Program PWSCF v.5.4.0 starts on 12Feb2017 at 10:20:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 50 50 15 1056 1056 179 Max 51 51 16 1057 1057 181 Sum 1807 1807 565 38035 38035 6487 bravais-lattice index = 14 lattice parameter (alat) = 8.4494 a.u. unit-cell volume = 394.1232 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.449353 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.672616 celldm(5)= -0.381474 celldm(6)= 0.054090 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.054090 0.998536 0.000000 ) a(3) = ( -0.381474 -0.652938 0.654332 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.054169 0.528945 ) b(2) = ( 0.000000 1.001466 0.999333 ) b(3) = ( 0.000000 0.000000 1.528277 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 170 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0000000 0.0000000 0.1910346), wk = 0.0059524 k( 3) = ( 0.0000000 0.0000000 0.3820693), wk = 0.0059524 k( 4) = ( 0.0000000 0.0000000 0.5731039), wk = 0.0059524 k( 5) = ( 0.0000000 0.0000000 -0.7641386), wk = 0.0029762 k( 6) = ( 0.0000000 0.1430666 0.1427618), wk = 0.0059524 k( 7) = ( 0.0000000 0.1430666 0.3337964), wk = 0.0059524 k( 8) = ( 0.0000000 0.1430666 0.5248311), wk = 0.0059524 k( 9) = ( 0.0000000 0.1430666 0.7158657), wk = 0.0059524 k( 10) = ( 0.0000000 0.1430666 -0.6213768), wk = 0.0059524 k( 11) = ( 0.0000000 0.1430666 -0.4303422), wk = 0.0059524 k( 12) = ( 0.0000000 0.1430666 -0.2393075), wk = 0.0059524 k( 13) = ( 0.0000000 0.1430666 -0.0482729), wk = 0.0059524 k( 14) = ( 0.0000000 0.2861332 0.2855236), wk = 0.0059524 k( 15) = ( 0.0000000 0.2861332 0.4765582), wk = 0.0059524 k( 16) = ( 0.0000000 0.2861332 0.6675929), wk = 0.0059524 k( 17) = ( 0.0000000 0.2861332 0.8586275), wk = 0.0059524 k( 18) = ( 0.0000000 0.2861332 -0.4786150), wk = 0.0059524 k( 19) = ( 0.0000000 0.2861332 -0.2875804), wk = 0.0059524 k( 20) = ( 0.0000000 0.2861332 -0.0965457), wk = 0.0059524 k( 21) = ( 0.0000000 0.2861332 0.0944889), wk = 0.0059524 k( 22) = ( 0.0000000 0.4291998 0.4282854), wk = 0.0059524 k( 23) = ( 0.0000000 0.4291998 0.6193200), wk = 0.0059524 k( 24) = ( 0.0000000 0.4291998 0.8103547), wk = 0.0059524 k( 25) = ( 0.0000000 0.4291998 1.0013893), wk = 0.0059524 k( 26) = ( 0.0000000 0.4291998 -0.3358532), wk = 0.0059524 k( 27) = ( 0.0000000 0.4291998 -0.1448186), wk = 0.0059524 k( 28) = ( 0.0000000 0.4291998 0.0462161), wk = 0.0059524 k( 29) = ( 0.0000000 0.4291998 0.2372507), wk = 0.0059524 k( 30) = ( 0.1666667 -0.0090282 0.0881574), wk = 0.0059524 k( 31) = ( 0.1666667 -0.0090282 0.2791921), wk = 0.0059524 k( 32) = ( 0.1666667 -0.0090282 0.4702267), wk = 0.0059524 k( 33) = ( 0.1666667 -0.0090282 0.6612614), wk = 0.0059524 k( 34) = ( 0.1666667 -0.0090282 -0.6759811), wk = 0.0059524 k( 35) = ( 0.1666667 -0.0090282 -0.4849465), wk = 0.0059524 k( 36) = ( 0.1666667 -0.0090282 -0.2939119), wk = 0.0059524 k( 37) = ( 0.1666667 -0.0090282 -0.1028772), wk = 0.0059524 k( 38) = ( 0.1666667 0.1340383 0.2309192), wk = 0.0059524 k( 39) = ( 0.1666667 0.1340383 0.4219539), wk = 0.0059524 k( 40) = ( 0.1666667 0.1340383 0.6129885), wk = 0.0059524 k( 41) = ( 0.1666667 0.1340383 0.8040232), wk = 0.0059524 k( 42) = ( 0.1666667 0.1340383 -0.5332194), wk = 0.0059524 k( 43) = ( 0.1666667 0.1340383 -0.3421847), wk = 0.0059524 k( 44) = ( 0.1666667 0.1340383 -0.1511501), wk = 0.0059524 k( 45) = ( 0.1666667 0.1340383 0.0398846), wk = 0.0059524 k( 46) = ( 0.1666667 0.2771049 0.3736810), wk = 0.0059524 k( 47) = ( 0.1666667 0.2771049 0.5647157), wk = 0.0059524 k( 48) = ( 0.1666667 0.2771049 0.7557503), wk = 0.0059524 k( 49) = ( 0.1666667 0.2771049 0.9467850), wk = 0.0059524 k( 50) = ( 0.1666667 0.2771049 -0.3904576), wk = 0.0059524 k( 51) = ( 0.1666667 0.2771049 -0.1994229), wk = 0.0059524 k( 52) = ( 0.1666667 0.2771049 -0.0083883), wk = 0.0059524 k( 53) = ( 0.1666667 0.2771049 0.1826464), wk = 0.0059524 k( 54) = ( 0.1666667 0.4201715 0.5164428), wk = 0.0059524 k( 55) = ( 0.1666667 0.4201715 0.7074775), wk = 0.0059524 k( 56) = ( 0.1666667 0.4201715 0.8985121), wk = 0.0059524 k( 57) = ( 0.1666667 0.4201715 1.0895468), wk = 0.0059524 k( 58) = ( 0.1666667 0.4201715 -0.2476958), wk = 0.0059524 k( 59) = ( 0.1666667 0.4201715 -0.0566611), wk = 0.0059524 k( 60) = ( 0.1666667 0.4201715 0.1343735), wk = 0.0059524 k( 61) = ( 0.1666667 0.4201715 0.3254082), wk = 0.0059524 k( 62) = ( 0.1666667 -0.4382280 -0.3401279), wk = 0.0059524 k( 63) = ( 0.1666667 -0.4382280 -0.1490933), wk = 0.0059524 k( 64) = ( 0.1666667 -0.4382280 0.0419414), wk = 0.0059524 k( 65) = ( 0.1666667 -0.4382280 0.2329760), wk = 0.0059524 k( 66) = ( 0.1666667 -0.4382280 -1.1042665), wk = 0.0059524 k( 67) = ( 0.1666667 -0.4382280 -0.9132319), wk = 0.0059524 k( 68) = ( 0.1666667 -0.4382280 -0.7221972), wk = 0.0059524 k( 69) = ( 0.1666667 -0.4382280 -0.5311626), wk = 0.0059524 k( 70) = ( 0.1666667 -0.2951614 -0.1973661), wk = 0.0059524 k( 71) = ( 0.1666667 -0.2951614 -0.0063315), wk = 0.0059524 k( 72) = ( 0.1666667 -0.2951614 0.1847032), wk = 0.0059524 k( 73) = ( 0.1666667 -0.2951614 0.3757378), wk = 0.0059524 k( 74) = ( 0.1666667 -0.2951614 -0.9615047), wk = 0.0059524 k( 75) = ( 0.1666667 -0.2951614 -0.7704701), wk = 0.0059524 k( 76) = ( 0.1666667 -0.2951614 -0.5794354), wk = 0.0059524 k( 77) = ( 0.1666667 -0.2951614 -0.3884008), wk = 0.0059524 k( 78) = ( 0.1666667 -0.1520948 -0.0546043), wk = 0.0059524 k( 79) = ( 0.1666667 -0.1520948 0.1364303), wk = 0.0059524 k( 80) = ( 0.1666667 -0.1520948 0.3274649), wk = 0.0059524 k( 81) = ( 0.1666667 -0.1520948 0.5184996), wk = 0.0059524 k( 82) = ( 0.1666667 -0.1520948 -0.8187429), wk = 0.0059524 k( 83) = ( 0.1666667 -0.1520948 -0.6277083), wk = 0.0059524 k( 84) = ( 0.1666667 -0.1520948 -0.4366736), wk = 0.0059524 k( 85) = ( 0.1666667 -0.1520948 -0.2456390), wk = 0.0059524 k( 86) = ( 0.3333333 -0.0180565 0.1763149), wk = 0.0059524 k( 87) = ( 0.3333333 -0.0180565 0.3673495), wk = 0.0059524 k( 88) = ( 0.3333333 -0.0180565 0.5583842), wk = 0.0059524 k( 89) = ( 0.3333333 -0.0180565 0.7494188), wk = 0.0059524 k( 90) = ( 0.3333333 -0.0180565 -0.5878237), wk = 0.0059524 k( 91) = ( 0.3333333 -0.0180565 -0.3967891), wk = 0.0059524 k( 92) = ( 0.3333333 -0.0180565 -0.2057544), wk = 0.0059524 k( 93) = ( 0.3333333 -0.0180565 -0.0147198), wk = 0.0059524 k( 94) = ( 0.3333333 0.1250101 0.3190767), wk = 0.0059524 k( 95) = ( 0.3333333 0.1250101 0.5101113), wk = 0.0059524 k( 96) = ( 0.3333333 0.1250101 0.7011460), wk = 0.0059524 k( 97) = ( 0.3333333 0.1250101 0.8921806), wk = 0.0059524 k( 98) = ( 0.3333333 0.1250101 -0.4450619), wk = 0.0059524 k( 99) = ( 0.3333333 0.1250101 -0.2540273), wk = 0.0059524 k( 100) = ( 0.3333333 0.1250101 -0.0629926), wk = 0.0059524 k( 101) = ( 0.3333333 0.1250101 0.1280420), wk = 0.0059524 k( 102) = ( 0.3333333 0.2680767 0.4618385), wk = 0.0059524 k( 103) = ( 0.3333333 0.2680767 0.6528731), wk = 0.0059524 k( 104) = ( 0.3333333 0.2680767 0.8439078), wk = 0.0059524 k( 105) = ( 0.3333333 0.2680767 1.0349424), wk = 0.0059524 k( 106) = ( 0.3333333 0.2680767 -0.3023001), wk = 0.0059524 k( 107) = ( 0.3333333 0.2680767 -0.1112655), wk = 0.0059524 k( 108) = ( 0.3333333 0.2680767 0.0797692), wk = 0.0059524 k( 109) = ( 0.3333333 0.2680767 0.2708038), wk = 0.0059524 k( 110) = ( 0.3333333 0.4111433 0.6046003), wk = 0.0059524 k( 111) = ( 0.3333333 0.4111433 0.7956349), wk = 0.0059524 k( 112) = ( 0.3333333 0.4111433 0.9866695), wk = 0.0059524 k( 113) = ( 0.3333333 0.4111433 1.1777042), wk = 0.0059524 k( 114) = ( 0.3333333 0.4111433 -0.1595383), wk = 0.0059524 k( 115) = ( 0.3333333 0.4111433 0.0314963), wk = 0.0059524 k( 116) = ( 0.3333333 0.4111433 0.2225310), wk = 0.0059524 k( 117) = ( 0.3333333 0.4111433 0.4135656), wk = 0.0059524 k( 118) = ( 0.3333333 -0.4472562 -0.2519705), wk = 0.0059524 k( 119) = ( 0.3333333 -0.4472562 -0.0609358), wk = 0.0059524 k( 120) = ( 0.3333333 -0.4472562 0.1300988), wk = 0.0059524 k( 121) = ( 0.3333333 -0.4472562 0.3211335), wk = 0.0059524 k( 122) = ( 0.3333333 -0.4472562 -1.0161091), wk = 0.0059524 k( 123) = ( 0.3333333 -0.4472562 -0.8250744), wk = 0.0059524 k( 124) = ( 0.3333333 -0.4472562 -0.6340398), wk = 0.0059524 k( 125) = ( 0.3333333 -0.4472562 -0.4430051), wk = 0.0059524 k( 126) = ( 0.3333333 -0.3041896 -0.1092087), wk = 0.0059524 k( 127) = ( 0.3333333 -0.3041896 0.0818260), wk = 0.0059524 k( 128) = ( 0.3333333 -0.3041896 0.2728606), wk = 0.0059524 k( 129) = ( 0.3333333 -0.3041896 0.4638952), wk = 0.0059524 k( 130) = ( 0.3333333 -0.3041896 -0.8733473), wk = 0.0059524 k( 131) = ( 0.3333333 -0.3041896 -0.6823126), wk = 0.0059524 k( 132) = ( 0.3333333 -0.3041896 -0.4912780), wk = 0.0059524 k( 133) = ( 0.3333333 -0.3041896 -0.3002433), wk = 0.0059524 k( 134) = ( 0.3333333 -0.1611231 0.0335531), wk = 0.0059524 k( 135) = ( 0.3333333 -0.1611231 0.2245877), wk = 0.0059524 k( 136) = ( 0.3333333 -0.1611231 0.4156224), wk = 0.0059524 k( 137) = ( 0.3333333 -0.1611231 0.6066570), wk = 0.0059524 k( 138) = ( 0.3333333 -0.1611231 -0.7305855), wk = 0.0059524 k( 139) = ( 0.3333333 -0.1611231 -0.5395508), wk = 0.0059524 k( 140) = ( 0.3333333 -0.1611231 -0.3485162), wk = 0.0059524 k( 141) = ( 0.3333333 -0.1611231 -0.1574816), wk = 0.0059524 k( 142) = ( -0.5000000 0.0270847 -0.2644723), wk = 0.0029762 k( 143) = ( -0.5000000 0.0270847 -0.0734377), wk = 0.0059524 k( 144) = ( -0.5000000 0.0270847 0.1175970), wk = 0.0059524 k( 145) = ( -0.5000000 0.0270847 0.3086316), wk = 0.0059524 k( 146) = ( -0.5000000 0.0270847 -1.0286109), wk = 0.0029762 k( 147) = ( -0.5000000 0.1701513 -0.1217105), wk = 0.0059524 k( 148) = ( -0.5000000 0.1701513 0.0693241), wk = 0.0059524 k( 149) = ( -0.5000000 0.1701513 0.2603588), wk = 0.0059524 k( 150) = ( -0.5000000 0.1701513 0.4513934), wk = 0.0059524 k( 151) = ( -0.5000000 0.1701513 -0.8858491), wk = 0.0059524 k( 152) = ( -0.5000000 0.1701513 -0.6948145), wk = 0.0059524 k( 153) = ( -0.5000000 0.1701513 -0.5037798), wk = 0.0059524 k( 154) = ( -0.5000000 0.1701513 -0.3127452), wk = 0.0059524 k( 155) = ( -0.5000000 0.3132179 0.0210513), wk = 0.0059524 k( 156) = ( -0.5000000 0.3132179 0.2120859), wk = 0.0059524 k( 157) = ( -0.5000000 0.3132179 0.4031205), wk = 0.0059524 k( 158) = ( -0.5000000 0.3132179 0.5941552), wk = 0.0059524 k( 159) = ( -0.5000000 0.3132179 -0.7430873), wk = 0.0059524 k( 160) = ( -0.5000000 0.3132179 -0.5520527), wk = 0.0059524 k( 161) = ( -0.5000000 0.3132179 -0.3610180), wk = 0.0059524 k( 162) = ( -0.5000000 0.3132179 -0.1699834), wk = 0.0059524 k( 163) = ( -0.5000000 0.4562845 0.1638130), wk = 0.0059524 k( 164) = ( -0.5000000 0.4562845 0.3548477), wk = 0.0059524 k( 165) = ( -0.5000000 0.4562845 0.5458823), wk = 0.0059524 k( 166) = ( -0.5000000 0.4562845 0.7369170), wk = 0.0059524 k( 167) = ( -0.5000000 0.4562845 -0.6003255), wk = 0.0059524 k( 168) = ( -0.5000000 0.4562845 -0.4092909), wk = 0.0059524 k( 169) = ( -0.5000000 0.4562845 -0.2182563), wk = 0.0059524 k( 170) = ( -0.5000000 0.4562845 -0.0272216), wk = 0.0059524 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0059524 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0059524 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0059524 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0029762 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0059524 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0059524 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0059524 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0059524 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0059524 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0059524 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0059524 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0059524 k( 14) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0059524 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0059524 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0059524 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0059524 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0059524 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0059524 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0059524 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0059524 k( 22) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0059524 