Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6:37 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: ./Ba2H3Cl.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 29 24 7 1295 953 153 Max 30 25 8 1306 975 162 Sum 1069 889 253 46841 34847 5563 bravais-lattice index = 14 lattice parameter (alat) = 8.3715 a.u. unit-cell volume = 829.2260 (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 = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.371486 celldm(2)= 1.000000 celldm(3)= 1.632054 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 1.632054 ) 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 0.612725 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 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= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033223 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033223 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033223 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033223 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033223 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033223 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033223 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033223 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033223 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033223 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033223 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033223 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033223 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033223 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033223 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033223 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033223 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033223 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033223 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033223 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033223 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033223 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033223 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033223 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033223 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033223 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033223 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033223 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033223 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033223 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033223 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033223 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033223 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033223 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033223 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033223 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033223 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033223 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033223 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033223 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033223 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033223 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033223 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033223 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033223 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033223 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033223 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033223 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033223 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033223 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033223 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033223 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033223 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3263889 0.5653221 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3194444 0.5532940 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0033223 k( 73) = ( 0.2986111 0.5172096 -0.0000000), wk = 0.0033223 k( 74) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0033223 k( 75) = ( 0.2847222 0.4931534 -0.0000000), wk = 0.0033223 k( 76) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0033223 k( 77) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0033223 k( 78) = ( 0.2638889 0.4570690 -0.0000000), wk = 0.0033223 k( 79) = ( 0.2569444 0.4450408 -0.0000000), wk = 0.0033223 k( 80) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0033223 k( 81) = ( 0.2430556 0.4209846 -0.0000000), wk = 0.0033223 k( 82) = ( 0.2361111 0.4089564 -0.0000000), wk = 0.0033223 k( 83) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0033223 k( 84) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0033223 k( 85) = ( 0.2152778 0.3728721 -0.0000000), wk = 0.0033223 k( 86) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0033223 k( 87) = ( 0.2013889 0.3488158 -0.0000000), wk = 0.0033223 k( 88) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0033223 k( 89) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0033223 k( 90) = ( 0.1805556 0.3127314 -0.0000000), wk = 0.0033223 k( 91) = ( 0.1736111 0.3007033 -0.0000000), wk = 0.0033223 k( 92) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0033223 k( 93) = ( 0.1597222 0.2766470 -0.0000000), wk = 0.0033223 k( 94) = ( 0.1527778 0.2646189 -0.0000000), wk = 0.0033223 k( 95) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0033223 k( 96) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0033223 k( 97) = ( 0.1319444 0.2285345 -0.0000000), wk = 0.0033223 k( 98) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0033223 k( 99) = ( 0.1180556 0.2044782 -0.0000000), wk = 0.0033223 k( 100) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0033223 k( 101) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0033223 k( 102) = ( 0.0972222 0.1683938 -0.0000000), wk = 0.0033223 k( 103) = ( 0.0902778 0.1563657 -0.0000000), wk = 0.0033223 k( 104) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0033223 k( 105) = ( 0.0763889 0.1323094 -0.0000000), wk = 0.0033223 k( 106) = ( 0.0694444 0.1202813 -0.0000000), wk = 0.0033223 k( 107) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0033223 k( 108) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0033223 k( 109) = ( 0.0486111 0.0841969 -0.0000000), wk = 0.0033223 k( 110) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0033223 k( 111) = ( 0.0347222 0.0601406 -0.0000000), wk = 0.0033223 k( 112) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0033223 k( 113) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0033223 