.6819 13.6819 14.5289 14.5289 15.4347 15.4347 16.6433 16.6433 18.7568 18.7568 20.3336 20.3336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094-0.8798 ( 2156 PWs) bands (ev): -58.7782 -58.7782 -30.2158 -30.2158 -20.4989 -20.4989 -20.4544 -20.4544 3.5156 3.5156 5.4169 5.4169 9.3459 9.3459 11.7891 11.7891 13.3040 13.3040 13.5562 13.5562 14.6741 14.6741 15.5999 15.5999 16.8034 16.8034 18.8143 18.8143 20.1543 20.1543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094-0.6787 ( 2154 PWs) bands (ev): -58.7774 -58.7774 -30.2190 -30.2190 -20.5335 -20.5335 -20.4346 -20.4346 4.0205 4.0205 5.6757 5.6757 7.8967 7.8967 12.6216 12.6216 12.8062 12.8062 13.0218 13.0218 15.1538 15.1538 16.3636 16.3636 18.2624 18.2624 18.6418 18.6418 19.5005 19.5006 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 0.1723 0.1723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094-0.4776 ( 2145 PWs) bands (ev): -58.7764 -58.7764 -30.2233 -30.2233 -20.5533 -20.5533 -20.4352 -20.4352 4.9070 4.9070 5.0889 5.0889 8.1667 8.1667 12.0380 12.0380 12.5658 12.5658 12.8244 12.8244 14.8187 14.8187 17.0775 17.0775 17.5778 17.5778 18.4916 18.4916 18.9046 18.9046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094-0.2765 ( 2153 PWs) bands (ev): -58.7754 -58.7754 -30.2272 -30.2272 -20.5521 -20.5521 -20.4540 -20.4540 4.1133 4.1133 6.3279 6.3279 9.1282 9.1282 11.4270 11.4270 12.2879 12.2879 12.8597 12.8597 13.2375 13.2375 16.9376 16.9376 17.4186 17.4186 18.4184 18.4184 18.9073 18.9073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5094-0.0754 ( 2169 PWs) bands (ev): -58.7749 -58.7749 -30.2293 -30.2293 -20.5378 -20.5378 -20.4775 -20.4775 3.6309 3.6309 7.9448 7.9448 9.4322 9.4322 10.1049 10.1049 12.1753 12.1753 12.6160 12.6160 13.0821 13.0821 17.3593 17.3593 17.9337 17.9337 18.1863 18.1863 18.9081 18.9081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 0.2514 ( 2159 PWs) bands (ev): -58.7766 -58.7766 -30.2223 -30.2223 -20.5373 -20.5373 -20.4447 -20.4447 3.2720 3.2720 6.8124 6.8124 10.0359 10.0359 10.6351 10.6351 12.4825 12.4825 13.0161 13.0161 13.4687 13.4687 16.9908 16.9908 17.1853 17.1853 18.8382 18.8382 19.2245 19.2245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 0.4525 ( 2145 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5553 -20.5553 -20.4292 -20.4292 4.1969 4.1969 5.5220 5.5220 9.1887 9.1887 11.0506 11.0506 12.5790 12.5790 12.8569 12.8569 14.8031 14.8031 17.2695 17.2695 17.7203 17.7203 18.5920 18.5920 18.7214 18.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 0.6536 ( 2146 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5498 -20.5498 -20.4358 -20.4358 4.5078 4.5078 5.4066 5.4066 8.3441 8.3441 11.7886 11.7886 12.6060 12.6060 12.9037 12.9037 14.9102 14.9102 16.9990 16.9990 17.4120 17.4120 18.5120 18.5120 19.0667 19.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 0.8547 ( 2153 PWs) bands (ev): -58.7765 -58.7765 -30.2226 -30.2226 -20.5236 -20.5236 -20.4617 -20.4617 3.9268 3.9268 6.0452 6.0452 8.8509 8.8509 11.5298 11.5298 12.6261 12.6261 13.2169 13.2169 14.2485 14.2485 16.1439 16.1439 16.5034 16.5034 17.9278 17.9278 19.9356 19.