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0059524 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0059524 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0059524 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0059524 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0059524 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0059524 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0059524 k( 30) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0059524 k( 31) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0059524 k( 32) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0059524 k( 33) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0059524 k( 34) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0059524 k( 35) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0059524 k( 36) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0059524 k( 37) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0059524 k( 38) = ( 0.1666667 0.1428571 -0.0000000), wk = 0.0059524 k( 39) = ( 0.1666667 0.1428571 0.1250000), wk = 0.0059524 k( 40) = ( 0.1666667 0.1428571 0.2500000), wk = 0.0059524 k( 41) = ( 0.1666667 0.1428571 0.3750000), wk = 0.0059524 k( 42) = ( 0.1666667 0.1428571 -0.5000000), wk = 0.0059524 k( 43) = ( 0.1666667 0.1428571 -0.3750000), wk = 0.0059524 k( 44) = ( 0.1666667 0.1428571 -0.2500000), wk = 0.0059524 k( 45) = ( 0.1666667 0.1428571 -0.1250000), wk = 0.0059524 k( 46) = ( 0.1666667 0.2857143 -0.0000000), wk = 0.0059524 k( 47) = ( 0.1666667 0.2857143 0.1250000), wk = 0.0059524 k( 48) = ( 0.1666667 0.2857143 0.2500000), wk = 0.0059524 k( 49) = ( 0.1666667 0.2857143 0.3750000), wk = 0.0059524 k( 50) = ( 0.1666667 0.2857143 -0.5000000), wk = 0.0059524 k( 51) = ( 0.1666667 0.2857143 -0.3750000), wk = 0.0059524 k( 52) = ( 0.1666667 0.2857143 -0.2500000), wk = 0.0059524 k( 53) = ( 0.1666667 0.2857143 -0.1250000), wk = 0.0059524 k( 54) = ( 0.1666667 0.4285714 0.0000000), wk = 0.0059524 k( 55) = ( 0.1666667 0.4285714 0.1250000), wk = 0.0059524 k( 56) = ( 0.1666667 0.4285714 0.2500000), wk = 0.0059524 k( 57) = ( 0.1666667 0.4285714 0.3750000), wk = 0.0059524 k( 58) = ( 0.1666667 0.4285714 -0.5000000), wk = 0.0059524 k( 59) = ( 0.1666667 0.4285714 -0.3750000), wk = 0.0059524 k( 60) = ( 0.1666667 0.4285714 -0.2500000), wk = 0.0059524 k( 61) = ( 0.1666667 0.4285714 -0.1250000), wk = 0.0059524 k( 62) = ( 0.1666667 -0.4285714 0.0000000), wk = 0.0059524 k( 63) = ( 0.1666667 -0.4285714 0.1250000), wk = 0.0059524 k( 64) = ( 0.1666667 -0.4285714 0.2500000), wk = 0.0059524 k( 65) = ( 0.1666667 -0.4285714 0.3750000), wk = 0.0059524 k( 66) = ( 0.1666667 -0.4285714 -0.5000000), wk = 0.0059524 k( 67) = ( 0.1666667 -0.4285714 -0.3750000), wk = 0.0059524 k( 68) = ( 0.1666667 -0.4285714 -0.2500000), wk = 0.0059524 k( 69) = ( 0.1666667 -0.4285714 -0.1250000), wk = 0.0059524 k( 70) = ( 0.1666667 -0.2857143 -0.0000000), wk = 0.0059524 k( 71) = ( 0.1666667 -0.2857143 0.1250000), wk = 0.0059524 k( 72) = ( 0.1666667 -0.2857143 0.2500000), wk = 0.0059524 k( 73) = ( 0.1666667 -0.2857143 0.3750000), wk = 0.0059524 k( 74) = ( 0.1666667 -0.2857143 -0.5000000), wk = 0.0059524 k( 75) = ( 0.1666667 -0.2857143 -0.3750000), wk = 0.0059524 k( 76) = ( 0.1666667 -0.2857143 -0.2500000), wk = 0.0059524 k( 77) = ( 0.1666667 -0.2857143 -0.1250000), wk = 0.0059524 k( 78) = ( 0.1666667 -0.1428571 0.0000000), wk = 0.0059524 k( 79) = ( 0.1666667 -0.1428571 0.1250000), wk = 0.0059524 k( 80) = ( 0.1666667 -0.1428571 0.2500000), wk = 0.0059524 k( 81) = ( 0.1666667 -0.1428571 0.3750000), wk = 0.0059524 k( 82) = ( 0.1666667 -0.1428571 -0.5000000), wk = 0.0059524 k( 83) = ( 0.1666667 -0.1428571 -0.3750000), wk = 0.0059524 k( 84) = ( 0.1666667 -0.1428571 -0.2500000), wk = 0.0059524 k( 85) = ( 0.1666667 -0.1428571 -0.1250000), wk = 0.0059524 k( 86) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0059524 k( 87) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0059524 k( 88) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0059524 k( 89) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0059524 k( 90) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0059524 k( 91) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0059524 k( 92) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0059524 k( 93) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0059524 k( 94) = ( 0.3333333 0.1428571 -0.0000000), wk = 0.0059524 k( 95) = ( 0.3333333 0.1428571 0.1250000), wk = 0.0059524 k( 96) = ( 0.3333333 0.1428571 0.2500000), wk = 0.0059524 k( 97) = ( 0.3333333 0.1428571 0.3750000), wk = 0.0059524 k( 98) = ( 0.3333333 0.1428571 -0.5000000), wk = 0.0059524 k( 99) = ( 0.3333333 0.1428571 -0.3750000), wk = 0.0059524 k( 100) = ( 0.3333333 0.1428571 -0.2500000), wk = 0.0059524 k( 101) = ( 0.3333333 0.1428571 -0.1250000), wk = 0.0059524 k( 102) = ( 0.3333333 0.2857143 -0.0000000), wk = 0.0059524 k( 103) = ( 0.3333333 0.2857143 0.1250000), wk = 0.0059524 k( 104) = ( 0.3333333 0.2857143 0.2500000), wk = 0.0059524 k( 105) = ( 0.3333333 0.2857143 0.3750000), wk = 0.0059524 k( 106) = ( 0.3333333 0.2857143 -0.5000000), wk = 0.0059524 k( 107) = ( 0.3333333 0.2857143 -0.3750000), wk = 0.0059524 k( 108) = ( 0.3333333 0.2857143 -0.2500000), wk = 0.0059524 k( 109) = ( 0.3333333 0.2857143 -0.1250000), wk = 0.0059524 k( 110) = ( 0.3333333 0.4285714 -0.0000000), wk = 0.0059524 k( 111) = ( 0.3333333 0.4285714 0.1250000), wk = 0.0059524 k( 112) = ( 0.3333333 0.4285714 0.2500000), wk = 0.0059524 k( 113) = ( 0.3333333 0.4285714 0.3750000), wk = 0.0059524 k( 114) = ( 0.3333333 0.4285714 -0.5000000), wk = 0.0059524 k( 115) = ( 0.3333333 0.4285714 -0.3750000), wk = 0.0059524 k( 116) = ( 0.3333333 0.4285714 -0.2500000), wk = 0.0059524 k( 117) = ( 0.3333333 0.4285714 -0.1250000), wk = 0.0059524 k( 118) = ( 0.3333333 -0.4285714 -0.0000000), wk = 0.0059524 k( 119) = ( 0.3333333 -0.4285714 0.1250000), wk = 0.0059524 k( 120) = ( 0.3333333 -0.4285714 0.2500000), wk = 0.0059524 k( 121) = ( 0.3333333 -0.4285714 0.3750000), wk = 0.0059524 k( 122) = ( 0.3333333 -0.4285714 -0.5000000), wk = 0.0059524 k( 123) = ( 0.3333333 -0.4285714 -0.3750000), wk = 0.0059524 k( 124) = ( 0.3333333 -0.4285714 -0.2500000), wk = 0.0059524 k( 125) = ( 0.3333333 -0.4285714 -0.1250000), wk = 0.0059524 k( 126) = ( 0.3333333 -0.2857143 -0.0000000), wk = 0.0059524 k( 127) = ( 0.3333333 -0.2857143 0.1250000), wk = 0.0059524 k( 128) = ( 0.3333333 -0.2857143 0.2500000), wk = 0.0059524 k( 129) = ( 0.3333333 -0.2857143 0.3750000), wk = 0.0059524 k( 130) = ( 0.3333333 -0.2857143 -0.5000000), wk = 0.0059524 k( 131) = ( 0.3333333 -0.2857143 -0.3750000), wk = 0.0059524 k( 132) = ( 0.3333333 -0.2857143 -0.2500000), wk = 0.0059524 k( 133) = ( 0.3333333 -0.2857143 -0.1250000), wk = 0.0059524 k( 134) = ( 0.3333333 -0.1428571 0.0000000), wk = 0.0059524 k( 135) = ( 0.3333333 -0.1428571 0.1250000), wk = 0.0059524 k( 136) = ( 0.3333333 -0.1428571 0.2500000), wk = 0.0059524 k( 137) = ( 0.3333333 -0.1428571 0.3750000), wk = 0.0059524 k( 138) = ( 0.3333333 -0.1428571 -0.5000000), wk = 0.0059524 k( 139) = ( 0.3333333 -0.1428571 -0.3750000), wk = 0.0059524 k( 140) = ( 0.3333333 -0.1428571 -0.2500000), wk = 0.0059524 k( 141) = ( 0.3333333 -0.1428571 -0.1250000), wk = 0.0059524 k( 142) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0029762 k( 143) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0059524 k( 144) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0059524 k( 145) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0059524 k( 146) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0029762 k( 147) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0059524 k( 148) = ( -0.5000000 0.1428571 0.1250000), wk = 0.0059524 k( 149) = ( -0.5000000 0.1428571 0.2500000), wk = 0.0059524 k( 150) = ( -0.5000000 0.1428571 0.3750000), wk = 0.0059524 k( 151) = ( -0.5000000 0.1428571 -0.5000000), wk = 0.0059524 k( 152) = ( -0.5000000 0.1428571 -0.3750000), wk = 0.0059524 k( 153) = ( -0.5000000 0.1428571 -0.2500000), wk = 0.0059524 k( 154) = ( -0.5000000 0.1428571 -0.1250000), wk = 0.0059524 k( 155) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0059524 k( 156) = ( -0.5000000 0.2857143 0.1250000), wk = 0.0059524 k( 157) = ( -0.5000000 0.2857143 0.2500000), wk = 0.0059524 k( 158) = ( -0.5000000 0.2857143 0.3750000), wk = 0.0059524 k( 159) = ( -0.5000000 0.2857143 -0.5000000), wk = 0.0059524 k( 160) = ( -0.5000000 0.2857143 -0.3750000), wk = 0.0059524 k( 161) = ( -0.5000000 0.2857143 -0.2500000), wk = 0.0059524 k( 162) = ( -0.5000000 0.2857143 -0.1250000), wk = 0.0059524 k( 163) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0059524 k( 164) = ( -0.5000000 0.4285714 0.1250000), wk = 0.0059524 k( 165) = ( -0.5000000 0.4285714 0.2500000), wk = 0.0059524 k( 166) = ( -0.5000000 0.4285714 0.3750000), wk = 0.0059524 k( 167) = ( -0.5000000 0.4285714 -0.5000000), wk = 0.0059524 k( 168) = ( -0.5000000 0.4285714 -0.3750000), wk = 0.0059524 k( 169) = ( -0.5000000 0.4285714 -0.2500000), wk = 0.0059524 k( 170) = ( -0.5000000 0.4285714 -0.1250000), wk = 0.0059524 Dense grid: 38035 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.28 Mb ( 136, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1057) G-vector shells 0.01 Mb ( 963) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 31.77502, renormalised to 32.00000 Starting wfc are 16 randomized atomic wfcs + 24 random wfc total cpu time spent up to now is 8.7 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 88.8 secs total energy = -253.48306208 Ry Harris-Foulkes estimate = -253.68617814 Ry estimated scf accuracy < 0.27450002 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 5.2 total cpu time spent up to now is 128.5 secs total energy = -253.02075429 Ry Harris-Foulkes estimate = -254.02145297 Ry estimated scf accuracy < 4.95485930 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 5.0 total cpu time spent up to now is 167.2 secs total energy = -253.51696111 Ry Harris-Foulkes estimate = -253.74133901 Ry estimated scf accuracy < 1.34123264 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 3.7 total cpu time spent up to now is 194.7 secs total energy = -253.62706782 Ry Harris-Foulkes estimate = -253.63520413 Ry estimated scf accuracy < 0.03193013 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 4.8 total cpu time spent up to now is 224.6 secs total energy = -253.63051708 Ry Harris-Foulkes estimate = -253.63176515 Ry estimated scf accuracy < 0.00448747 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.40E-05, avg # of iterations = 4.5 total cpu time spent up to now is 255.9 secs total energy = -253.63115382 Ry Harris-Foulkes estimate = -253.63126144 Ry estimated scf accuracy < 0.00030745 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-07, avg # of iterations = 4.2 total cpu time spent up to now is 287.1 secs total energy = -253.63124043 Ry Harris-Foulkes estimate = -253.63124412 Ry estimated scf accuracy < 0.00002211 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 2.6 total cpu time spent up to now is 311.1 secs total energy = -253.63124266 Ry Harris-Foulkes estimate = -253.63124378 Ry estimated scf accuracy < 0.00000356 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.6 total cpu time spent up to now is 337.7 secs total energy = -253.63124324 Ry Harris-Foulkes estimate = -253.63124328 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 4.2 total cpu time spent up to now is 368.0 secs total energy = -253.63124328 Ry Harris-Foulkes estimate = -253.63124329 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.2 total cpu time spent up to now is 390.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4765 PWs) bands (ev): -43.5065 -43.5065 -43.2129 -43.2129 -20.2701 -20.2701 -19.9874 -19.9874 -19.6511 -19.6511 -19.5759 -19.5759 -19.3486 -19.3486 -19.3127 -19.3127 1.9950 1.9950 7.5860 7.5860 8.8993 8.8993 9.9953 9.9953 10.1990 10.1990 11.5381 11.5381 11.8498 11.8498 13.5132 13.5132 14.5400 14.5400 14.7169 14.7169 14.8547 14.8547 15.5820 15.5820 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 1.0000 1.0000 1.0000 1.0000 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 0.1910 ( 4761 PWs) bands (ev): -43.5054 -43.5054 -43.2130 -43.2130 -20.2676 -20.2655 -19.9951 -19.9950 -19.6469 -19.6429 -19.5787 -19.5784 -19.3646 -19.3627 -19.3147 -19.3143 2.2736 2.2741 7.2610 7.2616 9.0046 9.0108 9.4963 9.5048 11.2339 11.2470 11.4048 11.4072 11.7884 11.7900 13.2661 13.2691 13.7026 13.7053 14.1884 14.1911 15.1763 15.1832 16.1452 16.