Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba2H3Br.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 26 7 1557 1149 175 Max 34 27 8 1565 1167 186 Sum 1189 967 283 56183 41735 6485 bravais-lattice index = 14 lattice parameter (alat) = 8.4078 a.u. unit-cell volume = 872.8482 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.407769 celldm(2)= 1.000000 celldm(3)= 1.695766 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.695766 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.589704 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 298 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033557 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033557 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033557 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033557 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033557 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033557 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033557 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033557 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033557 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033557 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033557 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033557 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033557 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033557 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033557 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033557 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033557 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033557 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033557 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033557 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033557 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033557 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033557 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033557 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033557 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033557 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033557 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033557 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033557 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033557 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033557 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033557 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033557 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033557 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033557 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033557 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033557 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033557 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033557 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033557 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033557 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033557 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033557 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033557 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033557 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033557 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033557 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033557 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033557 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033557 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033557 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033557 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033557 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033557 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033557 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033557 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033557 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033557 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033557 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033557 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033557 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033557 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033557 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033557 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033557 k( 69) = ( 0.3263889 0.5653221 -0.0000000), wk = 0.0033557 k( 70) = ( 0.3194444 0.5532940 -0.0000000), wk = 0.0033557 k( 71) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0033557 k( 72) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0033557 k( 73) = ( 0.2986111 0.5172096 -0.0000000), wk = 0.0033557 k( 74) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0033557 k( 75) = ( 0.2847222 0.4931534 -0.0000000), wk = 0.0033557 k( 76) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0033557 k( 77) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0033557 k( 78) = ( 0.2638889 0.4570690 -0.0000000), wk = 0.0033557 k( 79) = ( 0.2569444 0.4450408 -0.0000000), wk = 0.0033557 k( 80) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0033557 k( 81) = ( 0.2430556 0.4209846 -0.0000000), wk = 0.0033557 k( 82) = ( 0.2361111 0.4089564 -0.0000000), wk = 0.0033557 k( 83) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0033557 k( 84) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0033557 k( 85) = ( 0.2152778 0.3728721 -0.0000000), wk = 0.0033557 k( 86) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0033557 k( 87) = ( 0.2013889 0.3488158 -0.0000000), wk = 0.0033557 k( 88) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0033557 k( 89) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0033557 k( 90) = ( 0.1805556 0.3127314 -0.0000000), wk = 0.0033557 k( 91) = ( 0.1736111 0.3007033 -0.0000000), wk = 0.0033557 k( 92) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0033557 k( 93) = ( 0.1597222 0.2766470 -0.0000000), wk = 0.0033557 k( 94) = ( 0.1527778 0.2646189 -0.0000000), wk = 0.0033557 k( 95) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0033557 k( 96) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0033557 k( 97) = ( 0.1319444 0.2285345 -0.0000000), wk = 0.0033557 k( 98) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0033557 k( 99) = ( 0.1180556 0.2044782 -0.0000000), wk = 0.0033557 k( 100) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0033557 k( 101) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0033557 k( 102) = ( 0.0972222 0.1683938 -0.0000000), wk = 0.0033557 k( 103) = ( 0.0902778 0.1563657 -0.0000000), wk = 0.0033557 k( 104) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0033557 k( 105) = ( 0.0763889 0.1323094 -0.0000000), wk = 0.0033557 k( 106) = ( 0.0694444 0.1202813 -0.0000000), wk = 0.0033557 k( 107) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0033557 k( 108) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0033557 k( 109) = ( 0.0486111 0.0841969 -0.0000000), wk = 0.0033557 k( 110) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0033557 k( 111) = ( 0.0347222 0.0601406 -0.0000000), wk = 0.0033557 k( 112) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0033557 k( 113) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0033557 k( 114) = ( 0.0138889 0.0240563 -0.0000000), wk = 0.0033557 k( 115) = ( 0.0069444 0.0120281 -0.0000000), wk = 0.0033557 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 118) = ( 0.0000000 0.0000000 0.0140406), wk = 0.0033557 k( 119) = ( 0.0000000 0.0000000 0.0280812), wk = 0.0033557 k( 120) = ( 0.0000000 0.0000000 0.0421217), wk = 0.0033557 k( 121) = ( 0.0000000 0.0000000 0.0561623), wk = 0.0033557 k( 122) = ( 0.0000000 0.0000000 0.0702029), wk = 0.0033557 k( 123) = ( 0.0000000 0.0000000 0.0842435), wk = 0.0033557 k( 124) = ( 0.0000000 0.0000000 0.0982840), wk = 0.0033557 k( 125) = ( 0.0000000 0.0000000 0.1123246), wk = 0.0033557 k( 126) = ( 0.0000000 0.0000000 0.1263652), wk = 0.0033557 k( 127) = ( 0.0000000 0.0000000 0.1404058), wk = 0.0033557 k( 128) = ( 0.0000000 0.0000000 0.1544463), wk = 0.0033557 k( 129) = ( 0.0000000 0.0000000 0.1684869), wk = 0.0033557 k( 130) = ( 0.0000000 0.0000000 0.1825275), wk = 0.0033557 k( 131) = ( 0.0000000 0.0000000 0.1965681), wk = 0.0033557 k( 132) = ( 0.0000000 0.0000000 0.2106086), wk = 0.0033557 k( 133) = ( 0.0000000 0.0000000 0.2246492), wk = 0.0033557 k( 134) = ( 0.0000000 0.0000000 0.2386898), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.2527304), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.2667709), wk = 0.0033557 k( 137) = ( 0.0000000 0.0000000 0.2808115), wk = 0.0033557 k( 138) = ( 0.0000000 0.0000000 0.2948521), wk = 0.0033557 k( 139) = ( 0.0000000 0.0000000 0.2948521), wk = 0.0033557 k( 140) = ( 0.0121951 0.0070409 0.2948521), wk = 0.0033557 k( 141) = ( 0.0243902 0.0140817 0.2948521), wk = 0.0033557 k( 142) = ( 0.0365854 0.0211226 0.2948521), wk = 0.0033557 k( 143) = ( 0.0487805 0.0281634 0.2948521), wk = 0.0033557 k( 144) = ( 0.0609756 0.0352043 0.2948521), wk = 0.0033557 k( 145) = ( 0.0731707 0.0422451 0.2948521), wk = 0.0033557 k( 146) = ( 0.0853658 0.0492860 0.2948521), wk = 0.0033557 k( 147) = ( 0.0975610 0.0563269 0.2948521), wk = 0.0033557 k( 148) = ( 0.1097561 0.0633677 0.2948521), wk = 0.0033557 k( 149) = ( 0.1219512 0.0704086 0.2948521), wk = 0.0033557 k( 150) = ( 0.1341463 0.0774494 0.2948521), wk = 0.0033557 k( 151) = ( 0.1463415 0.0844903 0.2948521), wk = 0.0033557 k( 152) = ( 0.1585366 0.0915311 0.2948521), wk = 0.0033557 k( 153) = ( 0.1707317 0.0985720 0.2948521), wk = 0.0033557 k( 154) = ( 0.1829268 0.1056129 0.2948521), wk = 0.0033557 k( 155) = ( 0.1951219 0.1126537 0.2948521), wk = 0.0033557 k( 156) = ( 0.2073171 0.1196946 0.2948521), wk = 0.0033557 k( 157) = ( 0.2195122 0.1267354 0.2948521), wk = 0.0033557 k( 158) = ( 0.2317073 0.1337763 0.2948521), wk = 0.0033557 k( 159) = ( 0.2439024 0.1408171 0.2948521), wk = 0.0033557 k( 160) = ( 0.2560976 0.1478580 0.2948521), wk = 0.0033557 k( 161) = ( 0.2682927 0.1548989 0.2948521), wk = 0.0033557 k( 162) = ( 0.2804878 0.1619397 0.2948521), wk = 0.0033557 k( 163) = ( 0.2926829 0.1689806 0.2948521), wk = 0.0033557 k( 164) = ( 0.3048781 0.1760214 0.2948521), wk = 0.0033557 k( 165) = ( 0.3170732 0.1830623 0.2948521), wk = 0.0033557 k( 166) = ( 0.3292683 0.1901031 0.2948521), wk = 0.0033557 k( 167) = ( 0.3414634 0.1971440 0.2948521), wk = 0.0033557 k( 168) = ( 0.3536585 0.2041849 0.2948521), wk = 0.0033557 k( 169) = ( 0.3658537 0.2112257 0.2948521), wk = 0.0033557 k( 170) = ( 0.3780488 0.2182666 0.2948521), wk = 0.0033557 k( 171) = ( 0.3902439 0.2253074 0.2948521), wk = 0.0033557 k( 172) = ( 0.4024390 0.2323483 0.2948521), wk = 0.0033557 k( 173) = ( 0.4146341 0.2393891 0.2948521), wk = 0.0033557 k( 174) = ( 0.4268293 0.2464300 0.2948521), wk = 0.0033557 k( 175) = ( 0.4390244 0.2534708 0.2948521), wk = 0.0033557 k( 176) = ( 0.4512195 0.2605117 0.2948521), wk = 0.0033557 k( 177) = ( 0.4634146 0.2675526 0.2948521), wk = 0.0033557 k( 178) = ( 0.4756098 0.2745934 0.2948521), wk = 0.0033557 k( 179) = ( 0.4878049 0.2816343 0.2948521), wk = 0.0033557 k( 180) = ( 0.5000000 0.2886751 0.2948521), wk = 0.0033557 k( 181) = ( 0.5000000 0.2886751 0.2948521), wk = 0.0033557 k( 182) = ( 0.4930556 0.3007033 0.2948521), wk = 0.0033557 k( 183) = ( 0.4861111 0.3127314 0.2948521), wk = 0.0033557 k( 184) = ( 0.4791667 0.3247595 0.2948521), wk = 0.0033557 k( 185) = ( 0.4722222 0.3367877 0.2948521), wk = 0.0033557 k( 186) = ( 0.4652778 0.3488158 0.2948521), wk = 0.0033557 k( 187) = ( 0.4583333 0.3608439 0.2948521), wk = 0.0033557 k( 188) = ( 0.4513889 0.3728720 0.2948521), wk = 0.0033557 k( 189) = ( 0.4444444 0.3849002 0.2948521), wk = 0.0033557 k( 190) = ( 0.4375000 0.3969283 0.2948521), wk = 0.0033557 k( 191) = ( 0.4305556 0.4089564 0.2948521), wk = 0.0033557 k( 192) = ( 0.4236111 0.4209846 0.2948521), wk = 0.0033557 k( 193) = ( 0.4166667 0.4330127 0.2948521), wk = 0.0033557 k( 194) = ( 0.4097222 0.4450408 0.2948521), wk = 0.0033557 k( 195) = ( 0.4027778 0.4570690 0.2948521), wk = 0.0033557 k( 196) = ( 0.3958333 0.4690971 0.2948521), wk = 0.0033557 k( 197) = ( 0.3888889 0.4811252 0.2948521), wk = 0.0033557 k( 198) = ( 0.3819444 0.4931534 0.2948521), wk = 0.0033557 k( 199) = ( 0.3750000 0.5051815 0.2948521), wk = 0.0033557 k( 200) = ( 0.3680556 0.5172096 0.2948521), wk = 0.0033557 k( 201) = ( 0.3611111 0.5292377 0.2948521), wk = 0.0033557 k( 202) = ( 0.3541667 0.5412659 0.2948521), wk = 0.0033557 k( 203) = ( 0.3472222 0.5532940 0.2948521), wk = 0.0033557 k( 204) = ( 0.3402778 0.5653221 0.2948521), wk = 0.0033557 k( 205) = ( 0.3333333 0.5773503 0.2948521), wk = 0.0033557 k( 206) = ( 0.3333333 0.5773503 0.2948521), wk = 0.0033557 k( 207) = ( 0.3263889 0.5653221 0.2948521), wk = 0.0033557 k( 208) = ( 0.3194444 0.5532940 0.2948521), wk = 0.0033557 k( 209) = ( 0.3125000 0.5412659 0.2948521), wk = 0.0033557 k( 210) = ( 0.3055556 0.5292378 0.2948521), wk = 0.0033557 k( 211) = ( 0.2986111 0.5172096 0.2948521), wk = 0.0033557 k( 212) = ( 0.2916667 0.5051815 0.2948521), wk = 0.0033557 k( 213) = ( 0.2847222 0.4931534 0.2948521), wk = 0.0033557 k( 214) = ( 0.2777778 0.4811252 0.2948521), wk = 0.0033557 k( 215) = ( 0.2708333 0.4690971 0.2948521), wk = 0.0033557 k( 216) = ( 0.2638889 0.4570690 0.2948521), wk = 0.0033557 k( 217) = ( 0.2569444 0.4450408 0.2948521), wk = 0.0033557 k( 218) = ( 0.2500000 0.4330127 0.2948521), wk = 0.0033557 k( 219) = ( 0.2430556 0.4209846 0.2948521), wk = 0.0033557 k( 220) = ( 0.2361111 0.4089564 0.2948521), wk = 0.0033557 k( 221) = ( 0.2291667 0.3969283 0.2948521), wk = 0.0033557 k( 222) = ( 0.2222222 0.3849002 0.2948521), wk = 0.0033557 k( 223) = ( 0.2152778 0.3728721 0.2948521), wk = 0.0033557 k( 224) = ( 0.2083333 0.3608439 0.2948521), wk = 0.0033557 k( 225) = ( 0.2013889 0.3488158 0.2948521), wk = 0.0033557 k( 226) = ( 0.1944444 0.3367876 0.2948521), wk = 0.0033557 k( 227) = ( 0.1875000 0.3247595 0.2948521), wk = 0.0033557 k( 228) = ( 0.1805556 0.3127314 0.2948521), wk = 0.0033557 k( 229) = ( 0.1736111 0.3007033 0.2948521), wk = 0.0033557 k( 230) = ( 0.1666667 0.2886751 0.2948521), wk = 0.0033557 k( 231) = ( 0.1597222 0.2766470 0.2948521), wk = 0.0033557 k( 232) = ( 0.1527778 0.2646189 0.2948521), wk = 0.0033557 k( 233) = ( 0.1458333 0.2525907 0.2948521), wk = 0.0033557 k( 234) = ( 0.1388889 0.2405626 0.2948521), wk = 0.0033557 k( 235) = ( 0.1319444 0.2285345 0.2948521), wk = 0.0033557 k( 236) = ( 0.1250000 0.2165064 0.2948521), wk = 0.0033557 k( 237) = ( 0.1180556 0.2044782 0.2948521), wk = 0.0033557 k( 238) = ( 0.1111111 0.1924501 0.2948521), wk = 0.0033557 k( 239) = ( 0.1041667 0.1804220 0.2948521), wk = 0.0033557 k( 240) = ( 0.0972222 0.1683938 0.2948521), wk = 0.0033557 k( 241) = ( 0.0902778 0.1563657 0.2948521), wk = 0.0033557 k( 242) = ( 0.0833333 0.1443376 0.2948521), wk = 0.0033557 k( 243) = ( 0.0763889 0.1323094 0.2948521), wk = 0.0033557 k( 244) = ( 0.0694444 0.1202813 0.2948521), wk = 0.0033557 k( 245) = ( 0.0625000 0.1082532 0.2948521), wk = 0.0033557 k( 246) = ( 0.0555556 0.0962251 0.2948521), wk = 0.0033557 k( 247) = ( 0.0486111 0.0841969 0.2948521), wk = 0.0033557 k( 248) = ( 0.0416667 0.0721688 0.2948521), wk = 0.0033557 k( 249) = ( 0.0347222 0.0601406 0.2948521), wk = 0.0033557 k( 250) = ( 0.0277778 0.0481125 0.2948521), wk = 0.0033557 k( 251) = ( 0.0208333 0.0360844 0.2948521), wk = 0.0033557 k( 252) = ( 0.0138889 0.0240563 0.2948521), wk = 0.0033557 k( 253) = ( 0.0069444 0.0120281 0.2948521), wk = 0.0033557 k( 254) = ( 0.0000000 0.0000000 0.2948521), wk = 0.0033557 k( 255) = ( 0.5000000 0.2886751 0.2948521), wk = 0.0033557 k( 256) = ( 0.5000000 0.2886751 0.2808115), wk = 0.0033557 k( 257) = ( 0.5000000 0.2886751 0.2667709), wk = 0.0033557 k( 258) = ( 0.5000000 0.2886751 0.2527304), wk = 0.0033557 k( 259) = ( 0.5000000 0.2886751 0.2386898), wk = 0.0033557 k( 260) = ( 0.5000000 0.2886751 0.2246492), wk = 0.0033557 k( 261) = ( 0.5000000 0.2886751 0.2106086), wk = 0.0033557 k( 262) = ( 0.5000000 0.2886751 0.1965681), wk = 0.0033557 k( 263) = ( 0.5000000 0.2886751 0.1825275), wk = 0.0033557 k( 264) = ( 0.5000000 0.2886751 0.1684869), wk = 0.0033557 k( 265) = ( 0.5000000 0.2886751 0.1544463), wk = 0.0033557 k( 266) = ( 0.5000000 0.2886751 0.1404058), wk = 0.0033557 k( 267) = ( 0.5000000 0.2886751 0.1263652), wk = 0.0033557 k( 268) = ( 0.5000000 0.2886751 0.1123246), wk = 0.0033557 k( 269) = ( 0.5000000 0.2886751 0.0982840), wk = 0.0033557 k( 270) = ( 0.5000000 0.2886751 0.0842435), wk = 0.0033557 k( 271) = ( 0.5000000 0.2886751 0.0702029), wk = 0.0033557 k( 272) = ( 0.5000000 0.2886751 0.0561623), wk = 0.0033557 k( 273) = ( 0.5000000 0.2886751 0.0421217), wk = 0.0033557 k( 274) = ( 0.5000000 0.2886751 0.0280812), wk = 0.0033557 k( 275) = ( 0.5000000 0.2886751 0.0140406), wk = 0.0033557 k( 276) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033557 k( 277) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033557 k( 278) = ( 0.3333333 0.5773503 0.0140406), wk = 0.0033557 k( 279) = ( 0.3333333 0.5773503 0.0280812), wk = 0.0033557 k( 280) = ( 0.3333333 0.5773503 0.0421217), wk = 0.0033557 k( 281) = ( 0.3333333 0.5773503 0.0561623), wk = 0.0033557 k( 282) = ( 0.3333333 0.5773503 0.0702029), wk = 0.0033557 k( 283) = ( 0.3333333 0.5773503 0.0842435), wk = 0.0033557 k( 284) = ( 0.3333333 0.5773503 0.0982840), wk = 0.0033557 k( 285) = ( 0.3333333 0.5773503 0.1123246), wk = 0.0033557 k( 286) = ( 0.3333333 0.5773503 0.1263652), wk = 0.0033557 k( 287) = ( 0.3333333 0.5773503 0.1404058), wk = 0.0033557 k( 288) = ( 0.3333333 0.5773503 0.1544463), wk = 0.0033557 k( 289) = ( 0.3333333 0.5773503 0.1684869), wk = 0.0033557 k( 290) = ( 0.3333333 0.5773503 0.1825275), wk = 0.0033557 k( 291) = ( 0.3333333 0.5773503 0.1965681), wk = 0.0033557 k( 292) = ( 0.3333333 0.5773503 0.2106086), wk = 0.0033557 k( 293) = ( 0.3333333 0.5773503 0.2246492), wk = 0.0033557 k( 294) = ( 0.3333333 0.5773503 0.2386898), wk = 0.0033557 k( 295) = ( 0.3333333 0.5773503 0.2527304), wk = 0.0033557 k( 296) = ( 0.3333333 0.5773503 0.2667709), wk = 0.0033557 k( 297) = ( 0.3333333 0.5773503 0.2808115), wk = 0.0033557 k( 298) = ( 0.3333333 0.5773503 0.2948521), wk = 0.0033557 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0121951 -0.0000000 -0.0000000), wk = 0.0033557 k( 3) = ( 0.0243902 -0.0000000 -0.0000000), wk = 0.0033557 k( 4) = ( 0.0365854 -0.0000000 -0.0000000), wk = 0.0033557 k( 5) = ( 0.0487805 -0.0000000 -0.0000000), wk = 0.0033557 k( 6) = ( 0.0609756 -0.0000000 0.0000000), wk = 0.0033557 k( 7) = ( 0.0731707 -0.0000000 -0.0000000), wk = 0.0033557 k( 8) = ( 0.0853658 -0.0000000 0.0000000), wk = 0.0033557 k( 9) = ( 0.0975610 -0.0000000 -0.0000000), wk = 0.0033557 k( 10) = ( 0.1097561 -0.0000000 -0.0000000), wk = 0.0033557 k( 11) = ( 0.1219512 -0.0000000 0.0000000), wk = 0.0033557 k( 12) = ( 0.1341463 -0.0000000 -0.0000000), wk = 0.0033557 k( 13) = ( 0.1463415 -0.0000000 -0.0000000), wk = 0.0033557 k( 14) = ( 0.1585366 -0.0000000 -0.0000000), wk = 0.0033557 k( 15) = ( 0.1707317 -0.0000000 0.0000000), wk = 0.0033557 k( 16) = ( 0.1829268 0.0000000 0.0000000), wk = 0.0033557 k( 17) = ( 0.1951219 -0.0000000 -0.0000000), wk = 0.0033557 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0033557 k( 19) = ( 0.2195122 -0.0000000 -0.0000000), wk = 0.0033557 k( 20) = ( 0.2317073 -0.0000000 -0.0000000), wk = 0.0033557 k( 21) = ( 0.2439024 -0.0000000 0.0000000), wk = 0.0033557 k( 22) = ( 0.2560976 -0.0000000 0.0000000), wk = 0.0033557 k( 23) = ( 0.2682927 -0.0000000 -0.0000000), wk = 0.0033557 k( 24) = ( 0.2804878 -0.0000000 -0.0000000), wk = 0.0033557 k( 25) = ( 0.2926829 -0.0000000 0.0000000), wk = 0.0033557 