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 1.0558 ( 2149 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5084 -20.5084 -20.4768 -20.4768 3.8067 3.8067 6.0779 6.0779 9.6557 9.6557 10.6766 10.6766 12.9529 12.9529 13.2617 13.2617 13.9262 13.9262 15.9537 15.9537 16.2922 16.2922 17.7828 17.7828 20.5143 20.5143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645-0.7541 ( 2150 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5387 -20.5387 -20.4469 -20.4469 4.1633 4.1633 5.8546 5.8546 8.3643 8.3643 11.9711 11.9711 12.4811 12.4811 13.0530 13.0530 14.6310 14.6310 16.5675 16.5675 16.8379 16.8379 18.2066 18.2066 19.3495 19.3495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645-0.5530 ( 2142 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5556 -20.5556 -20.4297 -20.4297 4.7591 4.7591 5.0099 5.0099 8.6763 8.6763 11.4534 11.4534 12.6059 12.6059 12.8281 12.8281 15.0067 15.0067 17.2593 17.2593 17.9669 17.9669 18.5677 18.5677 18.7829 18.7829 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645-0.3519 ( 2152 PWs) bands (ev): -58.7765 -58.7765 -30.2225 -30.2225 -20.5490 -20.5490 -20.4344 -20.4344 3.6801 3.6801 6.1428 6.1428 9.7430 9.7430 10.6745 10.6745 12.5670 12.5670 12.9790 12.9790 14.1929 14.1929 17.0641 17.0641 17.3394 17.3394 18.7064 18.7064 18.9878 18.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645-0.1508 ( 2168 PWs) bands (ev): -58.7766 -58.7766 -30.2222 -30.2222 -20.5222 -20.5222 -20.4587 -20.4587 2.9917 2.9917 7.4534 7.4534 9.9767 9.9767 10.9780 10.9780 12.0204 12.0204 12.8469 12.8469 13.2164 13.2164 17.0593 17.0593 17.3621 17.3621 18.8468 18.8468 19.3619 19.3619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3645 0.0503 ( 2166 PWs) bands (ev): -58.7766 -58.7766 -30.2220 -30.2220 -20.5076 -20.5076 -20.4726 -20.4726 2.8493 2.8493 7.8872 7.8872 10.0696 10.0696 10.8363 10.8363 11.8384 11.8384 12.7493 12.7493 13.0892 13.0892 17.1555 17.1555 17.7217 17.7217 18.7883 18.7883 19.3376 19.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2929-0.5028 ( 2150 PWs) bands (ev): -58.7765 -58.7765 -30.2227 -30.2227 -20.5563 -20.5563 -20.4287 -20.4287 4.7253 4.7253 4.8953 4.8953 9.6503 9.6503 10.4118 10.4118 12.6299 12.6299 12.8129 12.8129 15.0823 15.0823 17.3678 17.3678 18.1666 18.1666 18.2712 18.2712 18.7889 18.7889 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 0.9757 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2929-0.3017 ( 2153 PWs) bands (ev): -58.7765 -58.7765 -30.2226 -30.2226 -20.5443 -20.5443 -20.4399 -20.4399 3.8215 3.8215 6.0353 6.0353 9.3542 9.3542 10.9090 10.9090 12.6951 12.6951 12.9283 12.9283 14.3551 14.3551 16.8578 16.8578 17.1351 17.1351 18.7600 18.7600 19.0662 19.0662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2929-0.1006 ( 2160 PWs) bands (ev): -58.7766 -58.7766 -30.2223 -30.2223 -20.5150 -20.5150 -20.4679 -20.4679 3.2925 3.2925 6.8573 6.8573 9.7825 9.7825 11.2581 11.2581 12.1805 12.1805 12.9546 12.9546 13.2832 13.2832 16.5905 16.5905 16.9227 16.9227 18.4579 18.4579 19.7349 19.7349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-0.3771 ( 2146 PWs) bands (ev): -58.7759 -58.7759 -30.2254 -30.2254 -20.5553 -20.5553 -20.4428 -20.4428 4.7296 4.7296 5.2342 5.2342 9.4816 9.4816 10.6191 10.6191 12.5975 12.5975 12.9635 12.9635 14.3494 14.3494 16.3782 16.3782 17.4051 17.4051 18.7349 18.7349 19.1076 19.1076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-0.1760 ( 2155 PWs) bands (ev): -58.7751 -58.7751 -30.2286 -30.2286 -20.5454 -20.5454 -20.4674 -20.4674 4.0511 4.0511 6.6160 6.6160 9.7127 9.7127 10.7638 10.7638 12.2141 12.2141 12.6831 12.6831 13.2022 