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3821 ( 4745 PWs) bands (ev): -43.5032 -43.5032 -43.2129 -43.2129 -20.2645 -20.2624 -20.0184 -20.0180 -19.6358 -19.6316 -19.5853 -19.5842 -19.3892 -19.3883 -19.3146 -19.3143 3.0723 3.0731 6.5944 6.5956 9.1889 9.1985 9.5114 9.5170 10.4337 10.4343 11.8753 11.8782 12.3566 12.3689 12.6322 12.6342 12.8095 12.8109 14.1083 14.1121 15.1375 15.1406 15.6320 15.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5731 ( 4759 PWs) bands (ev): -43.5013 -43.5013 -43.2123 -43.2123 -20.2690 -20.2683 -20.0473 -20.0465 -19.6314 -19.6294 -19.5940 -19.5924 -19.3911 -19.3900 -19.3114 -19.3113 4.2504 4.2512 6.0652 6.0660 8.4456 8.4459 9.7134 9.7142 9.7570 9.7648 11.7968 11.7974 12.1925 12.1957 12.2336 12.2341 12.9778 12.9857 14.3096 14.3118 15.0927 15.0939 15.2512 15.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0145 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7641 ( 4750 PWs) bands (ev): -43.5007 -43.5007 -43.2119 -43.2119 -20.2734 -20.2734 -20.0597 -20.0597 -19.6312 -19.6312 -19.5980 -19.5980 -19.3845 -19.3845 -19.3091 -19.3091 5.1284 5.1284 5.8740 5.8740 7.4346 7.4346 9.7209 9.7209 9.8172 9.8172 11.7903 11.7903 12.0346 12.0346 12.0621 12.0621 13.1208 13.1208 14.4063 14.4063 14.9982 14.9982 15.0759 15.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.1428 ( 4748 PWs) bands (ev): -43.5054 -43.5054 -43.2128 -43.2128 -20.2693 -20.2666 -19.9955 -19.9951 -19.6503 -19.6451 -19.5780 -19.5777 -19.3631 -19.3602 -19.3175 -19.3167 2.3102 2.3110 7.4441 7.4481 8.8407 8.8504 9.4587 9.4669 11.0944 11.1059 11.4571 11.4630 11.6914 11.6943 13.4502 13.4568 13.5618 13.5775 14.3509 14.3556 15.1770 15.1868 15.8833 15.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.3338 ( 4751 PWs) bands (ev): -43.5033 -43.5033 -43.2124 -43.2124 -20.2658 -20.2626 -20.0128 -20.0120 -19.6409 -19.6348 -19.5847 -19.5838 -19.3911 -19.3877 -19.3196 -19.3188 2.9778 2.9796 6.8932 6.8968 9.1254 9.1340 9.4225 9.4314 10.7472 10.7525 11.6603 11.6651 11.8990 11.9124 12.6790 12.6848 13.1148 13.1275 14.3669 14.3782 14.9686 14.9763 15.6427 15.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.5248 ( 4764 PWs) bands (ev): -43.5014 -43.5014 -43.2121 -43.2121 -20.2665 -20.2652 -20.0387 -20.0379 -19.6314 -19.6285 -19.5934 -19.5910 -19.4006 -19.4002 -19.3176 -19.3170 4.0574 4.0608 6.1998 6.2032 8.9256 8.9282 9.4633 9.4682 9.9758 9.9880 11.6502 11.6537 12.1743 12.1760 12.5003 12.5137 12.6339 12.6556 14.4579 14.4672 14.8241 14.8335 15.2699 15.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1431 0.7159 ( 4766 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2714 -20.2710 -20.0565 -20.0551 -19.6289 -19.6283 -19.6000 -19.5976 -19.3889 -19.3886 -19.3138 -19.3134 5.1090 5.1149 5.8051 5.8077 7.6746 7.6799 9.4242 9.4318 10.0227 10.0408 11.6765 11.6811 12.0377 12.0417 12.2780 12.2894 13.0532 13.0570 14.3766 14.3850 14.7838 14.7892 15.0271 15.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.6214 ( 4763 PWs) bands (ev): -43.5012 -43.5012 -43.2126 -43.2126 -20.2687 -20.2681 -20.0517 -20.0495 -19.6281 -19.6263 -19.5955 -19.5949 -19.3855 -19.3840 -19.3141 -19.3137 4.6460 4.6494 5.7460 5.7487 8.1592 8.1625 9.4497 9.4536 10.0039 10.0167 11.8236 11.8309 12.0159 12.0198 12.3247 12.3304 13.2249 13.2294 14.1469 14.1533 14.8438 14.8509 15.0851 15.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.4303 ( 4750 PWs) bands (ev): -43.5027 -43.5027 -43.2136 -43.2136 -20.2611 -20.2600 -20.0272 -20.0252 -19.6289 -19.6259 -19.5848 -19.5837 -19.3888 -19.3873 -19.3174 -19.3171 3.4617 3.4627 6.0159 6.0186 9.0494 9.0561 9.9347 9.9391 10.1542 10.1562 11.9019 11.9049 12.2909 12.2952 12.6866 12.6881 12.9034 12.9189 13.8189 13.8225 14.8709 14.8759 15.3503 15.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7779 0.5277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.2393 ( 4747 PWs) bands (ev): -43.5047 -43.5047 -43.2138 -43.2138 -20.2613 -20.2599 -20.0019 -20.0012 -19.6374 -19.6346 -19.5769 -19.5765 -19.3729 -19.3725 -19.3189 -19.3186 2.5691 2.5696 6.5372 6.5392 8.9857 8.9911 10.0989 10.1041 11.3051 11.3074 11.7104 11.7195 11.8675 11.8721 12.8739 12.8841 13.4668 13.4704 13.7674 13.7727 14.7780 14.7815 15.5153 15.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9683 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431-0.0483 ( 4754 PWs) bands (ev): -43.5060 -43.5060 -43.2133 -43.2133 -20.2671 -20.2667 -19.9914 -19.9911 -19.6472 -19.6466 -19.5748 -19.5747 -19.3539 -19.3536 -19.3171 -19.3166 2.1667 2.1672 7.1464 7.1491 8.8510 8.8557 10.2697 10.2755 10.6039 10.6114 11.4804 11.4809 11.9121 11.9131 13.2589 13.2660 14.2812 14.2845 14.3340 14.3396 14.5880 14.5932 15.8085 15.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2861 0.2855 ( 4739 PWs) bands (ev): -43.5029 -43.5029 -43.2124 -43.2124 -20.2650 -20.2613 -20.0140 -20.0132 -19.6434 -19.6358 -19.5813 -19.5806 -19.3939 -19.3894 -19.3275 -19.3265 3.1900 3.1925 6.7691 6.7766 9.1136 9.1178 9.6967 9.7015 10.8539 10.8659 11.4393 11.4482 11.5298 11.5392 12.2100 12.2188 13.3309 13.3447 14.3598 14.3822 14.6902 14.7057 15.5990 15.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2861 0.4766 ( 4760 PWs) bands (ev): -43.5012 -43.5012 -43.2121 -43.2121 -20.2626 -20.2608 -20.0312 -20.0298 -19.6326 -19.6292 -19.5880 -19.5865 -19.4120 -19.4100 -19.3282 -19.3274 4.1166 4.1213 6.0844 6.0903 9.3468 9.3546 9.6622 9.6701 10.2697 10.2765 11.3713 11.3766 11.6839 11.6889 12.0104 12.0151 12.9800 12.9880 14.1041 14.1121 14.7050 14.7128 15.1998 15.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0124 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861 0.6676 ( 4770 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2663 -20.2655 -20.0468 -20.0450 -19.6281 -19.6260 -19.5962 -19.5941 -19.4004 -19.3995 -19.3244 -19.3238 5.0797 5.0864 5.5819 5.5847 8.3183 8.3258 9.3986 9.4054 10.1741 10.1851 11.3422 11.3449 12.0367 12.0408 12.4566 12.4721 12.8961 12.9044 13.8967 13.9045 14.6169 14.6258 15.0607 15.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861 0.8586 ( 4765 PWs) bands (ev): -43.5012 -43.5012 -43.2128 -43.2128 -20.2665 -20.2653 -20.0479 -20.0451 -19.6260 -19.6223 -19.5960 -19.5948 -19.3855 -19.3848 -19.3222 -19.3216 4.9361 4.9417 5.4293 5.4332 8.1984 8.2054 9.3779 9.3816 10.2049 10.2130 11.4853 11.4878 12.1163 12.1203 12.4573 12.4666 13.3828 13.3873 13.9414 13.9578 14.5088 14.5258 14.9048 14.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2861-0.4786 ( 4761 PWs) bands (ev): -43.5023 -43.5023 -43.2141 -43.2141 -20.2577 -20.2570 -20.0318 -20.0289 -19.6229 -19.6197 -19.5850 -19.5837 -19.3872 -19.3850 -19.3253 -19.3247 4.0708 4.0738 5.2440 5.2467 9.0671 9.0731 9.9901 9.9940 10.2938 10.2977 11.6482 11.6513 12.1228 12.1256 12.6800 12.6825 13.3428 13.3534 13.8193 13.8369 14.3757 14.3942 14.7849 14.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2861-0.2876 ( 4743 PWs) bands (ev): -43.5037 -43.5037 -43.2148 -43.2148 -20.2532 -20.2526 -20.0108 -20.0095 -19.6259 -19.6240 -19.5739 -19.5733 -19.3842 -19.3833 -19.3274 -19.3271 3.1599 3.1608 5.5759 5.5776 9.1768 9.1813 10.6322 10.6359 11.1593 11.1617 11.6404 11.6418 12.1365 12.1452 12.8289 12.8385 13.2997 13.3111 13.4844 13.4961 14.1855 14.1940 14.7443 14.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861-0.0965 ( 4746 PWs) bands (ev): -43.5048 -43.5048 -43.2142 -43.2142 -20.2593 -20.2588 -20.0010 -20.0005 -19.6368 -19.6356 -19.5720 -19.5719 -19.3674 -19.3673 -19.3261 -19.3256 2.6634 2.6642 6.1929 6.1947 9.0815 9.0869 10.6029 10.6058 11.0322 11.0353 11.6339 11.6401 12.0182 12.0211 12.8830 12.8962 13.7176 13.7235 13.7719 13.7834 14.1569 14.1622 15.2296 15.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9398 0.8559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861 0.0945 ( 4760 PWs) bands (ev): -43.5045 -43.5045 -43.2131 -43.2131 -20.2663 -20.2636 -20.0036 -20.0030 -19.6464 -19.6406 -19.5758 -19.5753 -19.3692 -19.3667 -19.3239 -19.3231 2.6745 2.6758 6.8364 6.8427 8.9695 8.9791 9.8293 9.8335 10.9813 10.9883 11.5171 11.5196 11.6594 11.6674 13.0331 13.0410 13.3332 13.3530 14.2013 14.2105 14.8642 14.8725 15.6738 15.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4292 0.4283 ( 4763 PWs) bands (ev): -43.5009 -43.5009 -43.2121 -43.2121 -20.2602 -20.2584 -20.0290 -20.0286 -19.6346 -19.6308 -19.5819 -19.5817 -19.4182 -19.4157 -19.3352 -19.3347 4.4094 4.4143 5.7799 5.7877 9.6119 9.6230 10.0734 10.0879 10.5680 10.5735 11.0128 11.0144 11.2358 11.2399 11.4006 11.4085 13.2232 13.2280 13.6346 13.6413 14.7306 14.7373 15.1749 15.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4292 0.6193 ( 4758 PWs) bands (ev): -43.5007 -43.5007 -43.2121 -43.2121 -20.2615 -20.2602 -20.0355 -20.0344 -19.6327 -19.6288 -19.5858 -19.5850 -19.4132 -19.4115 -19.3334 -19.3331 4.8344 4.8379 5.5211 5.5283 9.1665 9.1739 9.7974 9.8100 10.3502 10.3545 11.0253 11.0286 11.5178 11.5222 11.9503 11.9600 13.2031 13.2098 13.4135 13.4171 14.7057 14.7111 15.1227 15.1261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4292 0.8104 ( 4748 PWs) bands (ev): -43.5015 -43.5015 -43.2128 -43.2128 -20.2644 -20.2621 -20.0366 -20.0345 -19.6329 -19.6263 -19.5876 -19.5865 -19.3911 -19.3897 -19.3291 -19.3287 4.3473 4.3506 5.8469 5.8571 8.5899 8.5988 9.7078 9.7150 10.3541 10.3573 11.0342 11.0365 12.0405 12.0441 12.4418 12.4520 13.2174 13.2279 13.7561 13.7627 14.6733 14.6845 14.9485 14.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4292 1.0014 ( 4747 PWs) bands (ev): -43.5025 -43.5025 -43.2142 -43.2142 -20.2575 -20.2563 -20.0279 -20.0252 -19.6259 -19.6215 -19.5812 -19.5799 -19.3837 -19.3825 -19.3306 -19.3300 4.1178 4.1206 5.1011 5.1045 9.2276 9.2350 10.0365 10.0401 10.5857 10.5898 11.1448 11.1481 12.1888 12.1921 12.7384 12.7438 13.3066 13.3207 13.8189 13.8324 14.3601 14.3757 14.6569 14.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4292-0.3359 ( 4747 PWs) bands (ev): -43.5032 -43.5032 -43.2154 -43.2154 -20.2488 -20.2485 -20.0151 -20.0138 -19.6200 -19.6185 -19.5713 -19.5705 -19.3897 -19.3884 -19.3337 -19.3334 3.8740 3.8753 4.6622 4.6631 9.4487 9.4515 10.8735 10.8758 11.0729 11.0779 11.5451 11.5497 12.0332 12.0394 12.8005 12.8052 13.3764 13.3944 13.5089 13.5264 13.8969 13.9153 14.1825 14.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4292-0.1448 ( 4753 PWs) bands (ev): -43.5036 -43.5036 -43.2151 -43.2151 -20.2514 -20.2510 -20.0110 -20.0101 -19.6250 -19.6236 -19.5702 -19.5698 -19.3828 -19.3822 -19.3330 -19.3327 3.4155 3.4166 5.1562 5.1573 9.4231 9.4274 10.7975 10.7998 11.0197 11.0250 11.7423 11.7430 11.9949 12.0010 12.8358 12.8415 13.3974 13.4122 13.4716 13.4854 13.8504 13.8632 14.5428 14.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4292 0.0462 ( 4756 PWs) bands (ev): -43.5034 -43.5034 -43.2138 -43.2138 -20.2612 -20.2591 -20.0165 -20.0149 -19.6366 -19.6311 -19.5762 -19.5752 -19.3777 -19.3769 -19.3293 -19.3288 3.3210 3.3227 5.9516 5.9573 9.2418 9.2512 10.0619 10.0654 10.7332 10.7395 11.2156 11.2178 11.9894 11.9975 12.7875 12.7977 13.1446 13.1607 13.9726 13.9833 14.5006 14.5120 15.3344 15.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4292 0.2373 ( 4751 PWs) bands (ev): -43.5022 -43.5022 -43.2126 -43.2126 -20.2640 -20.2606 -20.0230 -20.0221 -19.6408 -19.6329 -19.5805 -19.5798 -19.3954 -19.3917 -19.3313 -19.3307 3.6765 3.6792 6.3460 6.3566 9.0733 9.0790 9.9009 9.9051 10.6276 10.6370 10.9944 10.9983 11.5632 11.5672 12.2469 12.2559 13.2074 13.2193 14.0258 14.0373 14.6746 14.6846 15.3487 15.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090 0.0882 ( 4752 PWs) bands (ev): -43.5057 -43.5057 -43.2136 -43.2136 -20.2648 -20.2648 -19.9934 -19.9930 -19.6440 -19.6440 -19.5743 -19.5743 -19.3574 -19.3573 -19.3189 -19.3185 2.2612 2.2617 6.9044 6.9067 8.8860 8.8905 10.3912 10.3912 10.7970 10.8017 11.4846 11.4852 11.9547 11.9558 13.0990 13.1073 14.1283 14.1335 14.2771 14.2793 14.3831 14.3871 15.6693 15.