k( 26) = ( 0.3048781 -0.0000000 0.0000000), wk = 0.0033557 k( 27) = ( 0.3170732 -0.0000000 -0.0000000), wk = 0.0033557 k( 28) = ( 0.3292683 -0.0000000 0.0000000), wk = 0.0033557 k( 29) = ( 0.3414634 -0.0000000 -0.0000000), wk = 0.0033557 k( 30) = ( 0.3536585 -0.0000000 -0.0000000), wk = 0.0033557 k( 31) = ( 0.3658537 0.0000000 0.0000000), wk = 0.0033557 k( 32) = ( 0.3780488 -0.0000000 -0.0000000), wk = 0.0033557 k( 33) = ( 0.3902439 -0.0000000 -0.0000000), wk = 0.0033557 k( 34) = ( 0.4024390 -0.0000000 0.0000000), wk = 0.0033557 k( 35) = ( 0.4146341 -0.0000000 0.0000000), wk = 0.0033557 k( 36) = ( 0.4268293 -0.0000000 -0.0000000), wk = 0.0033557 k( 37) = ( 0.4390244 -0.0000000 -0.0000000), wk = 0.0033557 k( 38) = ( 0.4512195 -0.0000000 0.0000000), wk = 0.0033557 k( 39) = ( 0.4634146 -0.0000000 -0.0000000), wk = 0.0033557 k( 40) = ( 0.4756098 -0.0000000 0.0000000), wk = 0.0033557 k( 41) = ( 0.4878049 -0.0000000 0.0000000), wk = 0.0033557 k( 42) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033557 k( 43) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033557 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033557 k( 45) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0033557 k( 46) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0033557 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0033557 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033557 k( 49) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0033557 k( 50) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0033557 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0033557 k( 52) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0033557 k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0033557 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0033557 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033557 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033557 k( 57) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0033557 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033557 k( 59) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0033557 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0033557 k( 61) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0033557 k( 62) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0033557 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033557 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0033557 k( 65) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0033557 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033557 k( 69) = ( 0.3263889 0.3263889 -0.0000000), wk = 0.0033557 k( 70) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0033557 k( 71) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0033557 k( 72) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033557 k( 73) = ( 0.2986111 0.2986111 0.0000000), wk = 0.0033557 k( 74) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0033557 k( 75) = ( 0.2847222 0.2847222 -0.0000000), wk = 0.0033557 k( 76) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033557 k( 77) = ( 0.2708333 0.2708333 -0.0000000), wk = 0.0033557 k( 78) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0033557 k( 79) = ( 0.2569444 0.2569444 0.0000000), wk = 0.0033557 k( 80) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033557 k( 81) = ( 0.2430556 0.2430556 -0.0000000), wk = 0.0033557 k( 82) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0033557 k( 83) = ( 0.2291667 0.2291667 0.0000000), wk = 0.0033557 k( 84) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033557 k( 85) = ( 0.2152778 0.2152778 0.0000000), wk = 0.0033557 k( 86) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0033557 k( 87) = ( 0.2013889 0.2013889 0.0000000), wk = 0.0033557 k( 88) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033557 k( 89) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0033557 k( 90) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0033557 k( 91) = ( 0.1736111 0.1736111 0.0000000), wk = 0.0033557 k( 92) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033557 k( 93) = ( 0.1597222 0.1597222 -0.0000000), wk = 0.0033557 k( 94) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0033557 k( 95) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0033557 k( 96) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033557 k( 97) = ( 0.1319444 0.1319444 -0.0000000), wk = 0.0033557 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0033557 k( 99) = ( 0.1180556 0.1180556 -0.0000000), wk = 0.0033557 k( 100) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033557 k( 101) = ( 0.1041667 0.1041667 0.0000000), wk = 0.0033557 k( 102) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0033557 k( 103) = ( 0.0902778 0.0902778 -0.0000000), wk = 0.0033557 k( 104) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033557 k( 105) = ( 0.0763889 0.0763889 -0.0000000), wk = 0.0033557 k( 106) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0033557 k( 107) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0033557 k( 108) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033557 k( 109) = ( 0.0486111 0.0486111 -0.0000000), wk = 0.0033557 k( 110) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0033557 k( 111) = ( 0.0347222 0.0347222 0.0000000), wk = 0.0033557 k( 112) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033557 k( 113) = ( 0.0208333 0.0208333 0.0000000), wk = 0.0033557 k( 114) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0033557 k( 115) = ( 0.0069444 0.0069444 0.0000000), wk = 0.0033557 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 118) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0033557 k( 119) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0033557 k( 120) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0033557 k( 121) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0033557 k( 122) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0033557 k( 123) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0033557 k( 124) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033557 k( 125) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0033557 k( 126) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0033557 k( 127) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0033557 k( 128) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0033557 k( 129) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0033557 k( 130) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0033557 k( 131) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033557 k( 132) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0033557 k( 133) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0033557 k( 134) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0033557 k( 137) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0033557 k( 138) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 140) = ( 0.0121951 -0.0000000 0.5000000), wk = 0.0033557 k( 141) = ( 0.0243902 -0.0000000 0.5000000), wk = 0.0033557 k( 142) = ( 0.0365854 -0.0000000 0.5000000), wk = 0.0033557 k( 143) = ( 0.0487805 -0.0000000 0.5000000), wk = 0.0033557 k( 144) = ( 0.0609756 -0.0000000 0.5000000), wk = 0.0033557 k( 145) = ( 0.0731707 -0.0000000 0.5000000), wk = 0.0033557 k( 146) = ( 0.0853658 -0.0000000 0.5000000), wk = 0.0033557 k( 147) = ( 0.0975610 -0.0000000 0.5000000), wk = 0.0033557 k( 148) = ( 0.1097561 -0.0000000 0.5000000), wk = 0.0033557 k( 149) = ( 0.1219512 -0.0000000 0.5000000), wk = 0.0033557 k( 150) = ( 0.1341463 -0.0000000 0.5000000), wk = 0.0033557 k( 151) = ( 0.1463415 -0.0000000 0.5000000), wk = 0.0033557 k( 152) = ( 0.1585366 -0.0000000 0.5000000), wk = 0.0033557 k( 153) = ( 0.1707317 -0.0000000 0.5000000), wk = 0.0033557 k( 154) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0033557 k( 155) = ( 0.1951219 -0.0000000 0.5000000), wk = 0.0033557 k( 156) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033557 k( 157) = ( 0.2195122 -0.0000000 0.5000000), wk = 0.0033557 k( 158) = ( 0.2317073 -0.0000000 0.5000000), wk = 0.0033557 k( 159) = ( 0.2439024 -0.0000000 0.5000000), wk = 0.0033557 k( 160) = ( 0.2560976 -0.0000000 0.5000000), wk = 0.0033557 k( 161) = ( 0.2682927 -0.0000000 0.5000000), wk = 0.0033557 k( 162) = ( 0.2804878 -0.0000000 0.5000000), wk = 0.0033557 k( 163) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033557 k( 164) = ( 0.3048781 -0.0000000 0.5000000), wk = 0.0033557 k( 165) = ( 0.3170732 -0.0000000 0.5000000), wk = 0.0033557 k( 166) = ( 0.3292683 -0.0000000 0.5000000), wk = 0.0033557 k( 167) = ( 0.3414634 -0.0000000 0.5000000), wk = 0.0033557 k( 168) = ( 0.3536585 -0.0000000 0.5000000), wk = 0.0033557 k( 169) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0033557 k( 170) = ( 0.3780488 -0.0000000 0.5000000), wk = 0.0033557 k( 171) = ( 0.3902439 -0.0000000 0.5000000), wk = 0.0033557 k( 172) = ( 0.4024390 -0.0000000 0.5000000), wk = 0.0033557 k( 173) = ( 0.4146341 -0.0000000 0.5000000), wk = 0.0033557 k( 174) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0033557 k( 175) = ( 0.4390244 -0.0000000 0.5000000), wk = 0.0033557 k( 176) = ( 0.4512195 -0.0000000 0.5000000), wk = 0.0033557 k( 177) = ( 0.4634146 -0.0000000 0.5000000), wk = 0.0033557 k( 178) = ( 0.4756098 -0.0000000 0.5000000), wk = 0.0033557 k( 179) = ( 0.4878049 -0.0000000 0.5000000), wk = 0.0033557 k( 180) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033557 k( 181) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033557 k( 182) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033557 k( 183) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033557 k( 184) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033557 k( 185) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033557 k( 186) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033557 k( 187) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033557 k( 188) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033557 k( 189) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033557 k( 190) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033557 k( 191) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033557 k( 192) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033557 k( 193) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033557 k( 194) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033557 k( 195) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033557 k( 196) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033557 k( 197) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033557 k( 198) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033557 k( 199) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033557 k( 200) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033557 k( 201) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033557 k( 202) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033557 k( 203) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033557 k( 204) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033557 k( 205) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033557 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033557 k( 207) = ( 0.3263889 0.3263889 0.5000000), wk = 0.0033557 k( 208) = ( 0.3194444 0.3194444 0.5000000), wk = 0.0033557 k( 209) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0033557 k( 210) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0033557 k( 211) = ( 0.2986111 0.2986111 0.5000000), wk = 0.0033557 k( 212) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0033557 k( 213) = ( 0.2847222 0.2847222 0.5000000), wk = 0.0033557 k( 214) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0033557 k( 215) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0033557 k( 216) = ( 0.2638889 0.2638889 0.5000000), wk = 0.0033557 k( 217) = ( 0.2569444 0.2569444 0.5000000), wk = 0.0033557 k( 218) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033557 k( 219) = ( 0.2430556 0.2430556 0.5000000), wk = 0.0033557 k( 220) = ( 0.2361111 0.2361111 0.5000000), wk = 0.0033557 k( 221) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0033557 k( 222) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0033557 k( 223) = ( 0.2152778 0.2152778 0.5000000), wk = 0.0033557 k( 224) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0033557 k( 225) = ( 0.2013889 0.2013889 0.5000000), wk = 0.0033557 k( 226) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0033557 k( 227) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0033557 k( 228) = ( 0.1805556 0.1805556 0.5000000), wk = 0.0033557 k( 229) = ( 0.1736111 0.1736111 0.5000000), wk = 0.0033557 k( 230) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0033557 k( 231) = ( 0.1597222 0.1597222 0.5000000), wk = 0.0033557 k( 232) = ( 0.1527778 0.1527778 0.5000000), wk = 0.0033557 k( 233) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0033557 k( 234) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0033557 k( 235) = ( 0.1319444 0.1319444 0.5000000), wk = 0.0033557 k( 236) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0033557 k( 237) = ( 0.1180556 0.1180556 0.5000000), wk = 0.0033557 k( 238) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0033557 k( 239) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0033557 k( 240) = ( 0.0972222 0.0972222 0.5000000), wk = 0.0033557 k( 241) = ( 0.0902778 0.0902778 0.5000000), wk = 0.0033557 k( 242) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0033557 k( 243) = ( 0.0763889 0.0763889 0.5000000), wk = 0.0033557 k( 244) = ( 0.0694444 0.0694444 0.5000000), wk = 0.0033557 k( 245) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0033557 k( 246) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0033557 k( 247) = ( 0.0486111 0.0486111 0.5000000), wk = 0.0033557 k( 248) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0033557 k( 249) = ( 0.0347222 0.0347222 0.5000000), wk = 0.0033557 k( 250) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0033557 k( 251) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0033557 k( 252) = ( 0.0138889 0.0138889 0.5000000), wk = 0.0033557 k( 253) = ( 0.0069444 0.0069444 0.5000000), wk = 0.0033557 k( 254) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 255) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0033557 k( 256) = ( 0.5000000 -0.0000000 0.4761905), wk = 0.0033557 k( 257) = ( 0.5000000 -0.0000000 0.4523809), wk = 0.0033557 k( 258) = ( 0.5000000 -0.0000000 0.4285714), wk = 0.0033557 k( 259) = ( 0.5000000 -0.0000000 0.4047619), wk = 0.0033557 k( 260) = ( 0.5000000 -0.0000000 0.3809524), wk = 0.0033557 k( 261) = ( 0.5000000 -0.0000000 0.3571429), wk = 0.0033557 k( 262) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0033557 k( 263) = ( 0.5000000 -0.0000000 0.3095238), wk = 0.0033557 k( 264) = ( 0.5000000 -0.0000000 0.2857143), wk = 0.0033557 k( 265) = ( 0.5000000 -0.0000000 0.2619048), wk = 0.0033557 k( 266) = ( 0.5000000 -0.0000000 0.2380952), wk = 0.0033557 k( 267) = ( 0.5000000 -0.0000000 0.2142857), wk = 0.0033557 k( 268) = ( 0.5000000 -0.0000000 0.1904762), wk = 0.0033557 k( 269) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0033557 k( 270) = ( 0.5000000 -0.0000000 0.1428571), wk = 0.0033557 k( 271) = ( 0.5000000 -0.0000000 0.1190476), wk = 0.0033557 k( 272) = ( 0.5000000 -0.0000000 0.0952381), wk = 0.0033557 k( 273) = ( 0.5000000 -0.0000000 0.0714286), wk = 0.0033557 k( 274) = ( 0.5000000 -0.0000000 0.0476191), wk = 0.0033557 k( 275) = ( 0.5000000 -0.0000000 0.0238095), wk = 0.0033557 k( 276) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033557 k( 277) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033557 k( 278) = ( 0.3333333 0.3333333 0.0238095), wk = 0.0033557 k( 279) = ( 0.3333333 0.3333333 0.0476191), wk = 0.0033557 k( 280) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0033557 k( 281) = ( 0.3333333 0.3333333 0.0952381), wk = 0.0033557 k( 282) = ( 0.3333333 0.3333333 0.1190476), wk = 0.0033557 k( 283) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0033557 k( 284) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0033557 k( 285) = ( 0.3333333 0.3333333 0.1904762), wk = 0.0033557 k( 286) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0033557 k( 287) = ( 0.3333333 0.3333333 0.2380952), wk = 0.0033557 k( 288) = ( 0.3333333 0.3333333 0.2619048), wk = 0.0033557 k( 289) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0033557 k( 290) = ( 0.3333333 0.3333333 0.3095238), wk = 0.0033557 k( 291) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033557 k( 292) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0033557 k( 293) = ( 0.3333333 0.3333333 0.3809524), wk = 0.0033557 k( 294) = ( 0.3333333 0.3333333 0.4047619), wk = 0.0033557 k( 295) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0033557 k( 296) = ( 0.3333333 0.3333333 0.4523810), wk = 0.0033557 k( 297) = ( 0.3333333 0.3333333 0.4761905), wk = 0.0033557 k( 298) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033557 Dense grid: 56183 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 41735 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 298, 38) NL pseudopotentials 0.20 Mb ( 149, 90) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 729) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 298, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 90, 2, 38) The potential is recalculated from file : ./Ba2H3Br.