13.2022 16.1022 16.1022 17.4166 17.4166 18.6368 18.6368 18.9118 18.9118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378 0.0251 ( 2162 PWs) bands (ev): -58.7748 -58.7748 -30.2295 -30.2295 -20.5358 -20.5358 -20.4813 -20.4813 3.8479 3.8479 7.2902 7.2902 9.5983 9.5983 11.0265 11.0265 11.5535 11.5535 12.6031 12.6031 13.0304 13.0304 16.3085 16.3085 17.2803 17.2803 18.6701 18.6701 19.2068 19.2068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378 0.2262 ( 2153 PWs) bands (ev): -58.7752 -58.7752 -30.2280 -30.2280 -20.5492 -20.5492 -20.4608 -20.4608 4.1837 4.1837 6.2743 6.2743 9.7922 9.7922 10.5603 10.5603 12.4669 12.4669 12.8411 12.8411 13.2938 13.2938 16.0648 16.0648 17.4098 17.4098 18.6831 18.6831 18.9393 18.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378 0.4273 ( 2148 PWs) bands (ev): -58.7761 -58.7761 -30.2244 -30.2244 -20.5549 -20.5549 -20.4382 -20.4382 4.7810 4.7810 5.0840 5.0840 9.2374 9.2374 10.8370 10.8370 12.6153 12.6153 12.9176 12.9176 14.6511 14.6511 16.6983 16.6983 17.3769 17.3769 18.7122 18.7122 19.0879 19.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-1.3826 ( 2155 PWs) bands (ev): -58.7772 -58.7772 -30.2199 -30.2199 -20.5396 -20.5396 -20.4319 -20.4319 3.7151 3.7151 5.9853 5.9853 8.5766 8.5766 11.7439 11.7439 12.7459 12.7459 12.9417 12.9417 14.9920 14.9920 16.7158 16.7158 18.0916 18.0916 18.3861 18.3861 19.0833 19.0833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-1.1815 ( 2160 PWs) bands (ev): -58.7780 -58.7780 -30.2162 -30.2162 -20.5071 -20.5071 -20.4465 -20.4465 3.0141 3.0141 6.2904 6.2904 9.3202 9.3202 12.1808 12.1808 12.5883 12.5883 13.2284 13.2284 14.2985 14.2985 16.2721 16.2721 17.1221 17.1221 18.6482 18.6482 19.3309 19.3309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-0.9804 ( 2154 PWs) bands (ev): -58.7783 -58.7783 -30.2150 -30.2150 -20.4793 -20.4793 -20.4685 -20.4685 2.8164 2.8164 6.2426 6.2426 10.6061 10.6061 11.0789 11.0789 13.0210 13.0210 13.2161 13.2161 13.8250 13.8250 16.1940 16.1940 16.8162 16.8162 18.7422 18.7422 19.5777 19.5777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-0.7793 ( 2162 PWs) bands (ev): -58.7779 -58.7779 -30.2169 -30.2169 -20.5163 -20.5163 -20.4410 -20.4410 3.1443 3.1443 6.2892 6.2892 8.9867 8.9867 12.2008 12.2008 12.6443 12.6443 13.1540 13.1540 14.5237 14.5237 16.3204 16.3204 17.3489 17.3489 18.5931 18.5931 19.2202 19.2202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4378-0.5782 ( 2150 PWs) bands (ev): -58.7769 -58.7769 -30.2210 -30.2210 -20.5454 -20.5454 -20.4315 -20.4315 3.9606 3.9606 5.7707 5.7707 8.6514 8.6514 11.5414 11.5414 12.7034 12.7034 12.8993 12.8993 15.0159 15.0159 16.9074 16.9074 17.9597 17.9597 18.4776 18.4776 19.0581 19.0581 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-0.2514 ( 2150 PWs) bands (ev): -58.7743 -58.7743 -30.2319 -30.2319 -20.5581 -20.5581 -20.4711 -20.4711 4.9231 4.9231 6.0182 6.0182 9.1035 9.1035 11.2477 11.2477 12.0344 12.0344 12.7820 12.7820 13.0635 13.0635 15.8198 15.8198 17.3212 17.3212 18.1740 18.1740 19.0583 19.0583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-0.0503 ( 2155 PWs) bands (ev): -58.7734 -58.7734 -30.2355 -30.2355 -20.5609 -20.5609 -20.4846 -20.4846 4.5646 4.5646 7.5103 7.5103 9.1039 9.1039 10.0526 10.0526 11.9687 11.9687 12.3519 12.3519 13.2287 13.2287 16.2847 16.2847 17.5939 17.5939 17.8439 17.8439 19.1171 19.