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0090 0.2792 ( 4748 PWs) bands (ev): -43.5042 -43.5042 -43.2140 -43.2140 -20.2593 -20.2580 -20.0068 -20.0058 -19.6337 -19.6308 -19.5774 -19.5768 -19.3783 -19.3783 -19.3201 -19.3198 2.7687 2.7693 6.2923 6.2946 9.0282 9.0340 10.1460 10.1505 11.1648 11.1665 11.7706 11.7733 12.0579 12.0674 12.7941 12.8078 13.2739 13.2792 13.6583 13.6632 14.7173 14.7212 15.3612 15.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090 0.4702 ( 4752 PWs) bands (ev): -43.5023 -43.5023 -43.2135 -43.2135 -20.2615 -20.2606 -20.0331 -20.0307 -19.6272 -19.6244 -19.5867 -19.5857 -19.3887 -19.3868 -19.3180 -19.3177 3.7388 3.7404 5.8385 5.8415 8.9818 8.9872 9.8947 9.8983 10.0064 10.0112 11.8995 11.9033 12.1829 12.1837 12.6051 12.6080 13.0654 13.0770 13.8491 13.8542 14.7928 14.7997 15.2240 15.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090 0.6613 ( 4773 PWs) bands (ev): -43.5010 -43.5010 -43.2125 -43.2125 -20.2696 -20.2689 -20.0539 -20.0516 -19.6276 -19.6259 -19.5975 -19.5965 -19.3848 -19.3837 -19.3148 -19.3145 4.8954 4.9004 5.6735 5.6763 7.9470 7.9516 9.3880 9.3902 10.0526 10.0663 11.7660 11.7726 12.0125 12.0171 12.3182 12.3252 13.2539 13.2569 14.1849 14.1942 14.7554 14.7649 15.0228 15.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090-0.6760 ( 4766 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2700 -20.2696 -20.0535 -20.0521 -19.6285 -19.6277 -19.5995 -19.5967 -19.3928 -19.3923 -19.3159 -19.3154 4.9815 4.9875 5.8208 5.8239 7.9179 7.9231 9.4024 9.4097 10.0398 10.0567 11.6169 11.6208 12.0620 12.0656 12.3639 12.3765 12.9439 12.9492 14.3697 14.3808 14.7113 14.7212 15.0537 15.0600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1515 0.1079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090-0.4849 ( 4755 PWs) bands (ev): -43.5016 -43.5016 -43.2121 -43.2121 -20.2653 -20.2635 -20.0331 -20.0321 -19.6325 -19.6289 -19.5914 -19.5893 -19.4030 -19.4018 -19.3198 -19.3191 3.8538 3.8571 6.3036 6.3075 9.1599 9.1654 9.4612 9.4674 10.0630 10.0724 11.6091 11.6131 12.1519 12.1562 12.4006 12.4093 12.7319 12.7475 14.4565 14.4683 14.7772 14.7877 15.3120 15.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0090-0.2939 ( 4751 PWs) bands (ev): -43.5036 -43.5036 -43.2125 -43.2125 -20.2663 -20.2629 -20.0089 -20.0081 -19.6436 -19.6369 -19.5831 -19.5823 -19.3869 -19.3830 -19.3208 -19.3199 2.8518 2.8536 7.0262 7.0304 9.0345 9.0426 9.4443 9.4534 10.9251 10.9329 11.6115 11.6155 11.7468 11.7578 12.7250 12.7313 13.2696 13.2832 14.3694 14.3818 14.9540 14.9629 15.7790 15.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0090-0.1029 ( 4751 PWs) bands (ev): -43.5055 -43.5055 -43.2129 -43.2129 -20.2692 -20.2668 -19.9949 -19.9945 -19.6504 -19.6457 -19.5768 -19.5765 -19.3603 -19.3578 -19.3180 -19.3173 2.2909 2.2917 7.3770 7.3816 8.8206 8.8298 9.6019 9.6091 11.0209 11.0318 11.4622 11.4664 11.7155 11.7173 13.4667 13.4684 13.6084 13.6194 14.3436 14.3491 15.1434 15.1533 15.8025 15.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1340 0.2309 ( 4758 PWs) bands (ev): -43.5045 -43.5045 -43.2134 -43.2134 -20.2647 -20.2624 -20.0046 -20.0038 -19.6439 -19.6389 -19.5749 -19.5744 -19.3687 -19.3669 -19.3248 -19.3241 2.7306 2.7318 6.6019 6.6074 9.0451 9.0542 9.9808 9.9842 10.9502 10.9556 11.5354 11.5370 11.7324 11.7407 13.0724 13.0820 13.2582 13.2773 14.0898 14.0984 14.7543 14.7613 15.6079 15.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1340 0.4220 ( 4746 PWs) bands (ev): -43.5024 -43.5024 -43.2131 -43.2131 -20.2631 -20.2612 -20.0272 -20.0258 -19.6315 -19.6267 -19.5854 -19.5839 -19.3889 -19.3887 -19.3233 -19.3229 3.5768 3.5787 6.0972 6.1031 9.2506 9.2591 9.6736 9.6795 10.3166 10.3200 11.4140 11.4153 12.1333 12.1435 12.5546 12.5598 12.8811 12.9004 14.1515 14.1612 14.7218 14.7337 15.4793 15.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9473 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1340 0.6130 ( 4757 PWs) bands (ev): -43.5010 -43.5010 -43.2123 -43.2123 -20.2691 -20.2683 -20.0515 -20.0500 -19.6256 -19.6232 -19.5977 -19.5961 -19.3875 -19.3864 -19.3190 -19.3188 4.6925 4.6966 5.8044 5.8100 8.3916 8.3974 8.9779 8.9830 10.2180 10.2304 11.5433 11.5483 12.0900 12.0959 12.4854 12.4943 13.1198 13.1262 14.2496 14.2630 14.7004 14.7155 15.0836 15.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1340 0.8040 ( 4758 PWs) bands (ev): -43.5006 -43.5006 -43.2120 -43.2120 -20.2721 -20.2715 -20.0580 -20.0571 -19.6249 -19.6235 -19.6015 -19.6001 -19.3850 -19.3844 -19.3174 -19.3171 5.1599 5.1659 5.7969 5.8021 7.7981 7.8062 8.8316 8.8355 10.2934 10.3086 11.5344 11.5401 12.1040 12.1103 12.4316 12.4438 13.2818 13.2844 14.2478 14.2616 14.6408 14.6529 15.0237 15.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1340-0.5332 ( 4757 PWs) bands (ev): -43.5014 -43.5014 -43.2125 -43.2125 -20.2664 -20.2652 -20.0422 -20.0409 -19.6279 -19.6244 -19.5933 -19.5914 -19.3920 -19.3914 -19.3213 -19.3209 4.2248 4.2278 5.9733 5.9795 8.8990 8.9030 9.1779 9.1853 10.1645 10.1739 11.5062 11.5099 12.1251 12.1304 12.5420 12.5514 12.8189 12.8365 14.2602 14.2720 14.7165 14.7314 15.2268 15.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1340-0.3422 ( 4747 PWs) bands (ev): -43.5032 -43.5032 -43.2131 -43.2131 -20.2638 -20.2612 -20.0164 -20.0155 -19.6382 -19.6322 -19.5808 -19.5798 -19.3846 -19.3828 -19.3245 -19.3240 3.1766 3.1783 6.4227 6.4293 9.2068 9.2168 9.7226 9.7257 10.7887 10.7955 11.3027 11.3051 11.8983 11.9087 12.6154 12.6234 13.0595 13.0768 14.1703 14.1815 14.7493 14.7600 15.7488 15.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1340-0.1512 ( 4760 PWs) bands (ev): -43.5052 -43.5052 -43.2133 -43.2133 -20.2678 -20.2656 -19.9994 -19.9987 -19.6497 -19.6452 -19.5727 -19.5724 -19.3580 -19.3560 -19.3243 -19.3234 2.5135 2.5146 6.9478 6.9543 8.7740 8.7839 10.0757 10.0791 10.7800 10.7853 11.4462 11.4517 11.8323 11.8350 13.3530 13.3611 13.4843 13.5050 14.2652 14.2749 14.8544 14.8619 15.4534 15.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1340 0.0399 ( 4768 PWs) bands (ev): -43.5058 -43.5058 -43.2133 -43.2133 -20.2687 -20.2683 -19.9956 -19.9951 -19.6508 -19.6500 -19.5706 -19.5704 -19.3481 -19.3476 -19.3233 -19.3224 2.3570 2.3580 7.0706 7.0769 8.6049 8.6158 10.4186 10.4226 10.5391 10.5437 11.3163 11.3206 11.9929 11.9952 13.5039 13.5208 13.9658 13.9709 14.3626 14.3730 14.6900 14.6995 15.2607 15.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2771 0.3737 ( 4754 PWs) bands (ev): -43.5023 -43.5023 -43.2128 -43.2128 -20.2640 -20.2609 -20.0243 -20.0231 -19.6397 -19.6319 -19.5809 -19.5801 -19.3910 -19.3881 -19.3305 -19.3300 3.6951 3.6977 6.2611 6.2715 8.9889 8.9964 9.9046 9.9089 10.5859 10.5936 10.9569 10.9600 11.7165 11.7209 12.3933 12.4020 13.1680 13.1810 14.0385 14.0502 14.6421 14.6532 15.3266 15.3336 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2771 0.5647 ( 4751 PWs) bands (ev): -43.5009 -43.5009 -43.2123 -43.2123 -20.2665 -20.2653 -20.0451 -20.0439 -19.6264 -19.6231 -19.5952 -19.5936 -19.3953 -19.3948 -19.3264 -19.3262 4.6721 4.6767 5.8189 5.8270 8.6164 8.6239 9.1048 9.1122 10.3288 10.3352 11.2607 11.2644 12.2026 12.2093 12.3831 12.3911 13.0072 13.0151 13.8368 13.8431 14.6843 14.6939 15.0722 15.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2771 0.7558 ( 4762 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2708 -20.2700 -20.0560 -20.0547 -19.6215 -19.6201 -19.6026 -19.6011 -19.3862 -19.3856 -19.3219 -19.3218 5.1900 5.1965 5.7062 5.7118 8.1205 8.1298 8.5308 8.5385 10.4243 10.4335 11.3494 11.3549 12.2146 12.2217 12.4957 12.5054 13.4154 13.4188 13.9286 13.9390 14.5986 14.6095 15.0139 15.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2771 0.9468 ( 4763 PWs) bands (ev): -43.5013 -43.5013 -43.2129 -43.2128 -20.2660 -20.2651 -20.0474 -20.0449 -19.6220 -19.6190 -19.5965 -19.5948 -19.3855 -19.3840 -19.3244 -19.3241 4.7125 4.7176 5.4456 5.4503 8.7666 8.7726 9.0346 9.0424 10.2868 10.2930 11.2818 11.2863 12.1466 12.1527 12.5812 12.5877 13.3438 13.3517 13.9856 13.9977 14.6734 14.6875 14.9621 14.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2771-0.3905 ( 4743 PWs) bands (ev): -43.5026 -43.5026 -43.2139 -43.2139 -20.2595 -20.2579 -20.0257 -20.0234 -19.6287 -19.6239 -19.5815 -19.5801 -19.3841 -19.3835 -19.3292 -19.3288 3.7575 3.7598 5.5631 5.5681 9.3440 9.3535 9.9924 9.9962 10.5563 10.5625 11.0140 11.0143 12.1686 12.1746 12.7074 12.7139 13.1063 13.1223 13.9379 13.9495 14.4632 14.4779 15.0515 15.0648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2771-0.1994 ( 4765 PWs) bands (ev): -43.5043 -43.5043 -43.2141 -43.2141 -20.2618 -20.2603 -20.0087 -20.0077 -19.6414 -19.6378 -19.5701 -19.5696 -19.3642 -19.3633 -19.3307 -19.3301 3.0423 3.0436 6.0079 6.0118 9.0541 9.0623 10.2424 10.2447 10.7384 10.7427 11.7157 11.7204 11.9874 11.9929 13.0643 13.0802 13.2722 13.2834 13.9095 13.9209 14.3486 14.3562 15.3084 15.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2771-0.0084 ( 4769 PWs) bands (ev): -43.5051 -43.5051 -43.2137 -43.2137 -20.2674 -20.2666 -20.0044 -20.0037 -19.6504 -19.6486 -19.5672 -19.5669 -19.3489 -19.3482 -19.3292 -19.3283 2.7761 2.7774 6.5554 6.5605 8.6557 8.6669 9.9694 9.9707 10.7984 10.8001 11.5732 11.5802 12.1274 12.1315 13.3580 13.3784 13.4833 13.4932 14.1922 14.2053 14.5913 14.5945 15.2200 15.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2771 0.1826 ( 4775 PWs) bands (ev): -43.5042 -43.5042 -43.2133 -43.2133 -20.2675 -20.2643 -20.0095 -20.0085 -19.6515 -19.6443 -19.5710 -19.5706 -19.3640 -19.3608 -19.3302 -19.3293 3.0074 3.0091 6.6659 6.6759 8.7850 8.7965 9.9601 9.9607 10.4440 10.4496 11.4402 11.4450 11.8704 11.8750 12.8635 12.8723 13.4345 13.4549 14.2551 14.2755 14.6364 14.6540 15.6530 15.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 0.5164 ( 4758 PWs) bands (ev): -43.5008 -43.5008 -43.2122 -43.2122 -20.2630 -20.2614 -20.0382 -20.0368 -19.6323 -19.6278 -19.5883 -19.5872 -19.4079 -19.4060 -19.3315 -19.3312 4.8331 4.8369 5.6000 5.6085 8.8485 8.8564 9.6862 9.6965 10.3046 10.3096 11.0598 11.0623 11.7330 11.7368 12.1720 12.1825 13.1779 13.1851 13.4354 13.4401 14.6920 14.6990 15.0848 15.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 0.7075 ( 4758 PWs) bands (ev): -43.5007 -43.5007 -43.2121 -43.2121 -20.2670 -20.2662 -20.0469 -20.0461 -19.6260 -19.6237 -19.5963 -19.5945 -19.3965 -19.3961 -19.3254 -19.3252 4.8055 4.8107 5.7719 5.7787 8.7161 8.7211 8.8525 8.8594 10.3314 10.3400 11.3324 11.3366 12.1770 12.1859 12.4258 12.4378 12.9478 12.9523 13.8618 13.8684 14.6623 14.6712 15.0823 15.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1178 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 0.8985 ( 4758 PWs) bands (ev): -43.5015 -43.5015 -43.2130 -43.2130 -20.2649 -20.2639 -20.0436 -20.0412 -19.6240 -19.6206 -19.5934 -19.5917 -19.3870 -19.3855 -19.3244 -19.3241 4.4346 4.4384 5.5732 5.5786 8.9184 8.9243 9.2311 9.2386 10.2165 10.2226 11.3156 11.3194 12.1449 12.1504 12.5970 12.6028 13.1664 13.1773 14.0695 14.0823 14.6562 14.6721 15.0437 15.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 1.0895 ( 4760 PWs) bands (ev): -43.5024 -43.5024 -43.2144 -43.2144 -20.2560 -20.2551 -20.0291 -20.0262 -19.6220 -19.6186 -19.5824 -19.5810 -19.3867 -19.3845 -19.3301 -19.3296 4.2497 4.2533 4.8837 4.8856 9.3595 9.3671 10.1610 10.1648 10.3831 10.3874 11.2210 11.2243 12.1745 12.1779 12.7579 12.7605 13.3837 13.3965 13.7696 13.7882 14.3272 14.3464 14.5764 14.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202-0.2477 ( 4766 PWs) bands (ev): -43.5035 -43.5035 -43.2150 -43.2150 -20.2541 -20.2534 -20.0165 -20.0152 -19.6292 -19.6269 -19.5708 -19.5703 -19.3767 -19.3763 -19.3326 -19.3323 3.7791 3.7804 5.0033 5.0049 9.0392 9.0428 10.2643 10.2687 11.2494 11.2551 11.8038 11.8074 12.0975 12.1034 12.8632 12.8741 13.3022 13.3122 13.5531 13.5642 14.0315 14.0439 14.5550 14.5635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202-0.0567 ( 4776 PWs) bands (ev): -43.5041 -43.5041 -43.2145 -43.2145 -20.2616 -20.2607 -20.0149 -20.0141 -19.6423 -19.6398 -19.5679 -19.5675 -19.3596 -19.3590 -19.3315 -19.3311 3.4609 3.4624 5.6416 5.6443 8.7669 8.7726 9.7027 9.7069 11.2257 11.2301 11.9105 11.9159 12.1734 12.1790 12.9610 12.9779 13.1780 13.1892 13.8825 13.8959 14.2676 14.2797 15.0154 15.