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.1 secs Computing kpt #: 17 total cpu time spent up to now is 7.4 secs Computing kpt #: 18 total cpu time spent up to now is 7.7 secs Computing kpt #: 19 total cpu time spent up to now is 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.3 secs Computing kpt #: 21 total cpu time spent up to now is 8.6 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.3 secs Computing kpt #: 24 total cpu time spent up to now is 9.6 secs Computing kpt #: 25 total cpu time spent up to now is 9.9 secs Computing kpt #: 26 total cpu time spent up to now is 10.2 secs Computing kpt #: 27 total cpu time spent up to now is 10.5 secs Computing kpt #: 28 total cpu time spent up to now is 10.8 secs Computing kpt #: 29 total cpu time spent up to now is 11.1 secs Computing kpt #: 30 total cpu time spent up to now is 11.4 secs Computing kpt #: 31 total cpu time spent up to now is 11.7 secs Computing kpt #: 32 total cpu time spent up to now is 12.0 secs Computing kpt #: 33 total cpu time spent up to now is 12.4 secs Computing kpt #: 34 total cpu time spent up to now is 12.7 secs Computing kpt #: 35 total cpu time spent up to now is 13.1 secs Computing kpt #: 36 total cpu time spent up to now is 13.5 secs Computing kpt #: 37 total cpu time spent up to now is 13.8 secs Computing kpt #: 38 total cpu time spent up to now is 14.1 secs Computing kpt #: 39 total cpu time spent up to now is 14.4 secs Computing kpt #: 40 total cpu time spent up to now is 14.8 secs Computing kpt #: 41 total cpu time spent up to now is 15.1 secs Computing kpt #: 42 total cpu time spent up to now is 15.4 secs Computing kpt #: 43 total cpu time spent up to now is 15.7 secs Computing kpt #: 44 total cpu time spent up to now is 16.1 secs Computing kpt #: 45 total cpu time spent up to now is 16.4 secs Computing kpt #: 46 total cpu time spent up to now is 16.8 secs Computing kpt #: 47 total cpu time spent up to now is 17.1 secs Computing kpt #: 48 total cpu time spent up to now is 17.5 secs Computing kpt #: 49 total cpu time spent up to now is 17.9 secs Computing kpt #: 50 total cpu time spent up to now is 18.2 secs Computing kpt #: 51 total cpu time spent up to now is 18.6 secs Computing kpt #: 52 total cpu time spent up to now is 18.9 secs Computing kpt #: 53 total cpu time spent up to now is 19.3 secs Computing kpt #: 54 total cpu time spent up to now is 19.6 secs Computing kpt #: 55 total cpu time spent up to now is 20.0 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.0 secs Computing kpt #: 59 total cpu time spent up to now is 21.4 secs Computing kpt #: 60 total cpu time spent up to now is 21.7 secs Computing kpt #: 61 total cpu time spent up to now is 22.1 secs Computing kpt #: 62 total cpu time spent up to now is 22.4 secs Computing kpt #: 63 total cpu time spent up to now is 22.7 secs Computing kpt #: 64 total cpu time spent up to now is 23.1 secs Computing kpt #: 65 total cpu time spent up to now is 23.4 secs Computing kpt #: 66 total cpu time spent up to now is 23.8 secs Computing kpt #: 67 total cpu time spent up to now is 24.1 secs Computing kpt #: 68 total cpu time spent up to now is 24.5 secs Computing kpt #: 69 total cpu time spent up to now is 24.8 secs Computing kpt #: 70 total cpu time spent up to now is 25.1 secs Computing kpt #: 71 total cpu time spent up to now is 25.5 secs Computing kpt #: 72 total cpu time spent up to now is 25.8 secs Computing kpt #: 73 total cpu time spent up to now is 26.1 secs Computing kpt #: 74 total cpu time spent up to now is 26.4 secs Computing kpt #: 75 total cpu time spent up to now is 26.8 secs Computing kpt #: 76 total cpu time spent up to now is 27.1 secs Computing kpt #: 77 total cpu time spent up to now is 27.4 secs Computing kpt #: 78 total cpu time spent up to now is 27.8 secs Computing kpt #: 79 total cpu time spent up to now is 28.1 secs Computing kpt #: 80 total cpu time spent up to now is 28.4 secs Computing kpt #: 81 total cpu time spent up to now is 28.7 secs Computing kpt #: 82 total cpu time spent up to now is 29.1 secs Computing kpt #: 83 total cpu time spent up to now is 29.4 secs Computing kpt #: 84 total cpu time spent up to now is 29.7 secs Computing kpt #: 85 total cpu time spent up to now is 30.0 secs Computing kpt #: 86 total cpu time spent up to now is 30.3 secs Computing kpt #: 87 total cpu time spent up to now is 30.6 secs Computing kpt #: 88 total cpu time spent up to now is 30.9 secs Computing kpt #: 89 total cpu time spent up to now is 31.2 secs Computing kpt #: 90 total cpu time spent up to now is 31.5 secs Computing kpt #: 91 total cpu time spent up to now is 31.8 secs Computing kpt #: 92 total cpu time spent up to now is 32.1 secs Computing kpt #: 93 total cpu time spent up to now is 32.5 secs Computing kpt #: 94 total cpu time spent up to now is 32.8 secs Computing kpt #: 95 total cpu time spent up to now is 33.1 secs Computing kpt #: 96 total cpu time spent up to now is 33.4 secs Computing kpt #: 97 total cpu time spent up to now is 33.7 secs Computing kpt #: 98 total cpu time spent up to now is 34.0 secs Computing kpt #: 99 total cpu time spent up to now is 34.3 secs Computing kpt #: 100 total cpu time spent up to now is 34.6 secs Computing kpt #: 101 total cpu time spent up to now is 34.9 secs Computing kpt #: 102 total cpu time spent up to now is 35.2 secs Computing kpt #: 103 total cpu time spent up to now is 35.5 secs Computing kpt #: 104 total cpu time spent up to now is 35.8 secs Computing kpt #: 105 total cpu time spent up to now is 36.1 secs Computing kpt #: 106 total cpu time spent up to now is 36.4 secs Computing kpt #: 107 total cpu time spent up to now is 36.7 secs Computing kpt #: 108 total cpu time spent up to now is 37.0 secs Computing kpt #: 109 total cpu time spent up to now is 37.3 secs Computing kpt #: 110 total cpu time spent up to now is 37.7 secs Computing kpt #: 111 total cpu time spent up to now is 38.0 secs Computing kpt #: 112 total cpu time spent up to now is 38.4 secs Computing kpt #: 113 total cpu time spent up to now is 38.7 secs Computing kpt #: 114 total cpu time spent up to now is 39.1 secs Computing kpt #: 115 total cpu time spent up to now is 39.5 secs Computing kpt #: 116 total cpu time spent up to now is 39.8 secs Computing kpt #: 117 total cpu time spent up to now is 40.2 secs Computing kpt #: 118 total cpu time spent up to now is 40.5 secs Computing kpt #: 119 total cpu time spent up to now is 40.9 secs Computing kpt #: 120 total cpu time spent up to now is 41.2 secs Computing kpt #: 121 total cpu time spent up to now is 41.6 secs Computing kpt #: 122 total cpu time spent up to now is 41.9 secs Computing kpt #: 123 total cpu time spent up to now is 42.3 secs Computing kpt #: 124 total cpu time spent up to now is 42.6 secs Computing kpt #: 125 total cpu time spent up to now is 42.9 secs Computing kpt #: 126 total cpu time spent up to now is 43.3 secs Computing kpt #: 127 total cpu time spent up to now is 43.6 secs Computing kpt #: 128 total cpu time spent up to now is 44.0 secs Computing kpt #: 129 total cpu time spent up to now is 44.3 secs Computing kpt #: 130 total cpu time spent up to now is 44.6 secs Computing kpt #: 131 total cpu time spent up to now is 45.0 secs Computing kpt #: 132 total cpu time spent up to now is 45.3 secs Computing kpt #: 133 total cpu time spent up to now is 45.7 secs Computing kpt #: 134 total cpu time spent up to now is 46.0 secs Computing kpt #: 135 total cpu time spent up to now is 46.3 secs Computing kpt #: 136 total cpu time spent up to now is 46.7 secs Computing kpt #: 137 total cpu time spent up to now is 47.0 secs Computing kpt #: 138 total cpu time spent up to now is 47.4 secs Computing kpt #: 139 total cpu time spent up to now is 47.7 secs Computing kpt #: 140 total cpu time spent up to now is 48.2 secs Computing kpt #: 141 total cpu time spent up to now is 48.6 secs Computing kpt #: 142 total cpu time spent up to now is 48.9 secs Computing kpt #: 143 total cpu time spent up to now is 49.3 secs Computing kpt #: 144 total cpu time spent up to now is 49.6 secs Computing kpt #: 145 total cpu time spent up to now is 50.0 secs Computing kpt #: 146 total cpu time spent up to now is 50.3 secs Computing kpt #: 147 total cpu time spent up to now is 50.7 secs Computing kpt #: 148 total cpu time spent up to now is 51.0 secs Computing kpt #: 149 total cpu time spent up to now is 51.4 secs Computing kpt #: 150 total cpu time spent up to now is 51.7 secs Computing kpt #: 151 total cpu time spent up to now is 52.1 secs Computing kpt #: 152 total cpu time spent up to now is 52.4 secs Computing kpt #: 153 total cpu time spent up to now is 52.7 secs Computing kpt #: 154 total cpu time spent up to now is 53.0 secs Computing kpt #: 155 total cpu time spent up to now is 53.3 secs Computing kpt #: 156 total cpu time spent up to now is 53.6 secs Computing kpt #: 157 total cpu time spent up to now is 53.9 secs Computing kpt #: 158 total cpu time spent up to now is 54.2 secs Computing kpt #: 159 total cpu time spent up to now is 54.5 secs Computing kpt #: 160 total cpu time spent up to now is 54.8 secs Computing kpt #: 161 total cpu time spent up to now is 55.1 secs Computing kpt #: 162 total cpu time spent up to now is 55.4 secs Computing kpt #: 163 total cpu time spent up to now is 55.7 secs Computing kpt #: 164 total cpu time spent up to now is 56.0 secs Computing kpt #: 165 total cpu time spent up to now is 56.3 secs Computing kpt #: 166 total cpu time spent up to now is 56.6 secs Computing kpt #: 167 total cpu time spent up to now is 56.9 secs Computing kpt #: 168 total cpu time spent up to now is 57.2 secs Computing kpt #: 169 total cpu time spent up to now is 57.5 secs Computing kpt #: 170 total cpu time spent up to now is 57.8 secs Computing kpt #: 171 total cpu time spent up to now is 58.1 secs Computing kpt #: 172 total cpu time spent up to now is 58.4 secs Computing kpt #: 173 total cpu time spent up to now is 58.7 secs Computing kpt #: 174 total cpu time spent up to now is 59.0 secs Computing kpt #: 175 total cpu time spent up to now is 59.3 secs Computing kpt #: 176 total cpu time spent up to now is 59.6 secs Computing kpt #: 177 total cpu time spent up to now is 59.9 secs Computing kpt #: 178 total cpu time spent up to now is 60.2 secs Computing kpt #: 179 total cpu time spent up to now is 60.5 secs Computing kpt #: 180 total cpu time spent up to now is 60.8 secs Computing kpt #: 181 total cpu time spent up to now is 61.1 secs Computing kpt #: 182 total cpu time spent up to now is 61.4 secs Computing kpt #: 183 total cpu time spent up to now is 61.7 secs Computing kpt #: 184 total cpu time spent up to now is 61.9 secs Computing kpt #: 185 total cpu time spent up to now is 62.2 secs Computing kpt #: 186 total cpu time spent up to now is 62.5 secs Computing kpt #: 187 total cpu time spent up to now is 62.8 secs Computing kpt #: 188 total cpu time spent up to now is 63.1 secs Computing kpt #: 189 total cpu time spent up to now is 63.4 secs Computing kpt #: 190 total cpu time spent up to now is 63.6 secs Computing kpt #: 191 total cpu time spent up to now is 63.9 secs Computing kpt #: 192 total cpu time spent up to now is 64.2 secs Computing kpt #: 193 total cpu time spent up to now is 64.5 secs Computing kpt #: 194 total cpu time spent up to now is 64.8 secs Computing kpt #: 195 total cpu time spent up to now is 65.1 secs Computing kpt #: 196 total cpu time spent up to now is 65.4 secs Computing kpt #: 197 total cpu time spent up to now is 65.7 secs Computing kpt #: 198 total cpu time spent up to now is 66.0 secs Computing kpt #: 199 total cpu time spent up to now is 66.2 secs Computing kpt #: 200 total cpu time spent up to now is 66.5 secs Computing kpt #: 201 total cpu time spent up to now is 66.8 secs Computing kpt #: 202 total cpu time spent up to now is 67.1 secs Computing kpt #: 203 total cpu time spent up to now is 67.5 secs Computing kpt #: 204 total cpu time spent up to now is 67.8 secs Computing kpt #: 205 total cpu time spent up to now is 68.2 secs Computing kpt #: 206 total cpu time spent up to now is 68.6 secs Computing kpt #: 207 total cpu time spent up to now is 68.9 secs Computing kpt #: 208 total cpu time spent up to now is 69.3 secs Computing kpt #: 209 total cpu time spent up to now is 69.6 secs Computing kpt #: 210 total cpu time spent up to now is 69.9 secs Computing kpt #: 211 total cpu time spent up to now is 70.2 secs Computing kpt #: 212 total cpu time spent up to now is 70.5 secs Computing kpt #: 213 total cpu time spent up to now is 70.8 secs Computing kpt #: 214 total cpu time spent up to now is 71.1 secs Computing kpt #: 215 total cpu time spent up to now is 71.3 secs Computing kpt #: 216 total cpu time spent up to now is 71.6 secs Computing kpt #: 217 total cpu time spent up to now is 71.9 secs Computing kpt #: 218 total cpu time spent up to now is 72.2 secs Computing kpt #: 219 total cpu time spent up to now is 72.5 secs Computing kpt #: 220 total cpu time spent up to now is 72.8 secs Computing kpt #: 221 total cpu time spent up to now is 73.0 secs Computing kpt #: 222 total cpu time spent up to now is 73.3 secs Computing kpt #: 223 total cpu time spent up to now is 73.6 secs Computing kpt #: 224 total cpu time spent up to now is 73.9 secs Computing kpt #: 225 total cpu time spent up to now is 74.2 secs Computing kpt #: 226 total cpu time spent up to now is 74.5 secs Computing kpt #: 227 total cpu time spent up to now is 74.8 secs Computing kpt #: 228 total cpu time spent up to now is 75.1 secs Computing kpt #: 229 total cpu time spent up to now is 75.4 secs Computing kpt #: 230 total cpu time spent up to now is 75.7 secs Computing kpt #: 231 total cpu time spent up to now is 76.0 secs Computing kpt #: 232 total cpu time spent up to now is 76.3 secs Computing kpt #: 233 total cpu time spent up to now is 76.6 secs Computing kpt #: 234 total cpu time spent up to now is 76.9 secs Computing kpt #: 235 total cpu time spent up to now is 77.2 secs Computing kpt #: 236 total cpu time spent up to now is 77.5 secs Computing kpt #: 237 total cpu time spent up to now is 77.8 secs Computing kpt #: 238 total cpu time spent up to now is 78.1 secs Computing kpt #: 239 total cpu time spent up to now is 78.4 secs Computing kpt #: 240 total cpu time spent up to now is 78.7 secs Computing kpt #: 241 total cpu time spent up to now is 79.0 secs Computing kpt #: 242 total cpu time spent up to now is 79.3 secs Computing kpt #: 243 total cpu time spent up to now is 79.7 secs Computing kpt #: 244 total cpu time spent up to now is 80.0 secs Computing kpt #: 245 total cpu time spent up to now is 80.4 secs Computing kpt #: 246 total cpu time spent up to now is 80.9 secs Computing kpt #: 247 total cpu time spent up to now is 81.4 secs Computing kpt #: 248 total cpu time spent up to now is 81.9 secs Computing kpt #: 249 total cpu time spent up to now is 82.3 secs Computing kpt #: 250 total cpu time spent up to now is 82.7 secs Computing kpt #: 251 total cpu time spent up to now is 83.1 secs Computing kpt #: 252 total cpu time spent up to now is 83.6 secs Computing kpt #: 253 total cpu time spent up to now is 84.0 secs Computing kpt #: 254 total cpu time spent up to now is 84.3 secs Computing kpt #: 255 total cpu time spent up to now is 84.6 secs Computing kpt #: 256 total cpu time spent up to now is 84.9 secs Computing kpt #: 257 total cpu time spent up to now is 85.2 secs Computing kpt #: 258 total cpu time spent up to now is 85.5 secs Computing kpt #: 259 total cpu time spent up to now is 85.8 secs Computing kpt #: 260 total cpu time spent up to now is 86.1 secs Computing kpt #: 261 total cpu time spent up to now is 86.3 secs Computing kpt #: 262 total cpu time spent up to now is 86.6 secs Computing kpt #: 263 total cpu time spent up to now is 86.9 secs Computing kpt #: 264 total cpu time spent up to now is 87.2 secs Computing kpt #: 265 total cpu time spent up to now is 87.4 secs Computing kpt #: 266 total cpu time spent up to now is 87.7 secs Computing kpt #: 267 total cpu time spent up to now is 88.0 secs Computing kpt #: 268 total cpu time spent up to now is 88.3 secs Computing kpt #: 269 total cpu time spent up to now is 88.6 secs Computing kpt #: 270 total cpu time spent up to now is 89.0 secs Computing kpt #: 271 total cpu time spent up to now is 89.4 secs Computing kpt #: 272 total cpu time spent up to now is 89.7 secs Computing kpt #: 273 total cpu time spent up to now is 90.1 secs Computing kpt #: 274 total cpu time spent up to now is 90.4 secs Computing kpt #: 275 total cpu time spent up to now is 90.8 secs Computing kpt #: 276 total cpu time spent up to now is 91.1 secs Computing kpt #: 277 total cpu time spent up to now is 91.4 secs Computing kpt #: 278 total cpu time spent up to now is 91.8 secs Computing kpt #: 279 total cpu time spent up to now is 92.1 secs Computing kpt #: 280 total cpu time spent up to now is 92.4 secs Computing kpt #: 281 total cpu time spent up to now is 92.8 secs Computing kpt #: 282 total cpu time spent up to now is 93.1 secs Computing kpt #: 283 total cpu time spent up to now is 93.5 secs Computing kpt #: 284 total cpu time spent up to now is 93.8 secs Computing kpt #: 285 total cpu time spent up to now is 94.1 secs Computing kpt #: 286 total cpu time spent up to now is 94.5 secs Computing kpt #: 287 total cpu time spent up to now is 94.8 secs Computing kpt #: 288 total cpu time spent up to now is 95.2 secs Computing kpt #: 289 total cpu time spent up to now is 95.5 secs Computing kpt #: 290 total cpu time spent up to now is 95.8 secs Computing kpt #: 291 total cpu time spent up to now is 96.1 secs Computing kpt #: 292 total cpu time spent up to now is 96.4 secs Computing kpt #: 293 total cpu time spent up to now is 96.7 secs Computing kpt #: 294 total cpu time spent up to now is 97.0 secs Computing kpt #: 295 total cpu time spent up to now is 97.4 secs Computing kpt #: 296 total cpu time spent up to now is 97.7 secs Computing kpt #: 297 total cpu time spent up to now is 98.1 secs Computing kpt #: 298 total cpu time spent up to now is 98.5 secs ethr = 3.33E-08, avg # of iterations = 20.6 total cpu time spent up to now is 98.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5205 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2927 -9.2927 -7.3243 -7.3243 -7.1548 -7.1548 -5.4880 -5.4880 -5.1726 -5.1726 -5.1143 -5.1143 -5.0398 -5.0398 2.2181 2.2181 2.9046 2.9046 2.9240 2.9240 3.1981 3.1981 4.1671 4.1671 6.5306 6.5306 9.1177 9.1177 9.3262 9.3262 9.3705 9.3705 9.4613 9.4613 k = 0.0122 0.0070-0.0000 ( 5217 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2926 -9.2926 -7.3246 -7.3246 -7.1550 -7.1550 -5.4883 -5.4883 -5.1738 -5.1738 -5.1138 -5.1138 -5.0400 -5.0400 2.2188 2.2188 2.8873 2.8873 2.9400 2.9400 3.1998 3.1998 4.1667 4.1667 6.5257 6.5257 9.1203 9.1203 9.3276 9.3276 9.3708 9.3708 9.4666 9.4666 k = 0.0244 0.0141-0.0000 ( 5219 PWs) bands (ev): -20.7460 -20.7460 -20.6500 -20.6500 -9.2920 -9.2920 -7.3255 -7.3255 -7.1556 -7.1556 -5.4892 -5.4892 -5.1772 -5.1772 -5.1124 -5.1124 -5.0407 -5.0407 2.2209 2.2209 2.8624 2.8624 2.9612 2.9612 3.2050 3.2050 4.1657 4.1657 6.5112 6.5112 9.1281 9.1281 9.3317 9.3317 9.3724 9.3724 9.4808 9.4808 k = 0.0366 0.0211-0.0000 ( 5227 PWs) bands (ev): -20.7456 -20.7456 -20.6500 -20.6500 -9.2911 -9.2911 -7.3271 -7.3271 -7.1565 -7.1565 -5.4908 -5.4908 -5.1825 -5.1825 -5.1104 -5.1104 -5.0418 -5.0418 2.2244 2.2244 2.8364 2.8364 2.9806 2.9806 3.2141 3.2141 4.1639 4.1639 6.4875 6.4875 9.1411 9.1411 9.3385 9.3385 9.3768 9.3768 9.4997 9.4997 k = 0.0488 0.0282-0.0000 ( 5227 PWs) bands (ev): -20.7450 -20.7450 -20.6498 -20.6498 -9.2899 -9.2899 -7.3292 -7.3292 -7.1579 -7.1579 -5.4930 -5.4930 -5.1893 -5.1893 -5.1082 -5.1082 -5.0433 -5.0433 2.2291 2.2291 2.8102 2.8102 2.9971 2.9971 3.2272 3.2272 4.1617 4.1617 6.4552 6.4552 9.1593 9.1593 9.3476 9.3476 9.3851 9.3851 9.5207 9.5207 k = 0.0610 0.0352-0.0000 ( 5225 PWs) bands (ev): -20.7443 -20.7443 -20.6497 -20.6497 -9.2883 -9.2883 -7.3320 -7.3320 -7.1597 -7.1597 -5.4957 -5.4957 -5.1973 -5.1973 -5.1060 -5.1060 -5.0452 -5.0452 2.2349 2.2349 2.7841 2.7841 3.0103 3.0103 3.2448 3.2448 4.1589 4.1589 6.4153 6.4153 9.1824 9.1824 9.3581 9.3581 9.3987 9.3987 9.5436 9.5436 k = 0.0732 0.0422-0.0000 ( 5231 PWs) bands (ev): -20.7434 -20.7434 -20.6495 -20.6495 -9.2865 -9.2865 -7.3352 -7.3352 -7.1618 -7.1618 -5.4990 -5.4990 -5.2062 -5.2062 -5.1042 -5.1042 -5.0474 -5.0474 2.2415 2.2415 2.7582 2.7582 3.0201 3.0201 3.2666 3.2666 4.1560 4.1560 6.3685 6.3685 9.2102 9.2102 9.3694 9.3694 9.4179 9.4179 9.5692 9.5692 k = 0.0854 0.0493-0.0000 ( 5231 PWs) bands (ev): -20.7424 -20.7424 -20.6493 -20.6493 -9.2843 -9.2843 -7.3390 -7.3390 -7.1644 -7.1644 -5.5029 -5.5029 -5.2160 -5.2160 -5.1028 -5.1028 -5.0500 -5.0500 2.2488 2.2488 2.7328 2.7328 3.0269 3.0269 3.2923 3.2923 4.1529 4.1529 6.3160 6.3160 9.2422 9.2422 9.3816 9.3816 9.4427 9.4427 9.5982 9.5982 k = 0.0976 0.0563-0.0000 ( 5233 PWs) bands (ev): -20.7412 -20.7412 -20.6490 -20.6490 -9.2818 -9.2818 -7.3432 -7.3432 -7.1673 -7.1673 -5.5072 -5.5072 -5.2264 -5.2264 -5.1021 -5.1021 -5.0528 -5.0528 2.2565 2.2565 2.7081 2.7081 3.0309 3.0309 3.3215 3.3215 4.1500 4.1500 6.2587 6.2587 9.2780 9.2780 9.3951 9.3951 9.4722 9.4722 9.6309 9.6309 k = 0.1098 0.0634-0.0000 ( 5227 PWs) bands (ev): -20.7399 -20.7399 -20.6487 -20.6487 -9.2790 -9.2790 -7.3479 -7.3479 -7.1707 -7.1707 -5.5119 -5.5119 -5.2374 -5.2374 -5.1021 -5.1021 -5.0558 -5.0558 2.2642 2.2642 2.6844 2.6844 3.0328 3.0328 3.3535 3.3535 4.1474 4.1474 6.1974 6.1974 9.3167 9.3167 9.4103 9.4103 9.5055 9.5055 9.6673 9.6673 k = 0.1220 0.0704-0.0000 ( 5223 PWs) bands (ev): -20.7384 -20.7384 -20.6485 -20.6485 -9.2760 -9.2760 -7.3530 -7.3530 -7.1744 -7.1744 -5.5170 -5.5170 -5.2489 -5.2489 -5.1031 -5.1031 -5.0587 -5.0587 2.2715 2.2715 2.6618 2.6618 3.0329 3.0329 3.3879 3.3879 4.1453 4.1453 6.1331 6.1331 9.3570 9.3570 9.4280 9.4280 9.5421 9.5421 9.7076 9.7076 k = 0.1341 0.0774-0.0000 ( 5225 PWs) bands (ev): -20.7369 -20.7369 -20.6481 -20.6481 -9.2727 -9.2727 -7.3583 -7.3583 -7.1785 -7.1785 -5.5225 -5.5225 -5.2608 -5.2608 -5.1050 -5.1050 -5.0616 -5.0616 2.2779 2.2779 2.6407 2.6407 3.0316 3.0316 3.4242 3.4242 4.1441 4.1441 6.0666 6.0666 9.3967 9.3967 9.4497 9.4497 9.5810 9.5810 9.7516 9.7516 k = 0.1463 0.0845-0.0000 ( 5229 PWs) bands (ev): -20.7352 -20.7352 -20.6478 -20.6478 -9.2692 -9.2692 -7.3640 -7.3640 -7.1829 -7.1829 -5.5283 -5.5283 -5.2730 -5.2730 -5.1081 -5.1081 -5.0643 -5.0643 2.2831 2.2831 2.6214 2.6214 3.0293 3.0293 3.4621 3.4621 4.1440 4.1440 5.9985 5.9985 9.4320 9.4320 9.4777 9.4777 9.6219 9.6219 9.7994 9.7994 k = 0.1585 0.0915-0.0000 ( 5225 PWs) bands (ev): -20.7333 -20.7333 -20.6475 -20.6475 -9.2655 -9.2655 -7.3698 -7.3698 -7.1877 -7.1877 -5.5342 -5.5342 -5.2854 -5.2854 -5.1123 -5.1123 -5.0667 -5.0667 2.2866 2.2866 2.6042 2.6042 3.0260 3.0260 3.5011 3.5011 4.1451 4.1451 5.9294 5.9294 9.4611 9.4611 9.5127 9.5127 9.6643 9.6643 9.8507 9.8507 k = 0.1707 0.0986-0.0000 ( 5225 PWs) bands (ev): -20.7314 -20.7314 -20.6472 -20.6472 -9.2617 -9.2617 -7.3758 -7.3758 -7.1929 -7.1929 -5.5404 -5.5404 -5.2980 -5.2980 -5.1177 -5.1177 -5.0688 -5.0688 2.2879 2.2879 2.5893 2.5893 3.0220 3.0220 3.5411 3.5411 4.1477 4.1477 5.8601 5.8601 9.4864 9.4864 9.5502 9.5502 9.7079 9.7079 9.9056 9.9056 k = 0.1829 0.1056-0.0000 ( 5227 PWs) bands (ev): -20.7294 -20.7294 -20.6469 -20.6469 -9.2577 -9.2577 -7.3819 -7.3819 -7.1983 -7.1983 -5.5467 -5.5467 -5.3107 -5.3107 -5.1241 -5.1241 -5.0706 -5.0706 2.2867 2.2867 2.5769 2.5769 3.0175 3.0175 3.5818 3.5818 4.1520 4.1520 5.7908 5.7908 9.5108 9.5108 9.5858 9.5858 9.7527 9.7527 9.9636 9.9636 k = 0.1951 0.1127-0.0000 ( 5230 PWs) bands (ev): -20.7272 -20.7272 -20.6465 -20.6465 -9.2536 -9.2536 -7.3881 -7.3881 -7.2041 -7.2041 -5.5530 -5.5530 -5.3235 -5.3235 -5.1315 -5.1315 -5.0723 -5.0723 2.2828 2.2828 2.5671 2.5671 3.0125 3.0125 3.6230 3.6230 4.1580 4.1580 5.7221 5.7221 9.5352 9.5352 9.6171 9.6171 9.7975 9.7975 10.0240 10.0240 k = 0.2073 0.1197-0.0000 ( 5228 PWs) bands (ev): -20.7250 -20.7250 -20.6462 -20.6462 -9.2494 -9.2494 -7.3943 -7.3943 -7.2101 -7.2101 -5.5594 -5.5594 -5.3362 -5.3362 -5.1396 -5.1396 -5.0739 -5.0739 2.2764 2.2764 2.5598 2.5598 3.0070 3.0070 3.6644 3.6644 4.1659 4.1659 5.6544 5.6544 9.5596 9.5596 9.6434 9.6434 9.8393 9.8393 10.0815 10.0815 k = 0.2195 0.1267-0.0000 ( 5236 PWs) bands (ev): -20.7228 -20.7228 -20.6459 -20.6459 -9.2451 -9.2451 -7.4004 -7.4004 -7.2164 -7.2164 -5.5657 -5.5657 -5.3489 -5.3489 -5.1485 -5.1485 -5.0754 -5.0754 2.2676 2.2676 2.5546 2.5546 3.0013 3.0013 3.7058 3.7058 4.1757 4.1757 5.5880 5.5880 9.5837 9.5837 9.6652 9.6652 9.8720 9.8720 10.1110 10.1110 k = 0.2317 0.1338-0.0000 ( 5220 PWs) bands (ev): -20.7204 -20.7204 -20.6457 -20.6457 -9.2409 -9.2409 -7.4064 -7.4064 -7.2229 -7.2229 -5.5719 -5.5719 -5.3614 -5.3614 -5.1581 -5.1581 -5.0769 -5.0769 2.2568 2.2568 2.5510 2.5510 2.9952 2.9952 3.7470 3.7470 4.1874 4.1874 5.5231 5.5231 9.6068 9.6068 9.6836 9.6836 9.8881 9.8881 10.1307 10.1307 k = 0.2439 0.1408-0.0000 ( 5224 PWs) bands (ev): -20.7180 -20.7180 -20.6454 -20.6454 -9.2366 -9.2366 -7.4123 -7.4123 -7.2295 -7.2295 -5.5780 -5.5780 -5.3737 -5.3737 -5.1681 -5.1681 -5.0784 -5.0784 2.2446 2.2446 2.5487 2.5487 2.9890 2.9890 3.7878 3.7878 4.2010 4.2010 5.4601 5.4601 9.6273 9.6273 9.7002 9.7002 9.8873 9.8873 10.1691 10.1691 k = 0.2561 0.1479-0.0000 ( 5224 PWs) bands (ev): -20.7156 -20.7156 -20.6452 -20.6452 -9.2324 -9.2324 -7.4180 -7.4180 -7.2363 -7.2363 -5.5839 -5.5839 -5.3858 -5.3858 -5.1786 -5.1786 -5.0799 -5.0799 2.2312 2.2312 2.5473 2.5473 2.9825 2.9825 3.8281 3.8281 4.2161 4.2161 5.3993 5.3993 9.6432 9.6432 9.7170 9.7170 9.8777 9.8777 10.2230 10.2230 k = 0.2683 0.1549-0.0000 ( 5220 PWs) bands (ev): -20.7131 -20.7131 -20.6451 -20.6451 -9.2282 -9.2282 -7.4234 -7.4234 -7.2433 -7.2433 -5.5895 -5.5895 -5.3976 -5.3976 -5.1894 -5.1894 -5.0815 -5.0815 2.2172 2.2172 2.5462 2.5462 2.9759 2.9759 3.8675 3.8675 4.2328 4.2328 5.3407 5.3407 9.6524 9.6524 9.7355 9.7355 9.8674 9.8674 10.2865 10.2865 k = 0.2805 0.1619-0.0000 ( 5214 PWs) bands (ev): -20.7107 -20.7107 -20.6449 -20.6449 -9.2240 -9.2240 -7.4286 -7.4286 -7.2503 -7.2503 -5.5949 -5.5949 -5.4090 -5.4090 -5.2006 -5.2006 -5.0830 -5.0830 2.2029 2.2029 2.5454 2.5454 2.9693 2.9693 3.9059 3.9059 4.2508 4.2508 5.2846 5.2846 9.6538 9.6538 9.7555 9.7555 9.8615 9.8615 10.3558 10.3558 k = 0.2927 0.1690-0.0000 ( 5214 PWs) bands (ev): -20.7082 -20.7082 -20.6448 -20.6448 -9.2200 -9.2200 -7.4334 -7.4334 -7.2573 -7.2573 -5.6001 -5.6001 -5.4200 -5.4200 -5.2119 -5.2119 -5.0845 -5.0845 2.1885 2.1885 2.5446 2.5446 2.9626 2.9626 3.9431 3.9431 4.2698 4.2698 5.2312 5.2312 9.6486 9.6486 9.7759 9.7759 9.8627 9.8627 10.4289 10.4289 k = 0.3049 0.1760-0.0000 ( 5218 PWs) bands (ev): -20.7057 -20.7057 -20.6448 -20.6448 -9.2161 -9.2161 -7.4380 -7.4380 -7.2644 -7.2644 -5.6049 -5.6049 -5.4305 -5.4305 -5.2233 -5.2233 -5.0860 -5.0860 2.1744 2.1744 2.5437 2.5437 2.9559 2.9559 3.9789 3.9789 4.2897 4.2897 5.1806 5.1806 9.6385 9.6385 9.7955 9.7955 9.8713 9.8713 10.5043 10.5043 k = 0.3171 0.1831-0.0000 ( 5214 PWs) bands (ev): -20.7032 -20.7032 -20.6448 -20.6448 -9.2124 -9.2124 -7.4422 -7.4422 -7.2714 -7.2714 -5.6093 -5.6093 -5.4406 -5.4406 -5.2348 -5.2348 -5.0875 -5.0875 2.1606 2.1606 2.5426 2.5426 2.9493 2.9493 4.0129 4.0129 4.3102 4.3102 5.1328 5.1328 9.6259 9.6259 9.8137 9.8137 9.8863 9.8863 10.5813 10.5813 k = 0.3293 0.1901-0.0000 ( 5210 PWs) bands (ev): -20.7008 -20.7008 -20.6449 -20.6449 -9.2088 -9.2088 -7.4460 -7.4460 -7.2783 -7.2783 -5.6135 -5.6135 -5.4501 -5.4501 -5.2462 -5.2462 -5.0890 -5.0890 2.1473 2.1473 2.5414 2.5414 2.9429 2.9429 4.0450 4.0450 4.3313 4.3313 5.0880 5.0880 9.6125 9.6125 9.8309 9.8309 9.9056 9.9056 10.6587 10.6587 k = 0.3415 0.1971-0.0000 ( 5204 PWs) bands (ev): -20.6984 -20.6984 -20.6450 -20.6450 -9.2054 -9.2054 -7.4494 -7.4494 -7.2851 -7.2851 -5.6172 -5.6172 -5.4591 -5.4591 -5.2575 -5.2575 -5.0904 -5.0904 2.1347 2.1347 2.5399 2.5399 2.9366 2.9366 4.0749 4.0749 4.3527 4.3527 5.0462 5.0462 9.5996 9.5996 9.8477 9.8477 9.9272 9.9272 10.7354 10.7354 k = 0.3537 0.2042-0.0000 ( 5202 PWs) bands (ev): -20.6961 -20.6961 -20.6451 -20.6451 -9.2022 -9.2022 -7.4525 -7.4525 -7.2916 -7.2916 -5.6206 -5.6206 -5.4675 -5.4675 -5.2685 -5.2685 -5.0918 -5.0918 2.1227 2.1227 2.5382 2.5382 2.9305 2.9305 4.1022 4.1022 4.3745 4.3745 5.0073 5.0073 9.5881 9.5881 9.8642 9.8642 9.9496 9.9496 10.8095 10.8095 k = 0.3659 0.2112-0.0000 ( 5194 PWs) bands (ev): -20.6938 -20.6938 -20.6454 -20.6454 -9.1993 -9.1993 -7.4552 -7.4552 -7.2980 -7.2980 -5.6236 -5.6236 -5.4752 -5.4752 -5.2791 -5.2791 -5.0931 -5.0931 2.1116 2.1116 2.5365 2.5365 2.9247 2.9247 4.1268 4.1268 4.3966 4.3966 4.9712 4.9712 9.5785 9.5785 9.8804 9.8804 9.9719 9.9719 10.8778 10.8778 k = 0.3780 0.2183-0.0000 ( 5194 PWs) bands (ev): -20.6917 -20.6917 -20.6456 -20.6456 -9.1965 -9.1965 -7.4575 -7.4575 -7.3040 -7.3040 -5.6263 -5.6263 -5.4823 -5.4823 -5.2893 -5.2893 -5.0944 -5.0944 2.1013 2.1013 2.5347 2.5347 2.9192 2.9192 4.1484 4.1484 4.4191 4.4191 4.9379 4.9379 9.5709 9.5709 9.8960 9.8960 9.9934 9.9934 10.9349 10.9349 k = 0.3902 0.2253-0.0000 ( 5188 PWs) bands (ev): -20.6896 -20.6896 -20.6459 -20.6459 -9.1940 -9.1940 -7.4595 -7.4595 -7.3097 -7.3097 -5.6287 -5.6287 -5.4887 -5.4887 -5.2990 -5.2990 -5.0955 -5.0955 2.0919 2.0919 2.5328 2.5328 2.9141 2.9141 4.1669 4.1669 4.4418 4.4418 4.9071 4.9071 9.5654 9.5654 9.9105 9.9105 10.0136 10.0136 10.9745 10.9745 k = 0.4024 0.2323-0.0000 ( 5190 PWs) bands (ev): -20.6877 -20.6877 -20.6462 -20.6462 -9.1917 -9.1917 -7.4612 -7.4612 -7.3150 -7.3150 -5.6307 -5.6307 -5.4944 -5.4944 -5.3081 -5.3081 -5.0966 -5.0966 2.0835 2.0835 2.5310 2.5310 2.9095 2.9095 4.1823 4.1823 4.4649 4.4649 4.8787 4.8787 9.5620 9.5620 9.9236 9.9236 10.0322 10.0322 10.9958 10.9958 k = 0.4146 0.2394-0.0000 ( 5180 PWs) bands (ev): -20.6859 -20.6859 -20.6466 -20.6466 -9.1897 -9.1897 -7.4625 -7.4625 -7.3199 -7.3199 -5.6324 -5.6324 -5.4994 -5.4994 -5.3164 -5.3164 -5.0976 -5.0976 2.0760 2.0760 2.5293 2.5293 2.9053 2.9053 4.1949 4.1949 4.4880 4.4880 4.8524 4.8524 9.5604 9.5604 9.9348 9.9348 10.0489 10.0489 11.0054 11.0054 k = 0.4268 0.2464-0.0000 ( 5190 PWs) bands (ev): -20.6842 -20.6842 -20.6469 -20.6469 -9.1879 -9.1879 -7.4636 -7.4636 -7.3243 -7.3243 -5.6338 -5.6338 -5.5037 -5.5037 -5.3238 -5.3238 -5.0984 -5.0984 2.0694 2.0694 2.5277 2.5277 2.9015 2.9015 4.2048 4.2048 4.5109 4.5109 4.8281 4.8281 9.5603 9.5603 9.9440 9.9440 10.0636 10.0636 11.0100 11.0100 k = 0.4390 0.2535-0.0000 ( 5190 PWs) bands (ev): -20.6828 -20.6828 -20.6473 -20.6473 -9.1864 -9.1864 -7.4644 -7.4644 -7.3281 -7.3281 -5.6349 -5.6349 -5.5074 -5.5074 -5.3303 -5.3303 -5.0991 -5.0991 2.0639 2.0639 2.5263 2.5263 2.8983 2.8983 4.2123 4.2123 4.5334 4.5334 4.8054 4.8054 9.5614 9.5614 9.9510 9.9510 10.0760 10.0760 11.0134 11.0134 k = 0.4512 0.2605-0.0000 ( 5200 PWs) bands (ev): -20.6816 -20.6816 -20.6476 -20.6476 -9.1852 -9.1852 -7.4650 -7.4650 -7.3312 -7.3312 -5.6358 -5.6358 -5.5103 -5.5103 -5.3357 -5.3357 -5.0997 -5.0997 2.0593 2.0593 2.5252 2.5252 2.8957 2.8957 4.2179 4.2179 4.5549 4.5549 4.7846 4.7846 9.5631 9.5631 9.9561 9.9561 10.0862 10.0862 11.0168 11.0168 k = 0.4634 0.2676-0.0000 ( 5214 PWs) bands (ev): -20.6806 -20.6806 -20.6479 -20.6479 -9.1842 -9.1842 -7.4655 -7.4655 -7.3338 -7.3338 -5.6365 -5.6365 -5.5126 -5.5126 -5.3401 -5.3401 -5.1002 -5.1002 2.0557 2.0557 2.5242 2.5242 2.8936 2.8936 4.2219 4.2219 4.5747 4.5747 4.7658 4.7658 9.5651 9.5651 9.9594 9.9594 10.0941 10.0941 11.0204 11.0204 k = 0.4756 0.2746-0.0000 ( 5210 PWs) bands (ev): -20.6799 -20.6799 -20.6481 -20.6481 -9.1836 -9.1836 -7.4658 -7.4658 -7.3356 -7.3356 -5.6370 -5.6370 -5.5142 -5.5142 -5.3432 -5.3432 -5.1006 -5.1006 2.0532 2.0532 2.5235 2.5235 2.8921 2.8921 4.2245 4.2245 4.5916 4.5916 4.7500 4.7500 9.5669 9.5669 9.9614 9.9614 10.0998 10.0998 11.0237 11.0237 k = 0.4878 0.2816-0.0000 ( 5214 PWs) bands (ev): -20.6794 -20.6794 -20.6483 -20.6483 -9.1831 -9.1831 -7.4659 -7.4659 -7.3367 -7.3367 -5.6373 -5.6373 -5.5151 -5.5151 -5.3451 -5.3451 -5.1008 -5.1008 2.0517 2.0517 2.5231 2.5231 2.8912 2.8912 4.2259 4.2259 4.6035 4.6035 4.7388 4.7388 9.5681 9.5681 9.9624 9.9624 10.1032 10.1032 11.0261 11.0261 k = 0.5000 0.2887-0.0000 ( 5222 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1830 -9.1830 -7.4660 -7.4660 -7.3371 -7.3371 -5.6374 -5.6374 -5.5155 -5.5155 -5.3458 -5.3458 -5.1008 -5.1008 2.0512 2.0512 2.5229 2.5229 2.8909 2.8909 4.2264 4.2264 4.6079 4.6079 4.7346 4.7346 9.5686 9.5686 9.9627 9.9627 10.1043 10.1043 11.0270 11.0270 k = 0.5000 0.2887-0.0000 ( 5222 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1830 -9.1830 -7.4660 -7.4660 -7.3371 -7.3371 -5.6374 -5.6374 -5.5155 -5.5155 -5.3458 -5.3458 -5.1008 -5.1008 2.0512 2.0512 2.5229 2.5229 2.8909 2.8909 4.2264 4.2264 4.6079 4.6079 4.7346 4.7346 9.5686 9.5686 9.9627 9.9627 10.1043 10.1043 11.0270 11.0270 k = 0.4931 0.3007-0.0000 ( 5216 PWs) bands (ev): -20.6792 -20.6792 -20.6483 -20.6483 -9.1830 -9.1830 -7.4660 -7.4660 -7.3372 -7.3372 -5.6374 -5.6374 -5.5154 -5.5154 -5.3459 -5.3459 -5.1014 -5.1014 2.0519 2.0519 2.5233 2.5233 2.8900 2.8900 4.2278 4.2278 4.6077 4.6077 4.7342 4.7342 9.5687 9.5687 9.9623 9.9623 10.0999 10.0999 11.0279 11.0279 k = 0.4861 0.3127-0.0000 ( 5204 PWs) bands (ev): -20.6791 -20.6791 -20.6484 -20.6484 -9.1828 -9.1828 -7.4659 -7.4659 -7.3374 -7.3374 -5.6375 -5.6375 -5.5152 -5.5152 -5.3462 -5.3462 -5.1032 -5.1032 2.0542 2.0542 2.5244 2.5244 2.8873 2.8873 4.2320 4.2320 4.6070 4.6070 4.7330 4.7330 9.5689 9.5689 9.9607 9.9607 10.0875 10.0875 11.0304 11.0304 k = 0.4792 0.3248-0.0000 ( 5188 PWs) bands (ev): -20.6789 -20.6789 -20.6484 -20.6484 -9.1826 -9.1826 -7.4658 -7.4658 -7.3377 -7.3377 -5.6376 -5.6376 -5.5148 -5.5148 -5.3467 -5.3467 -5.1061 -5.1061 2.0578 2.0578 2.5263 2.5263 2.8829 2.8829 4.2389 4.2389 4.6059 4.6059 4.7312 4.7312 9.5686 9.5686 9.9574 9.9574 10.0696 10.0696 11.0342 11.0342 k = 0.4722 0.3368-0.0000 ( 5188 PWs) bands (ev): -20.6786 -20.6786 -20.6485 -20.6485 -9.1822 -9.1822 -7.4656 -7.4656 -7.3382 -7.3382 -5.6379 -5.6379 -5.5143 -5.5143 -5.3474 -5.3474 -5.1102 -5.1102 2.0629 2.0629 2.5288 2.5288 2.8767 2.8767 4.2484 4.2484 4.6043 4.6043 4.7286 4.7286 9.5669 9.5669 9.9509 9.9509 10.0502 10.0502 11.0383 11.0383 k = 0.4653 0.3488-0.0000 ( 5184 PWs) bands (ev): -20.6782 -20.6782 -20.6486 -20.6486 -9.1818 -9.1818 -7.4654 -7.4654 -7.3389 -7.3389 -5.6383 -5.6383 -5.5135 -5.5135 -5.3482 -5.3482 -5.1154 -5.1154 2.0694 2.0694 2.5319 2.5319 2.8690 2.8690 4.2604 4.2604 4.6023 4.6023 4.7253 4.7253 9.5625 9.5625 9.9399 9.9399 10.0334 10.0334 11.0396 11.0396 k = 0.4583 0.3608-0.0000 ( 5182 PWs) bands (ev): -20.6777 -20.6777 -20.6488 -20.6488 -9.1813 -9.1813 -7.4651 -7.4651 -7.3396 -7.3396 -5.6388 -5.6388 -5.5124 -5.5124 -5.3492 -5.3492 -5.1215 -5.1215 2.0770 2.0770 2.5356 2.5356 2.8599 2.8599 4.2746 4.2746 4.5999 4.5999 4.7216 4.7216 9.5540 9.5540 9.9253 9.9253 10.0210 10.0210 11.0227 11.0227 k = 0.4514 0.3729-0.0000 ( 5184 PWs) bands (ev): -20.6771 -20.6771 -20.6490 -20.6490 -9.1808 -9.1808 -7.4648 -7.4648 -7.3405 -7.3405 -5.6394 -5.6394 -5.5111 -5.5111 -5.3503 -5.3503 -5.1287 -5.1287 2.0858 2.0858 2.5397 2.5397 2.8494 2.8494 4.2909 4.2909 4.5971 4.5971 4.7174 4.7174 9.5403 9.5403 9.9100 9.9100 10.0119 10.0119 10.9711 10.9711 k = 0.4444 0.3849-0.0000 ( 5180 PWs) bands (ev): -20.6765 -20.6765 -20.6492 -20.6492 -9.1801 -9.1801 -7.4644 -7.4644 -7.3415 -7.3415 -5.6403 -5.6403 -5.5094 -5.5094 -5.3516 -5.3516 -5.1367 -5.1367 2.0956 2.0956 2.5442 2.5442 2.8379 2.8379 4.3089 4.3089 4.5939 4.5939 4.7128 4.7128 9.5210 9.5210 9.8972 9.8972 10.0034 10.0034 10.9113 10.9113 k = 0.4375 0.3969-0.0000 ( 5186 PWs) bands (ev): -20.6757 -20.6757 -20.6494 -20.6494 -9.1795 -9.1795 -7.4640 -7.4640 -7.3427 -7.3427 -5.6413 -5.6413 -5.5073 -5.5073 -5.3529 -5.3529 -5.1455 -5.1455 2.1063 2.1063 2.5489 2.5489 2.8255 2.8255 4.3284 4.3284 4.5905 4.5905 4.7080 4.7080 9.4966 9.4966 9.8885 9.8885 9.9931 9.9931 10.8570 10.8570 k = 0.4306 0.4090-0.0000 ( 5194 PWs) bands (ev): -20.6749 -20.6749 -20.6497 -20.6497 -9.1787 -9.1787 -7.4635 -7.4635 -7.3439 -7.3439 -5.6426 -5.6426 -5.5047 -5.5047 -5.3543 -5.3543 -5.1550 -5.1550 2.1177 2.1177 2.5536 2.5536 2.8124 2.8124 4.3490 4.3490 4.5868 4.5868 4.7032 4.7032 9.4686 9.4686 9.8838 9.8838 9.9790 9.9790 10.8123 10.8123 k = 0.4236 0.4210-0.0000 ( 5190 PWs) bands (ev): -20.6741 -20.6741 -20.6500 -20.6500 -9.1780 -9.1780 -7.4631 -7.4631 -7.3453 -7.3453 -5.6440 -5.6440 -5.5017 -5.5017 -5.3558 -5.3558 -5.1650 -5.1650 2.1296 2.1296 2.5582 2.5582 2.7990 2.7990 4.3704 4.3704 4.5830 4.5830 4.6983 4.6983 9.4391 9.4391 9.8816 9.8816 9.9601 9.9601 10.7797 10.7797 k = 0.4167 0.4330-0.0000 ( 5180 PWs) bands (ev): -20.6732 -20.6732 -20.6504 -20.6504 -9.1772 -9.1772 -7.4625 -7.4625 -7.3467 -7.3467 -5.6456 -5.6456 -5.4983 -5.4983 -5.3574 -5.3574 -5.1755 -5.1755 2.1420 2.1420 2.5624 2.5624 2.7855 2.7855 4.3922 4.3922 4.5790 4.5790 4.6937 4.6937 9.4098 9.4098 9.8794 9.8794 9.9368 9.9368 10.7603 10.7603 k = 0.4097 0.4450-0.0000 ( 5178 PWs) bands (ev): -20.6722 -20.6722 -20.6508 -20.6508 -9.1764 -9.1764 -7.4620 -7.4620 -7.3482 -7.3482 -5.6474 -5.6474 -5.4943 -5.4943 -5.3591 -5.3591 -5.1862 -5.1862 2.1545 2.1545 2.5661 2.5661 2.7722 2.7722 4.4139 4.4139 4.5750 4.5750 4.6893 4.6893 9.3823 9.3823 9.8701 9.8701 9.9154 9.9154 10.7547 10.7547 k = 0.4028 0.4571-0.0000 ( 5184 PWs) bands (ev): -20.6712 -20.6712 -20.6513 -20.6513 -9.1756 -9.1756 -7.4614 -7.4614 -7.3498 -7.3498 -5.6493 -5.6493 -5.4900 -5.4900 -5.3609 -5.3609 -5.1971 -5.1971 2.1671 2.1671 2.5689 2.5689 2.7596 2.7596 4.4352 4.4352 4.5710 4.5710 4.6853 4.6853 9.3580 9.3580 9.8430 9.8430 9.9068 9.9068 10.7622 10.7622 k = 0.3958 0.4691-0.0000 ( 5190 PWs) bands (ev): -20.6701 -20.6701 -20.6518 -20.6518 -9.1748 -9.1748 -7.4609 -7.4609 -7.3513 -7.3513 -5.6512 -5.6512 -5.4852 -5.4852 -5.3629 -5.3629 -5.2078 -5.2078 2.1795 2.1795 2.5707 2.5707 2.7480 2.7480 4.4555 4.4555 4.5672 4.5672 4.6818 4.6818 9.3379 9.3379 9.8030 9.8030 9.9066 9.9066 10.7817 10.7817 k = 0.3889 0.4811-0.0000 ( 5206 PWs) bands (ev): -20.6690 -20.6690 -20.6524 -20.6524 -9.1741 -9.1741 -7.4603 -7.4603 -7.3529 -7.3529 -5.6532 -5.6532 -5.4800 -5.4800 -5.3652 -5.3652 -5.2182 -5.2182 2.1916 2.1916 2.5713 2.5713 2.7376 2.7376 4.4745 4.4745 4.5636 4.5636 4.6789 4.6789 9.3226 9.3226 9.7574 9.7574 9.9089 9.9089 10.8116 10.8116 k = 0.3819 0.4932-0.0000 ( 5208 PWs) bands (ev): -20.6679 -20.6679 -20.6530 -20.6530 -9.1734 -9.1734 -7.4597 -7.4597 -7.3544 -7.3544 -5.6551 -5.6551 -5.4745 -5.4745 -5.3678 -5.3678 -5.2280 -5.2280 2.2031 2.2031 2.5706 2.5706 2.7288 2.7288 4.4917 4.4917 4.5605 4.5605 4.6766 4.6766 9.3128 9.3128 9.7095 9.7095 9.9118 9.9118 10.8503 10.8503 k = 0.3750 0.5052-0.0000 ( 5198 PWs) bands (ev): -20.6667 -20.6667 -20.6537 -20.6537 -9.1728 -9.1728 -7.4592 -7.4592 -7.3559 -7.3559 -5.6569 -5.6569 -5.4687 -5.4687 -5.3708 -5.3708 -5.2370 -5.2370 2.2137 2.2137 2.5688 2.5688 2.7217 2.7217 4.5068 4.5068 4.5578 4.5578 4.6750 4.6750 9.3088 9.3088 9.6609 9.6609 9.9147 9.9147 10.8961 10.8961 k = 0.3681 0.5172-0.0000 ( 5190 PWs) bands (ev): -20.6655 -20.6655 -20.6545 -20.6545 -9.1722 -9.1722 -7.4587 -7.4587 -7.3573 -7.3573 -5.6585 -5.6585 -5.4628 -5.4628 -5.3742 -5.3742 -5.2450 -5.2450 2.2232 2.2232 2.5661 2.5661 2.7162 2.7162 4.5192 4.5192 4.5560 4.5560 4.6741 4.6741 9.3108 9.3108 9.6129 9.6129 9.9175 9.9175 10.9471 10.9471 k = 0.3611 0.5292-0.0000 ( 5198 PWs) bands (ev): -20.6643 -20.6643 -20.6554 -20.6554 -9.1717 -9.1717 -7.4583 -7.4583 -7.3585 -7.3585 -5.6600 -5.6600 -5.4569 -5.4569 -5.3781 -5.3781 -5.2517 -5.2517 2.2314 2.2314 2.5629 2.5629 2.7121 2.7121 4.5285 4.5285 4.5552 4.5552 4.6737 4.6737 9.3188 9.3188 9.5665 9.5665 9.9200 9.9200 11.0008 11.0008 k = 0.3542 0.5413-0.0000 ( 5192 PWs) bands (ev): -20.6631 -20.6631 -20.6563 -20.6563 -9.1713 -9.1713 -7.4579 -7.4579 -7.3595 -7.3595 -5.6612 -5.6612 -5.4512 -5.4512 -5.3822 -5.3822 -5.2569 -5.2569 2.2380 2.2380 2.5597 2.5597 2.7094 2.7094 4.5345 4.5345 4.5558 4.5558 4.6737 4.6737 9.3327 9.3327 9.5224 9.5224 9.9221 9.9221 11.0539 11.0539 k = 0.3472 0.5533-0.0000 ( 5194 PWs) bands (ev): -20.6619 -20.6619 -20.6573 -20.6573 -9.1710 -9.1710 -7.4576 -7.4576 -7.3603 -7.3603 -5.6621 -5.6621 -5.4463 -5.4463 -5.3862 -5.3862 -5.2606 -5.2606 2.2428 2.2428 2.5570 2.5570 2.7076 2.7076 4.5376 4.5376 4.5573 4.5573 4.6740 4.6740 9.3524 9.3524 9.4812 9.4812 9.9237 9.9237 11.1010 11.1010 k = 0.3403 0.5653-0.0000 ( 5190 PWs) bands (ev): -20.6607 -20.6607 -20.6583 -20.6583 -9.1708 -9.1708 -7.4574 -7.4574 -7.3608 -7.3608 -5.6626 -5.6626 -5.4427 -5.4427 -5.3894 -5.3894 -5.2628 -5.2628 2.2457 2.2457 2.5553 2.5553 2.7066 2.7066 4.5389 4.5389 4.5587 4.5587 4.6743 4.6743 9.3771 9.3771 9.4436 9.4436 9.9248 9.9248 11.1344 11.1344 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1707 -9.1707 -7.4574 -7.4574 -7.3610 -7.3610 -5.6628 -5.6628 -5.4413 -5.4413 -5.3906 -5.3906 -5.2634 -5.2634 2.2466 2.2466 2.5546 2.5546 2.7063 2.7063 4.5392 4.5392 4.5592 4.5592 4.6744 4.6744 9.4004 9.4004 9.4161 9.4161 9.9251 9.9251 11.1463 11.1463 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1707 -9.1707 -7.4574 -7.4574 -7.3610 -7.3610 -5.6628 -5.6628 -5.4413 -5.4413 -5.3906 -5.3906 -5.2634 -5.2634 2.2466 2.2466 2.5546 2.5546 2.7063 2.7063 4.5392 4.5392 4.5592 4.5592 4.6744 4.6744 9.4004 9.4004 9.4161 9.4161 9.9251 9.9251 11.1463 11.1463 k = 0.3264 0.5653-0.0000 ( 5194 PWs) bands (ev): -20.6607 -20.6607 -20.6583 -20.6583 -9.1708 -9.1708 -7.4574 -7.4574 -7.3608 -7.3608 -5.6626 -5.6626 -5.4427 -5.4427 -5.3892 -5.3892 -5.2628 -5.2628 2.2457 2.2457 2.5552 2.5552 2.7066 2.7066 4.5388 4.5388 4.5587 4.5587 4.6743 4.6743 9.3768 9.3768 9.4438 9.4438 9.9248 9.9248 11.1353 11.1353 k = 0.3194 0.5533-0.0000 ( 5200 PWs) bands (ev): -20.6620 -20.6620 -20.6571 -20.6571 -9.1710 -9.1710 -7.4576 -7.4576 -7.3602 -7.3602 -5.6620 -5.6620 -5.4467 -5.4467 -5.3853 -5.3853 -5.2610 -5.2610 