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826 0.1508 ( 2154 PWs) bands (ev): -58.7737 -58.7737 -30.2343 -30.2343 -20.5603 -20.5603 -20.4796 -20.4796 4.6920 4.6920 6.8152 6.8152 9.1765 9.1765 10.7211 10.7211 11.9310 11.9310 12.4034 12.4034 13.1252 13.1252 16.0691 16.0691 17.5310 17.5310 18.0492 18.0492 18.8543 18.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826 0.3519 ( 2147 PWs) bands (ev): -58.7751 -58.7751 -30.2287 -30.2287 -20.5530 -20.5530 -20.4610 -20.4610 5.0211 5.0211 5.4899 5.4899 8.8314 8.8314 11.4412 11.4412 12.2503 12.2503 12.9806 12.9806 13.7220 13.7220 15.7706 15.7706 17.1064 17.1064 18.1448 18.1448 19.2983 19.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826 0.5530 ( 2150 PWs) bands (ev): -58.7770 -58.7770 -30.2205 -30.2205 -20.5322 -20.5322 -20.4433 -20.4433 3.8865 3.8865 5.9323 5.9323 8.3387 8.3387 12.1975 12.1975 12.5517 12.5517 13.0972 13.0972 14.7533 14.7533 16.4966 16.4966 17.1550 17.1550 18.3690 18.3690 19.3687 19.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-1.2569 ( 2168 PWs) bands (ev): -58.7788 -58.7788 -30.2130 -30.2130 -20.5012 -20.5012 -20.4373 -20.4373 3.0392 3.0392 5.6652 5.6652 9.2768 9.2768 12.7619 12.7619 13.0010 13.0010 13.2999 13.2999 14.8988 14.8988 15.7962 15.7962 17.6859 17.6859 18.3493 18.3493 19.5064 19.5064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-1.0558 ( 2156 PWs) bands (ev): -58.7797 -58.7797 -30.2089 -30.2089 -20.4749 -20.4749 -20.4438 -20.4438 2.6617 2.6617 5.3413 5.3413 10.9973 10.9973 11.8466 11.8466 13.4495 13.4495 13.6719 13.6719 14.6320 14.6320 15.6053 15.6053 16.5628 16.5628 18.3761 18.3761 20.5820 20.5820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-0.8547 ( 2159 PWs) bands (ev): -58.7794 -58.7794 -30.2103 -30.2103 -20.4859 -20.4859 -20.4397 -20.4397 2.7886 2.7886 5.4587 5.4587 10.1064 10.1064 12.4975 12.4975 13.2313 13.2313 13.5218 13.5218 14.7723 14.7723 15.6399 15.6399 17.0604 17.0604 18.3072 18.3072 20.0475 20.0475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-0.6536 ( 2161 PWs) bands (ev): -58.7780 -58.7780 -30.2165 -30.2165 -20.5173 -20.5173 -20.4385 -20.4385 3.4078 3.4078 5.8792 5.8792 8.6296 8.6296 12.6126 12.6126 12.7286 12.7286 13.1887 13.1887 14.8944 14.8944 16.1174 16.1174 17.6513 17.6513 18.7010 18.7010 19.4136 19.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5826-0.4525 ( 2154 PWs) bands (ev): -58.7760 -58.7760 -30.2248 -30.2248 -20.5443 -20.5443 -20.4512 -20.4512 4.4607 4.4607 5.7230 5.7230 8.4807 8.4807 11.7602 11.7602 12.4104 12.4104 13.0182 13.0182 14.4426 14.4426 16.2345 16.2345 16.8878 16.8878 18.1308 18.1308 19.3555 19.3555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-0.1257 ( 2152 PWs) bands (ev): -58.7727 -58.7727 -30.2385 -30.2385 -20.5731 -20.5731 -20.4866 -20.4866 5.2052 5.2052 7.1453 7.1453 9.0419 9.0419 10.1544 10.1544 11.2073 11.2073 12.3997 12.3997 13.1889 13.1889 16.5242 16.5242 17.4208 17.4208 17.9789 17.9789 19.0083 19.0083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275 0.0754 ( 2149 PWs) bands (ev): -58.7725 -58.7725 -30.2393 -30.2393 -20.5759 -20.5759 -20.4875 -20.4875 5.1519 5.1519 7.6321 7.6321 8.9916 8.9916 9.6156 9.6156 11.2068 11.2068 12.3632 12.3632 13.3794 13.3794 16.6939 16.6939 17.5731 17.5731 17.9653 17.9653 18.8732 18.8732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275 0.2765 ( 2145 PWs) bands (ev): -58.7738 -58.7738 -30.2338 -30.2338 -20.5573 -20.5573 -20.4812 -20.4812 5.3993 5.3993 5.8845 5.8845 8.9899 8.9899 11.0608 11.0608 11.9626 11.9626 12.6823 12.6823 12.8874 12.8874 15.9253 15.9253 16.7959 16.7959 17.7241 17.7241 19.9919 19.9919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275 0.4776 ( 2147 PWs) bands (ev): -58.7762 -58.7762 -30.2240 -30.2240 -20.5242 -20.5242 -20.4684 -20.4684 4.2875 4.2875 5.8017 5.8017 8.7925 8.7925 11.2571 11.2571 12.8403 12.8403 13.1730 13.1730 14.4020 14.4020 15.9918 15.9918 16.3407 16.3407 17.3768 17.3768 20.2629 20.2629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275 0.6787 ( 2161 PWs) bands (ev): -58.7788 -58.7788 -30.2133 -30.2133 -20.4919 -20.4919 -20.4492 -20.4492 3.3132 3.3132 5.2343 5.2343 9.6694 9.6694 11.9946 11.9946 13.4333 13.4333 13.6596 13.6596 14.7374 14.7374 15.4647 15.4647 16.7975 16.7975 19.4142 19.4142 20.0485 20.0485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-1.1312 ( 2169 PWs) bands (ev): -58.7805 -58.7805 -30.2061 -30.2061 -20.4748 -20.4748 -20.4301 -20.4301 2.7871 2.7871 4.6484 4.6484 11.1940 11.1940 12.5576 12.5576 13.7453 13.7453 14.0136 14.0136 14.8613 14.8613 15.1508 15.1508 16.5263 16.5263 18.0908 18.0908 20.1127 20.1127 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 0.2061 0.2061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-0.9301 ( 2172 PWs) bands (ev): -58.7807 -58.7807 -30.2052 -30.2052 -20.4730 -20.4730 -20.4274 -20.4274 2.7281 2.7281 4.5751 4.5751 11.5376 11.5376 12.5048 12.5048 13.8205 13.8205 14.0937 14.0937 14.8547 14.8547 15.1302 15.1302 16.3535 16.3535 17.9102 17.9102 19.9773 19.9773 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 0.5407 0.5407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-0.7290 ( 2165 PWs) bands (ev): -58.7793 -58.7793 -30.2111 -30.2111 -20.4860 -20.4860 -20.4438 -20.4438 3.1388 3.1388 5.0557 5.0557 10.0325 10.0325 12.1970 12.1970 13.5397 13.5397 13.7508 13.7508 14.7946 14.7946 15.3454 15.3454 16.7828 16.7828 19.2712 19.2712 20.3394 20.3394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-0.5279 ( 2149 PWs) bands (ev): -58.7769 -58.7769 -30.2212 -30.2212 -20.5153 -20.5153 -20.4641 -20.4641 4.0034 4.0034 5.7210 5.7210 8.8917 8.8917 11.4111 11.4111 13.0023 13.0023 13.3075 13.3075 14.5360 14.5360 15.8809 15.8809 16.6544 16.6544 17.5675 17.5675 20.2326 20.2326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7275-0.3268 ( 2145 PWs) bands (ev): -58.7743 -58.7743 -30.2316 -30.2316 -20.5500 -20.5500 -20.4786 -20.4786 5.2390 5.2390 5.7539 5.7539 8.9171 8.9171 11.0444 11.0444 12.3084 12.3084 12.8176 12.8176 13.1805 13.1805 15.7963 15.7963 16.5977 16.5977 17.6046 17.6046 20.1897 20.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-1.0055 ( 2146 PWs) bands (ev): -58.7720 -58.7720 -30.2412 -30.2412 -20.5832 -20.5832 -20.4889 -20.4889 5.3414 5.3414 8.4262 8.4262 8.6129 8.6129 9.3618 9.3618 10.4554 10.4554 12.2464 12.2464 13.6523 13.6523 17.4789 17.4789 17.5784 17.5784 17.7174 17.7174 18.8332 18.8333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-0.8044 ( 2162 PWs) bands (ev): -58.7729 -58.7729 -30.2377 -30.2377 -20.5688 -20.5688 -20.4877 -20.4877 5.5261 5.5261 6.4153 6.4153 9.5300 9.5300 10.2361 10.2361 11.0965 11.0965 12.4293 12.4293 13.0121 13.0121 16.5032 16.5032 16.9418 16.9418 17.5124 17.5124 20.1741 