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0481 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 0.1344 ( 4779 PWs) bands (ev): -43.5035 -43.5035 -43.2135 -43.2135 -20.2669 -20.2635 -20.0195 -20.0178 -19.6517 -19.6433 -19.5710 -19.5703 -19.3665 -19.3631 -19.3310 -19.3304 3.5587 3.5607 6.2473 6.2581 8.8056 8.8164 9.3898 9.3926 10.4387 10.4474 11.6175 11.6206 12.0152 12.0186 12.6878 12.6987 13.3379 13.3537 14.0243 14.0382 14.5405 14.5535 15.2474 15.2543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4202 0.3254 ( 4771 PWs) bands (ev): -43.5019 -43.5019 -43.2127 -43.2127 -20.2642 -20.2603 -20.0267 -20.0249 -19.6468 -19.6367 -19.5775 -19.5766 -19.3943 -19.3895 -19.3334 -19.3329 4.0677 4.0706 6.1583 6.1725 9.2063 9.2146 9.4942 9.5002 10.1014 10.1090 11.2216 11.2249 11.7112 11.7157 12.2355 12.2474 13.3751 13.3872 13.5583 13.5638 14.7081 14.7189 15.0687 15.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-0.3401 ( 4761 PWs) bands (ev): -43.5010 -43.5010 -43.2120 -43.2120 -20.2635 -20.2622 -20.0355 -20.0341 -19.6311 -19.6287 -19.5905 -19.5885 -19.4097 -19.4086 -19.3261 -19.3253 4.2730 4.2780 6.0125 6.0178 9.1870 9.1906 9.5329 9.5378 10.1528 10.1621 11.4030 11.4070 11.8722 11.8745 12.1886 12.1951 12.8532 12.8619 14.1490 14.1563 14.6859 14.6935 15.1829 15.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-0.1491 ( 4754 PWs) bands (ev): -43.5021 -43.5021 -43.2128 -43.2128 -20.2646 -20.2628 -20.0315 -20.0303 -19.6316 -19.6273 -19.5878 -19.5862 -19.3919 -19.3918 -19.3209 -19.3205 3.7023 3.7043 6.1704 6.1760 9.1741 9.1808 9.5338 9.5420 10.1437 10.1485 11.5810 11.5832 12.1423 12.1502 12.5137 12.5187 12.7835 12.8054 14.2476 14.2572 14.7865 14.7980 15.4755 15.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382 0.0419 ( 4753 PWs) bands (ev): -43.5029 -43.5029 -43.2143 -43.2143 -20.2563 -20.2555 -20.0229 -20.0205 -19.6251 -19.6222 -19.5803 -19.5792 -19.3879 -19.3861 -19.3246 -19.3242 3.5416 3.5432 5.5559 5.5587 9.1822 9.1887 10.2250 10.2284 10.5010 10.5044 11.6646 11.6668 12.2115 12.2151 12.7803 12.7833 13.1268 13.1436 13.6956 13.7056 14.4633 14.4740 14.9365 14.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382 0.2330 ( 4768 PWs) bands (ev): -43.5033 -43.5033 -43.2154 -43.2154 -20.2497 -20.2494 -20.0168 -20.0157 -19.6211 -19.6199 -19.5729 -19.5724 -19.3880 -19.3871 -19.3287 -19.3284 3.8056 3.8065 4.9154 4.9163 8.7222 8.7236 10.7323 10.7363 11.2949 11.2975 11.9638 11.9695 12.1595 12.1688 12.8780 12.8794 13.2730 13.2861 13.6202 13.6374 13.9455 13.9623 14.1769 14.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-1.1043 ( 4773 PWs) bands (ev): -43.5033 -43.5033 -43.2151 -43.2151 -20.2550 -20.2543 -20.0216 -20.0202 -19.6300 -19.6275 -19.5729 -19.5724 -19.3754 -19.3750 -19.3284 -19.3281 4.1861 4.1875 4.8300 4.8312 8.4067 8.4088 10.0744 10.0790 11.5708 11.5737 11.8652 11.8724 12.2508 12.2535 12.8565 12.8673 13.3073 13.3165 13.6518 13.6639 14.0701 14.0856 14.3508 14.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-0.9132 ( 4773 PWs) bands (ev): -43.5027 -43.5027 -43.2138 -43.2138 -20.2642 -20.2614 -20.0301 -20.0275 -19.6434 -19.6355 -19.5774 -19.5767 -19.3727 -19.3708 -19.3270 -19.3264 4.2784 4.2807 5.5751 5.5831 8.4321 8.4375 9.2164 9.2201 10.8419 10.8518 11.5540 11.5577 12.3002 12.3039 12.6375 12.6476 13.3644 13.3760 13.8118 13.8203 14.3790 14.3932 14.5639 14.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-0.7222 ( 4774 PWs) bands (ev): -43.5015 -43.5015 -43.2127 -43.2127 -20.2647 -20.2610 -20.0340 -20.0312 -19.6465 -19.6359 -19.5814 -19.5799 -19.3956 -19.3912 -19.3294 -19.3287 4.6073 4.6101 5.8783 5.8933 8.8815 8.8898 9.0544 9.0629 10.0963 10.1041 11.3615 11.3670 12.0400 12.0484 12.3970 12.4077 13.0793 13.0890 13.5990 13.6050 14.5682 14.5758 14.9186 14.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4382-0.5312 ( 4768 PWs) bands (ev): -43.5007 -43.5007 -43.2121 -43.2121 -20.2610 -20.2595 -20.0352 -20.0326 -19.6369 -19.6309 -19.5856 -19.5837 -19.4175 -19.4149 -19.3307 -19.3298 4.9901 4.9962 5.4375 5.4395 9.1250 9.1292 9.8291 9.8390 10.3298 10.3411 10.7081 10.7126 11.6967 11.7059 12.1597 12.1685 12.9064 12.9171 13.7891 13.7927 14.6561 14.6592 15.1180 15.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7369 0.5603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952-0.1974 ( 4753 PWs) bands (ev): -43.5029 -43.5029 -43.2124 -43.2124 -20.2655 -20.2627 -20.0175 -20.0168 -19.6385 -19.6331 -19.5860 -19.5848 -19.3942 -19.3917 -19.3184 -19.3176 3.1321 3.1339 6.7438 6.7469 9.2125 9.2215 9.4055 9.4131 10.5219 10.5243 11.7064 11.7110 12.0845 12.0988 12.6262 12.6313 12.9374 12.9498 14.3624 14.3719 14.9892 14.9958 15.5458 15.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2226 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952-0.0063 ( 4748 PWs) bands (ev): -43.5039 -43.5039 -43.2138 -43.2138 -20.2606 -20.2591 -20.0102 -20.0091 -19.6341 -19.6309 -19.5794 -19.5786 -19.3813 -19.3813 -19.3178 -19.3176 2.8382 2.8387 6.3828 6.3849 9.0287 9.0355 9.9586 9.9633 10.9290 10.9303 11.8599 11.8623 12.1881 12.2000 12.7285 12.7422 13.1302 13.1346 13.7274 13.7296 14.8995 14.9026 15.5162 15.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952 0.1847 ( 4752 PWs) bands (ev): -43.5038 -43.5038 -43.2151 -43.2151 -20.2515 -20.2513 -20.0090 -20.0084 -19.6237 -19.6230 -19.5742 -19.5740 -19.3871 -19.3866 -19.3224 -19.3222 3.0482 3.0485 5.7645 5.7649 8.5753 8.5767 10.8547 10.8562 11.2879 11.2900 12.1090 12.1131 12.2738 12.2814 12.7026 12.7061 13.3607 13.3691 13.4619 13.4649 14.2891 14.2926 14.4761 14.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952 0.3757 ( 4764 PWs) bands (ev): -43.5031 -43.5031 -43.2152 -43.2152 -20.2518 -20.2514 -20.0207 -20.0190 -19.6224 -19.6204 -19.5771 -19.5765 -19.3874 -19.3860 -19.3232 -19.3228 3.7296 3.7310 5.3013 5.3021 8.2432 8.2448 10.5072 10.5109 11.1386 11.1409 12.2141 12.2253 12.3141 12.3212 12.9537 12.9568 13.2935 13.3026 13.5457 13.5559 14.1639 14.1744 14.2768 14.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0796 0.0646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952-0.9615 ( 4764 PWs) bands (ev): -43.5022 -43.5022 -43.2140 -43.2140 -20.2616 -20.2599 -20.0368 -20.0335 -19.6316 -19.6258 -19.5859 -19.5855 -19.3792 -19.3788 -19.3215 -19.3207 4.7007 4.7062 5.1501 5.1513 8.1748 8.1775 9.2469 9.2488 11.1369 11.1398 11.5697 11.5800 12.4181 12.4239 12.6162 12.6230 13.4878 13.4951 13.6239 13.6304 14.2452 14.2558 14.5578 14.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952-0.7705 ( 4772 PWs) bands (ev): -43.5012 -43.5012 -43.2127 -43.2127 -20.2662 -20.2635 -20.0433 -20.0399 -19.6386 -19.6303 -19.5910 -19.5894 -19.3921 -19.3897 -19.3221 -19.3211 5.1392 5.1421 5.5620 5.5742 8.2072 8.2167 8.7846 8.7898 10.8711 10.8787 11.0376 11.0414 12.3393 12.3435 12.4523 12.4613 12.9602 12.9650 14.0199 14.0352 14.2771 14.2925 14.9026 14.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0509 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2952-0.5794 ( 4767 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2621 -20.2610 -20.0380 -20.0347 -19.6356 -19.6302 -19.5902 -19.5879 -19.4163 -19.4143 -19.3252 -19.3240 4.8846 4.8945 5.6418 5.6434 8.8285 8.8336 9.5936 9.6040 10.5286 10.5383 10.5935 10.5999 12.0739 12.0826 12.4649 12.4748 12.7161 12.7300 14.1424 14.1483 14.5864 14.5902 15.0889 15.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2952-0.3884 ( 4751 PWs) bands (ev): -43.5014 -43.5014 -43.2119 -43.2119 -20.2623 -20.2604 -20.0275 -20.0250 -19.6331 -19.6309 -19.5895 -19.5879 -19.4166 -19.4140 -19.3242 -19.3230 3.8788 3.8838 6.2910 6.2936 9.3021 9.3113 9.7079 9.7142 10.3534 10.3544 11.0725 11.0873 12.0203 12.0326 12.3923 12.3991 13.0163 13.0247 14.4827 14.4931 14.6503 14.6559 15.0391 15.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521-0.0546 ( 4766 PWs) bands (ev): -43.5050 -43.5050 -43.2131 -43.2131 -20.2661 -20.2639 -19.9987 -19.9986 -19.6440 -19.6399 -19.5792 -19.5788 -19.3702 -19.3685 -19.3152 -19.3148 2.4028 2.4033 7.0611 7.0621 9.0245 9.0315 9.5646 9.5722 11.2859 11.2884 11.5005 11.5132 11.8163 11.8183 13.1110 13.1142 13.5147 13.5169 14.0679 14.0695 15.1417 15.1468 16.0348 16.0403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1521 0.1364 ( 4752 PWs) bands (ev): -43.5049 -43.5049 -43.2143 -43.2143 -20.2579 -20.2577 -19.9989 -19.9987 -19.6335 -19.6331 -19.5754 -19.5753 -19.3736 -19.3736 -19.3184 -19.3183 2.5007 2.5007 6.4544 6.4546 8.7315 8.7324 10.5162 10.5177 11.6018 11.6023 11.6888 11.6912 12.0336 12.0342 12.5584 12.5609 13.6229 13.6246 13.8695 13.8697 14.5416 14.5423 15.0786 15.0806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521 0.3275 ( 4759 PWs) bands (ev): -43.5036 -43.5036 -43.2148 -43.2147 -20.2539 -20.2533 -20.0140 -20.0124 -19.6251 -19.6233 -19.5776 -19.5770 -19.3879 -19.3865 -19.3196 -19.3193 3.1185 3.1192 5.9000 5.9006 8.5341 8.5370 10.6288 10.6320 10.8900 10.8926 12.1413 12.1428 12.5109 12.5187 12.8054 12.8122 13.2271 13.2344 13.2623 13.2694 14.5952 14.5971 14.7235 14.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521 0.5185 ( 4776 PWs) bands (ev): -43.5022 -43.5021 -43.2139 -43.2139 -20.2606 -20.2598 -20.0375 -20.0343 -19.6260 -19.6229 -19.5881 -19.5878 -19.3856 -19.3836 -19.3177 -19.3170 4.1578 4.1610 5.5542 5.5548 8.4201 8.4216 9.4968 9.4981 10.6096 10.6122 11.9658 11.9687 12.3951 12.3971 12.5868 12.5893 13.3899 13.3951 13.4475 13.4507 14.6511 14.6550 14.8226 14.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521-0.8187 ( 4771 PWs) bands (ev): -43.5011 -43.5011 -43.2126 -43.2126 -20.2682 -20.2668 -20.0509 -20.0478 -19.6305 -19.6266 -19.5977 -19.5958 -19.3865 -19.3863 -19.3162 -19.3154 5.2060 5.2154 5.5041 5.5043 7.8502 7.8564 9.0351 9.0383 10.5417 10.5430 11.5255 11.5310 12.2450 12.2506 12.2723 12.2792 13.1361 13.1366 14.0969 14.1013 14.5872 14.5925 14.9403 14.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521-0.6277 ( 4771 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2658 -20.2653 -20.0454 -20.0427 -19.6312 -19.6289 -19.5968 -19.5936 -19.4055 -19.4045 -19.3191 -19.3181 4.8578 4.8663 5.7945 5.7952 8.3550 8.3587 9.4435 9.4561 10.2321 10.2364 11.2234 11.2297 12.2053 12.2086 12.4880 12.4984 12.6881 12.6976 14.4779 14.4853 14.5691 14.5772 15.0704 15.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1521-0.4367 ( 4772 PWs) bands (ev): -43.5016 -43.5016 -43.2119 -43.2119 -20.2634 -20.2613 -20.0269 -20.0245 -19.6335 -19.6307 -19.5908 -19.5891 -19.4132 -19.4105 -19.3214 -19.3202 3.7296 3.7340 6.4208 6.4220 9.2627 9.2718 9.5794 9.5866 10.2681 10.2701 11.2497 11.2612 12.2047 12.2178 12.5422 12.5474 12.9673 12.9750 14.5809 14.5943 14.7289 14.7360 14.9963 15.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0308 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1521-0.2456 ( 4755 PWs) bands (ev): -43.5035 -43.5035 -43.2122 -43.2122 -20.2666 -20.2631 -20.0090 -20.0077 -19.6430 -19.6367 -19.5854 -19.5846 -19.3910 -19.3867 -19.3186 -19.3176 2.8356 2.8375 7.1405 7.1416 9.0146 9.0229 9.3039 9.3166 10.8897 10.8974 11.6434 11.6523 11.8570 11.8728 12.9514 12.9550 13.2709 13.2741 14.4224 14.4325 15.0550 15.0622 15.4105 15.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0928 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181 0.1763 ( 4751 PWs) bands (ev): -43.5041 -43.5041 -43.2149 -43.2149 -20.2535 -20.2534 -20.0057 -20.0054 -19.6282 -19.6281 -19.5706 -19.5706 -19.3779 -19.3778 -19.3298 -19.3294 3.0122 3.0130 5.6141 5.6147 9.2301 9.2343 10.9264 10.9269 11.0284 11.0301 11.7690 11.7745 12.1086 12.1113 12.7226 12.7298 13.5124 13.5266 13.6900 13.6918 13.7814 13.7867 14.7599 14.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181 0.3673 ( 4758 PWs) bands (ev): -43.5031 -43.5031 -43.2149 -43.2149 -20.2519 -20.2514 -20.0187 -20.0166 -19.6218 -19.6194 -19.5760 -19.5749 -19.3888 -19.3870 -19.3296 -19.3292 3.6689 3.6706 5.1096 5.1114 9.2691 9.2739 10.6286 10.6323 10.8323 10.8363 11.4713 11.4747 12.1793 12.1840 12.8326 12.8378 13.3165 13.3334 13.5703 13.5868 14.1295 14.1456 14.5063 14.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181 0.5584 ( 4759 PWs) bands (ev): -43.5020 -43.5020 -43.2138 -43.2138 -20.2606 -20.2595 -20.0373 -20.0342 -19.6241 -19.6201 -19.5885 -19.5872 -19.3848 -19.3831 -19.3264 -19.3258 4.5185 4.5231 5.0907 5.0930 8.8887 8.8947 9.6884 9.6930 10.3254 10.3292 11.4319 11.4350 12.1364 12.1393 12.6162 12.6216 13.4455 13.4545 13.8613 13.8789 14.4138 14.4338 14.7242 14.