k( 114) = ( 0.0138889 0.0240563 -0.0000000), wk = 0.0033223 k( 115) = ( 0.0069444 0.0120281 -0.0000000), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.0139256), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.0278511), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.0417767), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.0557023), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.0696278), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.0835534), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.0974789), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.1114045), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.1253301), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.1392556), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.1531812), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.1671068), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.1810323), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.1949579), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.2088834), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.2228090), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.2367346), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.2506601), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.2645857), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.2785113), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.2924368), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.3063624), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.3063624), wk = 0.0033223 k( 141) = ( 0.0121951 0.0070409 0.3063624), wk = 0.0033223 k( 142) = ( 0.0243902 0.0140817 0.3063624), wk = 0.0033223 k( 143) = ( 0.0365854 0.0211226 0.3063624), wk = 0.0033223 k( 144) = ( 0.0487805 0.0281634 0.3063624), wk = 0.0033223 k( 145) = ( 0.0609756 0.0352043 0.3063624), wk = 0.0033223 k( 146) = ( 0.0731707 0.0422451 0.3063624), wk = 0.0033223 k( 147) = ( 0.0853658 0.0492860 0.3063624), wk = 0.0033223 k( 148) = ( 0.0975610 0.0563269 0.3063624), wk = 0.0033223 k( 149) = ( 0.1097561 0.0633677 0.3063624), wk = 0.0033223 k( 150) = ( 0.1219512 0.0704086 0.3063624), wk = 0.0033223 k( 151) = ( 0.1341463 0.0774494 0.3063624), wk = 0.0033223 k( 152) = ( 0.1463415 0.0844903 0.3063624), wk = 0.0033223 k( 153) = ( 0.1585366 0.0915311 0.3063624), wk = 0.0033223 k( 154) = ( 0.1707317 0.0985720 0.3063624), wk = 0.0033223 k( 155) = ( 0.1829268 0.1056129 0.3063624), wk = 0.0033223 k( 156) = ( 0.1951219 0.1126537 0.3063624), wk = 0.0033223 k( 157) = ( 0.2073171 0.1196946 0.3063624), wk = 0.0033223 k( 158) = ( 0.2195122 0.1267354 0.3063624), wk = 0.0033223 k( 159) = ( 0.2317073 0.1337763 0.3063624), wk = 0.0033223 k( 160) = ( 0.2439024 0.1408171 0.3063624), wk = 0.0033223 k( 161) = ( 0.2560976 0.1478580 0.3063624), wk = 0.0033223 k( 162) = ( 0.2682927 0.1548989 0.3063624), wk = 0.0033223 k( 163) = ( 0.2804878 0.1619397 0.3063624), wk = 0.0033223 k( 164) = ( 0.2926829 0.1689806 0.3063624), wk = 0.0033223 k( 165) = ( 0.3048781 0.1760214 0.3063624), wk = 0.0033223 k( 166) = ( 0.3170732 0.1830623 0.3063624), wk = 0.0033223 k( 167) = ( 0.3292683 0.1901031 0.3063624), wk = 0.0033223 k( 168) = ( 0.3414634 0.1971440 0.3063624), wk = 0.0033223 k( 169) = ( 0.3536585 0.2041849 0.3063624), wk = 0.0033223 k( 170) = ( 0.3658537 0.2112257 0.3063624), wk = 0.0033223 k( 171) = ( 0.3780488 0.2182666 0.3063624), wk = 0.0033223 k( 172) = ( 0.3902439 0.2253074 0.3063624), wk = 0.0033223 k( 173) = ( 0.4024390 0.2323483 0.3063624), wk = 0.0033223 k( 174) = ( 0.4146341 0.2393891 0.3063624), wk = 0.0033223 k( 175) = ( 0.4268293 0.2464300 0.3063624), wk = 0.0033223 k( 176) = ( 0.4390244 0.2534708 0.3063624), wk = 0.0033223 k( 177) = ( 0.4512195 0.2605117 0.3063624), wk = 0.0033223 k( 178) = ( 0.4634146 0.2675526 0.3063624), wk = 0.0033223 k( 179) = ( 0.4756098 0.2745934 0.3063624), wk = 0.0033223 k( 180) = ( 0.4878049 0.2816343 0.3063624), wk = 0.0033223 k( 181) = ( 0.5000000 0.2886751 0.3063624), wk = 0.0033223 k( 182) = ( 0.5000000 0.2886751 0.3063624), wk = 0.0033223 k( 183) = ( 0.4930556 0.3007033 0.3063624), wk = 0.0033223 k( 184) = ( 0.4861111 0.3127314 0.3063624), wk = 0.0033223 k( 185) = ( 0.4791667 0.3247595 0.3063624), wk = 0.0033223 k( 186) = ( 0.4722222 0.3367877 0.3063624), wk = 0.0033223 k( 187) = ( 0.4652778 0.3488158 0.3063624), wk = 0.0033223 k( 188) = ( 0.4583333 0.3608439 0.3063624), wk = 0.0033223 k( 189) = ( 0.4513889 0.3728720 0.3063624), wk = 0.0033223 k( 190) = ( 0.4444444 0.3849002 0.3063624), wk = 0.0033223 k( 191) = ( 0.4375000 0.3969283 0.3063624), wk = 0.0033223 k( 192) = ( 0.4305556 0.4089564 0.3063624), wk = 0.0033223 k( 193) = ( 0.4236111 0.4209846 0.3063624), wk = 0.0033223 k( 194) = ( 0.4166667 0.4330127 0.3063624), wk = 0.0033223 k( 195) = ( 0.4097222 0.4450408 0.3063624), wk = 0.0033223 k( 196) = ( 0.4027778 0.4570690 0.3063624), wk = 0.0033223 k( 197) = ( 0.3958333 0.4690971 0.3063624), wk = 0.0033223 k( 198) = ( 0.3888889 0.4811252 0.3063624), wk = 0.0033223 k( 199) = ( 0.3819444 0.4931534 0.3063624), wk = 0.0033223 k( 200) = ( 0.3750000 0.5051815 0.3063624), wk = 0.0033223 k( 201) = ( 0.3680556 0.5172096 0.3063624), wk = 0.0033223 k( 202) = ( 0.3611111 0.5292377 0.3063624), wk = 0.0033223 k( 203) = ( 0.3541667 0.5412659 0.3063624), wk = 0.0033223 k( 204) = ( 0.3472222 0.5532940 0.3063624), wk = 0.0033223 k( 205) = ( 0.3402778 0.5653221 0.3063624), wk = 0.0033223 k( 206) = ( 0.3333333 0.5773503 0.3063624), wk = 0.0033223 k( 207) = ( 0.3333333 0.5773503 0.3063624), wk = 0.0033223 k( 208) = ( 0.3263889 0.5653221 0.3063624), wk = 0.0033223 k( 209) = ( 0.3194444 0.5532940 0.3063624), wk = 0.0033223 k( 210) = ( 0.3125000 0.5412659 0.3063624), wk = 0.0033223 k( 211) = ( 0.3055556 0.5292378 0.3063624), wk = 0.0033223 k( 212) = ( 0.2986111 0.5172096 0.3063624), wk = 0.0033223 k( 213) = ( 0.2916667 0.5051815 0.3063624), wk = 0.0033223 k( 214) = ( 0.2847222 0.4931534 0.3063624), wk = 0.0033223 k( 215) = ( 0.2777778 0.4811252 0.3063624), wk = 0.0033223 k( 216) = ( 0.2708333 0.4690971 0.3063624), wk = 0.0033223 k( 217) = ( 0.2638889 0.4570690 0.3063624), wk = 0.0033223 k( 218) = ( 0.2569444 0.4450408 0.3063624), wk = 0.0033223 k( 219) = ( 0.2500000 0.4330127 0.3063624), wk = 0.0033223 k( 220) = ( 0.2430556 0.4209846 0.3063624), wk = 0.0033223 k( 221) = ( 0.2361111 0.4089564 0.3063624), wk = 0.0033223 k( 222) = ( 0.2291667 0.3969283 0.3063624), wk = 0.0033223 k( 223) = ( 0.2222222 0.3849002 0.3063624), wk = 0.0033223 k( 224) = ( 0.2152778 0.3728721 0.3063624), wk = 0.0033223 k( 225) = ( 0.2083333 0.3608439 0.3063624), wk = 0.0033223 k( 226) = ( 0.2013889 0.3488158 0.3063624), wk = 0.0033223 k( 227) = ( 0.1944444 