2.2431 2.2431 2.5569 2.5569 2.7076 2.7076 4.5373 4.5373 4.5574 4.5574 4.6741 4.6741 9.3508 9.3508 9.4816 9.4816 9.9237 9.9237 11.1067 11.1067 k = 0.3125 0.5413-0.0000 ( 5196 PWs) bands (ev): -20.6634 -20.6634 -20.6560 -20.6560 -9.1714 -9.1714 -7.4579 -7.4579 -7.3592 -7.3592 -5.6610 -5.6610 -5.4523 -5.4523 -5.3795 -5.3795 -5.2581 -5.2581 2.2391 2.2391 2.5595 2.5595 2.7093 2.7093 4.5338 4.5338 4.5557 4.5557 4.6741 4.6741 9.3288 9.3288 9.5226 9.5226 9.9219 9.9219 11.0670 11.0670 k = 0.3056 0.5292-0.0000 ( 5196 PWs) bands (ev): -20.6649 -20.6649 -20.6549 -20.6549 -9.1719 -9.1719 -7.4583 -7.4583 -7.3577 -7.3577 -5.6597 -5.6597 -5.4587 -5.4587 -5.3725 -5.3725 -5.2543 -5.2543 2.2340 2.2340 2.5626 2.5626 2.7120 2.7120 4.5279 4.5279 4.5537 4.5537 4.6748 4.6748 9.3110 9.3110 9.5655 9.5655 9.9198 9.9198 11.0209 11.0209 k = 0.2986 0.5172-0.0000 ( 5200 PWs) bands (ev): -20.6664 -20.6664 -20.6539 -20.6539 -9.1726 -9.1726 -7.4587 -7.4587 -7.3558 -7.3558 -5.6580 -5.6580 -5.4653 -5.4653 -5.3646 -5.3646 -5.2497 -5.2497 2.2282 2.2282 2.5658 2.5658 2.7157 2.7157 4.5193 4.5193 4.5512 4.5512 4.6769 4.6769 9.2974 9.2974 9.6091 9.6091 9.9179 9.9179 10.9710 10.9710 k = 0.2917 0.5052-0.0000 ( 5192 PWs) bands (ev): -20.6681 -20.6681 -20.6529 -20.6529 -9.1734 -9.1734 -7.4592 -7.4592 -7.3535 -7.3535 -5.6559 -5.6559 -5.4718 -5.4718 -5.3562 -5.3562 -5.2445 -5.2445 2.2219 2.2219 2.5688 2.5688 2.7207 2.7207 4.5080 4.5080 4.5473 4.5473 4.6811 4.6811 9.2882 9.2882 9.6518 9.6518 9.9171 9.9171 10.9188 10.9188 k = 0.2847 0.4932-0.0000 ( 5192 PWs) bands (ev): -20.6698 -20.6698 -20.6519 -20.6519 -9.1745 -9.1745 -7.4597 -7.4597 -7.3506 -7.3506 -5.6536 -5.6536 -5.4778 -5.4778 -5.3475 -5.3475 -5.2387 -5.2387 2.2154 2.2154 2.5714 2.5714 2.7270 2.7270 4.4941 4.4941 4.5416 4.5416 4.6879 4.6879 9.2831 9.2831 9.6912 9.6912 9.9191 9.9191 10.8654 10.8654 k = 0.2778 0.4811-0.0000 ( 5186 PWs) bands (ev): -20.6716 -20.6716 -20.6510 -20.6510 -9.1757 -9.1757 -7.4601 -7.4601 -7.3474 -7.3474 -5.6509 -5.6509 -5.4830 -5.4830 -5.3384 -5.3384 -5.2324 -5.2324 2.2091 2.2091 2.5733 2.5733 2.7346 2.7346 4.4778 4.4778 4.5338 4.5338 4.6978 4.6978 9.2820 9.2820 9.7245 9.7245 9.9263 9.9263 10.8113 10.8113 k = 0.2708 0.4691-0.0000 ( 5190 PWs) bands (ev): -20.6735 -20.6735 -20.6501 -20.6501 -9.1771 -9.1771 -7.4604 -7.4604 -7.3437 -7.3437 -5.6481 -5.6481 -5.4874 -5.4874 -5.3291 -5.3291 -5.2258 -5.2258 2.2030 2.2030 2.5746 2.5746 2.7436 2.7436 4.4591 4.4591 4.5238 4.5238 4.7108 4.7108 9.2849 9.2849 9.7488 9.7488 9.9411 9.9411 10.7571 10.7571 k = 0.2639 0.4571-0.0000 ( 5193 PWs) bands (ev): -20.6755 -20.6755 -20.6493 -20.6493 -9.1787 -9.1787 -7.4606 -7.4606 -7.3396 -7.3396 -5.6452 -5.6452 -5.4908 -5.4908 -5.3197 -5.3197 -5.2188 -5.2188 2.1975 2.1975 2.5752 2.5752 2.7536 2.7536 4.4380 4.4380 4.5118 4.5118 4.7269 4.7269 9.2914 9.2914 9.7628 9.7628 9.9642 9.9642 10.7030 10.7030 k = 0.2569 0.4450-0.0000 ( 5187 PWs) bands (ev): -20.6775 -20.6775 -20.6486 -20.6486 -9.1805 -9.1805 -7.4606 -7.4606 -7.3352 -7.3352 -5.6422 -5.6422 -5.4931 -5.4931 -5.3101 -5.3101 -5.2116 -5.2116 2.1927 2.1927 2.5753 2.5753 2.7647 2.7647 4.4148 4.4148 4.4981 4.4981 4.7460 4.7460 9.3012 9.3012 9.7684 9.7684 9.9936 9.9936 10.6494 10.6494 k = 0.2500 0.4330-0.0000 ( 5181 PWs) bands (ev): -20.6797 -20.6797 -20.6479 -20.6479 -9.1825 -9.1825 -7.4604 -7.4604 -7.3304 -7.3304 -5.6391 -5.6391 -5.4942 -5.4942 -5.3003 -5.3003 -5.2042 -5.2042 2.1887 2.1887 2.5748 2.5748 2.7765 2.7765 4.3894 4.3894 4.4827 4.4827 4.7681 4.7681 9.3141 9.3141 9.7685 9.7685 10.0259 10.0259 10.5965 10.5965 k = 0.2431 0.4210-0.0000 ( 5189 PWs) bands (ev): -20.6819 -20.6819 -20.6473 -20.6473 -9.1847 -9.1847 -7.4599 -7.4599 -7.3252 -7.3252 -5.6360 -5.6360 -5.4940 -5.4940 -5.2905 -5.2905 -5.1967 -5.1967 2.1856 2.1856 2.5740 2.5740 2.7890 2.7890 4.3621 4.3621 4.4660 4.4660 4.7929 4.7929 9.3297 9.3297 9.7655 9.7655 10.0582 10.0582 10.5446 10.5446 k = 0.2361 0.4090-0.0000 ( 5197 PWs) bands (ev): -20.6841 -20.6841 -20.6468 -20.6468 -9.1871 -9.1871 -7.4591 -7.4591 -7.3198 -7.3198 -5.6330 -5.6330 -5.4925 -5.4925 -5.2806 -5.2806 -5.1891 -5.1891 2.1836 2.1836 2.5730 2.5730 2.8019 2.8019 4.3329 4.3329 4.4482 4.4482 4.8205 4.8205 9.3475 9.3475 9.7612 9.7612 10.0882 10.0882 10.4938 10.4938 k = 0.2292 0.3969-0.0000 ( 5197 PWs) bands (ev): -20.6864 -20.6864 -20.6463 -20.6463 -9.1897 -9.1897 -7.4580 -7.4580 -7.3141 -7.3141 -5.6299 -5.6299 -5.4898 -5.4898 -5.2706 -5.2706 -5.1816 -5.1816 2.1826 2.1826 2.5718 2.5718 2.8151 2.8151 4.3019 4.3019 4.4293 4.4293 4.8509 4.8509 9.3672 9.3672 9.7567 9.7567 10.1144 10.1144 10.4444 10.4444 k = 0.2222 0.3849-0.0000 ( 5189 PWs) bands (ev): -20.6888 -20.6888 -20.6459 -20.6459 -9.1925 -9.1925 -7.4566 -7.4566 -7.3081 -7.3081 -5.6269 -5.6269 -5.4858 -5.4858 -5.2606 -5.2606 -5.1740 -5.1740 2.1827 2.1827 2.5705 2.5705 2.8285 2.8285 4.2694 4.2694 4.4097 4.4097 4.8839 4.8839 9.3883 9.3883 9.7527 9.7527 10.1355 10.1355 10.3963 10.3963 k = 0.2153 0.3729-0.0000 ( 5201 PWs) bands (ev): -20.6912 -20.6912 -20.6456 -20.6456 -9.1954 -9.1954 -7.4548 -7.4548 -7.3019 -7.3019 -5.6237 -5.6237 -5.4806 -5.4806 -5.2506 -5.2506 -5.1666 -5.1666 2.1841 2.1841 2.5691 2.5691 2.8418 2.8418 4.2353 4.2353 4.3895 4.3895 4.9195 4.9195 9.4103 9.4103 9.7497 9.7497 10.1504 10.1504 10.3498 10.3498 k = 0.2083 0.3608-0.0000 ( 5213 PWs) bands (ev): -20.6936 -20.6936 -20.6453 -20.6453 -9.1986 -9.1986 -7.4526 -7.4526 -7.2955 -7.2955 -5.6205 -5.6205 -5.4744 -5.4744 -5.2406 -5.2406 -5.1593 -5.1593 2.1866 2.1866 2.5677 2.5677 2.8551 2.8551 4.1998 4.1998 4.3690 4.3690 4.9578 4.9578 9.4327 9.4327 9.7480 9.7480 10.1583 10.1583 10.3050 10.3050 k = 0.2014 0.3488-0.0000 ( 5205 PWs) bands (ev): -20.6961 -20.6961 -20.6451 -20.6451 -9.2019 -9.2019 -7.4500 -7.4500 -7.2889 -7.2889 -5.6172 -5.6172 -5.4672 -5.4672 -5.2306 -5.2306 -5.1521 -5.1521 2.1903 2.1903 2.5664 2.5664 2.8683 2.8683 4.1630 4.1630 4.3483 4.3483 4.9986 4.9986 9.4550 9.4550 9.7476 9.7476 10.1586 10.1586 10.2619 10.2619 k = 0.1944 0.3368-0.0000 ( 5201 PWs) bands (ev): -20.6986 -20.6986 -20.6449 -20.6449 -9.2054 -9.2054 -7.4470 -7.4470 -7.2822 -7.2822 -5.6136 -5.6136 -5.4591 -5.4591 -5.2208 -5.2208 -5.1451 -5.1451 2.1951 2.1951 2.5650 2.5650 2.8812 2.8812 4.1250 4.1250 4.3276 4.3276 5.0421 5.0421 9.4767 9.4767 9.7487 9.7487 10.1508 10.1508 10.2208 10.2208 k = 0.1875 0.3248-0.0000 ( 5209 PWs) bands (ev): -20.7011 -20.7011 -20.6448 -20.6448 -9.2091 -9.2091 -7.4436 -7.4436 -7.2754 -7.2754 -5.6098 -5.6098 -5.4501 -5.4501 -5.2110 -5.2110 -5.1383 -5.1383 2.2011 2.2011 2.5635 2.5635 2.8938 2.8938 4.0859 4.0859 4.3072 4.3072 5.0880 5.0880 9.4974 9.4974 9.7511 9.7511 10.1349 10.1349 10.1818 10.1818 k = 0.1806 0.3127-0.0000 ( 5213 PWs) bands (ev): -20.7037 -20.7037 -20.6448 -20.6448 -9.2128 -9.2128 -7.4399 -7.4399 -7.2685 -7.2685 -5.6057 -5.6057 -5.4405 -5.4405 -5.2014 -5.2014 -5.1318 -5.1318 2.2080 2.2080 2.5621 2.5621 2.9061 2.9061 4.0459 4.0459 4.2873 4.2873 5.1365 5.1365 9.5166 9.5166 9.7545 9.7545 10.1115 10.1115 10.1449 10.1449 k = 0.1736 0.3007-0.0000 ( 5213 PWs) bands (ev): -20.7062 -20.7062 -20.6448 -20.6448 -9.2167 -9.2167 -7.4358 -7.4358 -7.2616 -7.2616 -5.6014 -5.6014 -5.4302 -5.4302 -5.1919 -5.1919 -5.1256 -5.1256 2.2159 2.2159 2.5608 2.5608 2.9180 2.9180 4.0050 4.0050 4.2680 4.2680 5.1873 5.1873 9.5340 9.5340 9.7584 9.7584 10.0822 10.0822 10.1093 10.1093 k = 0.1667 0.2887-0.0000 ( 5217 PWs) bands (ev): -20.7087 -20.7087 -20.6448 -20.6448 -9.2208 -9.2208 -7.4313 -7.4313 -7.2547 -7.2547 -5.5968 -5.5968 -5.4194 -5.4194 -5.1826 -5.1826 -5.1196 -5.1196 2.2245 2.2245 2.5594 2.5594 2.9295 2.9295 3.9634 3.9634 4.2497 4.2497 5.2406 5.2406 9.5490 9.5490 9.7621 9.7621 10.0493 10.0493 10.0737 10.0737 k = 0.1597 0.2766-0.0000 ( 5213 PWs) bands (ev): -20.7112 -20.7112 -20.6449 -20.6449 -9.2249 -9.2249 -7.4265 -7.4265 -7.2477 -7.2477 -5.5918 -5.5918 -5.4081 -5.4081 -5.1736 -5.1736 -5.1139 -5.1139 2.2338 2.2338 2.5583 2.5583 2.9406 2.9406 3.9212 3.9212 4.2325 4.2325 5.2961 5.2961 9.5615 9.5615 9.7645 9.7645 10.0139 10.0139 10.0380 10.0380 k = 0.1528 0.2646-0.0000 ( 5225 PWs) bands (ev): -20.7137 -20.7137 -20.6451 -20.6451 -9.2291 -9.2291 -7.4214 -7.4214 -7.2409 -7.2409 -5.5866 -5.5866 -5.3964 -5.3964 -5.1648 -5.1648 -5.1085 -5.1085 2.2434 2.2434 2.5574 2.5574 2.9513 2.9513 3.8785 3.8785 4.2165 4.2165 5.3537 5.3537 9.5712 9.5712 9.7643 9.7643 9.9758 9.9758 10.0039 10.0039 k = 0.1458 0.2526-0.0000 ( 5227 PWs) bands (ev): -20.7162 -20.7162 -20.6453 -20.6453 -9.2333 -9.2333 -7.4160 -7.4160 -7.2341 -7.2341 -5.5812 -5.5812 -5.3844 -5.3844 -5.1564 -5.1564 -5.1033 -5.1033 2.2530 2.2530 2.5570 2.5570 2.9614 2.9614 3.8355 3.8355 4.2019 4.2019 5.4135 5.4135 9.5776 9.5776 9.7598 9.7598 9.9349 9.9349 9.9725 9.9725 k = 0.1389 0.2406-0.0000 ( 5229 PWs) bands (ev): -20.7186 -20.7186 -20.6455 -20.6455 -9.2376 -9.2376 -7.4105 -7.4105 -7.2275 -7.2275 -5.5755 -5.5755 -5.3721 -5.3721 -5.1484 -5.1484 -5.0985 -5.0985 2.2623 2.2623 2.5573 2.5573 2.9711 2.9711 3.7923 3.7923 4.1889 4.1889 5.4751 5.4751 9.5806 9.5806 9.7493 9.7493 9.8921 9.8921 9.9438 9.9438 k = 0.1319 0.2285-0.0000 ( 5233 PWs) bands (ev): -20.7210 -20.7210 -20.6457 -20.6457 -9.2418 -9.2418 -7.4047 -7.4047 -7.2210 -7.2210 -5.5696 -5.5696 -5.3596 -5.3596 -5.1407 -5.1407 -5.0939 -5.0939 2.2710 2.2710 2.5587 2.5587 2.9803 2.9803 3.7490 3.7490 4.1775 4.1775 5.5385 5.5385 9.5800 9.5800 9.7312 9.7312 9.8485 9.8485 9.9173 9.9173 k = 0.1250 0.2165-0.0000 ( 5239 PWs) bands (ev): -20.7233 -20.7233 -20.6460 -20.6460 -9.2461 -9.2461 -7.3988 -7.3988 -7.2147 -7.2147 -5.5636 -5.5636 -5.3469 -5.3469 -5.1336 -5.1336 -5.0896 -5.0896 2.2785 2.2785 2.5616 2.5616 2.9889 2.9889 3.7058 3.7058 4.1677 4.1677 5.6034 5.6034 9.5757 9.5757 9.7052 9.7052 9.8052 9.8052 9.8923 9.8923 k = 0.1181 0.2045-0.0000 ( 5235 PWs) bands (ev): -20.7255 -20.7255 -20.6463 -20.6463 -9.2503 -9.2503 -7.3927 -7.3927 -7.2086 -7.2086 -5.5575 -5.5575 -5.3342 -5.3342 -5.1270 -5.1270 -5.0855 -5.0855 2.2844 2.2844 2.5663 2.5663 2.9969 2.9969 3.6628 3.6628 4.1597 4.1597 5.6696 5.6696 9.5678 9.5678 9.6716 9.6716 9.7626 9.7626 9.8680 9.8680 k = 0.1111 0.1925-0.0000 ( 5235 PWs) bands (ev): -20.7277 -20.7277 -20.6466 -20.6466 -9.2544 -9.2544 -7.3867 -7.3867 -7.2027 -7.2027 -5.5514 -5.5514 -5.3214 -5.3214 -5.1211 -5.1211 -5.0815 -5.0815 2.2884 2.2884 2.5733 2.5733 3.0043 3.0043 3.6203 3.6203 4.1534 4.1534 5.7369 5.7369 9.5564 9.5564 9.6323 9.6323 9.7208 9.7208 9.8436 9.8436 k = 0.1042 0.1804-0.0000 ( 5227 PWs) bands (ev): -20.7298 -20.7298 -20.6469 -20.6469 -9.2585 -9.2585 -7.3806 -7.3806 -7.1971 -7.1971 -5.5452 -5.5452 -5.3087 -5.3087 -5.1159 -5.1159 -5.0777 -5.0777 2.2902 2.2902 2.5827 2.5827 3.0111 3.0111 3.5783 3.5783 4.1486 4.1486 5.8050 5.8050 9.5419 9.5419 9.5892 9.5892 9.6798 9.6798 9.8186 9.8186 k = 0.0972 0.1684-0.0000 ( 5241 PWs) bands (ev): -20.7318 -20.7318 -20.6472 -20.6472 -9.2624 -9.2624 -7.3746 -7.3746 -7.1918 -7.1918 -5.5391 -5.5391 -5.2960 -5.2960 -5.1114 -5.1114 -5.0739 -5.0739 2.2899 2.2899 2.5947 2.5947 3.0171 3.0171 3.5371 3.5371 4.1454 4.1454 5.8734 5.8734 9.5232 9.5232 9.5455 9.5455 9.6398 9.6398 9.7925 9.7925 k = 0.0903 0.1564-0.0000 ( 5241 PWs) bands (ev): -20.7337 -20.7337 -20.6476 -20.6476 -9.2662 -9.2662 -7.3687 -7.3687 -7.1868 -7.1868 -5.5331 -5.5331 -5.2835 -5.2835 -5.1078 -5.1078 -5.0701 -5.0701 2.2874 2.2874 2.6092 2.6092 3.0222 3.0222 3.4968 3.4968 4.1437 4.1437 5.9418 5.9418 9.4904 9.4904 9.5134 9.5134 9.6010 9.6010 9.7651 9.7651 k = 0.0833 0.1443-0.0000 ( 5241 PWs) bands (ev): -20.7354 -20.7354 -20.6479 -20.6479 -9.2698 -9.2698 -7.3630 -7.3630 -7.1822 -7.1822 -5.5272 -5.5272 -5.2712 -5.2712 -5.1050 -5.1050 -5.0664 -5.0664 2.2832 2.2832 2.6261 2.6261 3.0265 3.0265 3.4577 3.4577 4.1432 4.1432 6.0098 6.0098 9.4455 9.4455 9.4923 9.4923 9.5640 9.5640 9.7363 9.7363 k = 0.0764 0.1323-0.0000 ( 5231 PWs) bands (ev): -20.7371 -20.7371 -20.6482 -20.6482 -9.2732 -9.2732 -7.3575 -7.3575 -7.1778 -7.1778 -5.5216 -5.5216 -5.2591 -5.2591 -5.1031 -5.1031 -5.0628 -5.0628 2.2775 2.2775 2.6449 2.6449 3.0296 3.0296 3.4200 3.4200 4.1438 4.1438 6.0768 6.0768 9.4000 9.4000 9.4722 9.4722 9.5293 9.5293 9.7066 9.7066 k = 0.0694 0.1203-0.0000 ( 5235 PWs) bands (ev): -20.7387 -20.7387 -20.6485 -20.6485 -9.2764 -9.2764 -7.3522 -7.3522 -7.1739 -7.1739 -5.5163 -5.5163 -5.2474 -5.2474 -5.1020 -5.1020 -5.0593 -5.0593 2.2708 2.2708 2.6656 2.6656 3.0314 3.0314 3.3840 3.3840 4.1453 4.1453 6.1421 6.1421 9.3558 9.3558 9.4523 9.4523 9.4973 9.4973 9.6765 9.6765 k = 0.0625 0.1083-0.0000 ( 5235 PWs) bands (ev): -20.7401 -20.7401 -20.6488 -20.6488 -9.2793 -9.2793 -7.3473 -7.3473 -7.1702 -7.1702 -5.5113 -5.5113 -5.2361 -5.2361 -5.1016 -5.1016 -5.0559 -5.0559 2.2634 2.2634 2.6877 2.6877 3.0316 3.0316 3.3501 3.3501 4.1475 4.1475 6.2052 6.2052 9.3139 9.3139 9.4326 9.4326 9.4687 9.4687 9.6465 9.6465 k = 0.0556 0.0962-0.0000 ( 5235 PWs) bands (ev): -20.7414 -20.7414 -20.6490 -20.6490 -9.2821 -9.2821 -7.3428 -7.3428 -7.1670 -7.1670 -5.5067 -5.5067 -5.2253 -5.2253 -5.1019 -5.1019 -5.0527 -5.0527 2.2557 2.2557 2.7111 2.7111 3.0300 3.0300 3.3185 3.3185 4.1502 4.1502 6.2652 6.2652 9.2749 9.2749 9.4131 9.4131 9.4439 9.4439 9.6175 9.6175 k = 0.0486 0.0842-0.0000 ( 5235 PWs) bands (ev): -20.7425 -20.7425 -20.6493 -20.6493 -9.2845 -9.2845 -7.3386 -7.3386 -7.1641 -7.1641 -5.5025 -5.5025 -5.2151 -5.2151 -5.1028 -5.1028 -5.0499 -5.0499 2.2482 2.2482 2.7354 2.7354 3.0260 3.0260 3.2899 3.2899 4.1532 4.1532 6.3213 6.3213 9.2394 9.2394 9.3942 9.3942 9.4231 9.4231 9.5900 9.5900 k = 0.0417 0.0722-0.0000 ( 5227 PWs) bands (ev): -20.7435 -20.7435 -20.6495 -20.6495 -9.2866 -9.2866 -7.3349 -7.3349 -7.1617 -7.1617 -5.4987 -5.4987 -5.2055 -5.2055 -5.1043 -5.1043 -5.0473 -5.0473 2.2410 2.2410 2.7604 2.7604 3.0193 3.0193 3.2647 3.2647 4.1562 4.1562 6.3726 6.3726 9.2079 9.2079 9.3766 9.3766 9.4063 9.4063 9.5643 9.5643 k = 0.0347 0.0601-0.0000 ( 5231 PWs) bands (ev): -20.7444 -20.7444 -20.6497 -20.6497 -9.2885 -9.2885 -7.3317 -7.3317 -7.1595 -7.1595 -5.4955 -5.4955 -5.1967 -5.1967 -5.1062 -5.1062 -5.0450 -5.0450 2.2344 2.2344 2.7859 2.7859 3.0094 3.0094 3.2435 3.2435 4.1591 4.1591 6.4182 6.4182 9.1807 9.1807 9.3611 9.3611 9.3930 9.3930 9.5408 9.5408 k = 0.0278 0.0481-0.0000 ( 5231 PWs) bands (ev): -20.7451 -20.7451 -20.6498 -20.6498 -9.2900 -9.2900 -7.3291 -7.3291 -7.1578 -7.1578 -5.4928 -5.4928 -5.1889 -5.1889 -5.1083 -5.1083 -5.0432 -5.0432 2.2288 2.2288 2.8117 2.8117 2.9962 2.9962 3.2264 3.2264 4.1618 4.1618 6.4572 6.4572 9.1582 9.1582 9.3483 9.3483 9.3830 9.3830 9.5191 9.5191 k = 0.0208 0.0361-0.0000 ( 5225 PWs) bands (ev): -20.7456 -20.7456 -20.6500 -20.6500 -9.2912 -9.2912 -7.3270 -7.3270 -7.1565 -7.1565 -5.4907 -5.4907 -5.1822 -5.1822 -5.1105 -5.1105 -5.0417 -5.0417 2.2242 2.2242 2.8375 2.8375 2.9798 2.9798 3.2136 3.2136 4.1640 4.1640 6.4886 6.4886 9.1405 9.1405 9.3384 9.3384 9.3762 9.3762 9.4988 9.4988 k = 0.0139 0.0241-0.0000 ( 5221 PWs) bands (ev): -20.7460 -20.7460 -20.6501 -20.6501 -9.2920 -9.2920 -7.3255 -7.3255 -7.1555 -7.1555 -5.4892 -5.4892 -5.1771 -5.1771 -5.1124 -5.1124 -5.0407 -5.0407 2.2208 2.2208 2.8631 2.8631 2.9606 2.9606 3.2048 3.2048 4.1657 4.1657 6.5117 6.5117 9.1278 9.1278 9.3315 9.3315 9.3723 9.3723 9.4803 9.4803 k = 0.0069 0.0120-0.0000 ( 5219 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2926 -9.2926 -7.3246 -7.3246 -7.1550 -7.1550 -5.4883 -5.4883 -5.1738 -5.1738 -5.1138 -5.1138 -5.0400 -5.0400 2.2188 2.2188 2.8877 2.8877 2.9397 2.9397 3.1998 3.1998 4.1667 4.1667 6.5258 6.5258 9.1202 9.1202 9.3275 9.3275 9.3708 9.3708 9.4665 9.4665 k = 0.0000 0.0000 0.0000 ( 5205 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2927 -9.2927 -7.3243 -7.3243 -7.1548 -7.1548 -5.4880 -5.4880 -5.1726 -5.1726 -5.1143 -5.1143 -5.0398 -5.0398 2.2181 2.2181 2.9046 2.9046 2.9240 2.9240 3.1981 3.1981 4.1671 4.1671 6.5306 6.5306 9.1177 9.1177 9.3262 9.3262 9.3705 9.3705 9.4613 9.4613 k = 0.0000 0.0000 0.0000 ( 5205 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2927 -9.2927 -7.3243 -7.3243 -7.1548 -7.1548 -5.4880 -5.4880 -5.1726 -5.1726 -5.1143 -5.1143 -5.0398 -5.0398 2.2181 2.2181 2.9046 2.9046 2.9240 2.9240 3.1981 3.1981 4.1671 4.1671 6.5306 6.5306 9.1177 9.1177 9.3262 9.3262 9.3705 9.3705 9.4613 9.4613 k = 0.0000 0.0000 0.0140 ( 5211 PWs) bands (ev): -20.7463 -20.7463 -20.6501 -20.6501 -9.2926 -9.2926 -7.3250 -7.3250 -7.1542 -7.1542 -5.4885 -5.4885 -5.1726 -5.1726 -5.1137 -5.1137 -5.0398 -5.0398 2.2138 2.2138 2.8968 2.8968 2.9372 2.9372 3.1980 3.1980 4.1667 4.1667 6.5309 6.5309 9.1176 9.1176 9.3249 9.3249 9.3704 9.3704 9.4629 9.4629 k = 0.0000 0.0000 0.0281 ( 5210 PWs) bands (ev): -20.7462 -20.7462 -20.6502 -20.6502 -9.2924 -9.2924 -7.3271 -7.3271 -7.1525 -7.1525 -5.4901 -5.4901 -5.1726 -5.1726 -5.1116 -5.1116 -5.0398 -5.0398 2.2013 2.2013 2.8874 2.8874 2.9625 2.9625 3.1977 3.1977 4.1654 4.1654 6.5317 6.5317 9.1173 9.1173 9.3206 9.3206 9.3696 9.3696 9.4681 9.4681 k = 0.0000 0.0000 0.0421 ( 5216 PWs) bands (ev): -20.7461 -20.7461 -20.6504 -20.6504 -9.2919 -9.2919 -7.3304 -7.3304 -7.1498 -7.1498 -5.4928 -5.4928 -5.1726 -5.1726 -5.1082 -5.1082 -5.0398 -5.0398 2.1819 2.1819 2.8803 2.8803 2.9947 2.9947 3.1972 3.1972 4.1632 4.1632 6.5330 6.5330 9.1168 9.1168 9.3133 9.3133 9.3674 9.3674 9.4772 9.4772 k = 0.0000 0.0000 0.0562 ( 5228 PWs) bands (ev): -20.7459 -20.7459 -20.6505 -20.6505 -9.2913 -9.2913 -7.3348 -7.3348 -7.1463 -7.1463 -5.4964 -5.4964 -5.1727 -5.1727 -5.1037 -5.1037 -5.0397 -5.0397 2.1569 2.1569 2.8751 2.8751 3.0327 3.0327 3.1965 3.1965 4.1602 4.1602 6.5347 6.5347 9.1158 9.1158 9.3029 9.3029 9.3625 9.3625 9.4909 9.4909 k = 0.0000 0.0000 0.0702 ( 5228 PWs) bands (ev): -20.7457 -20.7457 -20.6508 -20.6508 -9.2906 -9.2906 -7.3401 -7.3401 -7.1421 -7.1421 -5.5007 -5.5007 -5.1727 -5.1727 -5.0982 -5.0982 -5.0397 -5.0397 2.1281 2.1281 2.8713 2.8713 3.0756 3.0756 3.1956 3.1956 4.1562 4.1562 6.5370 6.5370 9.1142 9.1142 9.2896 9.2896 9.3542 9.3542 9.5093 9.5093 k = 0.0000 0.0000 0.0842 ( 5228 PWs) bands (ev): -20.7455 -20.7455 -20.6510 -20.6510 -9.2897 -9.2897 -7.3460 -7.3460 -7.1375 -7.1375 -5.5056 -5.5056 -5.1727 -5.1727 -5.0919 -5.0919 -5.0396 -5.0396 2.0967 2.0967 2.8682 2.8682 3.1221 3.1221 3.1946 3.1946 4.1512 4.1512 6.5397 6.5397 9.1117 9.1117 9.2738 9.2738 9.3424 9.3424 9.5324 9.5324 k = 0.0000 0.0000 0.0983 ( 5240 PWs) bands (ev): -20.7452 -20.7452 -20.6513 -20.6513 -9.2887 -9.2887 -7.3524 -7.3524 -7.1326 -7.1326 -5.5110 -5.5110 -5.1727 -5.1727 -5.0850 -5.0850 -5.0396 -5.0396 2.0640 2.0640 2.8657 2.8657 3.1715 3.1715 3.1934 3.1934 4.1452 4.1452 6.5428 6.5428 9.1081 9.1081 9.2564 9.2564 9.3275 9.3275 9.5600 9.5600 k = 0.0000 0.0000 0.1123 ( 5228 PWs) bands (ev): -20.7448 -20.7448 -20.6517 -20.6517 -9.2875 -9.2875 -7.3591 -7.3591 -7.1275 -7.1275 -5.5167 -5.5167 -5.1728 -5.1728 -5.0776 -5.0776 -5.0395 -5.0395 2.0310 2.0310 2.8636 2.8636 3.1921 3.1921 3.2227 3.2227 4.1382 4.1382 6.5462 6.5462 9.1031 9.1031 9.2378 9.2378 9.3106 9.3106 9.5917 9.5917 k = 0.0000 0.0000 0.1264 ( 5228 PWs) bands (ev): -20.7445 -20.7445 -20.6520 -20.6520 -9.2864 -9.2864 -7.3659 -7.3659 -7.1224 -7.1224 -5.5225 -5.5225 -5.1728 -5.1728 -5.0699 -5.0699 -5.0395 -5.0395 1.9984 1.9984 2.8617 2.8617 3.1908 3.1908 3.2750 3.2750 4.1300 4.1300 6.5499 6.5499 9.0963 9.0963 9.2187 9.2187 9.2924 9.2924 9.6273 9.6273 k = 0.0000 0.0000 0.1404 ( 5228 PWs) bands (ev): -20.7441 -20.7441 -20.6524 -20.6524 -9.2852 -9.2852 -7.3727 -7.3727 -7.1174 -7.1174 -5.5283 -5.5283 -5.1728 -5.1728 -5.0622 -5.0622 -5.0394 -5.0394 1.9668 1.9668 2.8600 2.8600 3.1894 3.1894 3.3278 3.3278 4.1206 4.1206 6.5538 6.5538 9.0876 9.0876 9.1996 9.1996 9.2738 9.2738 9.6661 9.6661 k = 0.0000 0.0000 0.1544 ( 5240 PWs) bands (ev): -20.7438 -20.7438 -20.6528 -20.6528 -9.2839 -9.2839 -7.3793 -7.3793 -7.1126 -7.1126 -5.5340 -5.5340 -5.1729 -5.1729 -5.0546 -5.0546 -5.0393 -5.0393 1.9367 1.9367 2.8585 2.8585 3.1880 3.1880 