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181 0.7494 ( 4762 PWs) bands (ev): -43.5010 -43.5010 -43.2125 -43.2125 -20.2665 -20.2649 -20.0460 -20.0436 -19.6287 -19.6240 -19.5948 -19.5935 -19.3916 -19.3908 -19.3253 -19.3248 4.9016 4.9059 5.6545 5.6635 8.1711 8.1806 9.4294 9.4350 10.2447 10.2520 11.2730 11.2750 12.1176 12.1220 12.4363 12.4489 13.2782 13.2842 13.7159 13.7265 14.5963 14.6079 14.9458 14.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181-0.5878 ( 4766 PWs) bands (ev): -43.5006 -43.5006 -43.2120 -43.2120 -20.2626 -20.2623 -20.0392 -20.0377 -19.6293 -19.6281 -19.5906 -19.5889 -19.4107 -19.4102 -19.3294 -19.3288 4.8468 4.8533 5.5793 5.5834 8.9907 8.9969 9.5686 9.5775 10.2263 10.2342 11.2245 11.2274 11.7793 11.7831 12.1588 12.1681 12.9274 12.9347 13.7435 13.7479 14.6697 14.6748 15.1273 15.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3750 0.2590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181-0.3968 ( 4751 PWs) bands (ev): -43.5015 -43.5015 -43.2122 -43.2122 -20.2621 -20.2594 -20.0247 -20.0237 -19.6369 -19.6313 -19.5835 -19.5828 -19.4113 -19.4076 -19.3314 -19.3305 3.8682 3.8722 6.2350 6.2425 9.4207 9.4305 9.8588 9.8668 10.6022 10.6077 11.3368 11.3411 11.3711 11.3773 11.7146 11.7216 13.1818 13.1894 14.0451 14.0550 14.7226 14.7326 15.2390 15.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181-0.2058 ( 4747 PWs) bands (ev): -43.5033 -43.5033 -43.2127 -43.2127 -20.2655 -20.2619 -20.0127 -20.0121 -19.6449 -19.6370 -19.5788 -19.5782 -19.3856 -19.3816 -19.3279 -19.3270 3.1191 3.1211 6.7355 6.7443 9.0430 9.0498 9.7654 9.7687 10.8572 10.8689 11.2933 11.3000 11.5747 11.5825 12.4360 12.4445 13.3158 13.3319 14.3061 14.3267 14.6814 14.6977 15.7539 15.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0181-0.0147 ( 4754 PWs) bands (ev): -43.5044 -43.5044 -43.2138 -43.2138 -20.2626 -20.2608 -20.0059 -20.0049 -19.6408 -19.6366 -19.5738 -19.5732 -19.3695 -19.3683 -19.3263 -19.3257 2.8161 2.8172 6.3338 6.3383 9.1273 9.1357 10.1519 10.1553 10.9201 10.9242 11.5699 11.5708 11.8208 11.8294 13.0562 13.0687 13.2347 13.2464 13.9538 13.9624 14.5940 14.6004 15.5242 15.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1250 0.3191 ( 4745 PWs) bands (ev): -43.5032 -43.5032 -43.2145 -43.2145 -20.2562 -20.2550 -20.0181 -20.0161 -19.6291 -19.6253 -19.5752 -19.5741 -19.3805 -19.3799 -19.3316 -19.3312 3.5745 3.5762 5.3652 5.3685 9.3949 9.4024 10.3356 10.3382 10.7396 10.7454 11.2775 11.2795 12.1269 12.1333 12.8529 12.8615 13.2105 13.2246 13.7346 13.7465 14.2347 14.2480 14.8469 14.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250 0.5101 ( 4755 PWs) bands (ev): -43.5018 -43.5018 -43.2136 -43.2136 -20.2610 -20.2601 -20.0381 -20.0352 -19.6220 -19.6185 -19.5897 -19.5880 -19.3862 -19.3842 -19.3278 -19.3274 4.4203 4.4245 5.1734 5.1769 9.2368 9.2450 9.6252 9.6318 10.1923 10.1956 11.1569 11.1603 12.1618 12.1665 12.6758 12.6801 13.3258 13.3365 13.8915 13.9053 14.5805 14.5963 14.8416 14.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250 0.7011 ( 4766 PWs) bands (ev): -43.5009 -43.5009 -43.2124 -43.2124 -20.2686 -20.2677 -20.0520 -20.0500 -19.6221 -19.6195 -19.5999 -19.5982 -19.3861 -19.3851 -19.3235 -19.3233 4.9527 4.9583 5.6127 5.6186 8.3336 8.3420 8.8442 8.8516 10.3606 10.3679 11.3019 11.3069 12.1877 12.1942 12.5260 12.5341 13.3784 13.3851 13.9251 13.9351 14.6534 14.6651 14.9844 14.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250 0.8922 ( 4761 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2670 -20.2664 -20.0483 -20.0474 -19.6243 -19.6231 -19.5973 -19.5960 -19.3966 -19.3961 -19.3265 -19.3264 5.0451 5.0501 5.6159 5.6209 8.6804 8.6869 8.7399 8.7466 10.3785 10.3854 11.2798 11.2840 12.2510 12.2595 12.3361 12.3464 13.1670 13.1684 13.5966 13.6031 14.6464 14.6541 15.0626 15.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250-0.4451 ( 4759 PWs) bands (ev): -43.5014 -43.5014 -43.2124 -43.2124 -20.2634 -20.2609 -20.0316 -20.0306 -19.6355 -19.6289 -19.5850 -19.5841 -19.4016 -19.3989 -19.3316 -19.3312 4.1654 4.1689 6.0508 6.0612 8.9373 8.9443 9.9044 9.9145 10.3480 10.3504 11.0206 11.0226 11.6712 11.6751 12.2013 12.2103 13.1451 13.1539 13.7602 13.7677 14.7271 14.7370 15.1427 15.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250-0.2540 ( 4763 PWs) bands (ev): -43.5032 -43.5032 -43.2130 -43.2130 -20.2659 -20.2620 -20.0160 -20.0150 -19.6491 -19.6401 -19.5742 -19.5738 -19.3793 -19.3750 -19.3321 -19.3314 3.3615 3.3637 6.5421 6.5543 8.9951 9.0048 9.8391 9.8417 10.3688 10.3756 11.2796 11.2815 11.7017 11.7051 12.4732 12.4836 13.3815 13.3970 14.0971 14.1127 14.6118 14.6245 15.5401 15.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1250-0.0630 ( 4777 PWs) bands (ev): -43.5046 -43.5046 -43.2136 -43.2136 -20.2674 -20.2651 -20.0083 -20.0074 -19.6511 -19.6459 -19.5686 -19.5682 -19.3560 -19.3538 -19.3299 -19.3291 2.9581 2.9596 6.5086 6.5160 8.7288 8.7401 9.8887 9.8902 10.6389 10.6435 11.5688 11.5746 12.0250 12.0293 13.1000 13.1098 13.3922 13.4142 14.2085 14.2250 14.6208 14.6329 15.4156 15.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1250 0.1280 ( 4771 PWs) bands (ev): -43.5045 -43.5045 -43.2143 -43.2143 -20.2610 -20.2607 -20.0075 -20.0069 -19.6408 -19.6401 -19.5679 -19.5676 -19.3596 -19.3594 -19.3317 -19.3312 3.0345 3.0358 5.9106 5.9128 8.9955 9.0031 10.1401 10.1423 10.9999 11.0014 11.7599 11.7675 12.1622 12.1667 13.0461 13.0660 13.4040 13.4112 13.8405 13.8526 14.1823 14.1883 15.2344 15.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 0.4618 ( 4756 PWs) bands (ev): -43.5017 -43.5017 -43.2133 -43.2133 -20.2633 -20.2616 -20.0387 -20.0359 -19.6282 -19.6229 -19.5893 -19.5881 -19.3851 -19.3846 -19.3273 -19.3268 4.4834 4.4869 5.4574 5.4638 8.6509 8.6581 9.6239 9.6295 10.3448 10.3484 11.2053 11.2081 12.1634 12.1669 12.5452 12.5540 13.3426 13.3538 13.8349 13.8441 14.5805 14.5939 14.7840 14.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 0.6529 ( 4762 PWs) bands (ev): -43.5008 -43.5008 -43.2123 -43.2123 -20.2700 -20.2693 -20.0550 -20.0531 -19.6228 -19.6210 -19.6008 -19.5993 -19.3846 -19.3837 -19.3209 -19.3207 5.0954 5.1019 5.6179 5.6225 8.0770 8.0854 8.8521 8.8581 10.3134 10.3241 11.4202 11.4255 12.1400 12.1465 12.4889 12.4983 13.4200 13.4238 14.0399 14.0528 14.6254 14.6386 14.9911 15.0012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 0.8439 ( 4759 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2710 -20.2703 -20.0563 -20.0551 -19.6231 -19.6217 -19.6020 -19.6003 -19.3861 -19.3855 -19.3207 -19.3205 5.2043 5.2109 5.7087 5.7137 7.9444 7.9538 8.7349 8.7410 10.3534 10.3650 11.4169 11.4224 12.1738 12.1805 12.4758 12.4872 13.3617 13.3647 14.0218 14.0337 14.6000 14.6116 15.0120 15.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 1.0349 ( 4754 PWs) bands (ev): -43.5013 -43.5013 -43.2128 -43.2128 -20.2653 -20.2634 -20.0421 -20.0396 -19.6296 -19.6241 -19.5919 -19.5907 -19.3897 -19.3889 -19.3270 -19.3265 4.6362 4.6400 5.6914 5.7006 8.3780 8.3869 9.5520 9.5583 10.2747 10.2794 11.1823 11.1845 12.1281 12.1324 12.4559 12.4670 13.3036 13.3124 13.7161 13.7239 14.6349 14.6467 14.8986 14.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681-0.3023 ( 4772 PWs) bands (ev): -43.5028 -43.5028 -43.2135 -43.2135 -20.2647 -20.2615 -20.0250 -20.0229 -19.6452 -19.6368 -19.5758 -19.5751 -19.3758 -19.3730 -19.3303 -19.3297 3.8637 3.8659 5.9683 5.9784 8.8084 8.8172 9.4433 9.4464 10.5354 10.5427 11.4087 11.4119 12.0182 12.0220 12.6169 12.6270 13.3051 13.3187 13.9023 13.9124 14.5211 14.5321 14.9539 14.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681-0.1113 ( 4783 PWs) bands (ev): -43.5043 -43.5043 -43.2138 -43.2138 -20.2688 -20.2667 -20.0166 -20.0155 -19.6544 -19.6495 -19.5664 -19.5659 -19.3498 -19.3478 -19.3295 -19.3288 3.3968 3.3985 6.2318 6.2388 8.6109 8.6218 9.0579 9.0597 10.9777 10.9841 11.7631 11.7677 12.2467 12.2532 12.9406 12.9523 13.2747 13.2923 14.1856 14.2064 14.5422 14.5622 15.3776 15.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1851 0.0878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2681 0.0798 ( 4786 PWs) bands (ev): -43.5045 -43.5045 -43.2140 -43.2140 -20.2678 -20.2669 -20.0154 -20.0148 -19.6521 -19.6502 -19.5655 -19.5650 -19.3465 -19.3457 -19.3295 -19.3289 3.3587 3.3603 6.1157 6.1197 8.5618 8.5708 9.1143 9.1171 11.2555 11.2589 11.7748 11.7797 12.3001 12.3073 13.0588 13.0715 13.1845 13.2023 14.1675 14.1867 14.5178 14.5358 15.3753 15.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2681 0.2708 ( 4767 PWs) bands (ev): -43.5033 -43.5033 -43.2140 -43.2140 -20.2630 -20.2605 -20.0221 -20.0201 -19.6426 -19.6361 -19.5734 -19.5728 -19.3697 -19.3682 -19.3301 -19.3297 3.7568 3.7588 5.7206 5.7272 8.7891 8.7959 9.5949 9.5985 10.7878 10.7951 11.5907 11.5938 12.0994 12.1036 12.7523 12.7632 13.2629 13.2773 13.9738 13.9885 14.3775 14.3923 14.9044 14.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.6046 ( 4765 PWs) bands (ev): -43.5007 -43.5007 -43.2122 -43.2122 -20.2691 -20.2682 -20.0527 -20.0506 -19.6275 -19.6257 -19.5992 -19.5969 -19.3904 -19.3899 -19.3195 -19.3190 5.2012 5.2081 5.6228 5.6261 7.8410 7.8493 9.3213 9.3252 10.1429 10.1562 11.5011 11.5046 12.0923 12.0969 12.4034 12.4172 13.1208 13.1254 14.1085 14.1224 14.5848 14.5988 14.9970 15.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.7956 ( 4759 PWs) bands (ev): -43.5008 -43.5008 -43.2121 -43.2121 -20.2719 -20.2713 -20.0571 -20.0562 -19.6279 -19.6265 -19.5989 -19.5977 -19.3854 -19.3846 -19.3151 -19.3148 5.0108 5.0153 5.8278 5.8322 7.8184 7.8246 9.0951 9.0967 10.1696 10.1871 11.6538 11.6600 12.0330 12.0383 12.3628 12.3734 13.1977 13.2007 14.3325 14.3440 14.7487 14.7580 15.0389 15.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.9867 ( 4768 PWs) bands (ev): -43.5014 -43.5014 -43.2130 -43.2130 -20.2659 -20.2649 -20.0476 -20.0446 -19.6261 -19.6230 -19.5949 -19.5938 -19.3845 -19.3833 -19.3202 -19.3197 4.8230 4.8289 5.4019 5.4045 8.3011 8.3063 9.3680 9.3709 10.1997 10.2076 11.6497 11.6531 12.0776 12.0818 12.4469 12.4542 13.3762 13.3804 14.0105 14.0277 14.5000 14.5179 14.9275 14.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 1.1777 ( 4769 PWs) bands (ev): -43.5025 -43.5025 -43.2141 -43.2141 -20.2613 -20.2594 -20.0322 -20.0293 -19.6350 -19.6287 -19.5813 -19.5807 -19.3766 -19.3762 -19.3258 -19.3251 4.4810 4.4838 5.1962 5.2009 8.4199 8.4242 9.3828 9.3859 11.1701 11.1743 11.3655 11.3710 12.3069 12.3098 12.6537 12.6628 13.4538 13.4655 13.8091 13.8212 14.2354 14.2537 14.4844 14.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111-0.1595 ( 4784 PWs) bands (ev): -43.5038 -43.5038 -43.2144 -43.2144 -20.2653 -20.2638 -20.0244 -20.0233 -19.6483 -19.6446 -19.5689 -19.5684 -19.3541 -19.3531 -19.3263 -19.3259 4.0494 4.0509 5.5169 5.5205 8.0694 8.0723 9.2117 9.2170 11.4357 11.4448 12.0627 12.0658 12.3081 12.3149 12.8379 12.8494 13.1184 13.1296 14.0272 14.0445 14.3125 14.3311 14.5815 14.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.0315 ( 4786 PWs) bands (ev): -43.5041 -43.5041 -43.2141 -43.2141 -20.2699 -20.2685 -20.0245 -20.0236 -19.6558 -19.6526 -19.5661 -19.5656 -19.3440 -19.3428 -19.3254 -19.3250 3.9263 3.9279 5.8653 5.8692 8.1716 8.1733 8.6559 8.6634 11.4157 11.4240 12.0052 12.0098 12.3994 12.4099 12.8524 12.8650 13.0709 13.0832 14.1442 14.1596 14.5001 14.5164 14.7108 14.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.2225 ( 4778 PWs) bands (ev): -43.5031 -43.5031 -43.2137 -43.2137 -20.2681 -20.2645 -20.0284 -20.0261 -19.6543 -19.6451 -19.5724 -19.5714 -19.3640 -19.3606 -19.3267 -19.3262 4.1742 4.1762 5.9031 5.9138 8.3770 8.3808 8.9135 8.9205 10.4645 10.4766 11.9828 11.9875 12.3511 12.3548 12.6244 12.6358 13.3144 13.3268 13.7334 13.7387 14.4902 14.5022 14.6449 14.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4111 0.4136 ( 4762 PWs) bands (ev): -43.5016 -43.5016 -43.2130 -43.2130 -20.2653 -20.2624 -20.0387 -20.0356 -19.6396 -19.6311 -19.5866 -19.5854 -19.3880 -19.3855 -19.3258 -19.3250 4.7237 4.7267 5.6988 5.7108 8.4138 8.4231 8.9821 8.9863 10.8061 10.8126 11.0488 11.0530 12.2273 12.2311 12.4826 12.4931 13.2229 13.2297 13.7401 13.7517 14.4016 14.4139 14.8170 14.