0.3367876 0.3063624), wk = 0.0033223 k( 228) = ( 0.1875000 0.3247595 0.3063624), wk = 0.0033223 k( 229) = ( 0.1805556 0.3127314 0.3063624), wk = 0.0033223 k( 230) = ( 0.1736111 0.3007033 0.3063624), wk = 0.0033223 k( 231) = ( 0.1666667 0.2886751 0.3063624), wk = 0.0033223 k( 232) = ( 0.1597222 0.2766470 0.3063624), wk = 0.0033223 k( 233) = ( 0.1527778 0.2646189 0.3063624), wk = 0.0033223 k( 234) = ( 0.1458333 0.2525907 0.3063624), wk = 0.0033223 k( 235) = ( 0.1388889 0.2405626 0.3063624), wk = 0.0033223 k( 236) = ( 0.1319444 0.2285345 0.3063624), wk = 0.0033223 k( 237) = ( 0.1250000 0.2165064 0.3063624), wk = 0.0033223 k( 238) = ( 0.1180556 0.2044782 0.3063624), wk = 0.0033223 k( 239) = ( 0.1111111 0.1924501 0.3063624), wk = 0.0033223 k( 240) = ( 0.1041667 0.1804220 0.3063624), wk = 0.0033223 k( 241) = ( 0.0972222 0.1683938 0.3063624), wk = 0.0033223 k( 242) = ( 0.0902778 0.1563657 0.3063624), wk = 0.0033223 k( 243) = ( 0.0833333 0.1443376 0.3063624), wk = 0.0033223 k( 244) = ( 0.0763889 0.1323094 0.3063624), wk = 0.0033223 k( 245) = ( 0.0694444 0.1202813 0.3063624), wk = 0.0033223 k( 246) = ( 0.0625000 0.1082532 0.3063624), wk = 0.0033223 k( 247) = ( 0.0555556 0.0962251 0.3063624), wk = 0.0033223 k( 248) = ( 0.0486111 0.0841969 0.3063624), wk = 0.0033223 k( 249) = ( 0.0416667 0.0721688 0.3063624), wk = 0.0033223 k( 250) = ( 0.0347222 0.0601406 0.3063624), wk = 0.0033223 k( 251) = ( 0.0277778 0.0481125 0.3063624), wk = 0.0033223 k( 252) = ( 0.0208333 0.0360844 0.3063624), wk = 0.0033223 k( 253) = ( 0.0138889 0.0240563 0.3063624), wk = 0.0033223 k( 254) = ( 0.0069444 0.0120281 0.3063624), wk = 0.0033223 k( 255) = ( 0.0000000 0.0000000 0.3063624), wk = 0.0033223 k( 256) = ( 0.5000000 0.2886751 0.3063624), wk = 0.0033223 k( 257) = ( 0.5000000 0.2886751 0.2924368), wk = 0.0033223 k( 258) = ( 0.5000000 0.2886751 0.2785113), wk = 0.0033223 k( 259) = ( 0.5000000 0.2886751 0.2645857), wk = 0.0033223 k( 260) = ( 0.5000000 0.2886751 0.2506601), wk = 0.0033223 k( 261) = ( 0.5000000 0.2886751 0.2367346), wk = 0.0033223 k( 262) = ( 0.5000000 0.2886751 0.2228090), wk = 0.0033223 k( 263) = ( 0.5000000 0.2886751 0.2088834), wk = 0.0033223 k( 264) = ( 0.5000000 0.2886751 0.1949579), wk = 0.0033223 k( 265) = ( 0.5000000 0.2886751 0.1810323), wk = 0.0033223 k( 266) = ( 0.5000000 0.2886751 0.1671068), wk = 0.0033223 k( 267) = ( 0.5000000 0.2886751 0.1531812), wk = 0.0033223 k( 268) = ( 0.5000000 0.2886751 0.1392556), wk = 0.0033223 k( 269) = ( 0.5000000 0.2886751 0.1253301), wk = 0.0033223 k( 270) = ( 0.5000000 0.2886751 0.1114045), wk = 0.0033223 k( 271) = ( 0.5000000 0.2886751 0.0974789), wk = 0.0033223 k( 272) = ( 0.5000000 0.2886751 0.0835534), wk = 0.0033223 k( 273) = ( 0.5000000 0.2886751 0.0696278), wk = 0.0033223 k( 274) = ( 0.5000000 0.2886751 0.0557023), wk = 0.0033223 k( 275) = ( 0.5000000 0.2886751 0.0417767), wk = 0.0033223 k( 276) = ( 0.5000000 0.2886751 0.0278511), wk = 0.0033223 k( 277) = ( 0.5000000 0.2886751 0.0139256), wk = 0.0033223 k( 278) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033223 k( 279) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033223 k( 280) = ( 0.3333333 0.5773503 0.0139256), wk = 0.0033223 k( 281) = ( 0.3333333 0.5773503 0.0278511), wk = 0.0033223 k( 282) = ( 0.3333333 0.5773503 0.0417767), wk = 0.0033223 k( 283) = ( 0.3333333 0.5773503 0.0557023), wk = 0.0033223 k( 284) = ( 0.3333333 0.5773503 0.0696278), wk = 0.0033223 k( 285) = ( 0.3333333 0.5773503 0.0835534), wk = 0.0033223 k( 286) = ( 0.3333333 0.5773503 0.0974789), wk = 0.0033223 k( 287) = ( 0.3333333 0.5773503 0.1114045), wk = 0.0033223 k( 288) = ( 0.3333333 0.5773503 0.1253301), wk = 0.0033223 k( 289) = ( 0.3333333 0.5773503 0.1392556), wk = 0.0033223 k( 290) = ( 0.3333333 0.5773503 0.1531812), wk = 0.0033223 k( 291) = ( 0.3333333 0.5773503 0.1671068), wk = 0.0033223 k( 292) = ( 0.3333333 0.5773503 0.1810323), wk = 0.0033223 k( 293) = ( 0.3333333 0.5773503 0.1949579), wk = 0.0033223 k( 294) = ( 0.3333333 0.5773503 0.2088834), wk = 0.0033223 k( 295) = ( 0.3333333 0.5773503 0.2228090), wk = 0.0033223 k( 296) = ( 0.3333333 0.5773503 0.2367346), wk = 0.0033223 k( 297) = ( 0.3333333 0.5773503 0.2506601), wk = 0.0033223 k( 298) = ( 0.3333333 0.5773503 0.2645857), wk = 0.0033223 k( 299) = ( 0.3333333 0.5773503 0.2785113), wk = 0.0033223 k( 300) = ( 0.3333333 0.5773503 0.2924368), wk = 0.0033223 k( 301) = ( 0.3333333 0.5773503 0.3063624), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0487805 0.0000000 0.0000000), wk = 0.0033223 k( 6) = ( 0.0609756 -0.0000000 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0853658 -0.0000000 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0975610 0.0000000 0.0000000), wk = 0.0033223 k( 10) = ( 0.1097561 0.0000000 0.0000000), wk = 0.0033223 k( 11) = ( 0.1219512 -0.0000000 -0.0000000), wk = 0.0033223 k( 12) = ( 0.1341463 0.0000000 -0.0000000), wk = 0.0033223 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0033223 k( 14) = ( 0.1585366 -0.0000000 0.0000000), wk = 0.0033223 k( 15) = ( 0.1707317 -0.0000000 -0.0000000), wk = 0.0033223 k( 16) = ( 0.1829268 -0.0000000 -0.0000000), wk = 0.0033223 k( 17) = ( 0.1951219 0.0000000 0.0000000), wk = 0.0033223 k( 18) = ( 0.2073171 -0.0000000 0.0000000), wk = 0.0033223 k( 19) = ( 0.2195122 0.0000000 0.0000000), wk = 0.0033223 k( 20) = ( 0.2317073 -0.0000000 -0.0000000), wk = 0.0033223 k( 21) = ( 0.2439024 -0.0000000 -0.0000000), wk = 0.0033223 k( 22) = ( 0.2560976 0.0000000 -0.0000000), wk = 0.0033223 k( 23) = ( 0.2682927 0.0000000 -0.0000000), wk = 0.0033223 k( 24) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0033223 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0033223 k( 26) = ( 0.3048781 0.0000000 0.0000000), wk = 0.0033223 k( 27) = ( 0.3170732 0.0000000 -0.0000000), wk = 0.0033223 k( 28) = ( 0.3292683 -0.0000000 0.0000000), wk = 0.0033223 k( 29) = ( 0.3414634 -0.0000000 -0.0000000), wk = 0.0033223 k( 30) = ( 0.3536585 -0.0000000 -0.0000000), wk = 0.0033223 k( 31) = ( 0.3658537 -0.0000000 -0.0000000), wk = 0.0033223 k( 32) = ( 0.3780488 0.0000000 0.0000000), wk = 0.0033223 k( 33) = ( 0.3902439 0.0000000 0.0000000), wk = 0.0033223 k( 34) = ( 0.4024390 0.0000000 -0.0000000), wk = 0.0033223 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0033223 k( 36) = ( 0.4268293 -0.0000000 -0.0000000), wk = 0.0033223 k( 37) = ( 0.4390244 0.0000000 0.0000000), wk = 0.0033223 k( 38) = ( 0.4512195 -0.0000000 -0.0000000), wk = 0.0033223 k( 39) = ( 0.4634146 -0.0000000 -0.0000000), wk = 0.0033223 k( 40) = ( 0.4756098 -0.0000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.4878049 -0.0000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033223 k( 45) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0033223 