20.1741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-0.6033 ( 2140 PWs) bands (ev): -58.7751 -58.7751 -30.2284 -30.2284 -20.5298 -20.5298 -20.4839 -20.4839 4.8004 4.8004 5.7558 5.7558 9.6179 9.6179 10.0412 10.0412 12.8936 12.8936 13.0084 13.0084 13.8354 13.8354 15.8786 15.8786 16.0288 16.0288 17.0001 17.0001 21.3486 21.3486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-0.4022 ( 2160 PWs) bands (ev): -58.7780 -58.7780 -30.2167 -30.2167 -20.4796 -20.4796 -20.4781 -20.4781 3.6706 3.6706 5.2583 5.2583 10.0974 10.0974 10.7835 10.7835 13.5652 13.5652 13.7369 13.7369 14.5831 14.5831 15.2284 15.2284 16.5396 16.5396 18.2691 18.2691 21.0557 21.0557 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-0.2011 ( 2172 PWs) bands (ev): -58.7803 -58.7803 -30.2070 -30.2070 -20.4737 -20.4737 -20.4361 -20.4361 3.0027 3.0027 4.4974 4.4974 11.5744 11.5744 11.6986 11.6986 14.0381 14.0381 14.3736 14.3736 14.6799 14.6799 14.7602 14.7602 16.2881 16.2881 19.2188 19.2188 19.7323 19.7323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2866-2.0110 ( 2178 PWs) bands (ev): -58.7811 -58.7811 -30.2033 -30.2033 -20.4717 -20.4717 -20.4191 -20.4191 2.7821 2.7821 4.1854 4.1854 11.9922 11.9922 12.9209 12.9209 14.1009 14.1009 14.5097 14.5097 14.6078 14.6078 14.8383 14.8383 16.0025 16.0025 17.8800 17.8800 19.0600 19.0600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1325 ev ! total energy = -181.83066440 Ry Harris-Foulkes estimate = -181.83066440 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.26684725 Ry hartree contribution = 28.88712392 Ry xc contribution = -53.70124458 Ry ewald contribution = -120.74963515 Ry smearing contrib. (-TS) = -0.00006134 Ry convergence has been achieved in 7 iterations Writing output data file Ge2W.save init_run : 6.76s CPU 6.98s WALL ( 1 calls) electrons : 126.98s CPU 129.93s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 6.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 106.54s CPU 108.98s WALL ( 8 calls) sum_band : 20.18s CPU 20.45s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.19s CPU 0.19s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 4947 calls) cegterg : 104.44s CPU 106.20s WALL ( 2328 calls) Called by sum_band: sum_band:bec : 2.64s CPU 2.65s WALL ( 2328 calls) addusdens : 0.12s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 86.39s CPU 87.75s WALL ( 8135 calls) s_psi : 1.31s CPU 1.29s WALL ( 8135 calls) g_psi : 0.06s CPU 0.08s WALL ( 5516 calls) cdiaghg : 18.51s CPU 18.82s WALL ( 7553 calls) cegterg:over : 1.49s CPU 1.59s WALL ( 5516 calls) cegterg:upda : 1.15s CPU 1.13s WALL ( 5516 calls) cegterg:last : 0.47s CPU 0.58s WALL ( 2328 calls) cdiaghg:chol : 0.99s CPU 1.03s WALL ( 7553 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 7553 calls) cdiaghg:para : 1.27s CPU 1.31s WALL ( 15106 calls) Called by h_psi: h_psi:vloc : 83.23s CPU 84.44s WALL ( 8135 calls) h_psi:vnl : 3.10s CPU 3.25s WALL ( 8135 calls) add_vuspsi : 1.57s CPU 1.67s WALL ( 8135 calls) General routines calbec : 1.94s CPU 2.04s WALL ( 10463 calls) fft : 0.08s CPU 0.08s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 93.33s CPU 94.71s WALL ( 881836 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 31.00s CPU 31.82s WALL ( 882142 calls) PWSCF : 2m20.56s CPU 2m30.05s WALL This run was terminated on: 19: 6:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=