3.3803 3.3803 4.1099 4.1099 6.5579 6.5579 9.0769 9.0769 9.1810 9.1810 9.2553 9.2553 9.7078 9.7078 k = 0.0000 0.0000 0.1685 ( 5240 PWs) bands (ev): -20.7434 -20.7434 -20.6532 -20.6532 -9.2827 -9.2827 -7.3856 -7.3856 -7.1081 -7.1081 -5.5395 -5.5395 -5.1729 -5.1729 -5.0472 -5.0472 -5.0393 -5.0393 1.9086 1.9086 2.8571 2.8571 3.1866 3.1866 3.4321 3.4321 4.0979 4.0979 6.5620 6.5620 9.0642 9.0642 9.1633 9.1633 9.2376 9.2376 9.7516 9.7516 k = 0.0000 0.0000 0.1825 ( 5234 PWs) bands (ev): -20.7431 -20.7431 -20.6535 -20.6535 -9.2815 -9.2815 -7.3915 -7.3915 -7.1039 -7.1039 -5.5447 -5.5447 -5.1729 -5.1729 -5.0403 -5.0403 -5.0392 -5.0392 1.8828 1.8828 2.8557 2.8557 3.1852 3.1852 3.4826 3.4826 4.0847 4.0847 6.5661 6.5661 9.0498 9.0498 9.1468 9.1468 9.2209 9.2209 9.7967 9.7967 k = 0.0000 0.0000 0.1966 ( 5240 PWs) bands (ev): -20.7427 -20.7427 -20.6539 -20.6539 -9.2804 -9.2804 -7.3969 -7.3969 -7.1001 -7.1001 -5.5494 -5.5494 -5.1730 -5.1730 -5.0392 -5.0392 -5.0339 -5.0339 1.8594 1.8594 2.8546 2.8546 3.1840 3.1840 3.5313 3.5313 4.0701 4.0701 6.5701 6.5701 9.0343 9.0343 9.1317 9.1317 9.2056 9.2056 9.8423 9.8423 k = 0.0000 0.0000 0.2106 ( 5222 PWs) bands (ev): -20.7424 -20.7424 -20.6542 -20.6542 -9.2794 -9.2794 -7.4018 -7.4018 -7.0968 -7.0968 -5.5536 -5.5536 -5.1730 -5.1730 -5.0391 -5.0391 -5.0281 -5.0281 1.8388 1.8388 2.8535 2.8535 3.1828 3.1828 3.5776 3.5776 4.0544 4.0544 6.5738 6.5738 9.0184 9.0184 9.1182 9.1182 9.1919 9.1919 9.8871 9.8871 k = 0.0000 0.0000 0.2246 ( 5246 PWs) bands (ev): -20.7421 -20.7421 -20.6545 -20.6545 -9.2785 -9.2785 -7.4060 -7.4060 -7.0939 -7.0939 -5.5573 -5.5573 -5.1730 -5.1730 -5.0391 -5.0391 -5.0230 -5.0230 1.8211 1.8211 2.8526 2.8526 3.1818 3.1818 3.6208 3.6208 4.0376 4.0376 6.5772 6.5772 9.0028 9.0028 9.1065 9.1065 9.1801 9.1801 9.9297 9.9297 k = 0.0000 0.0000 0.2387 ( 5234 PWs) bands (ev): -20.7419 -20.7419 -20.6548 -20.6548 -9.2777 -9.2777 -7.4096 -7.4096 -7.0914 -7.0914 -5.5603 -5.5603 -5.1731 -5.1731 -5.0390 -5.0390 -5.0187 -5.0187 1.8064 1.8064 2.8518 2.8518 3.1809 3.1809 3.6602 3.6602 4.0205 4.0205 6.5802 6.5802 8.9886 8.9886 9.0968 9.0968 9.1702 9.1702 9.9685 9.9685 k = 0.0000 0.0000 0.2527 ( 5228 PWs) bands (ev): -20.7417 -20.7417 -20.6550 -20.6550 -9.2771 -9.2771 -7.4124 -7.4124 -7.0895 -7.0895 -5.5628 -5.5628 -5.1731 -5.1731 -5.0390 -5.0390 -5.0153 -5.0153 1.7949 1.7949 2.8512 2.8512 3.1802 3.1802 3.6947 3.6947 4.0037 4.0037 6.5826 6.5826 8.9765 8.9765 9.0892 9.0892 9.1624 9.1624 10.0016 10.0016 k = 0.0000 0.0000 0.2668 ( 5240 PWs) bands (ev): -20.7416 -20.7416 -20.6551 -20.6551 -9.2766 -9.2766 -7.4144 -7.4144 -7.0882 -7.0882 -5.5645 -5.5645 -5.1731 -5.1731 -5.0390 -5.0390 -5.0129 -5.0129 1.7866 1.7866 2.8508 2.8508 3.1797 3.1797 3.7223 3.7223 3.9887 3.9887 6.5844 6.5844 8.9672 8.9672 9.0836 9.0836 9.1567 9.1567 10.0271 10.0271 k = 0.0000 0.0000 0.2808 ( 5240 PWs) bands (ev): -20.7415 -20.7415 -20.6552 -20.6552 -9.2763 -9.2763 -7.4156 -7.4156 -7.0874 -7.0874 -5.5656 -5.5656 -5.1731 -5.1731 -5.0390 -5.0390 -5.0114 -5.0114 1.7816 1.7816 2.8505 2.8505 3.1794 3.1794 3.7408 3.7408 3.9780 3.9780 6.5855 6.5855 8.9614 8.9614 9.0803 9.0803 9.1533 9.1533 10.0432 10.0432 k = 0.0000 0.0000 0.2949 ( 5240 PWs) bands (ev): -20.7414 -20.7414 -20.6552 -20.6552 -9.2762 -9.2762 -7.4160 -7.4160 -7.0871 -7.0871 -5.5659 -5.5659 -5.1731 -5.1731 -5.0389 -5.0389 -5.0109 -5.0109 1.7799 1.7799 2.8504 2.8504 3.1793 3.1793 3.7474 3.7474 3.9740 3.9740 6.5858 6.5858 8.9595 8.9595 9.0792 9.0792 9.1522 9.1522 10.0488 10.0488 k = 0.0000 0.0000 0.2949 ( 5240 PWs) bands (ev): -20.7414 -20.7414 -20.6552 -20.6552 -9.2762 -9.2762 -7.4160 -7.4160 -7.0871 -7.0871 -5.5659 -5.5659 -5.1731 -5.1731 -5.0389 -5.0389 -5.0109 -5.0109 1.7799 1.7799 2.8504 2.8504 3.1793 3.1793 3.7474 3.7474 3.9740 3.9740 6.5858 6.5858 8.9595 8.9595 9.0792 9.0792 9.1522 9.1522 10.0488 10.0488 k = 0.0122 0.0070 0.2949 ( 5238 PWs) bands (ev): -20.7414 -20.7414 -20.6552 -20.6552 -9.2761 -9.2761 -7.4161 -7.4161 -7.0875 -7.0875 -5.5660 -5.5660 -5.1735 -5.1735 -5.0395 -5.0395 -5.0113 -5.0113 1.7817 1.7817 2.8496 2.8496 3.1781 3.1781 3.7494 3.7494 3.9735 3.9735 6.5796 6.5796 8.9603 8.9603 9.0845 9.0845 9.1577 9.1577 10.0433 10.0433 k = 0.0244 0.0141 0.2949 ( 5234 PWs) bands (ev): -20.7411 -20.7411 -20.6551 -20.6551 -9.2757 -9.2757 -7.4161 -7.4161 -7.0886 -7.0886 -5.5661 -5.5661 -5.1747 -5.1747 -5.0412 -5.0412 -5.0125 -5.0125 1.7870 1.7870 2.8472 2.8472 3.1745 3.1745 3.7553 3.7553 3.9721 3.9721 6.5611 6.5611 8.9626 8.9626 9.0986 9.0986 9.1757 9.1757 10.0213 10.0213 k = 0.0366 0.0211 0.2949 ( 5230 PWs) bands (ev): -20.7407 -20.7407 -20.6550 -20.6550 -9.2751 -9.2751 -7.4162 -7.4162 -7.0904 -7.0904 -5.5662 -5.5662 -5.1766 -5.1766 -5.0440 -5.0440 -5.0145 -5.0145 1.7959 1.7959 2.8432 2.8432 3.1687 3.1687 3.7649 3.7649 3.9699 3.9699 6.5312 6.5312 8.9662 8.9662 9.1175 9.1175 9.2091 9.2091 9.9847 9.9847 k = 0.0488 0.0282 0.2949 ( 5226 PWs) bands (ev): -20.7402 -20.7402 -20.6549 -20.6549 -9.2743 -9.2743 -7.4164 -7.4164 -7.0930 -7.0930 -5.5664 -5.5664 -5.1793 -5.1793 -5.0482 -5.0482 -5.0170 -5.0170 1.8081 1.8081 2.8375 2.8375 3.1610 3.1610 3.7778 3.7778 3.9670 3.9670 6.4911 6.4911 8.9708 8.9708 9.1386 9.1386 9.2592 9.2592 9.9389 9.9389 k = 0.0610 0.0352 0.2949 ( 5236 PWs) bands (ev): -20.7395 -20.7395 -20.6547 -20.6547 -9.2732 -9.2732 -7.4166 -7.4166 -7.0963 -7.0963 -5.5667 -5.5667 -5.1828 -5.1828 -5.0536 -5.0536 -5.0199 -5.0199 1.8237 1.8237 2.8302 2.8302 3.1517 3.1517 3.7935 3.7935 3.9637 3.9637 6.4421 6.4421 8.9761 8.9761 9.1617 9.1617 9.3240 9.3240 9.8885 9.8885 k = 0.0732 0.0422 0.2949 ( 5236 PWs) bands (ev): -20.7387 -20.7387 -20.6544 -20.6544 -9.2719 -9.2719 -7.4168 -7.4168 -7.1004 -7.1004 -5.5671 -5.5671 -5.1871 -5.1871 -5.0605 -5.0605 -5.0231 -5.0231 1.8423 1.8423 2.8212 2.8212 3.1412 3.1412 3.8114 3.8114 3.9602 3.9602 6.3858 6.3858 8.9816 8.9816 9.1876 9.1876 9.4000 9.4000 9.8380 9.8380 k = 0.0854 0.0493 0.2949 ( 5228 PWs) bands (ev): -20.7377 -20.7377 -20.6541 -20.6541 -9.2704 -9.2704 -7.4171 -7.4171 -7.1051 -7.1051 -5.5675 -5.5675 -5.1920 -5.1920 -5.0686 -5.0686 -5.0266 -5.0266 1.8638 1.8638 2.8106 2.8106 3.1299 3.1299 3.8307 3.8307 3.9572 3.9572 6.3237 6.3237 8.9868 8.9868 9.2167 9.2167 9.4817 9.4817 9.7931 9.7931 k = 0.0976 0.0563 0.2949 ( 5234 PWs) bands (ev): -20.7366 -20.7366 -20.6538 -20.6538 -9.2686 -9.2686 -7.4174 -7.4174 -7.1104 -7.1104 -5.5680 -5.5680 -5.1977 -5.1977 -5.0779 -5.0779 -5.0303 -5.0303 1.8880 1.8880 2.7984 2.7984 3.1180 3.1180 3.8501 3.8501 3.9558 3.9558 6.2570 6.2570 8.9912 8.9912 9.2491 9.2491 9.5560 9.5560 9.7668 9.7668 k = 0.1098 0.0634 0.2949 ( 5246 PWs) bands (ev): -20.7353 -20.7353 -20.6535 -20.6535 -9.2666 -9.2666 -7.4178 -7.4178 -7.1165 -7.1165 -5.5685 -5.5685 -5.2041 -5.2041 -5.0884 -5.0884 -5.0342 -5.0342 1.9145 1.9145 2.7846 2.7846 3.1059 3.1059 3.8674 3.8674 3.9579 3.9579 6.1870 6.1870 8.9942 8.9942 9.2849 9.2849 9.5900 9.5900 9.7915 9.7915 k = 0.1220 0.0704 0.2949 ( 5236 PWs) bands (ev): -20.7339 -20.7339 -20.6531 -20.6531 -9.2645 -9.2645 -7.4182 -7.4182 -7.1231 -7.1231 -5.5691 -5.5691 -5.2112 -5.2112 -5.0997 -5.0997 -5.0384 -5.0384 1.9430 1.9430 2.7694 2.7694 3.0937 3.0937 3.8799 3.8799 3.9661 3.9661 6.1147 6.1147 8.9956 8.9956 9.3239 9.3239 9.5763 9.5763 9.8729 9.8729 k = 0.1341 0.0774 0.2949 ( 5236 PWs) bands (ev): -20.7324 -20.7324 -20.6527 -20.6527 -9.2622 -9.2622 -7.4186 -7.4186 -7.1303 -7.1303 -5.5699 -5.5699 -5.2191 -5.2191 -5.1116 -5.1116 -5.0427 -5.0427 1.9732 1.9732 2.7528 2.7528 3.0818 3.0818 3.8862 3.8862 3.9819 3.9819 6.0409 6.0409 8.9952 8.9952 9.3656 9.3656 9.5463 9.5463 9.9745 9.9745 k = 0.1463 0.0845 0.2949 ( 5244 PWs) bands (ev): -20.7308 -20.7308 -20.6523 -20.6523 -9.2596 -9.2596 -7.4191 -7.4191 -7.1381 -7.1381 -5.5707 -5.5707 -5.2277 -5.2277 -5.1240 -5.1240 -5.0473 -5.0473 2.0045 2.0045 2.7350 2.7350 3.0702 3.0702 3.8876 3.8876 4.0038 4.0038 5.9665 5.9665 8.9933 8.9933 9.4096 9.4096 9.5134 9.5134 10.0539 10.0539 k = 0.1585 0.0915 0.2949 ( 5242 PWs) bands (ev): -20.7291 -20.7291 -20.6519 -20.6519 -9.2570 -9.2570 -7.4197 -7.4197 -7.1463 -7.1463 -5.5715 -5.5715 -5.2371 -5.2371 -5.1367 -5.1367 -5.0520 -5.0520 2.0366 2.0366 2.7162 2.7162 3.0590 3.0590 3.8865 3.8865 4.0294 4.0294 5.8920 5.8920 8.9904 8.9904 9.4537 9.4537 9.4820 9.4820 10.0717 10.0717 k = 0.1707 0.0986 0.2949 ( 5242 PWs) bands (ev): -20.7272 -20.7272 -20.6515 -20.6515 -9.2542 -9.2542 -7.4202 -7.4202 -7.1551 -7.1551 -5.5725 -5.5725 -5.2474 -5.2474 -5.1493 -5.1493 -5.0570 -5.0570 2.0689 2.0689 2.6966 2.6966 3.0483 3.0483 3.8848 3.8848 4.0570 4.0570 5.8180 5.8180 8.9872 8.9872 9.4454 9.4454 9.5040 9.5040 10.0759 10.0759 k = 0.1829 0.1056 0.2949 ( 5242 PWs) bands (ev): -20.7253 -20.7253 -20.6511 -20.6511 -9.2512 -9.2512 -7.4208 -7.4208 -7.1643 -7.1643 -5.5736 -5.5736 -5.2585 -5.2585 -5.1617 -5.1617 -5.0621 -5.0621 2.1008 2.1008 2.6766 2.6766 3.0382 3.0382 3.8834 3.8834 4.0855 4.0855 5.7448 5.7448 8.9848 8.9848 9.4125 9.4125 9.5498 9.5498 10.0815 10.0815 k = 0.1951 0.1127 0.2949 ( 5240 PWs) bands (ev): -20.7233 -20.7233 -20.6506 -20.6506 -9.2481 -9.2481 -7.4215 -7.4215 -7.1738 -7.1738 -5.5748 -5.5748 -5.2704 -5.2704 -5.1736 -5.1736 -5.0674 -5.0674 2.1318 2.1318 2.6563 2.6563 3.0286 3.0286 3.8831 3.8831 4.1144 4.1144 5.6728 5.6728 8.9842 8.9842 9.3780 9.3780 9.5943 9.5943 10.0913 10.0913 k = 0.2073 0.1197 0.2949 ( 5238 PWs) bands (ev): -20.7212 -20.7212 -20.6502 -20.6502 -9.2450 -9.2450 -7.4221 -7.4221 -7.1837 -7.1837 -5.5761 -5.5761 -5.2833 -5.2833 -5.1849 -5.1849 -5.0728 -5.0728 2.1610 2.1610 2.6364 2.6364 3.0197 3.0197 3.8844 3.8844 4.1431 4.1431 5.6023 5.6023 8.9860 8.9860 9.3420 9.3420 9.6352 9.6352 10.1062 10.1062 k = 0.2195 0.1267 0.2949 ( 5238 PWs) bands (ev): -20.7190 -20.7190 -20.6498 -20.6498 -9.2417 -9.2417 -7.4228 -7.4228 -7.1939 -7.1939 -5.5775 -5.5775 -5.2970 -5.2970 -5.1955 -5.1955 -5.0784 -5.0784 2.1878 2.1878 2.6171 2.6171 3.0114 3.0114 3.8878 3.8878 4.1715 4.1715 5.5335 5.5335 8.9912 8.9912 9.3045 9.3045 9.6708 9.6708 10.1263 10.1263 k = 0.2317 0.1338 0.2949 ( 5226 PWs) bands (ev): -20.7168 -20.7168 -20.6494 -20.6494 -9.2384 -9.2384 -7.4234 -7.4234 -7.2043 -7.2043 -5.5791 -5.5791 -5.3113 -5.3113 -5.2053 -5.2053 -5.0840 -5.0840 2.2114 2.2114 2.5991 2.5991 3.0037 3.0037 3.8936 3.8936 4.1992 4.1992 5.4667 5.4667 9.0000 9.0000 9.2658 9.2658 9.6997 9.6997 10.1512 10.1512 k = 0.2439 0.1408 0.2949 ( 5226 PWs) bands (ev): -20.7145 -20.7145 -20.6490 -20.6490 -9.2351 -9.2351 -7.4241 -7.4241 -7.2149 -7.2149 -5.5807 -5.5807 -5.3262 -5.3262 -5.2142 -5.2142 -5.0897 -5.0897 2.2309 2.2309 2.5829 2.5829 2.9966 2.9966 3.9021 3.9021 4.2260 4.2260 5.4019 5.4019 9.0122 9.0122 9.2269 9.2269 9.7211 9.7211 10.1806 10.1806 k = 0.2561 0.1479 0.2949 ( 5224 PWs) bands (ev): -20.7122 -20.7122 -20.6487 -20.6487 -9.2317 -9.2317 -7.4248 -7.4248 -7.2256 -7.2256 -5.5825 -5.5825 -5.3415 -5.3415 -5.2223 -5.2223 -5.0954 -5.0954 2.2456 2.2456 2.5692 2.5692 2.9901 2.9901 3.9134 3.9134 4.2518 4.2518 5.3393 5.3393 9.0266 9.0266 9.1899 9.1899 9.7353 9.7353 10.2140 10.2140 k = 0.2683 0.1549 0.2949 ( 5212 PWs) bands (ev): -20.7099 -20.7099 -20.6484 -20.6484 -9.2283 -9.2283 -7.4254 -7.4254 -7.2364 -7.2364 -5.5844 -5.5844 -5.3570 -5.3570 -5.2297 -5.2297 -5.1011 -5.1011 2.2550 2.2550 2.5583 2.5583 2.9841 2.9841 3.9278 3.9278 4.2764 4.2764 5.2791 5.2791 9.0380 9.0380 9.1606 9.1606 9.7430 9.7430 10.2512 10.2512 k = 0.2805 0.1619 0.2949 ( 5220 PWs) bands (ev): -20.7076 -20.7076 -20.6481 -20.6481 -9.2249 -9.2249 -7.4260 -7.4260 -7.2472 -7.2472 -5.5864 -5.5864 -5.3726 -5.3726 -5.2363 -5.2363 -5.1068 -5.1068 2.2588 2.2588 2.5505 2.5505 2.9786 2.9786 3.9451 3.9451 4.2998 4.2998 5.2213 5.2213 9.0345 9.0345 9.1514 9.1514 9.7455 9.7455 10.2915 10.2915 k = 0.2927 0.1690 0.2949 ( 5214 PWs) bands (ev): -20.7052 -20.7052 -20.6479 -20.6479 -9.2216 -9.2216 -7.4266 -7.4266 -7.2580 -7.2580 -5.5885 -5.5885 -5.3880 -5.3880 -5.2421 -5.2421 -5.1124 -5.1124 2.2574 2.2574 2.5456 2.5456 2.9736 2.9736 3.9655 3.9655 4.3220 4.3220 5.1659 5.1659 9.0101 9.0101 9.1688 9.1688 9.7439 9.7439 10.3348 10.3348 k = 0.3049 0.1760 0.2949 ( 5216 PWs) bands (ev): -20.7029 -20.7029 -20.6477 -20.6477 -9.2183 -9.2183 -7.4271 -7.4271 -7.2686 -7.2686 -5.5906 -5.5906 -5.4032 -5.4032 -5.2474 -5.2474 -5.1179 -5.1179 2.2513 2.2513 2.5431 2.5431 2.9689 2.9689 3.9886 3.9886 4.3428 4.3428 5.1130 5.1130 8.9749 8.9749 9.2028 9.2028 9.7392 9.7392 10.3805 10.3805 k = 0.3171 0.1831 0.2949 ( 5212 PWs) bands (ev): -20.7006 -20.7006 -20.6475 -20.6475 -9.2151 -9.2151 -7.4275 -7.4275 -7.2791 -7.2791 -5.5928 -5.5928 -5.4181 -5.4181 -5.2520 -5.2520 -5.1233 -5.1233 2.2416 2.2416 2.5422 2.5422 2.9646 2.9646 4.0142 4.0142 4.3622 4.3622 5.0626 5.0626 8.9363 8.9363 9.2461 9.2461 9.7324 9.7324 10.4284 10.4284 k = 0.3293 0.1901 0.2949 ( 5216 PWs) bands (ev): -20.6983 -20.6983 -20.6474 -20.6474 -9.2120 -9.2120 -7.4278 -7.4278 -7.2894 -7.2894 -5.5950 -5.5950 -5.4324 -5.4324 -5.2560 -5.2560 -5.1285 -5.1285 2.2293 2.2293 2.5423 2.5423 2.9605 2.9605 4.0419 4.0419 4.3803 4.3803 5.0148 5.0148 8.8973 8.8973 9.2958 9.2958 9.7241 9.7241 10.4781 10.4781 k = 0.3415 0.1971 0.2949 ( 5208 PWs) bands (ev): -20.6960 -20.6960 -20.6474 -20.6474 -9.2089 -9.2089 -7.4281 -7.4281 -7.2994 -7.2994 -5.5972 -5.5972 -5.4462 -5.4462 -5.2595 -5.2595 -5.1336 -5.1336 2.2152 2.2152 2.5428 2.5428 2.9567 2.9567 4.0714 4.0714 4.3971 4.3971 4.9696 4.9696 8.8590 8.8590 9.3505 9.3505 9.7149 9.7149 10.5291 10.5291 k = 0.3537 0.2042 0.2949 ( 5208 PWs) bands (ev): -20.6938 -20.6938 -20.6474 -20.6474 -9.2061 -9.2061 -7.4282 -7.4282 -7.3091 -7.3091 -5.5994 -5.5994 -5.4593 -5.4593 -5.2624 -5.2624 -5.1384 -5.1384 2.2003 2.2003 2.5434 2.5434 2.9531 2.9531 4.1021 4.1021 4.4126 4.4126 4.9269 4.9269 8.8221 8.8221 9.4089 9.4089 9.7053 9.7053 10.5810 10.5810 k = 0.3659 0.2112 0.2949 ( 5212 PWs) bands (ev): -20.6917 -20.6917 -20.6475 -20.6475 -9.2033 -9.2033 -7.4282 -7.4282 -7.3184 -7.3184 -5.6016 -5.6016 -5.4716 -5.4716 -5.2649 -5.2649 -5.1430 -5.1430 2.1850 2.1850 2.5437 2.5437 2.9497 2.9497 4.1336 4.1336 4.4268 4.4268 4.8869 4.8869 8.7872 8.7872 9.4701 9.4701 9.6959 9.6959 10.6333 10.6333 k = 0.3780 0.2183 0.2949 ( 5204 PWs) bands (ev): -20.6897 -20.6897 -20.6476 -20.6476 -9.2008 -9.2008 -7.4280 -7.4280 -7.3273 -7.3273 -5.6036 -5.6036 -5.4832 -5.4832 -5.2670 -5.2670 -5.1474 -5.1474 2.1699 2.1699 2.5437 2.5437 2.9464 2.9464 4.1654 4.1654 4.4396 4.4396 4.8495 4.8495 8.7545 8.7545 9.5325 9.5325 9.6875 9.6875 10.6854 10.6854 k = 0.3902 0.2253 0.2949 ( 5208 PWs) bands (ev): -20.6878 -20.6878 -20.6478 -20.6478 -9.1984 -9.1984 -7.4277 -7.4277 -7.3357 -7.3357 -5.6055 -5.6055 -5.4938 -5.4938 -5.2687 -5.2687 -5.1514 -5.1514 2.1553 2.1553 2.5434 2.5434 2.9434 2.9434 4.1970 4.1970 4.4509 4.4509 4.8148 4.8148 8.7242 8.7242 9.5931 9.5931 9.6820 9.6820 10.7367 10.7367 k = 0.4024 0.2323 0.2949 ( 5202 PWs) bands (ev): -20.6860 -20.6860 -20.6480 -20.6480 -9.1962 -9.1962 -7.4273 -7.4273 -7.3435 -7.3435 -5.6073 -5.6073 -5.5035 -5.5035 -5.2701 -5.2701 -5.1551 -5.1551 2.1417 2.1417 2.5428 2.5428 2.9406 2.9406 4.2280 4.2280 4.4607 4.4607 4.7829 4.7829 8.6967 8.6967 9.6385 9.6385 9.6921 9.6921 10.7865 10.7865 k = 0.4146 0.2394 0.2949 ( 5202 PWs) bands (ev): -20.6843 -20.6843 -20.6482 -20.6482 -9.1943 -9.1943 -7.4267 -7.4267 -7.3508 -7.3508 -5.6089 -5.6089 -5.5122 -5.5122 -5.2712 -5.2712 -5.1584 -5.1584 2.1291 2.1291 2.5421 2.5421 2.9380 2.9380 4.2579 4.2579 4.4687 4.4687 4.7540 4.7540 8.6720 8.6720 9.6470 9.6470 9.7382 9.7382 10.8340 10.8340 k = 0.4268 0.2464 0.2949 ( 5198 PWs) bands (ev): -20.6828 -20.6828 -20.6484 -20.6484 -9.1926 -9.1926 -7.4260 -7.4260 -7.3574 -7.3574 -5.6103 -5.6103 -5.5199 -5.5199 -5.2721 -5.2721 -5.1614 -5.1614 2.1179 2.1179 2.5412 2.5412 2.9357 2.9357 4.2865 4.2865 4.4746 4.4746 4.7282 4.7282 8.6503 8.6503 9.6433 9.6433 9.7940 9.7940 10.8781 10.8781 k = 0.4390 0.2535 0.2949 ( 5196 PWs) bands (ev): -20.6814 -20.6814 -20.6487 -20.6487 -9.1911 -9.1911 -7.4252 -7.4252 -7.3633 -7.3633 -5.6115 -5.6115 -5.5264 -5.5264 -5.2727 -5.2727 -5.1639 -5.1639 2.1081 2.1081 2.5403 2.5403 2.9337 2.9337 4.3134 4.3134 4.4782 4.4782 4.7059 4.7059 8.6318 8.6318 9.6383 9.6383 9.8473 9.8473 10.9179 10.9179 k = 0.4512 0.2605 0.2949 ( 5200 PWs) bands (ev): -20.6803 -20.6803 -20.6489 -20.6489 -9.1899 -9.1899 -7.4243 -7.4243 -7.3683 -7.3683 -5.6124 -5.6124 -5.5319 -5.5319 -5.2732 -5.2732 -5.1660 -5.1660 2.1000 2.1000 2.5394 2.5394 2.9321 2.9321 4.3382 4.3382 4.4790 4.4790 4.6873 4.6873 8.6165 8.6165 9.6336 9.6336 9.8947 9.8947 10.9525 10.9525 k = 0.4634 0.2676 0.2949 ( 5204 PWs) bands (ev): -20.6794 -20.6794 -20.6491 -20.6491 -9.1889 -9.1889 -7.4234 -7.4234 -7.3725 -7.3725 -5.6132 -5.6132 -5.5362 -5.5362 -5.2735 -5.2735 -5.1677 -5.1677 2.0936 2.0936 2.5386 2.5386 2.9307 2.9307 4.3605 4.3605 4.4770 4.4770 4.6728 4.6728 8.6046 8.6046 9.6297 9.6297 9.9341 9.9341 10.9807 10.9807 k = 0.4756 0.2746 0.2949 ( 5204 PWs) bands (ev): -20.6788 -20.6788 -20.6492 -20.6492 -9.1882 -9.1882 -7.4227 -7.4227 -7.3756 -7.3756 -5.6137 -5.6137 -5.5393 -5.5393 -5.2737 -5.2737 -5.1689 -5.1689 2.0889 2.0889 2.5381 2.5381 2.9298 2.9298 4.3794 4.3794 4.4727 4.4727 4.6626 4.6626 8.5960 8.5960 9.6268 9.6268 9.9636 9.9636 11.0016 11.0016 k = 0.4878 0.2816 0.2949 ( 5200 PWs) bands (ev): -20.6783 -20.6783 -20.6493 -20.6493 -9.1878 -9.1878 -7.4222 -7.4222 -7.3775 -7.3775 -5.6141 -5.6141 -5.5411 -5.5411 -5.2739 -5.2739 -5.1696 -5.1696 2.0861 2.0861 2.5377 2.5377 2.9292 2.9292 4.3930 4.3930 4.4678 4.4678 4.6565 4.6565 8.5908 8.5908 9.6251 9.6251 9.9819 9.9819 11.0145 11.0145 k = 0.5000 0.2887 0.2949 ( 5208 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1877 -9.1877 -7.4220 -7.4220 -7.3782 -7.3782 -5.6142 -5.6142 -5.5418 -5.5418 -5.2739 -5.2739 -5.1699 -5.1699 2.0852 2.0852 2.5376 2.5376 2.9290 2.9290 4.3982 4.3982 4.4655 4.4655 4.6545 4.6545 8.5891 8.5891 9.6245 9.6245 9.9881 9.9881 11.0189 11.0189 k = 0.5000 0.2887 0.2949 ( 5208 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1877 -9.1877 -7.4220 -7.4220 -7.3782 -7.3782 -5.6142 -5.6142 -5.5418 -5.5418 -5.2739 -5.2739 -5.1699 -5.1699 2.0852 2.0852 2.5376 2.5376 2.9290 2.9290 4.3982 4.3982 4.4655 4.4655 4.6545 4.6545 8.5891 8.5891 9.6245 9.6245 9.9881 9.9881 11.0189 11.0189 k = 0.4931 0.3007 0.2949 ( 5188 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1876 -9.1876 -7.4222 -7.4222 -7.3781 -7.3781 -5.6152 -5.6152 -5.5409 -5.5409 -5.2744 -5.2744 -5.1698 -5.1698 2.0856 2.0856 2.5378 2.5378 2.9276 2.9276 4.3990 4.3990 4.4661 4.4661 4.6543 4.6543 8.5925 8.5925 9.6253 9.6253 9.9875 9.9875 11.0164 11.0164 k = 0.4861 0.3127 0.2949 ( 5200 PWs) bands (ev): -20.6780 -20.6780 -20.6494 -20.6494 -9.1873 -9.1873 -7.4228 -7.4228 -7.3779 -7.3779 -5.6180 -5.6180 -5.5384 -5.5384 -5.2758 -5.2758 -5.1694 -5.1694 2.0869 2.0869 2.5385 2.5385 2.9235 2.9235 4.4012 4.4012 4.4681 4.4681 4.6535 4.6535 8.6026 8.6026 9.6277 9.6277 9.9858 9.9858 11.0093 11.0093 k = 0.4792 0.3248 0.2949 ( 5200 PWs) bands (ev): -20.6778 -20.6778 -20.6495 -20.6495 -9.1869 -9.1869 -7.4238 -7.4238 -7.3777 -7.3777 -5.6223 -5.6223 -5.5345 -5.5345 -5.2781 -5.2781 -5.1688 -5.1688 2.0891 2.0891 2.5396 2.5396 2.9167 2.9167 4.4048 4.4048 4.4715 4.4715 4.6522 4.6522 8.6193 8.6193 9.6316 9.6316 9.9830 9.9830 10.9981 10.9981 k = 0.4722 0.3368 0.2949 ( 5200 PWs) bands (ev): -20.6775 -20.6775 -20.6496 -20.6496 -9.1863 -9.1863 -7.4252 -7.4252 -7.3774 -7.3774 -5.6277 -5.6277 -5.5298 -5.5298 -5.2813 -5.2813 -5.1681 -5.1681 2.0921 2.0921 2.5411 2.5411 2.9074 2.9074 4.4097 4.4097 4.4762 4.4762 4.6504 4.6504 8.6425 8.6425 9.6368 9.6368 9.9796 9.9796 10.9834 10.9834 k = 0.4653 0.3488 0.2949 ( 5196 PWs) bands (ev): -20.6771 -20.6771 -20.6497 -20.6497 -9.1856 -9.1856 -7.4269 -7.4269 -7.3770 -7.3770 -5.6339 -5.6339 -5.5244 -5.5244 -5.2852 -5.2852 -5.1673 -5.1673 2.0959 2.0959 2.5429 2.5429 2.8958 2.8958 4.4156 4.4156 4.4823 4.4823 4.6482 