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473-0.2520 ( 4766 PWs) bands (ev): -43.5010 -43.5010 -43.2120 -43.2120 -20.2695 -20.2690 -20.0493 -20.0488 -19.6314 -19.6297 -19.5960 -19.5935 -19.3939 -19.3933 -19.3135 -19.3131 4.5037 4.5068 6.0261 6.0283 8.2814 8.2835 9.5397 9.5492 9.9074 9.9237 11.7237 11.7268 12.1070 12.1095 12.3031 12.3108 12.8892 12.8971 14.4398 14.4452 14.9397 14.9441 15.1433 15.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9083 0.8476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473-0.0609 ( 4758 PWs) bands (ev): -43.5017 -43.5017 -43.2130 -43.2130 -20.2654 -20.2647 -20.0435 -20.0411 -19.6289 -19.6267 -19.5906 -19.5901 -19.3874 -19.3855 -19.3144 -19.3141 4.1530 4.1549 5.8322 5.8341 8.6118 8.6138 9.5504 9.5545 10.0184 10.0246 11.8738 11.8774 12.1755 12.1781 12.4103 12.4149 13.1768 13.1838 13.9360 13.9391 14.9102 14.9145 15.1913 15.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473 0.1301 ( 4772 PWs) bands (ev): -43.5025 -43.5025 -43.2145 -43.2145 -20.2574 -20.2565 -20.0318 -20.0287 -19.6261 -19.6224 -19.5837 -19.5833 -19.3838 -19.3822 -19.3211 -19.3204 4.1753 4.1786 5.3041 5.3052 8.2495 8.2515 9.7476 9.7502 10.9716 10.9745 11.9785 11.9876 12.4042 12.4102 12.7191 12.7238 13.3716 13.3811 13.5390 13.5444 14.3842 14.3912 14.5076 14.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473 0.3211 ( 4775 PWs) bands (ev): -43.5033 -43.5033 -43.2150 -43.2150 -20.2582 -20.2575 -20.0262 -20.0251 -19.6353 -19.6330 -19.5735 -19.5733 -19.3680 -19.3680 -19.3230 -19.3227 4.5087 4.5103 4.9162 4.9169 7.6553 7.6562 9.7868 9.7896 11.7906 11.7913 11.9803 11.9921 12.4713 12.4787 12.9251 12.9314 13.2886 13.2937 13.8456 13.8597 14.0236 14.0394 14.1423 14.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4153 0.3089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473-1.0161 ( 4771 PWs) bands (ev): -43.5036 -43.5036 -43.2145 -43.2145 -20.2662 -20.2647 -20.0295 -20.0282 -19.6494 -19.6455 -19.5703 -19.5699 -19.3531 -19.3521 -19.3222 -19.3219 4.5727 4.5738 5.2546 5.2578 7.5585 7.5598 9.1369 9.1397 11.5407 11.5525 12.1388 12.1411 12.5037 12.5100 12.8571 12.8636 13.1436 13.1502 13.9702 13.9755 14.1083 14.1134 14.3091 14.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473-0.8251 ( 4777 PWs) bands (ev): -43.5028 -43.5028 -43.2136 -43.2136 -20.2692 -20.2653 -20.0337 -20.0309 -19.6569 -19.6465 -19.5744 -19.5731 -19.3656 -19.3617 -19.3232 -19.3225 4.6803 4.6817 5.7081 5.7199 8.0272 8.0281 8.8102 8.8166 10.2220 10.2362 12.2146 12.2199 12.5517 12.5583 12.7356 12.7460 13.2851 13.2949 13.5292 13.5343 13.9889 13.9953 14.6832 14.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4473-0.6340 ( 4766 PWs) bands (ev): -43.5014 -43.5014 -43.2128 -43.2128 -20.2657 -20.2620 -20.0382 -20.0346 -19.6484 -19.6371 -19.5840 -19.5820 -19.3942 -19.3897 -19.3245 -19.3235 5.0439 5.0457 5.6713 5.6870 8.4839 8.4884 8.8319 8.8438 10.0068 10.0158 11.6711 11.6748 12.3194 12.3286 12.5727 12.5818 12.7601 12.7696 13.8097 13.8184 14.2748 14.2797 14.9049 14.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4473-0.4430 ( 4768 PWs) bands (ev): -43.5007 -43.5007 -43.2121 -43.2121 -20.2660 -20.2648 -20.0459 -20.0430 -19.6328 -19.6290 -19.5959 -19.5929 -19.4034 -19.4019 -19.3205 -19.3196 5.0969 5.1071 5.6324 5.6336 8.2412 8.2471 9.2964 9.3070 10.4206 10.4258 11.1282 11.1345 12.1855 12.1887 12.4715 12.4840 12.7272 12.7380 14.3104 14.3220 14.5196 14.5319 15.0468 15.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3042-0.1092 ( 4753 PWs) bands (ev): -43.5023 -43.5023 -43.2129 -43.2129 -20.2647 -20.2634 -20.0314 -20.0303 -19.6323 -19.6292 -19.5874 -19.5861 -19.3912 -19.3904 -19.3138 -19.3137 3.5431 3.5436 6.2473 6.2488 9.0539 9.0597 9.6949 9.6991 9.9599 9.9638 11.8824 11.8843 12.3477 12.3522 12.5521 12.5547 12.7815 12.7934 14.0623 14.0652 15.0862 15.0884 15.5313 15.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3042 0.0818 ( 4757 PWs) bands (ev): -43.5030 -43.5030 -43.2145 -43.2145 -20.2557 -20.2551 -20.0232 -20.0208 -19.6250 -19.6227 -19.5808 -19.5801 -19.3888 -19.3868 -19.3191 -19.3186 3.4713 3.4726 5.7515 5.7524 8.5415 8.5449 10.3398 10.3420 10.5737 10.5769 12.1144 12.1158 12.5019 12.5078 12.8853 12.8872 13.1667 13.1736 13.2828 13.2870 14.6518 14.6549 14.7883 14.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9296 0.9199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3042 0.2729 ( 4766 PWs) bands (ev): -43.5032 -43.5032 -43.2154 -43.2154 -20.2516 -20.2514 -20.0205 -20.0197 -19.6235 -19.6225 -19.5754 -19.5752 -19.3840 -19.3836 -19.3225 -19.3223 3.8517 3.8523 5.2499 5.2502 7.8940 7.8943 10.4807 10.4828 11.3791 11.3800 12.2490 12.2618 12.3916 12.4009 13.0709 13.0733 13.3901 13.3952 13.7206 13.7295 13.8336 13.8440 14.1799 14.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3042 0.4639 ( 4783 PWs) bands (ev): -43.5032 -43.5032 -43.2149 -43.2149 -20.2591 -20.2580 -20.0284 -20.0266 -19.6359 -19.6322 -19.5754 -19.5752 -19.3691 -19.3690 -19.3221 -19.3216 4.5856 4.5884 4.9642 4.9646 7.6175 7.6182 9.6967 9.6998 11.7299 11.7311 11.8096 11.8226 12.6218 12.6292 12.9127 12.9175 13.2524 13.2569 13.8401 13.8464 14.0604 14.0684 14.1311 14.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6390 0.5529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3042-0.8733 ( 4774 PWs) bands (ev): -43.5024 -43.5024 -43.2137 -43.2137 -20.2668 -20.2635 -20.0362 -20.0331 -19.6487 -19.6392 -19.5795 -19.5786 -19.3721 -19.3693 -19.3219 -19.3211 4.9020 4.9029 5.4390 5.4498 7.9265 7.9297 8.8609 8.8630 10.6477 10.6610 11.8414 11.8447 12.5935 12.5979 12.7477 12.7565 13.2662 13.2721 13.6668 13.6753 13.9462 13.9560 14.6274 14.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3042-0.6823 ( 4764 PWs) bands (ev): -43.5012 -43.5012 -43.2127 -43.2126 -20.2652 -20.2615 -20.0383 -20.0345 -19.6485 -19.6369 -19.5844 -19.5822 -19.3989 -19.3941 -19.3244 -19.3234 5.1650 5.1662 5.5942 5.6104 8.4461 8.4518 9.1095 9.1218 9.7476 9.7558 11.7425 11.7482 12.2163 12.2255 12.5606 12.5661 12.7158 12.7239 13.8391 13.8499 14.2998 14.3057 14.9425 14.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3042-0.4913 ( 4768 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2624 -20.2612 -20.0384 -20.0349 -19.6360 -19.6304 -19.5909 -19.5884 -19.4161 -19.4141 -19.3239 -19.3227 4.8687 4.8789 5.6878 5.6888 8.7630 8.7685 9.5548 9.5649 10.5115 10.5211 10.6061 10.6128 12.1666 12.1747 12.5470 12.5566 12.6639 12.6759 14.2411 14.2492 14.5574 14.5619 15.0730 15.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3042-0.3002 ( 4775 PWs) bands (ev): -43.5013 -43.5013 -43.2120 -43.2120 -20.2658 -20.2645 -20.0372 -20.0357 -19.6322 -19.6299 -19.5934 -19.5907 -19.4054 -19.4047 -19.3176 -19.3168 4.0530 4.0571 6.2262 6.2276 8.9427 8.9448 9.6408 9.6463 9.8757 9.8884 11.5332 11.5388 12.2848 12.2884 12.5551 12.5681 12.6070 12.6237 14.5190 14.5262 14.8422 14.8480 15.1927 15.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1611 0.0336 ( 4755 PWs) bands (ev): -43.5037 -43.5037 -43.2142 -43.2142 -20.2578 -20.2567 -20.0120 -20.0106 -19.6305 -19.6276 -19.5778 -19.5770 -19.3831 -19.3824 -19.3214 -19.3211 2.9936 2.9944 6.0540 6.0564 9.0672 9.0733 10.1873 10.1912 10.9646 10.9667 11.7687 11.7707 12.2346 12.2468 12.7640 12.7794 13.1229 13.1313 13.6082 13.6132 14.6501 14.6551 15.2125 15.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611 0.2246 ( 4756 PWs) bands (ev): -43.5036 -43.5036 -43.2153 -43.2153 -20.2497 -20.2496 -20.0114 -20.0110 -19.6212 -19.6209 -19.5729 -19.5728 -19.3890 -19.3887 -19.3254 -19.3253 3.2974 3.2978 5.4184 5.4187 8.6566 8.6577 11.0570 11.0579 11.1618 11.1642 12.0794 12.0848 12.1951 12.2009 12.8150 12.8167 13.3290 13.3347 13.5185 13.5344 14.0745 14.0783 14.2701 14.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611 0.4156 ( 4763 PWs) bands (ev): -43.5030 -43.5030 -43.2151 -43.2151 -20.2531 -20.2525 -20.0233 -20.0213 -19.6241 -19.6214 -19.5773 -19.5766 -19.3845 -19.3832 -19.3254 -19.3249 4.0258 4.0279 5.0253 5.0266 8.3739 8.3761 10.2708 10.2748 11.2298 11.2325 12.0224 12.0334 12.2384 12.2403 12.8697 12.8744 13.3899 13.4032 13.6175 13.6283 14.1331 14.1486 14.2464 14.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611 0.6067 ( 4774 PWs) bands (ev): -43.5021 -43.5021 -43.2138 -43.2138 -20.2630 -20.2609 -20.0368 -20.0336 -19.6347 -19.6279 -19.5853 -19.5846 -19.3790 -19.3785 -19.3236 -19.3228 4.7138 4.7172 5.2449 5.2500 8.3250 8.3296 9.1223 9.1248 11.1238 11.1267 11.3073 11.3155 12.3457 12.3501 12.5760 12.5850 13.4472 13.4543 13.7985 13.8160 14.1810 14.2010 14.6015 14.6087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611-0.7306 ( 4764 PWs) bands (ev): -43.5011 -43.5011 -43.2126 -43.2126 -20.2652 -20.2624 -20.0407 -20.0375 -19.6398 -19.6311 -19.5888 -19.5871 -19.3977 -19.3946 -19.3253 -19.3244 5.0050 5.0081 5.6494 5.6623 8.4132 8.4230 8.9843 8.9913 10.6701 10.6772 10.9889 10.9937 12.2031 12.2084 12.4600 12.4711 12.9197 12.9286 13.8449 13.8534 14.4442 14.4530 14.9473 14.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5126 0.3548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611-0.5396 ( 4768 PWs) bands (ev): -43.5007 -43.5007 -43.2120 -43.2120 -20.2608 -20.2601 -20.0353 -20.0323 -19.6346 -19.6303 -19.5881 -19.5861 -19.4194 -19.4181 -19.3280 -19.3269 4.7680 4.7768 5.6408 5.6434 9.0741 9.0786 9.9258 9.9335 10.4141 10.4250 10.5266 10.5342 11.8512 11.8613 12.2905 12.2986 12.8395 12.8511 14.0288 14.0333 14.6361 14.6384 15.1222 15.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611-0.3485 ( 4753 PWs) bands (ev): -43.5015 -43.5015 -43.2120 -43.2120 -20.2628 -20.2606 -20.0270 -20.0251 -19.6341 -19.6306 -19.5883 -19.5868 -19.4130 -19.4102 -19.3254 -19.3243 3.8257 3.8301 6.3109 6.3150 9.3661 9.3769 9.6304 9.6363 10.3477 10.3501 11.3101 11.3211 11.8609 11.8713 12.2051 12.2118 13.0246 13.0333 14.3831 14.3951 14.6876 14.6954 15.1677 15.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1611-0.1575 ( 4752 PWs) bands (ev): -43.5029 -43.5029 -43.2127 -43.2127 -20.2648 -20.2623 -20.0187 -20.0182 -19.6373 -19.6319 -19.5845 -19.5833 -19.3908 -19.3891 -19.3196 -19.3190 3.1805 3.1821 6.5808 6.5855 9.2378 9.2478 9.5026 9.5073 10.5166 10.5193 11.6629 11.6649 12.0692 12.0830 12.5540 12.5608 12.9088 12.9249 14.2628 14.2719 14.9243 14.9322 15.7301 15.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7009 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0271-0.2645 ( 4744 PWs) bands (ev): -43.5034 -43.5034 -43.2155 -43.2155 -20.2474 -20.2474 -20.0121 -20.0121 -19.6191 -19.6191 -19.5685 -19.5685 -19.3898 -19.3898 -19.3347 -19.3347 3.8710 3.8710 4.5569 4.5569 9.5114 9.5114 10.8199 10.8199 11.5074 11.5074 11.7202 11.7202 11.8587 11.8587 12.6687 12.6687 13.3984 13.3984 13.5168 13.5168 13.7470 13.7470 14.1122 14.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0271-0.0734 ( 4747 PWs) bands (ev): -43.5032 -43.5032 -43.2148 -43.2148 -20.2537 -20.2528 -20.0182 -20.0162 -19.6256 -19.6225 -19.5742 -19.5732 -19.3833 -19.3822 -19.3327 -19.3323 3.7256 3.7273 5.0732 5.0755 9.4427 9.4489 10.4990 10.5012 10.7834 10.7892 11.3213 11.3242 12.1354 12.1407 12.8749 12.8798 13.2665 13.2814 13.6404 13.6555 14.1016 14.1176 14.6124 14.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9659 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0271 0.1176 ( 4747 PWs) bands (ev): -43.5024 -43.5024 -43.2133 -43.2133 -20.2628 -20.2603 -20.0270 -20.0250 -19.6352 -19.6286 -19.5815 -19.5803 -19.3847 -19.3835 -19.3297 -19.3292 3.8083 3.8107 5.9029 5.9110 8.9874 8.9957 9.9090 9.9136 10.5307 10.5361 10.9780 10.9796 12.0213 12.0265 12.5713 12.5805 13.1394 13.1535 14.0123 14.0236 14.5600 14.5729 15.1421 15.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0271 0.3086 ( 4756 PWs) bands (ev): -43.5012 -43.5012 -43.2124 -43.2123 -20.2626 -20.2600 -20.0310 -20.0300 -19.6367 -19.6300 -19.5833 -19.5827 -19.4064 -19.4033 -19.3333 -19.3330 4.2769 4.2807 5.9700 5.9806 9.0879 9.0945 9.9206 9.9315 10.4312 10.4342 10.9384 10.9410 11.5075 11.5118 12.0582 12.0680 13.2291 13.2362 13.6029 13.6099 14.7390 14.7488 15.1255 15.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0271-1.0286 ( 4746 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2587 -20.2587 -20.0311 -20.0311 -19.6316 -19.6316 -19.5818 -19.5818 -19.4208 -19.4208 -19.3361 -19.3361 4.8622 4.8622 5.3759 5.3759 9.7013 9.7013 10.1506 10.1506 10.6002 10.6002 10.8457 10.8457 11.2063 11.2063 11.2889 11.2889 13.3119 13.3119 13.3934 13.3934 14.7171 14.7171 15.1747 15.