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033223 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0033223 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033223 k( 49) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0033223 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0033223 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0033223 k( 52) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0033223 k( 54) = ( 0.4236111 0.1527778 -0.0000000), wk = 0.0033223 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033223 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033223 k( 57) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0033223 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033223 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0033223 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0033223 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0033223 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033223 k( 64) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0033223 k( 65) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3263889 0.3263889 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0033223 k( 72) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033223 k( 73) = ( 0.2986111 0.2986111 -0.0000000), wk = 0.0033223 k( 74) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0033223 k( 75) = ( 0.2847222 0.2847222 -0.0000000), wk = 0.0033223 k( 76) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033223 k( 77) = ( 0.2708333 0.2708333 -0.0000000), wk = 0.0033223 k( 78) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0033223 k( 79) = ( 0.2569444 0.2569444 0.0000000), wk = 0.0033223 k( 80) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.2430556 0.2430556 -0.0000000), wk = 0.0033223 k( 82) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0033223 k( 83) = ( 0.2291667 0.2291667 -0.0000000), wk = 0.0033223 k( 84) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033223 k( 85) = ( 0.2152778 0.2152778 -0.0000000), wk = 0.0033223 k( 86) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0033223 k( 87) = ( 0.2013889 0.2013889 0.0000000), wk = 0.0033223 k( 88) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033223 k( 89) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0033223 k( 90) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0033223 k( 91) = ( 0.1736111 0.1736111 -0.0000000), wk = 0.0033223 k( 92) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033223 k( 93) = ( 0.1597222 0.1597222 -0.0000000), wk = 0.0033223 k( 94) = ( 0.1527778 0.1527778 0.0000000), wk = 0.0033223 k( 95) = ( 0.1458333 0.1458333 -0.0000000), wk = 0.0033223 k( 96) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033223 k( 97) = ( 0.1319444 0.1319444 0.0000000), wk = 0.0033223 k( 98) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0033223 k( 99) = ( 0.1180556 0.1180556 -0.0000000), wk = 0.0033223 k( 100) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033223 k( 101) = ( 0.1041667 0.1041667 -0.0000000), wk = 0.0033223 k( 102) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0033223 k( 103) = ( 0.0902778 0.0902778 -0.0000000), wk = 0.0033223 k( 104) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033223 k( 105) = ( 0.0763889 0.0763889 0.0000000), wk = 0.0033223 k( 106) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0033223 k( 107) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0033223 k( 108) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033223 k( 109) = ( 0.0486111 0.0486111 -0.0000000), wk = 0.0033223 k( 110) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0033223 k( 111) = ( 0.0347222 0.0347222 0.0000000), wk = 0.0033223 k( 112) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033223 k( 113) = ( 0.0208333 0.0208333 0.0000000), wk = 0.0033223 k( 114) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0033223 k( 115) = ( 0.0069444 0.0069444 -0.0000000), wk = 0.0033223 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 118) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0033223 k( 119) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033223 k( 120) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0033223 k( 121) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033223 k( 122) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0033223 k( 123) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033223 k( 124) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0033223 k( 125) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033223 k( 126) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0033223 k( 127) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033223 k( 128) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033223 k( 129) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033223 k( 130) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0033223 k( 131) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033223 k( 132) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0033223 k( 133) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033223 k( 134) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0033223 k( 135) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0033223 k( 138) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0033223 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 141) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033223 k( 142) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033223 k( 143) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033223 k( 144) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0033223 k( 145) = ( 0.0609756 -0.0000000 0.5000000), wk = 0.0033223 k( 146) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033223 k( 147) = ( 0.0853658 -0.0000000 0.5000000), wk = 0.0033223 k( 148) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0033223 k( 149) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0033223 k( 150) = ( 0.1219512 -0.0000000 0.5000000), wk = 0.0033223 k( 151) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0033223 k( 152) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033223 k( 153) = ( 0.1585366 -0.0000000 0.5000000), wk = 0.0033223 k( 154) = ( 0.1707317 -0.0000000 0.5000000), wk = 0.0033223 k( 155) = ( 0.1829268 -0.0000000 0.5000000), wk = 0.0033223 k( 156) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0033223 k( 157) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033223 k( 158) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0033223 k( 159) = ( 0.2317073 -0.0000000 0.5000000), wk = 0.0033223 k( 160) = ( 0.2439024 -0.0000000 0.5000000), wk = 0.0033223 k( 161) = ( 0.2560976 0.0000000 0.5000000), wk = 0.0033223 k( 162) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0033223 k( 163) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0033223 k( 164) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033223 k( 165) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0033223 k( 166) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0033223 k( 167) = ( 0.3292683 -0.0000000 0.5000000), wk = 0.0033223 k( 168) = ( 0.3414634 -0.0000000 0.5000000), wk = 0.0033223 k( 169) = ( 0.3536585 -0.0000000 0.5000000), wk = 0.0033223 k( 170) = ( 0.3658537 -0.0000000 0.5000000), wk = 0.0033223 k( 171) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0033223 k( 172) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0033223 k( 173) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0033223 k( 174) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033223 k( 175) = ( 0.4268293 -0.0000000 0.5000000), wk = 0.0033223 k( 176) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033223 k( 177) = ( 0.4512195 -0.0000000 0.5000000), wk = 0.0033223 k( 178) = ( 0.4634146 -0.0000000 0.5000000), wk = 0.0033223 k( 179) = ( 0.4756098 -0.0000000 0.5000000), wk = 0.0033223 k( 180) = ( 0.4878049 -0.0000000 0.5000000), wk = 0.0033223 k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 182) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 183) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033223 k( 184) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033223 k( 185) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033223 k( 186) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033223 k( 187) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033223 k( 188) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033223 k( 189) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033223 k( 190) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033223 k( 191) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033223 k( 192) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033223 k( 193) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033223 k( 194) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033223 k( 195) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033223 k( 196) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033223 k( 197) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033223 k( 198) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033223 k( 199) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033223 k( 200) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033223 k( 201) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033223 k( 202) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033223 k( 203) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033223 k( 204) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033223 k( 205) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033223 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 k( 207) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 k( 208) = ( 0.3263889 0.3263889 0.5000000), wk = 0.0033223 k( 209) = ( 0.3194444 0.3194444 0.5000000), wk = 0.0033223 k( 210) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0033223 k( 211) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0033223 k( 212) = ( 0.2986111 0.2986111 0.5000000), wk = 0.0033223 k( 213) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0033223 k( 214) = ( 0.2847222 0.2847222 0.5000000), wk = 0.0033223 k( 215) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0033223 k( 216) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0033223 k( 217) = ( 0.2638889 0.2638889 0.5000000), wk = 0.0033223 k( 218) = ( 0.2569444 0.2569444 0.5000000), wk = 0.0033223 k( 219) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033223 k( 220) = ( 0.2430556 0.2430556 0.5000000), wk = 0.0033223 k( 221) = ( 0.2361111 0.2361111 0.5000000), wk = 0.0033223 k( 222) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0033223 k( 223) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0033223 k( 224) = ( 0.2152778 0.2152778 0.5000000), wk = 0.0033223 k( 225) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0033223 k( 226) = ( 0.2013889 0.2013889 0.5000000), wk = 0.0033223 k( 227) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0033223 k( 228) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0033223 k( 229) = ( 0.1805556 0.1805556 0.5000000), wk = 0.0033223 k( 230) = ( 0.1736111 0.1736111 0.5000000), wk = 0.0033223 k( 231) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0033223 k( 232) = ( 0.1597222 0.1597222 0.5000000), wk = 0.0033223 k( 233) = ( 0.1527778 0.1527778 0.5000000), wk = 0.0033223 k( 234) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0033223 k( 235) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0033223 k( 236) = ( 0.1319444 0.1319444 0.5000000), wk = 0.0033223 k( 237) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0033223 k( 238) = ( 0.1180556 0.1180556 0.5000000), wk = 0.0033223 k( 239) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0033223 k( 240) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0033223 k( 241) = ( 0.0972222 0.0972222 0.5000000), wk = 0.0033223 k( 242) = ( 0.0902778 0.0902778 0.5000000), wk = 0.0033223 k( 243) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0033223 k( 244) = ( 0.0763889 0.0763889 0.5000000), wk = 0.0033223 k( 245) = ( 0.0694444 0.0694444 0.5000000), wk = 0.0033223 k( 246) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0033223 k( 247) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0033223 k( 248) = ( 0.0486111 0.0486111 0.5000000), wk = 0.0033223 k( 249) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0033223 k( 250) = ( 0.0347222 0.0347222 0.5000000), wk = 0.0033223 k( 251) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0033223 k( 252) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0033223 k( 253) = ( 0.0138889 0.0138889 0.5000000), wk = 0.0033223 k( 254) = ( 0.0069444 0.0069444 0.5000000), wk = 0.0033223 k( 255) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033223 k( 256) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 257) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0033223 k( 258) = ( 0.5000000 0.0000000 0.4545454), wk = 0.0033223 k( 259) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0033223 k( 260) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0033223 k( 261) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0033223 k( 262) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0033223 k( 263) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0033223 k( 264) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0033223 k( 265) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0033223 k( 266) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0033223 k( 267) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033223 k( 268) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0033223 k( 269) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0033223 k( 270) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0033223 k( 271) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0033223 k( 272) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0033223 k( 273) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0033223 k( 274) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0033223 k( 275) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0033223 k( 276) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0033223 k( 277) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0033223 k( 278) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033223 k( 279) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033223 k( 280) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0033223 k( 281) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0033223 k( 282) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0033223 k( 283) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0033223 k( 284) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0033223 k( 285) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0033223 k( 286) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0033223 k( 287) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0033223 k( 288) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0033223 k( 289) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0033223 k( 290) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033223 k( 291) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0033223 k( 292) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0033223 k( 293) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0033223 k( 294) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0033223 k( 295) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0033223 k( 296) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0033223 k( 297) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0033223 k( 298) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0033223 k( 299) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0033223 k( 300) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0033223 k( 301) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033223 Dense grid: 46841 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 34847 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 260, 38) NL pseudopotentials 0.22 Mb ( 130, 110) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1306) G-vector shells 0.00 Mb ( 652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 260, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.13 Mb ( 110, 2, 38) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba2H3Cl.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 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.8 secs Computing kpt #: 15 total cpu time spent up to now is 7.1 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.3 secs Computing kpt #: 20 total cpu time spent up to now is 8.6 secs Computing kpt #: 21 total cpu time spent up to now is 8.9 secs Computing kpt #: 22 total cpu time spent up to now is 9.2 secs Computing kpt #: 23 total cpu time spent up to now is 9.5 secs Computing kpt #: 24 total cpu time spent up to now is 9.9 secs Computing kpt #: 25 total cpu time spent up to now is 10.2 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 11.9 secs Computing kpt #: 31 total cpu time spent up to now is 12.3 secs Computing kpt #: 32 total cpu time spent up to now is 12.6 secs Computing kpt #: 33 total cpu time spent up to now is 13.0 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 secs Computing kpt #: 35 total cpu time spent up to now is 13.7 secs Computing kpt #: 36 total cpu time spent up to now is 14.1 secs Computing kpt #: 37 total cpu time spent up to now is 14.4 secs Computing kpt #: 38 total cpu time spent up to now is 14.8 secs Computing kpt #: 39 total cpu time spent up to now is 15.1 secs Computing kpt #: 40 total cpu time spent up to now is 15.5 secs Computing kpt #: 41 total cpu time spent up to now is 15.8 secs Computing kpt #: 42 total cpu time spent up to now is 16.2 secs Computing kpt #: 43 total cpu time spent up to now is 16.6 secs Computing kpt #: 44 total cpu time spent up to now is 16.9 secs Computing kpt #: 45 total cpu time spent up to now is 17.3 secs Computing kpt #: 46 total cpu time spent up to now is 17.6 secs Computing kpt #: 47 total cpu time spent up to now is 17.9 secs Computing kpt #: 48 total cpu time spent up to now is 18.3 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 19.0 secs Computing kpt #: 51 total cpu time spent up to now is 19.3 secs Computing kpt #: 52 total cpu time spent up to now is 19.6 secs Computing kpt #: 53 total cpu time spent up to now is 20.0 secs Computing kpt #: 54 total cpu time spent up to now is 20.3 secs Computing kpt #: 55 total cpu time spent up to now is 20.7 secs Computing kpt #: 56 total cpu time spent up to now is 21.0 secs Computing kpt #: 57 total cpu time spent up to now is 21.4 secs Computing kpt #: 58 total cpu time spent up to now is 21.7 secs Computing kpt #: 59 total cpu time spent up to now is 22.0 secs Computing kpt #: 60 total cpu time spent up to now is 22.4 secs Computing kpt #: 61 total cpu time spent up to now is 22.7 secs Computing kpt #: 62 total cpu time spent up to now is 23.1 secs Computing kpt #: 63 total cpu time spent up to now is 23.4 secs Computing kpt #: 64 total cpu time spent up to now is 23.8 secs Computing kpt #: 65 total cpu time spent up to now is 24.1 secs Computing kpt #: 66 total cpu time spent up to now is 24.5 secs Computing kpt #: 67 total cpu time spent up to now is 24.8 secs Computing kpt #: 68 total cpu time spent up to now is 25.2 secs Computing kpt #: 69 total cpu time spent up to now is 25.5 secs Computing kpt #: 70 total cpu time spent up to now is 25.9 secs Computing kpt #: 71 total cpu time spent up to now is 26.2 secs Computing kpt #: 72 total cpu time spent up to now is 26.