4.6482 8.6720 8.6720 9.6433 9.6433 9.9756 9.9756 10.9663 10.9663 k = 0.4583 0.3608 0.2949 ( 5194 PWs) bands (ev): -20.6767 -20.6767 -20.6498 -20.6498 -9.1847 -9.1847 -7.4289 -7.4289 -7.3766 -7.3766 -5.6406 -5.6406 -5.5186 -5.5186 -5.2898 -5.2898 -5.1664 -5.1664 2.1004 2.1004 2.5449 2.5449 2.8822 2.8822 4.4223 4.4223 4.4897 4.4897 4.6457 4.6457 8.7075 8.7075 9.6507 9.6507 9.9716 9.9716 10.9477 10.9477 k = 0.4514 0.3729 0.2949 ( 5206 PWs) bands (ev): -20.6761 -20.6761 -20.6499 -20.6499 -9.1837 -9.1837 -7.4311 -7.4311 -7.3763 -7.3763 -5.6476 -5.6476 -5.5126 -5.5126 -5.2949 -5.2949 -5.1655 -5.1655 2.1056 2.1056 2.5470 2.5470 2.8669 2.8669 4.4297 4.4297 4.4984 4.4984 4.6430 4.6430 8.7487 8.7487 9.6588 9.6588 9.9678 9.9678 10.9288 10.9288 k = 0.4444 0.3849 0.2949 ( 5210 PWs) bands (ev): -20.6755 -20.6755 -20.6501 -20.6501 -9.1826 -9.1826 -7.4335 -7.4335 -7.3759 -7.3759 -5.6548 -5.6548 -5.5065 -5.5065 -5.3006 -5.3006 -5.1646 -5.1646 2.1113 2.1113 2.5491 2.5491 2.8502 2.8502 4.4376 4.4376 4.5081 4.5081 4.6403 4.6403 8.7951 8.7951 9.6673 9.6673 9.9648 9.9648 10.9106 10.9106 k = 0.4375 0.3969 0.2949 ( 5206 PWs) bands (ev): -20.6748 -20.6748 -20.6503 -20.6503 -9.1813 -9.1813 -7.4361 -7.4361 -7.3756 -7.3756 -5.6621 -5.6621 -5.5003 -5.5003 -5.3067 -5.3067 -5.1637 -5.1637 2.1176 2.1176 2.5510 2.5510 2.8326 2.8326 4.4460 4.4460 4.5185 4.5185 4.6377 4.6377 8.8464 8.8464 9.6759 9.6759 9.9629 9.9629 10.8940 10.8940 k = 0.4306 0.4090 0.2949 ( 5202 PWs) bands (ev): -20.6740 -20.6740 -20.6506 -20.6506 -9.1801 -9.1801 -7.4387 -7.4387 -7.3754 -7.3754 -5.6694 -5.6694 -5.4941 -5.4941 -5.3132 -5.3132 -5.1630 -5.1630 2.1242 2.1242 2.5526 2.5526 2.8143 2.8143 4.4547 4.4547 4.5291 4.5291 4.6356 4.6356 8.9019 8.9019 9.6841 9.6841 9.9624 9.9624 10.8801 10.8801 k = 0.4236 0.4210 0.2949 ( 5210 PWs) bands (ev): -20.6732 -20.6732 -20.6509 -20.6509 -9.1787 -9.1787 -7.4414 -7.4414 -7.3752 -7.3752 -5.6765 -5.6765 -5.4879 -5.4879 -5.3199 -5.3199 -5.1623 -5.1623 2.1311 2.1311 2.5537 2.5537 2.7959 2.7959 4.4637 4.4637 4.5394 4.5394 4.6343 4.6343 8.9613 8.9613 9.6916 9.6916 9.9636 9.9636 10.8695 10.8695 k = 0.4167 0.4330 0.2949 ( 5208 PWs) bands (ev): -20.6724 -20.6724 -20.6512 -20.6512 -9.1773 -9.1773 -7.4442 -7.4442 -7.3751 -7.3751 -5.6835 -5.6835 -5.4818 -5.4818 -5.3267 -5.3267 -5.1617 -5.1617 2.1381 2.1381 2.5542 2.5542 2.7777 2.7777 4.4729 4.4729 4.5486 4.5486 4.6344 4.6344 9.0237 9.0237 9.6981 9.6981 9.9670 9.9670 10.8632 10.8632 k = 0.4097 0.4450 0.2949 ( 5204 PWs) bands (ev): -20.6714 -20.6714 -20.6516 -20.6516 -9.1759 -9.1759 -7.4469 -7.4469 -7.3750 -7.3750 -5.6901 -5.6901 -5.4757 -5.4757 -5.3337 -5.3337 -5.1613 -5.1613 2.1452 2.1452 2.5539 2.5539 2.7602 2.7602 4.4822 4.4822 4.5561 4.5561 4.6363 4.6363 9.0886 9.0886 9.7032 9.7032 9.9726 9.9726 10.8618 10.8618 k = 0.4028 0.4571 0.2949 ( 5204 PWs) bands (ev): -20.6704 -20.6704 -20.6520 -20.6520 -9.1745 -9.1745 -7.4495 -7.4495 -7.3751 -7.3751 -5.6965 -5.6965 -5.4698 -5.4698 -5.3408 -5.3408 -5.1609 -5.1609 2.1522 2.1522 2.5528 2.5528 2.7438 2.7438 4.4915 4.4915 4.5613 4.5613 4.6404 4.6404 9.1549 9.1549 9.7066 9.7066 9.9806 9.9806 10.8658 10.8658 k = 0.3958 0.4691 0.2949 ( 5208 PWs) bands (ev): -20.6694 -20.6694 -20.6525 -20.6525 -9.1732 -9.1732 -7.4521 -7.4521 -7.3752 -7.3752 -5.7025 -5.7025 -5.4640 -5.4640 -5.3478 -5.3478 -5.1607 -5.1607 2.1590 2.1590 2.5507 2.5507 2.7288 2.7288 4.5006 4.5006 4.5642 4.5642 4.6466 4.6466 9.2218 9.2218 9.7081 9.7081 9.9913 9.9913 10.8758 10.8758 k = 0.3889 0.4811 0.2949 ( 5204 PWs) bands (ev): -20.6684 -20.6684 -20.6530 -20.6530 -9.1719 -9.1719 -7.4545 -7.4545 -7.3754 -7.3754 -5.7081 -5.7081 -5.4583 -5.4583 -5.3548 -5.3548 -5.1606 -5.1606 2.1653 2.1653 2.5478 2.5478 2.7155 2.7155 4.5094 4.5094 4.5654 4.5654 4.6541 4.6541 9.2881 9.2881 9.7075 9.7075 10.0046 10.0046 10.8920 10.8920 k = 0.3819 0.4932 0.2949 ( 5210 PWs) bands (ev): -20.6673 -20.6673 -20.6536 -20.6536 -9.1707 -9.1707 -7.4567 -7.4567 -7.3756 -7.3756 -5.7131 -5.7131 -5.4527 -5.4527 -5.3616 -5.3616 -5.1605 -5.1605 2.1711 2.1711 2.5440 2.5440 2.7041 2.7041 4.5175 4.5175 4.5654 4.5654 4.6623 4.6623 9.3525 9.3525 9.7049 9.7049 10.0205 10.0205 10.9147 10.9147 k = 0.3750 0.5052 0.2949 ( 5218 PWs) bands (ev): -20.6662 -20.6662 -20.6542 -20.6542 -9.1696 -9.1696 -7.4587 -7.4587 -7.3759 -7.3759 -5.7176 -5.7176 -5.4473 -5.4473 -5.3681 -5.3681 -5.1605 -5.1605 2.1763 2.1763 2.5396 2.5396 2.6947 2.6947 4.5249 4.5249 4.5647 4.5647 4.6705 4.6705 9.4135 9.4135 9.7004 9.7004 10.0391 10.0391 10.9441 10.9441 k = 0.3681 0.5172 0.2949 ( 5218 PWs) bands (ev): -20.6651 -20.6651 -20.6549 -20.6549 -9.1686 -9.1686 -7.4605 -7.4605 -7.3762 -7.3762 -5.7215 -5.7215 -5.4422 -5.4422 -5.3744 -5.3744 -5.1606 -5.1606 2.1807 2.1807 2.5351 2.5351 2.6873 2.6873 4.5313 4.5313 4.5640 4.5640 4.6781 4.6781 9.4694 9.4694 9.6941 9.6941 10.0598 10.0598 10.9800 10.9800 k = 0.3611 0.5292 0.2949 ( 5214 PWs) bands (ev): -20.6639 -20.6639 -20.6557 -20.6557 -9.1677 -9.1677 -7.4620 -7.4620 -7.3765 -7.3765 -5.7248 -5.7248 -5.4374 -5.4374 -5.3801 -5.3801 -5.1607 -5.1607 2.1843 2.1843 2.5307 2.5307 2.6815 2.6815 4.5365 4.5365 4.5634 4.5634 4.6848 4.6848 9.5187 9.5187 9.6864 9.6864 10.0819 10.0819 11.0225 11.0225 k = 0.3542 0.5413 0.2949 ( 5214 PWs) bands (ev): -20.6628 -20.6628 -20.6565 -20.6565 -9.1670 -9.1670 -7.4632 -7.4632 -7.3767 -7.3767 -5.7274 -5.7274 -5.4331 -5.4331 -5.3853 -5.3853 -5.1608 -5.1608 2.1869 2.1869 2.5269 2.5269 2.6774 2.6774 4.5405 4.5405 4.5631 4.5631 4.6902 4.6902 9.5597 9.5597 9.6778 9.6778 10.1040 10.1040 11.0714 11.0714 k = 0.3472 0.5533 0.2949 ( 5210 PWs) bands (ev): -20.6617 -20.6617 -20.6574 -20.6574 -9.1665 -9.1665 -7.4640 -7.4640 -7.3770 -7.3770 -5.7293 -5.7293 -5.4295 -5.4295 -5.3894 -5.3894 -5.1609 -5.1609 2.1887 2.1887 2.5240 2.5240 2.6746 2.6746 4.5435 4.5435 4.5629 4.5629 4.6942 4.6942 9.5910 9.5910 9.6692 9.6692 10.1236 10.1236 11.1266 11.1266 k = 0.3403 0.5653 0.2949 ( 5226 PWs) bands (ev): -20.6606 -20.6606 -20.6584 -20.6584 -9.1662 -9.1662 -7.4645 -7.4645 -7.3771 -7.3771 -5.7305 -5.7305 -5.4271 -5.4271 -5.3923 -5.3923 -5.1610 -5.1610 2.1896 2.1896 2.5222 2.5222 2.6730 2.6730 4.5454 4.5454 4.5626 4.5626 4.6966 4.6966 9.6109 9.6109 9.6625 9.6625 10.1377 10.1377 11.1871 11.1871 k = 0.3333 0.5774 0.2949 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1661 -9.1661 -7.4647 -7.4647 -7.3772 -7.3772 -5.7308 -5.7308 -5.4263 -5.4263 -5.3933 -5.3933 -5.1610 -5.1610 2.1899 2.1899 2.5216 2.5216 2.6725 2.6725 4.5461 4.5461 4.5625 4.5625 4.6974 4.6974 9.6174 9.6174 9.6603 9.6603 10.1431 10.1431 11.2388 11.2388 k = 0.3333 0.5774 0.2949 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1661 -9.1661 -7.4647 -7.4647 -7.3772 -7.3772 -5.7308 -5.7308 -5.4263 -5.4263 -5.3933 -5.3933 -5.1610 -5.1610 2.1899 2.1899 2.5216 2.5216 2.6725 2.6725 4.5461 4.5461 4.5625 4.5625 4.6974 4.6974 9.6174 9.6174 9.6603 9.6603 10.1431 10.1431 11.2388 11.2388 k = 0.3264 0.5653 0.2949 ( 5220 PWs) bands (ev): -20.6606 -20.6606 -20.6584 -20.6584 -9.1662 -9.1662 -7.4645 -7.4645 -7.3771 -7.3771 -5.7304 -5.7304 -5.4271 -5.4271 -5.3923 -5.3923 -5.1610 -5.1610 2.1897 2.1897 2.5222 2.5222 2.6729 2.6729 4.5451 4.5451 4.5629 4.5629 4.6967 4.6967 9.6130 9.6130 9.6608 9.6608 10.1371 10.1371 11.1968 11.1968 k = 0.3194 0.5533 0.2949 ( 5218 PWs) bands (ev): -20.6618 -20.6618 -20.6573 -20.6573 -9.1666 -9.1666 -7.4640 -7.4640 -7.3769 -7.3769 -5.7293 -5.7293 -5.4291 -5.4291 -5.3898 -5.3898 -5.1609 -5.1609 2.1892 2.1892 2.5240 2.5240 2.6743 2.6743 4.5416 4.5416 4.5643 4.5643 4.6945 4.6945 9.6040 9.6040 9.6590 9.6590 10.1187 10.1187 11.1399 11.1399 k = 0.3125 0.5413 0.2949 ( 5214 PWs) bands (ev): -20.6631 -20.6631 -20.6563 -20.6563 -9.1671 -9.1671 -7.4632 -7.4632 -7.3764 -7.3764 -5.7273 -5.7273 -5.4318 -5.4318 -5.3863 -5.3863 -5.1606 -5.1606 2.1886 2.1886 2.5268 2.5268 2.6766 2.6766 4.5353 4.5353 4.5668 4.5668 4.6913 4.6913 9.5934 9.5934 9.6530 9.6530 10.0888 10.0888 11.0821 11.0821 k = 0.3056 0.5292 0.2949 ( 5206 PWs) bands (ev): -20.6645 -20.6645 -20.6553 -20.6553 -9.1679 -9.1679 -7.4620 -7.4620 -7.3757 -7.3757 -5.7245 -5.7245 -5.4348 -5.4348 -5.3822 -5.3822 -5.1602 -5.1602 2.1882 2.1882 2.5306 2.5306 2.6797 2.6797 4.5263 4.5263 4.5699 4.5699 4.6876 4.6876 9.5824 9.5824 9.6425 9.6425 10.0493 10.0493 11.0245 11.0245 k = 0.2986 0.5172 0.2949 ( 5212 PWs) bands (ev): -20.6659 -20.6659 -20.6544 -20.6544 -9.1689 -9.1689 -7.4606 -7.4606 -7.3746 -7.3746 -5.7210 -5.7210 -5.4378 -5.4378 -5.3776 -5.3776 -5.1596 -5.1596 2.1881 2.1881 2.5351 2.5351 2.6837 2.6837 4.5147 4.5147 4.5727 4.5727 4.6843 4.6843 9.5715 9.5715 9.6279 9.6279 10.0030 10.0030 10.9674 10.9674 k = 0.2917 0.5052 0.2949 ( 5212 PWs) bands (ev): -20.6675 -20.6675 -20.6535 -20.6535 -9.1702 -9.1702 -7.4589 -7.4589 -7.3732 -7.3732 -5.7166 -5.7166 -5.4406 -5.4406 -5.3729 -5.3729 -5.1588 -5.1588 2.1885 2.1885 2.5402 2.5402 2.6884 2.6884 4.5003 4.5003 4.5744 4.5744 4.6824 4.6824 9.5604 9.5604 9.6099 9.6099 9.9528 9.9528 10.9112 10.9112 k = 0.2847 0.4932 0.2949 ( 5214 PWs) bands (ev): -20.6691 -20.6691 -20.6526 -20.6526 -9.1717 -9.1717 -7.4570 -7.4570 -7.3713 -7.3713 -5.7116 -5.7116 -5.4431 -5.4431 -5.3679 -5.3679 -5.1579 -5.1579 2.1896 2.1896 2.5457 2.5457 2.6939 2.6939 4.4831 4.4831 4.5740 4.5740 4.6833 4.6833 9.5475 9.5475 9.5903 9.5903 9.9014 9.9014 10.8560 10.8560 k = 0.2778 0.4811 0.2949 ( 5222 PWs) bands (ev): -20.6708 -20.6708 -20.6519 -20.6519 -9.1734 -9.1734 -7.4549 -7.4549 -7.3690 -7.3690 -5.7058 -5.7058 -5.4452 -5.4452 -5.3628 -5.3628 -5.1567 -5.1567 2.1916 2.1916 2.5515 2.5515 2.7001 2.7001 4.4631 4.4631 4.5708 4.5708 4.6880 4.6880 9.5292 9.5292 9.5729 9.5729 9.8511 9.8511 10.8020 10.8020 k = 0.2708 0.4691 0.2949 ( 5220 PWs) bands (ev): -20.6725 -20.6725 -20.6511 -20.6511 -9.1753 -9.1753 -7.4528 -7.4528 -7.3661 -7.3661 -5.6995 -5.6995 -5.4468 -5.4468 -5.3577 -5.3577 -5.1553 -5.1553 2.1944 2.1944 2.5574 2.5574 2.7071 2.7071 4.4404 4.4404 4.5646 4.5646 4.6970 4.6970 9.5015 9.5015 9.5616 9.5616 9.8041 9.8041 10.7494 10.7494 k = 0.2639 0.4571 0.2949 ( 5208 PWs) bands (ev): -20.6744 -20.6744 -20.6505 -20.6505 -9.1774 -9.1774 -7.4506 -7.4506 -7.3626 -7.3626 -5.6925 -5.6925 -5.4480 -5.4480 -5.3524 -5.3524 -5.1536 -5.1536 2.1981 2.1981 2.5633 2.5633 2.7148 2.7148 4.4149 4.4149 4.5558 4.5558 4.7100 4.7100 9.4655 9.4655 9.5554 9.5554 9.7617 9.7617 10.6985 10.6985 k = 0.2569 0.4450 0.2949 ( 5208 PWs) bands (ev): -20.6763 -20.6763 -20.6499 -20.6499 -9.1797 -9.1797 -7.4485 -7.4485 -7.3585 -7.3585 -5.6850 -5.6850 -5.4486 -5.4486 -5.3469 -5.3469 -5.1517 -5.1517 2.2029 2.2029 2.5689 2.5689 2.7232 2.7232 4.3871 4.3871 4.5450 4.5450 4.7267 4.7267 9.4235 9.4235 9.5525 9.5525 9.7247 9.7247 10.6494 10.6494 k = 0.2500 0.4330 0.2949 ( 5200 PWs) bands (ev): -20.6783 -20.6783 -20.6493 -20.6493 -9.1822 -9.1822 -7.4464 -7.4464 -7.3538 -7.3538 -5.6771 -5.6771 -5.4485 -5.4485 -5.3414 -5.3414 -5.1495 -5.1495 2.2085 2.2085 2.5740 2.5740 2.7323 2.7323 4.3571 4.3571 4.5327 4.5327 4.7466 4.7466 9.3774 9.3774 9.5522 9.5522 9.6931 9.6931 10.6024 10.6024 k = 0.2431 0.4210 0.2949 ( 5204 PWs) bands (ev): -20.6803 -20.6803 -20.6488 -20.6488 -9.1849 -9.1849 -7.4443 -7.4443 -7.3483 -7.3483 -5.6690 -5.6690 -5.4477 -5.4477 -5.3357 -5.3357 -5.1470 -5.1470 2.2152 2.2152 2.5787 2.5787 2.7422 2.7422 4.3254 4.3254 4.5192 4.5192 4.7695 4.7695 9.3288 9.3288 9.5538 9.5538 9.6664 9.6664 10.5575 10.5575 k = 0.2361 0.4090 0.2949 ( 5204 PWs) bands (ev): -20.6825 -20.6825 -20.6484 -20.6484 -9.1877 -9.1877 -7.4424 -7.4424 -7.3423 -7.3423 -5.6606 -5.6606 -5.4461 -5.4461 -5.3299 -5.3299 -5.1443 -5.1443 2.2226 2.2226 2.5825 2.5825 2.7528 2.7528 4.2922 4.2922 4.5048 4.5048 4.7952 4.7952 9.2793 9.2793 9.5573 9.5573 9.6442 9.6442 10.5150 10.5150 k = 0.2292 0.3969 0.2949 ( 5204 PWs) bands (ev): -20.6846 -20.6846 -20.6481 -20.6481 -9.1907 -9.1907 -7.4405 -7.4405 -7.3356 -7.3356 -5.6521 -5.6521 -5.4436 -5.4436 -5.3239 -5.3239 -5.1413 -5.1413 2.2308 2.2308 2.5855 2.5855 2.7641 2.7641 4.2582 4.2582 4.4894 4.4894 4.8235 4.8235 9.2300 9.2300 9.5618 9.5618 9.6262 9.6262 10.4751 10.4751 k = 0.2222 0.3849 0.2949 ( 5198 PWs) bands (ev): -20.6869 -20.6869 -20.6478 -20.6478 -9.1938 -9.1938 -7.4388 -7.4388 -7.3282 -7.3282 -5.6438 -5.6438 -5.4401 -5.4401 -5.3178 -5.3178 -5.1381 -5.1381 2.2396 2.2396 2.5874 2.5874 2.7762 2.7762 4.2236 4.2236 4.4733 4.4733 4.8545 4.8545 9.1820 9.1820 9.5665 9.5665 9.6130 9.6130 10.4379 10.4379 k = 0.2153 0.3729 0.2949 ( 5210 PWs) bands (ev): -20.6891 -20.6891 -20.6476 -20.6476 -9.1970 -9.1970 -7.4372 -7.4372 -7.3204 -7.3204 -5.6357 -5.6357 -5.4356 -5.4356 -5.3114 -5.3114 -5.1346 -5.1346 2.2488 2.2488 2.5883 2.5883 2.7890 2.7890 4.1890 4.1890 4.4564 4.4564 4.8881 4.8881 9.1361 9.1361 9.5684 9.5684 9.6065 9.6065 10.4036 10.4036 k = 0.2083 0.3608 0.2949 ( 5206 PWs) bands (ev): -20.6914 -20.6914 -20.6475 -20.6475 -9.2003 -9.2003 -7.4357 -7.4357 -7.3119 -7.3119 -5.6279 -5.6279 -5.4298 -5.4298 -5.3049 -5.3049 -5.1309 -5.1309 2.2581 2.2581 2.5880 2.5880 2.8025 2.8025 4.1548 4.1548 4.4387 4.4387 4.9243 4.9243 9.0930 9.0930 9.5651 9.5651 9.6089 9.6089 10.3723 10.3723 k = 0.2014 0.3488 0.2949 ( 5206 PWs) bands (ev): -20.6938 -20.6938 -20.6474 -20.6474 -9.2037 -9.2037 -7.4343 -7.4343 -7.3030 -7.3030 -5.6206 -5.6206 -5.4229 -5.4229 -5.2981 -5.2981 -5.1270 -5.1270 2.2672 2.2672 2.5868 2.5868 2.8165 2.8165 4.1215 4.1215 4.4202 4.4202 4.9630 4.9630 9.0530 9.0530 9.5585 9.5585 9.6177 9.6177 10.3442 10.3442 k = 0.1944 0.3368 0.2949 ( 5210 PWs) bands (ev): -20.6961 -20.6961 -20.6474 -20.6474 -9.2071 -9.2071 -7.4330 -7.4330 -7.2937 -7.2937 -5.6139 -5.6139 -5.4147 -5.4147 -5.2910 -5.2910 -5.1229 -5.1229 2.2755 2.2755 2.5848 2.5848 2.8311 2.8311 4.0894 4.0894 4.4009 4.4009 5.0043 5.0043 9.0167 9.0167 9.5513 9.5513 9.6298 9.6298 10.3194 10.3194 k = 0.1875 0.3248 0.2949 ( 5206 PWs) bands (ev): -20.6985 -20.6985 -20.6474 -20.6474 -9.2106 -9.2106 -7.4317 -7.4317 -7.2841 -7.2841 -5.6078 -5.6078 -5.4054 -5.4054 -5.2837 -5.2837 -5.1185 -5.1185 2.2826 2.2826 2.5825 2.5825 2.8462 2.8462 4.0591 4.0591 4.3807 4.3807 5.0481 5.0481 8.9843 8.9843 9.5444 9.5444 9.6436 9.6436 10.2981 10.2981 k = 0.1806 0.3127 0.2949 ( 5202 PWs) bands (ev): -20.7009 -20.7009 -20.6475 -20.6475 -9.2142 -9.2142 -7.4306 -7.4306 -7.2741 -7.2741 -5.6024 -5.6024 -5.3949 -5.3949 -5.2760 -5.2760 -5.1140 -5.1140 2.2876 2.2876 2.5804 2.5804 2.8615 2.8615 4.0308 4.0308 4.3596 4.3596 5.0946 5.0946 8.9562 8.9562 9.5380 9.5380 9.6586 9.6586 10.2802 10.2802 k = 0.1736 0.3007 0.2949 ( 5202 PWs) bands (ev): -20.7033 -20.7033 -20.6477 -20.6477 -9.2177 -9.2177 -7.4295 -7.4295 -7.2640 -7.2640 -5.5976 -5.5976 -5.3834 -5.3834 -5.2680 -5.2680 -5.1094 -5.1094 2.2898 2.2898 2.5793 2.5793 2.8771 2.8771 4.0049 4.0049 4.3375 4.3375 5.1435 5.1435 8.9325 8.9325 9.5320 9.5320 9.6742 9.6742 10.2656 10.2656 k = 0.1667 0.2887 0.2949 ( 5210 PWs) bands (ev): -20.7057 -20.7057 -20.6479 -20.6479 -9.2213 -9.2213 -7.4284 -7.4284 -7.2536 -7.2536 -5.5934 -5.5934 -5.3711 -5.3711 -5.2596 -5.2596 -5.1046 -5.1046 2.2884 2.2884 2.5797 2.5797 2.8929 2.8929 3.9816 3.9816 4.3145 4.3145 5.1950 5.1950 8.9133 8.9133 9.5263 9.5263 9.6903 9.6903 10.2542 10.2542 k = 0.1597 0.2766 0.2949 ( 5218 PWs) bands (ev): -20.7081 -20.7081 -20.6481 -20.6481 -9.2249 -9.2249 -7.4274 -7.4274 -7.2431 -7.2431 -5.5898 -5.5898 -5.3582 -5.3582 -5.2508 -5.2508 -5.0997 -5.0997 2.2827 2.2827 2.5825 2.5825 2.9086 2.9086 3.9610 3.9610 4.2906 4.2906 5.2490 5.2490 8.8988 8.8988 9.5206 9.5206 9.7065 9.7065 10.2449 10.2449 k = 0.1528 0.2646 0.2949 ( 5214 PWs) bands (ev): -20.7104 -20.7104 -20.6484 -20.6484 -9.2285 -9.2285 -7.4264 -7.4264 -7.2326 -7.2326 -5.5866 -5.5866 -5.3448 -5.3448 -5.2416 -5.2416 -5.0948 -5.0948 2.2723 2.2723 2.5880 2.5880 2.9243 2.9243 3.9433 3.9433 4.2658 4.2658 5.3055 5.3055 8.8889 8.8889 9.5148 9.5148 9.7227 9.7227 10.2325 10.2325 k = 0.1458 0.2526 0.2949 ( 5214 PWs) bands (ev): -20.7128 -20.7128 -20.6488 -20.6488 -9.2320 -9.2320 -7.4255 -7.4255 -7.2221 -7.2221 -5.5839 -5.5839 -5.3311 -5.3311 -5.2318 -5.2318 -5.0898 -5.0898 2.2572 2.2572 2.5964 2.5964 2.9398 2.9398 3.9285 3.9285 4.2401 4.2401 5.3643 5.3643 8.8835 8.8835 9.5085 9.5085 9.7389 9.7389 10.1821 10.1821 k = 0.1389 0.2406 0.2949 ( 5214 PWs) bands (ev): -20.7151 -20.7151 -20.6491 -20.6491 -9.2355 -9.2355 -7.4246 -7.4246 -7.2117 -7.2117 -5.5815 -5.5815 -5.3174 -5.3174 -5.2215 -5.2215 -5.0847 -5.0847 2.2378 2.2378 2.6074 2.6074 2.9551 2.9551 3.9166 3.9166 4.2136 4.2136 5.4255 5.4255 8.8825 8.8825 9.5017 9.5017 9.7550 9.7550 10.1015 10.1015 k = 0.1319 0.2285 0.2949 ( 5214 PWs) bands (ev): -20.7173 -20.7173 -20.6495 -20.6495 -9.2389 -9.2389 -7.4238 -7.4238 -7.2013 -7.2013 -5.5795 -5.5795 -5.3040 -5.3040 -5.2106 -5.2106 -5.0796 -5.0796 2.2145 2.2145 2.6208 2.6208 2.9701 2.9701 3.9074 3.9074 4.1864 4.1864 5.4889 5.4889 8.8855 8.8855 9.4941 9.4941 9.7711 9.7711 10.0206 10.0206 k = 0.1250 0.2165 0.2949 ( 5222 PWs) bands (ev): -20.7195 -20.7195 -20.6499 -20.6499 -9.2423 -9.2423 -7.4230 -7.4230 -7.1912 -7.1912 -5.5777 -5.5777 -5.2909 -5.2909 -5.1992 -5.1992 -5.0746 -5.0746 2.1880 2.1880 2.6359 2.6359 2.9848 2.9848 3.9007 3.9007 4.1587 4.1587 5.5544 5.5544 8.8923 8.8923 9.4855 9.4855 9.7870 9.7870 9.9439 9.9439 k = 0.1181 0.2045 0.2949 ( 5214 PWs) bands (ev): -20.7216 -20.7216 -20.6503 -20.6503 -9.2455 -9.2455 -7.4222 -7.4222 -7.1812 -7.1812 -5.5761 -5.5761 -5.2783 -5.2783 -5.1872 -5.1872 -5.0696 -5.0696 2.1592 2.1592 2.6523 2.6523 2.9993 2.9993 3.8963 3.8963 4.1305 4.1305 5.6219 5.6219 8.9022 8.9022 9.4756 9.4756 9.8020 9.8020 9.8741 9.8741 k = 0.1111 0.1925 0.2949 ( 5214 PWs) bands (ev): -20.7237 -20.7237 -20.6507 -20.6507 -9.2487 -9.2487 -7.4215 -7.4215 -7.1716 -7.1716 -5.5747 -5.5747 -5.2664 -5.2664 -5.1747 -5.1747 -5.0646 -5.0646 2.1285 2.1285 2.6696 2.6696 3.0134 3.0134 3.8939 3.8939 4.1022 4.1022 5.6911 5.6911 8.9145 8.9145 9.4639 9.4639 9.7993 9.7993 9.8294 9.8294 k = 0.1042 0.1804 0.2949 ( 5226 PWs) bands (ev): -20.7257 -20.7257 -20.6511 -20.6511 -9.2517 -9.2517 -7.4208 -7.4208 -7.1623 -7.1623 -5.5735 -5.5735 -5.2552 -5.2552 -5.1619 -5.1619 -5.0598 -5.0598 2.0967 2.0967 2.6874 2.6874 3.0273 3.0273 3.8931 3.8931 4.0740 4.0740 5.7617 5.7617 8.9283 8.9283 9.4495 9.4495 9.7509 9.7509 9.8393 9.8393 k = 0.0972 0.1684 0.2949 ( 5234 PWs) bands (ev): -20.7276 -20.7276 -20.6516 -20.6516 -9.2546 -9.2546 -7.4202 -7.4202 -7.1533 -7.1533 -5.5724 -5.5724 -5.2447 -5.2447 -5.1489 -5.1489 -5.0550 -5.0550 2.0643 2.0643 2.7054 2.7054 3.0409 3.0409 3.8933 3.8933 4.0462 4.0462 5.8336 5.8336 8.9427 8.9427 9.4311 9.4311 9.7090 9.7090 9.8532 9.8532 k = 0.0903 0.1564 0.2949 ( 5242 PWs) bands (ev): -20.7294 -20.7294 -20.6520 -20.6520 -9.2574 -9.2574 -7.4196 -7.4196 -7.1448 -7.1448 -5.5714 -5.5714 -5.2350 -5.2350 -5.1358 -5.1358 -5.0504 -5.0504 2.0319 2.0319 2.7231 2.7231 3.0543 3.0543 3.8938 3.8938 4.0197 4.0197 5.9064 5.9064 8.9563 8.9563 9.4076 9.4076 9.6809 9.6809 9.8636 9.8636 k = 0.0833 0.1443 0.2949 ( 5238 PWs) bands (ev): -20.7311 -20.7311 -20.6524 -20.6524 -9.2600 -9.2600 -7.4191 -7.4191 -7.1367 -7.1367 -5.5705 -5.5705 -5.2260 -5.2260 -5.1229 -5.1229 -5.0460 -5.0460 2.0000 2.0000 2.7404 2.7404 3.0676 3.0676 3.8934 3.8934 3.9955 3.9955 5.9795 5.9795 8.9683 8.9683 9.3786 9.3786 9.6681 9.6681 9.8632 9.8632 k = 0.0764 0.1323 0.2949 ( 5238 PWs) bands (ev): -20.7327 -20.7327 -20.6528 -20.6528 -9.2625 -9.2625 -7.4186 -7.4186 -7.1292 -7.1292 -5.5697 -5.5697 -5.2177 -5.2177 -5.1104 -5.1104 -5.0417 -5.0417 1.9689 1.9689 2.7569 2.7569 3.0807 3.0807 3.8902 3.8902 3.9755 3.9755 6.0526 6.0526 8.9775 8.9775 9.3457 9.3457 9.6701 9.6701 9.8351 9.8351 k = 0.0694 0.1203 0.2949 ( 5234 PWs) bands (ev): -20.7341 -20.7341 -20.6532 -20.6532 -9.2648 -9.2648 -7.4181 -7.4181 -7.1221 -7.1221 -5.5691 -5.5691 -5.2102 -5.2102 -5.0984 -5.0984 -5.0375 -5.0375 1.9392 1.9392 2.7725 2.7725 3.0936 3.0936 3.8817 3.8817 3.9621 3.9621 6.1250 