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702-0.1217 ( 4756 PWs) bands (ev): -43.5029 -43.5029 -43.2149 -43.2149 -20.2525 -20.2519 -20.0221 -20.0197 -19.6214 -19.6187 -19.5773 -19.5761 -19.3885 -19.3865 -19.3304 -19.3299 3.9254 3.9277 4.9222 4.9240 9.2941 9.2994 10.5384 10.5423 10.6908 10.6958 11.3967 11.4006 12.1742 12.1782 12.8141 12.8176 13.3699 13.3859 13.6385 13.6586 14.1419 14.1619 14.4466 14.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1702 0.0693 ( 4749 PWs) bands (ev): -43.5021 -43.5021 -43.2134 -43.2134 -20.2619 -20.2607 -20.0337 -20.0314 -19.6266 -19.6227 -19.5871 -19.5855 -19.3879 -19.3866 -19.3249 -19.3245 3.9340 3.9365 5.6855 5.6906 9.2682 9.2763 9.6550 9.6618 10.1672 10.1710 11.3433 11.3455 12.1593 12.1642 12.6533 12.6570 13.0038 13.0210 14.0621 14.0741 14.6098 14.6254 15.1810 15.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1702 0.2604 ( 4754 PWs) bands (ev): -43.5011 -43.5011 -43.2123 -43.2122 -20.2654 -20.2639 -20.0393 -20.0385 -19.6297 -19.6257 -19.5919 -19.5899 -19.3993 -19.3986 -19.3258 -19.3253 4.3118 4.3158 6.0023 6.0097 8.9282 8.9328 9.2968 9.3044 10.2438 10.2519 11.3688 11.3719 12.0663 12.0721 12.3359 12.3425 12.8307 12.8419 14.0716 14.0796 14.6996 14.7100 15.1761 15.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1702 0.4514 ( 4764 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2613 -20.2607 -20.0366 -20.0351 -19.6314 -19.6291 -19.5875 -19.5861 -19.4146 -19.4136 -19.3319 -19.3313 4.9125 4.9178 5.4640 5.4663 9.1656 9.1720 9.7450 9.7569 10.2975 10.3034 11.0626 11.0671 11.6019 11.6061 12.0018 12.0107 13.0195 13.0271 13.6288 13.6327 14.6837 14.6877 15.1357 15.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1702-0.8858 ( 4762 PWs) bands (ev): -43.5013 -43.5013 -43.2125 -43.2125 -20.2627 -20.2593 -20.0309 -20.0288 -19.6437 -19.6342 -19.5803 -19.5789 -19.4056 -19.4010 -19.3334 -19.3329 4.4784 4.4816 5.8818 5.8952 9.2797 9.2854 9.5677 9.5810 10.0187 10.0265 11.1309 11.1363 11.6409 11.6498 12.1159 12.1272 13.2044 13.2139 13.5099 13.5136 14.7035 14.7125 15.0446 15.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702-0.6948 ( 4778 PWs) bands (ev): -43.5026 -43.5026 -43.2133 -43.2133 -20.2656 -20.2620 -20.0262 -20.0241 -19.6481 -19.6386 -19.5756 -19.5748 -19.3778 -19.3742 -19.3304 -19.3299 3.9588 3.9612 6.0642 6.0764 8.8167 8.8264 9.2870 9.2903 10.3596 10.3681 11.4651 11.4688 12.0142 12.0181 12.5475 12.5578 13.3408 13.3538 13.7748 13.7824 14.5864 14.5967 14.9287 14.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702-0.5038 ( 4775 PWs) bands (ev): -43.5035 -43.5035 -43.2145 -43.2145 -20.2601 -20.2586 -20.0202 -20.0186 -19.6387 -19.6343 -19.5714 -19.5708 -19.3677 -19.3671 -19.3305 -19.3300 3.7965 3.7982 5.3852 5.3888 8.7054 8.7099 9.7561 9.7608 11.1427 11.1494 11.7958 11.7993 12.1662 12.1712 12.8373 12.8500 13.2263 13.2388 13.8601 13.8744 14.2357 14.2508 14.7398 14.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1702-0.3127 ( 4767 PWs) bands (ev): -43.5034 -43.5034 -43.2153 -43.2153 -20.2512 -20.2510 -20.0157 -20.0153 -19.6249 -19.6244 -19.5700 -19.5697 -19.3810 -19.3808 -19.3321 -19.3320 3.9564 3.9572 4.7157 4.7162 8.9156 8.9172 10.4372 10.4419 11.5823 11.5849 11.9327 11.9360 12.0264 12.0308 12.8410 12.8480 13.3027 13.3130 13.4641 13.4702 13.9122 13.9233 14.3583 14.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132 0.0211 ( 4762 PWs) bands (ev): -43.5017 -43.5017 -43.2133 -43.2133 -20.2635 -20.2628 -20.0424 -20.0395 -19.6258 -19.6231 -19.5908 -19.5900 -19.3861 -19.3841 -19.3194 -19.3190 4.3195 4.3230 5.5404 5.5435 8.7020 8.7059 9.5500 9.5536 10.0974 10.1043 11.8324 11.8387 12.0336 12.0391 12.5048 12.5094 13.2975 13.3044 13.9552 13.9661 14.6169 14.6293 15.0248 15.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3132 0.2121 ( 4756 PWs) bands (ev): -43.5010 -43.5010 -43.2122 -43.2122 -20.2696 -20.2689 -20.0506 -20.0498 -19.6292 -19.6271 -19.5962 -19.5943 -19.3903 -19.3895 -19.3159 -19.3156 4.5801 4.5833 5.9441 5.9485 8.3143 8.3187 9.2190 9.2225 10.0944 10.1098 11.6880 11.6932 12.0488 12.0527 12.4056 12.4144 12.9713 12.9783 14.3639 14.3743 14.8013 14.8125 15.1330 15.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132 0.4031 ( 4769 PWs) bands (ev): -43.5006 -43.5006 -43.2121 -43.2121 -20.2667 -20.2659 -20.0477 -20.0455 -19.6294 -19.6274 -19.5968 -19.5941 -19.4002 -19.3992 -19.3218 -19.3211 5.0668 5.0748 5.6350 5.6376 8.2130 8.2197 9.4266 9.4351 10.1635 10.1746 11.3569 11.3605 12.0709 12.0730 12.4775 12.4935 12.8148 12.8250 14.1101 14.1198 14.5935 14.6044 15.0572 15.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132 0.5942 ( 4766 PWs) bands (ev): -43.5013 -43.5013 -43.2127 -43.2127 -20.2648 -20.2615 -20.0376 -20.0344 -19.6436 -19.6338 -19.5851 -19.5834 -19.3971 -19.3933 -19.3271 -19.3263 4.8438 4.8467 5.7454 5.7597 8.6377 8.6474 8.9577 8.9650 10.3717 10.3793 11.2089 11.2139 12.1580 12.1652 12.4502 12.4607 12.9569 12.9663 13.7229 13.7299 14.4792 14.4863 14.9300 14.9333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0641 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132-0.7431 ( 4784 PWs) bands (ev): -43.5027 -43.5027 -43.2134 -43.2134 -20.2682 -20.2641 -20.0305 -20.0279 -19.6557 -19.6450 -19.5740 -19.5727 -19.3704 -19.3661 -19.3267 -19.3261 4.3373 4.3393 5.9596 5.9729 8.4753 8.4771 8.8800 8.8909 10.0686 10.0816 12.0360 12.0423 12.3438 12.3503 12.5640 12.5751 13.3231 13.3379 13.5213 13.5249 14.4420 14.4499 14.7184 14.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3132-0.5521 ( 4782 PWs) bands (ev): -43.5037 -43.5037 -43.2142 -43.2142 -20.2676 -20.2656 -20.0263 -20.0249 -19.6523 -19.6473 -19.5687 -19.5682 -19.3519 -19.3503 -19.3252 -19.3249 4.1185 4.1201 5.6427 5.6476 8.0114 8.0141 8.9967 9.0023 11.2518 11.2621 12.1178 12.1213 12.3674 12.3748 12.7922 12.8034 13.1409 13.1521 14.0261 14.0386 14.3928 14.4066 14.5244 14.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132-0.3610 ( 4786 PWs) bands (ev): -43.5036 -43.5036 -43.2149 -43.2149 -20.2599 -20.2594 -20.0235 -20.0228 -19.6392 -19.6375 -19.5704 -19.5701 -19.3624 -19.3622 -19.3262 -19.3260 4.2250 4.2262 5.0784 5.0798 7.9980 8.0000 9.6417 9.6461 11.8011 11.8061 12.0378 12.0427 12.2515 12.2572 12.8649 12.8769 13.1634 13.1701 13.8509 13.8648 14.1642 14.1808 14.4082 14.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3132-0.1700 ( 4765 PWs) bands (ev): -43.5027 -43.5027 -43.2146 -43.2146 -20.2569 -20.2558 -20.0291 -20.0263 -19.6275 -19.6234 -19.5807 -19.5800 -19.3811 -19.3800 -19.3254 -19.3247 4.3500 4.3536 4.9703 4.9718 8.4423 8.4455 9.8191 9.8226 11.1325 11.1357 11.7322 11.7419 12.2521 12.2542 12.7451 12.7512 13.4962 13.5108 13.6928 13.7020 14.1934 14.2102 14.3760 14.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563 0.1638 ( 4759 PWs) bands (ev): -43.5008 -43.5008 -43.2121 -43.2121 -20.2723 -20.2719 -20.0579 -20.0566 -19.6312 -19.6304 -19.5970 -19.5966 -19.3848 -19.3841 -19.3105 -19.3103 4.9725 4.9750 5.8472 5.8486 7.6534 7.6558 9.5689 9.5788 9.9151 9.9319 11.7912 11.7959 12.0100 12.0129 12.1581 12.1638 13.1517 13.1541 14.3453 14.3482 14.9865 14.9914 15.0419 15.0520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563 0.3548 ( 4771 PWs) bands (ev): -43.5007 -43.5007 -43.2121 -43.2121 -20.2713 -20.2707 -20.0567 -20.0548 -19.6302 -19.6295 -19.5995 -19.5969 -19.3878 -19.3876 -19.3129 -19.3125 5.1857 5.1926 5.7533 5.7545 7.5794 7.5844 9.4736 9.4799 10.0439 10.0539 11.6805 11.6839 12.0687 12.0727 12.2005 12.2090 13.0704 13.0730 14.3579 14.3627 14.8353 14.8390 14.9987 15.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563 0.5459 ( 4778 PWs) bands (ev): -43.5013 -43.5013 -43.2129 -43.2129 -20.2665 -20.2641 -20.0448 -20.0413 -19.6368 -19.6294 -19.5923 -19.5907 -19.3875 -19.3858 -19.3201 -19.3192 5.2103 5.2136 5.4353 5.4452 8.1087 8.1169 8.7261 8.7296 11.0119 11.0141 11.0973 11.1052 12.3848 12.3903 12.4201 12.4289 13.0710 13.0729 14.0305 14.0440 14.2526 14.2667 14.8625 14.8679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563 0.7369 ( 4774 PWs) bands (ev): -43.5027 -43.5026 -43.2137 -43.2137 -20.2679 -20.2643 -20.0346 -20.0317 -19.6527 -19.6430 -19.5765 -19.5754 -19.3675 -19.3643 -19.3224 -19.3216 4.7826 4.7838 5.5422 5.5528 7.9073 7.9097 8.8734 8.8763 10.5067 10.5207 12.0241 12.0280 12.6021 12.6065 12.7647 12.7743 13.3041 13.3115 13.6091 13.6173 13.9330 13.9424 14.6240 14.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563-0.6003 ( 4774 PWs) bands (ev): -43.5038 -43.5038 -43.2141 -43.2141 -20.2712 -20.2694 -20.0310 -20.0298 -19.6580 -19.6535 -19.5677 -19.5672 -19.3438 -19.3423 -19.3210 -19.3207 4.5507 4.5516 5.5182 5.5224 7.6638 7.6643 8.6057 8.6088 11.3215 11.3324 12.3531 12.3556 12.4795 12.4859 12.8347 12.8399 13.1030 13.1097 13.9735 13.9785 14.0165 14.0196 14.5397 14.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4563-0.4093 ( 4770 PWs) bands (ev): -43.5038 -43.5038 -43.2144 -43.2144 -20.2682 -20.2670 -20.0300 -20.0291 -19.6528 -19.6496 -19.5687 -19.5684 -19.3476 -19.3467 -19.3214 -19.3212 4.5918 4.5927 5.3281 5.3309 7.5089 7.5098 8.9410 8.9432 11.5925 11.6029 12.2408 12.2428 12.4495 12.4560 12.8607 12.8654 13.1045 13.1098 13.9836 13.9859 14.0853 14.0893 14.3838 14.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9878 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4563-0.2183 ( 4787 PWs) bands (ev): -43.5026 -43.5026 -43.2142 -43.2142 -20.2634 -20.2611 -20.0344 -20.0314 -19.6409 -19.6338 -19.5801 -19.5796 -19.3713 -19.3702 -19.3217 -19.3210 4.8566 4.8593 5.1082 5.1128 7.8359 7.8383 9.1946 9.1966 11.2291 11.2425 11.6383 11.6412 12.6184 12.6242 12.7392 12.7457 13.4261 13.4340 13.5958 13.5994 14.0958 14.1043 14.4425 14.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4563-0.0272 ( 4774 PWs) bands (ev): -43.5015 -43.5015 -43.2131 -43.2131 -20.2658 -20.2646 -20.0470 -20.0436 -19.6294 -19.6255 -19.5942 -19.5931 -19.3836 -19.3829 -19.3172 -19.3165 4.8767 4.8834 5.4415 5.4425 8.1539 8.1574 9.0260 9.0271 10.6074 10.6104 11.6789 11.6846 12.2533 12.2579 12.3805 12.3857 13.3062 13.3089 13.8464 13.8523 14.5543 14.5607 14.8801 14.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9204 ev ! total energy = -253.63124328 Ry Harris-Foulkes estimate = -253.63124329 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.22470483 Ry hartree contribution = 56.87052156 Ry xc contribution = -41.42464312 Ry ewald contribution = -180.85228796 Ry smearing contrib. (-TS) = -0.00012894 Ry convergence has been achieved in 11 iterations Writing output data file TiSi.save init_run : 14.73s CPU 7.69s WALL ( 1 calls) electrons : 730.74s CPU 382.28s WALL ( 1 calls) Called by init_run: wfcinit : 13.90s CPU 7.24s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 642.04s CPU 336.03s WALL ( 12 calls) sum_band : 86.19s CPU 44.88s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.09s CPU 0.05s WALL ( 12 calls) newd : 2.46s CPU 1.31s WALL ( 12 calls) mix_rho : 0.06s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.21s CPU 0.70s WALL ( 4250 calls) cegterg : 620.68s CPU 325.12s WALL ( 2040 calls) Called by sum_band: sum_band:bec : 14.42s CPU 7.26s WALL ( 2040 calls) addusdens : 0.40s CPU 0.26s WALL ( 12 calls) Called by *egterg: h_psi : 426.46s CPU 223.95s WALL ( 11158 calls) s_psi : 14.22s CPU 7.36s WALL ( 11158 calls) g_psi : 0.54s CPU 0.29s WALL ( 8948 calls) cdiaghg : 147.98s CPU 77.12s WALL ( 10818 calls) cegterg:over : 15.16s CPU 7.88s WALL ( 8948 calls) cegterg:upda : 13.94s CPU 7.35s WALL ( 8948 calls) cegterg:last : 4.69s CPU 2.41s WALL ( 2259 calls) cdiaghg:chol : 8.22s CPU 4.23s WALL ( 10818 calls) cdiaghg:inve : 4.12s CPU 2.10s WALL ( 10818 calls) cdiaghg:para : 7.84s CPU 4.13s WALL ( 21636 calls) Called by h_psi: h_psi:vloc : 380.54s CPU 200.15s WALL ( 11158 calls) h_psi:vnl : 45.26s CPU 23.46s WALL ( 11158 calls) add_vuspsi : 27.11s CPU 14.05s WALL ( 11158 calls) General routines calbec : 23.21s CPU 12.00s WALL ( 13198 calls) fft : 0.22s CPU 0.09s WALL ( 230 calls) fftw : 423.66s CPU 222.72s WALL ( 1183356 calls) Parallel routines fft_scatter : 210.88s CPU 110.58s WALL ( 1183586 calls) PWSCF : 12m33.10s CPU 6m41.63s WALL This run was terminated on: 10:26:56 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=