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.9 secs Computing kpt #: 74 total cpu time spent up to now is 27.3 secs Computing kpt #: 75 total cpu time spent up to now is 27.6 secs Computing kpt #: 76 total cpu time spent up to now is 27.9 secs Computing kpt #: 77 total cpu time spent up to now is 28.3 secs Computing kpt #: 78 total cpu time spent up to now is 28.6 secs Computing kpt #: 79 total cpu time spent up to now is 28.9 secs Computing kpt #: 80 total cpu time spent up to now is 29.2 secs Computing kpt #: 81 total cpu time spent up to now is 29.5 secs Computing kpt #: 82 total cpu time spent up to now is 29.8 secs Computing kpt #: 83 total cpu time spent up to now is 30.2 secs Computing kpt #: 84 total cpu time spent up to now is 30.5 secs Computing kpt #: 85 total cpu time spent up to now is 30.8 secs Computing kpt #: 86 total cpu time spent up to now is 31.1 secs Computing kpt #: 87 total cpu time spent up to now is 31.4 secs Computing kpt #: 88 total cpu time spent up to now is 31.7 secs Computing kpt #: 89 total cpu time spent up to now is 32.0 secs Computing kpt #: 90 total cpu time spent up to now is 32.3 secs Computing kpt #: 91 total cpu time spent up to now is 32.6 secs Computing kpt #: 92 total cpu time spent up to now is 32.9 secs Computing kpt #: 93 total cpu time spent up to now is 33.2 secs Computing kpt #: 94 total cpu time spent up to now is 33.6 secs Computing kpt #: 95 total cpu time spent up to now is 33.9 secs Computing kpt #: 96 total cpu time spent up to now is 34.1 secs Computing kpt #: 97 total cpu time spent up to now is 34.4 secs Computing kpt #: 98 total cpu time spent up to now is 34.7 secs Computing kpt #: 99 total cpu time spent up to now is 35.0 secs Computing kpt #: 100 total cpu time spent up to now is 35.4 secs Computing kpt #: 101 total cpu time spent up to now is 35.7 secs Computing kpt #: 102 total cpu time spent up to now is 36.0 secs Computing kpt #: 103 total cpu time spent up to now is 36.3 secs Computing kpt #: 104 total cpu time spent up to now is 36.6 secs Computing kpt #: 105 total cpu time spent up to now is 36.9 secs Computing kpt #: 106 total cpu time spent up to now is 37.2 secs Computing kpt #: 107 total cpu time spent up to now is 37.5 secs Computing kpt #: 108 total cpu time spent up to now is 37.8 secs Computing kpt #: 109 total cpu time spent up to now is 38.1 secs Computing kpt #: 110 total cpu time spent up to now is 38.5 secs Computing kpt #: 111 total cpu time spent up to now is 38.8 secs Computing kpt #: 112 total cpu time spent up to now is 39.1 secs Computing kpt #: 113 total cpu time spent up to now is 39.5 secs Computing kpt #: 114 total cpu time spent up to now is 39.8 secs Computing kpt #: 115 total cpu time spent up to now is 40.1 secs Computing kpt #: 116 total cpu time spent up to now is 40.5 secs Computing kpt #: 117 total cpu time spent up to now is 40.9 secs Computing kpt #: 118 total cpu time spent up to now is 41.2 secs Computing kpt #: 119 total cpu time spent up to now is 41.5 secs Computing kpt #: 120 total cpu time spent up to now is 41.9 secs Computing kpt #: 121 total cpu time spent up to now is 42.2 secs Computing kpt #: 122 total cpu time spent up to now is 42.6 secs Computing kpt #: 123 total cpu time spent up to now is 42.9 secs Computing kpt #: 124 total cpu time spent up to now is 43.2 secs Computing kpt #: 125 total cpu time spent up to now is 43.6 secs Computing kpt #: 126 total cpu time spent up to now is 43.9 secs Computing kpt #: 127 total cpu time spent up to now is 44.2 secs Computing kpt #: 128 total cpu time spent up to now is 44.5 secs Computing kpt #: 129 total cpu time spent up to now is 44.8 secs Computing kpt #: 130 total cpu time spent up to now is 45.1 secs Computing kpt #: 131 total cpu time spent up to now is 45.4 secs Computing kpt #: 132 total cpu time spent up to now is 45.7 secs Computing kpt #: 133 total cpu time spent up to now is 46.0 secs Computing kpt #: 134 total cpu time spent up to now is 46.3 secs Computing kpt #: 135 total cpu time spent up to now is 46.7 secs Computing kpt #: 136 total cpu time spent up to now is 47.0 secs Computing kpt #: 137 total cpu time spent up to now is 47.3 secs Computing kpt #: 138 total cpu time spent up to now is 47.6 secs Computing kpt #: 139 total cpu time spent up to now is 48.0 secs Computing kpt #: 140 total cpu time spent up to now is 48.3 secs Computing kpt #: 141 total cpu time spent up to now is 48.7 secs Computing kpt #: 142 total cpu time spent up to now is 49.0 secs Computing kpt #: 143 total cpu time spent up to now is 49.4 secs Computing kpt #: 144 total cpu time spent up to now is 49.7 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 50.6 secs Computing kpt #: 148 total cpu time spent up to now is 50.9 secs Computing kpt #: 149 total cpu time spent up to now is 51.2 secs Computing kpt #: 150 total cpu time spent up to now is 51.5 secs Computing kpt #: 151 total cpu time spent up to now is 51.8 secs Computing kpt #: 152 total cpu time spent up to now is 52.1 secs Computing kpt #: 153 total cpu time spent up to now is 52.4 secs Computing kpt #: 154 total cpu time spent up to now is 52.7 secs Computing kpt #: 155 total cpu time spent up to now is 53.0 secs Computing kpt #: 156 total cpu time spent up to now is 53.3 secs Computing kpt #: 157 total cpu time spent up to now is 53.6 secs Computing kpt #: 158 total cpu time spent up to now is 53.9 secs Computing kpt #: 159 total cpu time spent up to now is 54.2 secs Computing kpt #: 160 total cpu time spent up to now is 54.6 secs Computing kpt #: 161 total cpu time spent up to now is 54.9 secs Computing kpt #: 162 total cpu time spent up to now is 55.2 secs Computing kpt #: 163 total cpu time spent up to now is 55.5 secs Computing kpt #: 164 total cpu time spent up to now is 55.8 secs Computing kpt #: 165 total cpu time spent up to now is 56.1 secs Computing kpt #: 166 total cpu time spent up to now is 56.3 secs Computing kpt #: 167 total cpu time spent up to now is 56.6 secs Computing kpt #: 168 total cpu time spent up to now is 56.9 secs Computing kpt #: 169 total cpu time spent up to now is 57.2 secs Computing kpt #: 170 total cpu time spent up to now is 57.5 secs Computing kpt #: 171 total cpu time spent up to now is 57.8 secs Computing kpt #: 172 total cpu time spent up to now is 58.1 secs Computing kpt #: 173 total cpu time spent up to now is 58.4 secs Computing kpt #: 174 total cpu time spent up to now is 58.7 secs Computing kpt #: 175 total cpu time spent up to now is 59.0 secs Computing kpt #: 176 total cpu time spent up to now is 59.2 secs Computing kpt #: 177 total cpu time spent up to now is 59.5 secs Computing kpt #: 178 total cpu time spent up to now is 59.8 secs Computing kpt #: 179 total cpu time spent up to now is 60.1 secs Computing kpt #: 180 total cpu time spent up to now is 60.4 secs Computing kpt #: 181 total cpu time spent up to now is 60.7 secs Computing kpt #: 182 total cpu time spent up to now is 61.0 secs Computing kpt #: 183 total cpu time spent up to now is 61.3 secs Computing kpt #: 184 total cpu time spent up to now is 61.5 secs Computing kpt #: 185 total cpu time spent up to now is 61.8 secs Computing kpt #: 186 total cpu time spent up to now is 