6.1250 8.9837 8.9837 9.3110 9.3110 9.6836 9.6836 9.7689 9.7689 k = 0.0625 0.1083 0.2949 ( 5234 PWs) bands (ev): -20.7355 -20.7355 -20.6535 -20.6535 -9.2669 -9.2669 -7.4177 -7.4177 -7.1157 -7.1157 -5.5684 -5.5684 -5.2033 -5.2033 -5.0873 -5.0873 -5.0336 -5.0336 1.9112 1.9112 2.7870 2.7870 3.1064 3.1064 3.8672 3.8672 3.9560 3.9560 6.1960 6.1960 8.9865 8.9865 9.2765 9.2765 9.6654 9.6654 9.7229 9.7229 k = 0.0556 0.0962 0.2949 ( 5234 PWs) bands (ev): -20.7367 -20.7367 -20.6539 -20.6539 -9.2688 -9.2688 -7.4174 -7.4174 -7.1098 -7.1098 -5.5679 -5.5679 -5.1970 -5.1970 -5.0770 -5.0770 -5.0298 -5.0298 1.8853 1.8853 2.8001 2.8001 3.1188 3.1188 3.8488 3.8488 3.9552 3.9552 6.2646 6.2646 8.9865 8.9865 9.2435 9.2435 9.5744 9.5744 9.7540 9.7540 k = 0.0486 0.0842 0.2949 ( 5238 PWs) bands (ev): -20.7378 -20.7378 -20.6542 -20.6542 -9.2705 -9.2705 -7.4171 -7.4171 -7.1046 -7.1046 -5.5674 -5.5674 -5.1915 -5.1915 -5.0678 -5.0678 -5.0262 -5.0262 1.8617 1.8617 2.8118 2.8118 3.1307 3.1307 3.8292 3.8292 3.9572 3.9572 6.3299 6.3299 8.9841 8.9841 9.2128 9.2128 9.4821 9.4821 9.7965 9.7965 k = 0.0417 0.0722 0.2949 ( 5226 PWs) bands (ev): -20.7387 -20.7387 -20.6544 -20.6544 -9.2720 -9.2720 -7.4168 -7.4168 -7.1000 -7.1000 -5.5670 -5.5670 -5.1867 -5.1867 -5.0599 -5.0599 -5.0228 -5.0228 1.8407 1.8407 2.8221 2.8221 3.1420 3.1420 3.8100 3.8100 3.9604 3.9604 6.3907 6.3907 8.9801 8.9801 9.1850 9.1850 9.3962 9.3962 9.8442 9.8442 k = 0.0347 0.0601 0.2949 ( 5226 PWs) bands (ev): -20.7396 -20.7396 -20.6547 -20.6547 -9.2733 -9.2733 -7.4166 -7.4166 -7.0961 -7.0961 -5.5667 -5.5667 -5.1826 -5.1826 -5.0532 -5.0532 -5.0197 -5.0197 1.8225 1.8225 2.8307 2.8307 3.1523 3.1523 3.7924 3.7924 3.9639 3.9639 6.4457 6.4457 8.9753 8.9753 9.1599 9.1599 9.3201 9.3201 9.8940 9.8940 k = 0.0278 0.0481 0.2949 ( 5224 PWs) bands (ev): -20.7402 -20.7402 -20.6549 -20.6549 -9.2743 -9.2743 -7.4164 -7.4164 -7.0929 -7.0929 -5.5664 -5.5664 -5.1792 -5.1792 -5.0479 -5.0479 -5.0168 -5.0168 1.8074 1.8074 2.8378 2.8378 3.1614 3.1614 3.7770 3.7770 3.9672 3.9672 6.4935 6.4935 8.9704 8.9704 9.1374 9.1374 9.2563 9.2563 9.9428 9.9428 k = 0.0208 0.0361 0.2949 ( 5230 PWs) bands (ev): -20.7408 -20.7408 -20.6550 -20.6550 -9.2752 -9.2752 -7.4162 -7.4162 -7.0903 -7.0903 -5.5662 -5.5662 -5.1765 -5.1765 -5.0439 -5.0439 -5.0144 -5.0144 1.7955 1.7955 2.8434 2.8434 3.1690 3.1690 3.7644 3.7644 3.9700 3.9700 6.5327 6.5327 8.9660 8.9660 9.1167 9.1167 9.2074 9.2074 9.9870 9.9870 k = 0.0139 0.0241 0.2949 ( 5230 PWs) bands (ev): -20.7411 -20.7411 -20.6551 -20.6551 -9.2757 -9.2757 -7.4161 -7.4161 -7.0885 -7.0885 -5.5661 -5.5661 -5.1746 -5.1746 -5.0411 -5.0411 -5.0125 -5.0125 1.7868 1.7868 2.8473 2.8473 3.1746 3.1746 3.7551 3.7551 3.9722 3.9722 6.5618 6.5618 8.9625 8.9625 9.0981 9.0981 9.1750 9.1750 10.0222 10.0222 k = 0.0069 0.0120 0.2949 ( 5236 PWs) bands (ev): -20.7414 -20.7414 -20.6552 -20.6552 -9.2761 -9.2761 -7.4161 -7.4161 -7.0874 -7.0874 -5.5660 -5.5660 -5.1735 -5.1735 -5.0395 -5.0395 -5.0113 -5.0113 1.7816 1.7816 2.8496 2.8496 3.1781 3.1781 3.7493 3.7493 3.9735 3.9735 6.5798 6.5798 8.9602 8.9602 9.0843 9.0843 9.1576 9.1576 10.0435 10.0435 k = 0.0000 0.0000 0.2949 ( 5240 PWs) bands (ev): -20.7414 -20.7414 -20.6552 -20.6552 -9.2762 -9.2762 -7.4160 -7.4160 -7.0871 -7.0871 -5.5659 -5.5659 -5.1731 -5.1731 -5.0389 -5.0389 -5.0109 -5.0109 1.7799 1.7799 2.8504 2.8504 3.1793 3.1793 3.7474 3.7474 3.9740 3.9740 6.5858 6.5858 8.9595 8.9595 9.0792 9.0792 9.1522 9.1522 10.0488 10.0488 k = 0.5000 0.2887 0.2949 ( 5208 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1877 -9.1877 -7.4220 -7.4220 -7.3782 -7.3782 -5.6142 -5.6142 -5.5418 -5.5418 -5.2739 -5.2739 -5.1699 -5.1699 2.0852 2.0852 2.5376 2.5376 2.9290 2.9290 4.3982 4.3982 4.4655 4.4655 4.6545 4.6545 8.5891 8.5891 9.6245 9.6245 9.9881 9.9881 11.0189 11.0189 k = 0.5000 0.2887 0.2808 ( 5198 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1876 -9.1876 -7.4224 -7.4224 -7.3777 -7.3777 -5.6142 -5.6142 -5.5418 -5.5418 -5.2743 -5.2743 -5.1694 -5.1694 2.0851 2.0851 2.5374 2.5374 2.9288 2.9288 4.3948 4.3948 4.4693 4.4693 4.6544 4.6544 8.5926 8.5926 9.6265 9.6265 9.9894 9.9894 11.0173 11.0173 k = 0.5000 0.2887 0.2668 ( 5208 PWs) bands (ev): -20.6782 -20.6782 -20.6494 -20.6494 -9.1876 -9.1876 -7.4237 -7.4237 -7.3765 -7.3765 -5.6143 -5.6143 -5.5420 -5.5420 -5.2753 -5.2753 -5.1681 -5.1681 2.0848 2.0848 2.5368 2.5368 2.9280 2.9280 4.3864 4.3864 4.4790 4.4790 4.6540 4.6540 8.6033 8.6033 9.6323 9.6323 9.9933 9.9933 11.0127 11.0127 k = 0.5000 0.2887 0.2527 ( 5200 PWs) bands (ev): -20.6783 -20.6783 -20.6493 -20.6493 -9.1874 -9.1874 -7.4257 -7.4257 -7.3746 -7.3746 -5.6144 -5.6144 -5.5423 -5.5423 -5.2770 -5.2770 -5.1660 -5.1660 2.0843 2.0843 2.5358 2.5358 2.9268 2.9268 4.3754 4.3754 4.4922 4.4922 4.6534 4.6534 8.6210 8.6210 9.6420 9.6420 9.9995 9.9995 11.0057 11.0057 k = 0.5000 0.2887 0.2387 ( 5206 PWs) bands (ev): -20.6783 -20.6783 -20.6493 -20.6493 -9.1873 -9.1873 -7.4282 -7.4282 -7.3723 -7.3723 -5.6147 -5.6147 -5.5426 -5.5426 -5.2793 -5.2793 -5.1631 -5.1631 2.0836 2.0836 2.5346 2.5346 2.9252 2.9252 4.3634 4.3634 4.5070 4.5070 4.6526 4.6526 8.6455 8.6455 9.6554 9.6554 10.0078 10.0078 10.9969 10.9969 k = 0.5000 0.2887 0.2246 ( 5202 PWs) bands (ev): -20.6784 -20.6784 -20.6492 -20.6492 -9.1870 -9.1870 -7.4310 -7.4310 -7.3696 -7.3696 -5.6151 -5.6151 -5.5427 -5.5427 -5.2823 -5.2823 -5.1596 -5.1596 2.0826 2.0826 2.5331 2.5331 2.9231 2.9231 4.3510 4.3510 4.5228 4.5228 4.6517 4.6517 8.6768 8.6768 9.6723 9.6723 10.0177 10.0177 10.9872 10.9872 k = 0.5000 0.2887 0.2106 ( 5204 PWs) bands (ev): -20.6784 -20.6784 -20.6492 -20.6492 -9.1868 -9.1868 -7.4341 -7.4341 -7.3667 -7.3667 -5.6158 -5.6158 -5.5426 -5.5426 -5.2857 -5.2857 -5.1555 -5.1555 2.0814 2.0814 2.5315 2.5315 2.9208 2.9208 4.3387 4.3387 4.5389 4.5389 4.6510 4.6510 8.7145 8.7145 9.6927 9.6927 10.0287 10.0287 10.9781 10.9781 k = 0.5000 0.2887 0.1966 ( 5200 PWs) bands (ev): -20.6785 -20.6785 -20.6491 -20.6491 -9.1865 -9.1865 -7.4373 -7.4373 -7.3637 -7.3637 -5.6167 -5.6167 -5.5423 -5.5423 -5.2897 -5.2897 -5.1510 -5.1510 2.0799 2.0799 2.5299 2.5299 2.9183 2.9183 4.3265 4.3265 4.5547 4.5547 4.6506 4.6506 8.7585 8.7585 9.7162 9.7162 10.0400 10.0400 10.9707 10.9707 k = 0.5000 0.2887 0.1825 ( 5196 PWs) bands (ev): -20.6786 -20.6786 -20.6490 -20.6490 -9.1862 -9.1862 -7.4405 -7.4405 -7.3606 -7.3606 -5.6179 -5.6179 -5.5415 -5.5415 -5.2941 -5.2941 -5.1461 -5.1461 2.0781 2.0781 2.5283 2.5283 2.9155 2.9155 4.3146 4.3146 4.5699 4.5699 4.6508 4.6508 8.8082 8.8082 9.7425 9.7425 10.0508 10.0508 10.9665 10.9665 k = 0.5000 0.2887 0.1685 ( 5192 PWs) bands (ev): -20.6786 -20.6786 -20.6490 -20.6490 -9.1859 -9.1859 -7.4437 -7.4437 -7.3576 -7.3576 -5.6194 -5.6194 -5.5403 -5.5403 -5.2989 -5.2989 -5.1410 -5.1410 2.0760 2.0760 2.5268 2.5268 2.9127 2.9127 4.3032 4.3032 4.5835 4.5835 4.6524 4.6524 8.8634 8.8634 9.7713 9.7713 10.0604 10.0604 10.9671 10.9671 k = 0.5000 0.2887 0.1544 ( 5190 PWs) bands (ev): -20.6787 -20.6787 -20.6489 -20.6489 -9.1855 -9.1855 -7.4468 -7.4468 -7.3547 -7.3547 -5.6211 -5.6211 -5.5387 -5.5387 -5.3039 -5.3039 -5.1359 -5.1359 2.0736 2.0736 2.5255 2.5255 2.9098 2.9098 4.2922 4.2922 4.5947 4.5947 4.6560 4.6560 8.9235 8.9235 9.8021 9.8021 10.0680 10.0680 10.9736 10.9736 k = 0.5000 0.2887 0.1404 ( 5194 PWs) bands (ev): -20.6788 -20.6788 -20.6488 -20.6488 -9.1852 -9.1852 -7.4498 -7.4498 -7.3519 -7.3519 -5.6230 -5.6230 -5.5366 -5.5366 -5.3091 -5.3091 -5.1308 -5.1308 2.0711 2.0711 2.5245 2.5245 2.9070 2.9070 4.2818 4.2818 4.6027 4.6027 4.6622 4.6622 8.9880 8.9880 9.8343 9.8343 10.0730 10.0730 10.9870 10.9870 k = 0.5000 0.2887 0.1264 ( 5188 PWs) bands (ev): -20.6789 -20.6789 -20.6487 -20.6487 -9.1848 -9.1848 -7.4527 -7.4527 -7.3493 -7.3493 -5.6251 -5.6251 -5.5342 -5.5342 -5.3144 -5.3144 -5.1258 -5.1258 2.0683 2.0683 2.5236 2.5236 2.9043 2.9043 4.2721 4.2721 4.6074 4.6074 4.6709 4.6709 9.0561 9.0561 9.8672 9.8672 10.0751 10.0751 11.0081 11.0081 k = 0.5000 0.2887 0.1123 ( 5182 PWs) bands (ev): -20.6789 -20.6789 -20.6486 -20.6486 -9.1845 -9.1845 -7.4553 -7.4553 -7.3469 -7.3469 -5.6272 -5.6272 -5.5315 -5.5315 -5.3197 -5.3197 -5.1211 -5.1211 2.0655 2.0655 2.5231 2.5231 2.9017 2.9017 4.2631 4.2631 4.6097 4.6097 4.6811 4.6811 9.1270 9.1270 9.8998 9.8998 10.0744 10.0744 11.0368 11.0368 k = 0.5000 0.2887 0.0983 ( 5182 PWs) bands (ev): -20.6790 -20.6790 -20.6486 -20.6486 -9.1842 -9.1842 -7.4577 -7.4577 -7.3447 -7.3447 -5.6292 -5.6292 -5.5287 -5.5287 -5.3249 -5.3249 -5.1167 -5.1167 2.0627 2.0627 2.5227 2.5227 2.8993 2.8993 4.2549 4.2549 4.6105 4.6105 4.6918 4.6918 9.1996 9.1996 9.9310 9.9310 10.0714 10.0714 11.0723 11.0723 k = 0.5000 0.2887 0.0842 ( 5186 PWs) bands (ev): -20.6791 -20.6791 -20.6485 -20.6485 -9.1839 -9.1839 -7.4598 -7.4598 -7.3428 -7.3428 -5.6312 -5.6312 -5.5259 -5.5259 -5.3297 -5.3297 -5.1127 -5.1127 2.0600 2.0600 2.5225 2.5225 2.8972 2.8972 4.2476 4.2476 4.6104 4.6104 4.7021 4.7021 9.2727 9.2727 9.9584 9.9584 10.0676 10.0676 11.1119 11.1119 k = 0.5000 0.2887 0.0702 ( 5190 PWs) bands (ev): -20.6791 -20.6791 -20.6484 -20.6484 -9.1836 -9.1836 -7.4617 -7.4617 -7.3411 -7.3411 -5.6329 -5.6329 -5.5231 -5.5231 -5.3342 -5.3342 -5.1092 -5.1092 2.0576 2.0576 2.5225 2.5225 2.8953 2.8953 4.2413 4.2413 4.6100 4.6100 4.7115 4.7115 9.3443 9.3443 9.9785 9.9785 10.0661 10.0661 11.1468 11.1468 k = 0.5000 0.2887 0.0562 ( 5180 PWs) bands (ev): -20.6792 -20.6792 -20.6484 -20.6484 -9.1834 -9.1834 -7.4632 -7.4632 -7.3397 -7.3397 -5.6345 -5.6345 -5.5206 -5.5206 -5.3381 -5.3381 -5.1063 -5.1063 2.0554 2.0554 2.5226 2.5226 2.8938 2.8938 4.2360 4.2360 4.6094 4.6094 4.7195 4.7195 9.4122 9.4122 9.9869 9.9869 10.0709 10.0709 11.1491 11.1491 k = 0.5000 0.2887 0.0421 ( 5184 PWs) bands (ev): -20.6792 -20.6792 -20.6484 -20.6484 -9.1832 -9.1832 -7.4644 -7.4644 -7.3385 -7.3385 -5.6357 -5.6357 -5.5185 -5.5185 -5.3414 -5.3414 -5.1039 -5.1039 2.0536 2.0536 2.5227 2.5227 2.8925 2.8925 4.2318 4.2318 4.6088 4.6088 4.7260 4.7260 9.4733 9.4733 9.9837 9.9837 10.0816 10.0816 11.1102 11.1102 k = 0.5000 0.2887 0.0281 ( 5200 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1831 -9.1831 -7.4653 -7.4653 -7.3377 -7.3377 -5.6366 -5.6366 -5.5168 -5.5168 -5.3438 -5.3438 -5.1022 -5.1022 2.0523 2.0523 2.5228 2.5228 2.8916 2.8916 4.2288 4.2288 4.6084 4.6084 4.7307 4.7307 9.5232 9.5232 9.9748 9.9748 10.0931 10.0931 11.0671 11.0671 k = 0.5000 0.2887 0.0140 ( 5220 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1830 -9.1830 -7.4658 -7.4658 -7.3373 -7.3373 -5.6372 -5.6372 -5.5158 -5.5158 -5.3453 -5.3453 -5.1012 -5.1012 2.0514 2.0514 2.5229 2.5229 2.8911 2.8911 4.2270 4.2270 4.6081 4.6081 4.7336 4.7336 9.5567 9.5567 9.9662 9.9662 10.1014 10.1014 11.0374 11.0374 k = 0.5000 0.2887-0.0000 ( 5222 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1830 -9.1830 -7.4660 -7.4660 -7.3371 -7.3371 -5.6374 -5.6374 -5.5155 -5.5155 -5.3458 -5.3458 -5.1008 -5.1008 2.0512 2.0512 2.5229 2.5229 2.8909 2.8909 4.2264 4.2264 4.6079 4.6079 4.7346 4.7346 9.5686 9.5686 9.9627 9.9627 10.1043 10.1043 11.0270 11.0270 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1707 -9.1707 -7.4574 -7.4574 -7.3610 -7.3610 -5.6628 -5.6628 -5.4413 -5.4413 -5.3906 -5.3906 -5.2634 -5.2634 2.2466 2.2466 2.5546 2.5546 2.7063 2.7063 4.5392 4.5392 4.5592 4.5592 4.6744 4.6744 9.4004 9.4004 9.4161 9.4161 9.9251 9.9251 11.1463 11.1463 k = 0.3333 0.5774 0.0140 ( 5190 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1707 -9.1707 -7.4574 -7.4574 -7.3611 -7.3611 -5.6632 -5.6632 -5.4412 -5.4412 -5.3908 -5.3908 -5.2627 -5.2627 2.2463 2.2463 2.5545 2.5545 2.7061 2.7061 4.5394 4.5394 4.5592 4.5592 4.6745 4.6745 9.4018 9.4018 9.4173 9.4173 9.9268 9.9268 11.1433 11.1433 k = 0.3333 0.5774 0.0281 ( 5193 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1706 -9.1706 -7.4575 -7.4575 -7.3614 -7.3614 -5.6645 -5.6645 -5.4410 -5.4410 -5.3912 -5.3912 -5.2604 -5.2604 2.2453 2.2453 2.5539 2.5539 2.7055 2.7055 4.5397 4.5397 4.5589 4.5589 4.6749 4.6749 9.4061 9.4061 9.4209 9.4209 9.9318 9.9318 11.1345 11.1345 k = 0.3333 0.5774 0.0421 ( 5205 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1705 -9.1705 -7.4578 -7.4578 -7.3618 -7.3618 -5.6666 -5.6666 -5.4406 -5.4406 -5.3919 -5.3919 -5.2568 -5.2568 2.2438 2.2438 2.5530 2.5530 2.7046 2.7046 4.5404 4.5404 4.5585 4.5585 4.6755 4.6755 9.4132 9.4132 9.4267 9.4267 9.9399 9.9399 11.1206 11.1206 k = 0.3333 0.5774 0.0562 ( 5205 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1703 -9.1703 -7.4580 -7.4580 -7.3624 -7.3624 -5.6695 -5.6695 -5.4400 -5.4400 -5.3927 -5.3927 -5.2519 -5.2519 2.2416 2.2416 2.5518 2.5518 2.7033 2.7033 4.5412 4.5412 4.5580 4.5580 4.6764 4.6764 9.4230 9.4230 9.4347 9.4347 9.9510 9.9510 11.1027 11.1027 k = 0.3333 0.5774 0.0702 ( 5202 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1701 -9.1701 -7.4584 -7.4584 -7.3632 -7.3632 -5.6730 -5.6730 -5.4393 -5.4393 -5.3935 -5.3935 -5.2461 -5.2461 2.2390 2.2390 2.5502 2.5502 2.7017 2.7017 4.5423 4.5423 4.5574 4.5574 4.6775 4.6775 9.4351 9.4351 9.4446 9.4446 9.9648 9.9648 11.0822 11.0822 k = 0.3333 0.5774 0.0842 ( 5211 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1699 -9.1699 -7.4588 -7.4588 -7.3641 -7.3641 -5.6770 -5.6770 -5.4385 -5.4385 -5.3943 -5.3943 -5.2395 -5.2395 2.2358 2.2358 2.5484 2.5484 2.6998 2.6998 4.5436 4.5436 4.5566 4.5566 4.6788 4.6788 9.4494 9.4494 9.4562 9.4562 9.9808 9.9808 11.0605 11.0605 k = 0.3333 0.5774 0.0983 ( 5211 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1696 -9.1696 -7.4592 -7.4592 -7.3651 -7.3651 -5.6815 -5.6815 -5.4375 -5.4375 -5.3950 -5.3950 -5.2324 -5.2324 2.2323 2.2323 2.5464 2.5464 2.6977 2.6977 4.5450 4.5450 4.5558 4.5558 4.6802 4.6802 9.4656 9.4656 9.4693 9.4693 9.9987 9.9987 11.0392 11.0392 k = 0.3333 0.5774 0.1123 ( 5229 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1693 -9.1693 -7.4597 -7.4597 -7.3662 -7.3662 -5.6863 -5.6863 -5.4365 -5.4365 -5.3955 -5.3955 -5.2250 -5.2250 2.2285 2.2285 2.5441 2.5441 2.6954 2.6954 4.5466 4.5466 4.5549 4.5549 4.6818 4.6818 9.4832 9.4832 9.4834 9.4834 10.0178 10.0178 11.0198 11.0198 k = 0.3333 0.5774 0.1264 ( 5229 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1689 -9.1689 -7.4602 -7.4602 -7.3673 -7.3673 -5.6914 -5.6914 -5.4355 -5.4355 -5.3958 -5.3958 -5.2174 -5.2174 2.2244 2.2244 2.5418 2.5418 2.6930 2.6930 4.5482 4.5482 4.5539 4.5539 4.6834 4.6834 9.4983 9.4983 9.5020 9.5020 10.0373 10.0373 11.0040 11.0040 k = 0.3333 0.5774 0.1404 ( 5229 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1686 -9.1686 -7.4608 -7.4608 -7.3685 -7.3685 -5.6965 -5.6965 -5.4343 -5.4343 -5.3959 -5.3959 -5.2098 -5.2098 2.2202 2.2202 2.5393 2.5393 2.6905 2.6905 4.5499 4.5499 4.5529 4.5529 4.6851 4.6851 9.5136 9.5136 9.5214 9.5214 10.0567 10.0567 10.9930 10.9930 k = 0.3333 0.5774 0.1544 ( 5238 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1683 -9.1683 -7.4613 -7.4613 -7.3697 -7.3697 -5.7015 -5.7015 -5.4332 -5.4332 -5.3959 -5.3959 -5.2024 -5.2024 2.2160 2.2160 2.5369 2.5369 2.6880 2.6880 4.5517 4.5517 4.5520 4.5520 4.6869 4.6869 9.5289 9.5289 9.5410 9.5410 10.0750 10.0750 10.9881 10.9881 k = 0.3333 0.5774 0.1685 ( 5220 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1679 -9.1679 -7.4619 -7.4619 -7.3709 -7.3709 -5.7064 -5.7064 -5.4321 -5.4321 -5.3957 -5.3957 -5.1953 -5.1953 2.2118 2.2118 2.5344 2.5344 2.6855 2.6855 4.5510 4.5510 4.5534 4.5534 4.6886 4.6886 9.5438 9.5438 9.5604 9.5604 10.0916 10.0916 10.9905 10.9905 k = 0.3333 0.5774 0.1825 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1676 -9.1676 -7.4624 -7.4624 -7.3721 -7.3721 -5.7111 -5.7111 -5.4310 -5.4310 -5.3954 -5.3954 -5.1887 -5.1887 2.2078 2.2078 2.5321 2.5321 2.6831 2.6831 4.5501 4.5501 4.5551 4.5551 4.6902 4.6902 9.5579 9.5579 9.5790 9.5790 10.1059 10.1059 11.0009 11.0009 k = 0.3333 0.5774 0.1966 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1673 -9.1673 -7.4629 -7.4629 -7.3732 -7.3732 -5.7154 -5.7154 -5.4300 -5.4300 -5.3951 -5.3951 -5.1826 -5.1826 2.2040 2.2040 2.5298 2.5298 2.6808 2.6808 4.5492 4.5492 4.5566 4.5566 4.6917 4.6917 9.5711 9.5711 9.5965 9.5965 10.1176 10.1176 11.0196 11.0196 k = 0.3333 0.5774 0.2106 ( 5220 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1670 -9.1670 -7.4633 -7.4633 -7.3742 -7.3742 -5.7193 -5.7193 -5.4291 -5.4291 -5.3947 -5.3947 -5.1771 -5.1771 2.2005 2.2005 2.5278 2.5278 2.6788 2.6788 4.5485 4.5485 4.5581 4.5581 4.6932 4.6932 9.5829 9.5829 9.6125 9.6125 10.1267 10.1267 11.0464 11.0464 k = 0.3333 0.5774 0.2246 ( 5229 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1667 -9.1667 -7.4637 -7.4637 -7.3750 -7.3750 -5.7227 -5.7227 -5.4283 -5.4283 -5.3943 -5.3943 -5.1723 -5.1723 2.1974 2.1974 2.5260 2.5260 2.6769 2.6769 4.5478 4.5478 4.5593 4.5593 4.6944 4.6944 9.5932 9.5932 9.6265 9.6265 10.1332 10.1332 11.0806 11.0806 k = 0.3333 0.5774 0.2387 ( 5217 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1665 -9.1665 -7.4641 -7.4641 -7.3758 -7.3758 -5.7256 -5.7256 -5.4276 -5.4276 -5.3940 -5.3940 -5.1683 -5.1683 2.1948 2.1948 2.5244 2.5244 2.6754 2.6754 4.5472 4.5472 4.5604 4.5604 4.6955 4.6955 9.6018 9.6018 9.6384 9.6384 10.1377 10.1377 11.1204 11.1204 k = 0.3333 0.5774 0.2527 ( 5217 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1664 -9.1664 -7.4643 -7.4643 -7.3764 -7.3764 -5.7278 -5.7278 -5.4270 -5.4270 -5.3937 -5.3937 -5.1652 -5.1652 2.1927 2.1927 2.5232 2.5232 2.6741 2.6741 4.5467 4.5467 4.5613 4.5613 4.6963 4.6963 9.6085 9.6085 9.6478 9.6478 10.1405 10.1405 11.1631 11.1631 k = 0.3333 0.5774 0.2668 ( 5214 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1662 -9.1662 -7.4645 -7.4645 -7.3768 -7.3768 -5.7295 -5.7295 -5.4266 -5.4266 -5.3934 -5.3934 -5.1629 -5.1629 2.1912 2.1912 2.5223 2.5223 2.6732 2.6732 4.5464 4.5464 4.5620 4.5620 4.6969 4.6969 9.6134 9.6134 9.6547 9.6547 10.1421 10.1421 11.2030 11.2030 k = 0.3333 0.5774 0.2808 ( 5220 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1662 -9.1662 -7.4647 -7.4647 -7.3771 -7.3771 -5.7305 -5.7305 -5.4263 -5.4263 -5.3933 -5.3933 -5.1615 -5.1615 2.1902 2.1902 2.5217 2.5217 2.6726 2.6726 4.5462 4.5462 4.5623 4.5623 4.6973 4.6973 9.6164 9.6164 9.6589 9.6589 10.1429 10.1429 11.2304 11.2304 k = 0.3333 0.5774 0.2949 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1661 -9.1661 -7.4647 -7.4647 -7.3772 -7.3772 -5.7308 -5.7308 -5.4263 -5.4263 -5.3933 -5.3933 -5.1610 -5.1610 2.1899 2.1899 2.5216 2.5216 2.6725 2.6725 4.5461 4.5461 4.5625 4.5625 4.6974 4.6974 9.6174 9.6174 9.6603 9.6603 10.1431 10.1431 11.2388 11.2388 Writing output data file Ba2H3Br.save init_run : 0.38s CPU 0.51s WALL ( 1 calls) electrons : 95.00s CPU 96.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.00s CPU 96.71s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 298 calls) cegterg : 88.52s CPU 89.84s WALL ( 428 calls) Called by sum_band: Called by *egterg: h_psi : 49.24s CPU 50.07s WALL ( 6851 calls) s_psi : 2.08s CPU 2.12s WALL ( 6851 calls) g_psi : 0.14s CPU 0.19s WALL ( 6125 calls) cdiaghg : 31.52s CPU 31.75s WALL ( 6423 calls) cegterg:over : 3.49s CPU 3.75s WALL ( 6125 calls) cegterg:upda : 3.56s CPU 3.67s WALL ( 6125 calls) cegterg:last : 1.82s CPU 1.79s WALL ( 1081 calls) cdiaghg:chol : 1.84s CPU 1.79s WALL ( 6423 calls) cdiaghg:inve : 0.86s CPU 0.97s WALL ( 6423 calls) cdiaghg:para : 1.97s CPU 1.80s WALL ( 12846 calls) Called by h_psi: h_psi:vloc : 43.72s CPU 44.70s WALL ( 6851 calls) h_psi:vnl : 5.38s CPU 5.20s WALL ( 6851 calls) add_vuspsi : 2.68s CPU 2.63s WALL ( 6851 calls) General routines calbec : 2.68s CPU 2.55s WALL ( 6851 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 41.16s CPU 42.14s WALL ( 514852 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.18s WALL ( 596 calls) Parallel routines fft_scatter : 15.28s CPU 15.75s WALL ( 514875 calls) PWSCF : 1m47.94s CPU 1m57.33s WALL This run was terminated on: 14: 5:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=