62.1 secs Computing kpt #: 187 total cpu time spent up to now is 62.4 secs Computing kpt #: 188 total cpu time spent up to now is 62.6 secs Computing kpt #: 189 total cpu time spent up to now is 62.9 secs Computing kpt #: 190 total cpu time spent up to now is 63.2 secs Computing kpt #: 191 total cpu time spent up to now is 63.5 secs Computing kpt #: 192 total cpu time spent up to now is 63.7 secs Computing kpt #: 193 total cpu time spent up to now is 64.0 secs Computing kpt #: 194 total cpu time spent up to now is 64.3 secs Computing kpt #: 195 total cpu time spent up to now is 64.6 secs Computing kpt #: 196 total cpu time spent up to now is 64.9 secs Computing kpt #: 197 total cpu time spent up to now is 65.2 secs Computing kpt #: 198 total cpu time spent up to now is 65.4 secs Computing kpt #: 199 total cpu time spent up to now is 65.7 secs Computing kpt #: 200 total cpu time spent up to now is 66.0 secs Computing kpt #: 201 total cpu time spent up to now is 66.3 secs Computing kpt #: 202 total cpu time spent up to now is 66.6 secs Computing kpt #: 203 total cpu time spent up to now is 66.9 secs Computing kpt #: 204 total cpu time spent up to now is 67.2 secs Computing kpt #: 205 total cpu time spent up to now is 67.6 secs Computing kpt #: 206 total cpu time spent up to now is 67.9 secs Computing kpt #: 207 total cpu time spent up to now is 68.3 secs Computing kpt #: 208 total cpu time spent up to now is 68.6 secs Computing kpt #: 209 total cpu time spent up to now is 68.9 secs Computing kpt #: 210 total cpu time spent up to now is 69.2 secs Computing kpt #: 211 total cpu time spent up to now is 69.5 secs Computing kpt #: 212 total cpu time spent up to now is 69.8 secs Computing kpt #: 213 total cpu time spent up to now is 70.1 secs Computing kpt #: 214 total cpu time spent up to now is 70.3 secs Computing kpt #: 215 total cpu time spent up to now is 70.6 secs Computing kpt #: 216 total cpu time spent up to now is 70.9 secs Computing kpt #: 217 total cpu time spent up to now is 71.2 secs Computing kpt #: 218 total cpu time spent up to now is 71.6 secs Computing kpt #: 219 total cpu time spent up to now is 71.9 secs Computing kpt #: 220 total cpu time spent up to now is 72.2 secs Computing kpt #: 221 total cpu time spent up to now is 72.4 secs Computing kpt #: 222 total cpu time spent up to now is 72.7 secs Computing kpt #: 223 total cpu time spent up to now is 73.0 secs Computing kpt #: 224 total cpu time spent up to now is 73.3 secs Computing kpt #: 225 total cpu time spent up to now is 73.6 secs Computing kpt #: 226 total cpu time spent up to now is 73.8 secs Computing kpt #: 227 total cpu time spent up to now is 74.1 secs Computing kpt #: 228 total cpu time spent up to now is 74.4 secs Computing kpt #: 229 total cpu time spent up to now is 74.7 secs Computing kpt #: 230 total cpu time spent up to now is 75.0 secs Computing kpt #: 231 total cpu time spent up to now is 75.3 secs Computing kpt #: 232 total cpu time spent up to now is 75.6 secs Computing kpt #: 233 total cpu time spent up to now is 75.9 secs Computing kpt #: 234 total cpu time spent up to now is 76.2 secs Computing kpt #: 235 total cpu time spent up to now is 76.6 secs Computing kpt #: 236 total cpu time spent up to now is 76.9 secs Computing kpt #: 237 total cpu time spent up to now is 77.2 secs Computing kpt #: 238 total cpu time spent up to now is 77.5 secs Computing kpt #: 239 total cpu time spent up to now is 77.8 secs Computing kpt #: 240 total cpu time spent up to now is 78.1 secs Computing kpt #: 241 total cpu time spent up to now is 78.4 secs Computing kpt #: 242 total cpu time spent up to now is 78.7 secs Computing kpt #: 243 total cpu time spent up to now is 79.0 secs Computing kpt #: 244 total cpu time spent up to now is 79.3 secs Computing kpt #: 245 total cpu time spent up to now is 79.6 secs Computing kpt #: 246 total cpu time spent up to now is 79.9 secs Computing kpt #: 247 total cpu time spent up to now is 80.2 secs Computing kpt #: 248 total cpu time spent up to now is 80.5 secs Computing kpt #: 249 total cpu time spent up to now is 80.9 secs Computing kpt #: 250 total cpu time spent up to now is 81.2 secs Computing kpt #: 251 total cpu time spent up to now is 81.6 secs Computing kpt #: 252 total cpu time spent up to now is 81.9 secs Computing kpt #: 253 total cpu time spent up to now is 82.3 secs Computing kpt #: 254 total cpu time spent up to now is 82.7 secs Computing kpt #: 255 total cpu time spent up to now is 83.0 secs Computing kpt #: 256 total cpu time spent up to now is 83.3 secs Computing kpt #: 257 total cpu time spent up to now is 83.6 secs Computing kpt #: 258 total cpu time spent up to now is 83.9 secs Computing kpt #: 259 total cpu time spent up to now is 84.2 secs Computing kpt #: 260 total cpu time spent up to now is 84.4 secs Computing kpt #: 261 total cpu time spent up to now is 84.7 secs Computing kpt #: 262 total cpu time spent up to now is 85.0 secs Computing kpt #: 263 total cpu time spent up to now is 85.2 secs Computing kpt #: 264 total cpu time spent up to now is 85.5 secs Computing kpt #: 265 total cpu time spent up to now is 85.8 secs Computing kpt #: 266 total cpu time spent up to now is 86.0 secs Computing kpt #: 267 total cpu time spent up to now is 86.3 secs Computing kpt #: 268 total cpu time spent up to now is 86.6 secs Computing kpt #: 269 total cpu time spent up to now is 86.9 secs Computing kpt #: 270 total cpu time spent up to now is 87.2 secs Computing kpt #: 271 total cpu time spent up to now is 87.5 secs Computing kpt #: 272 total cpu time spent up to now is 87.8 secs Computing kpt #: 273 total cpu time spent up to now is 88.2 secs Computing kpt #: 274 total cpu time spent up to now is 88.5 secs Computing kpt #: 275 total cpu time spent up to now is 88.9 secs Computing kpt #: 276 total cpu time spent up to now is 89.2 secs Computing kpt #: 277 total cpu time spent up to now is 89.6 secs Computing kpt #: 278 total cpu time spent up to now is 89.9 secs Computing kpt #: 279 total cpu time spent up to now is 90.3 secs Computing kpt #: 280 total cpu time spent up to now is 90.6 secs Computing kpt #: 281 total cpu time spent up to now is 91.0 secs Computing kpt #: 282 total cpu time spent up to now is 91.4 secs Computing kpt #: 283 total cpu time spent up to now is 91.7 secs Computing kpt #: 284 total cpu time spent up to now is 92.1 secs Computing kpt #: 285 total cpu time spent up to now is 92.4 secs Computing kpt #: 286 total cpu time spent up to now is 92.7 secs Computing kpt #: 287 total cpu time spent up to now is 93.1 secs Computing kpt #: 288 total cpu time spent up to now is 93.4 secs Computing kpt #: 289 total cpu time spent up to now is 93.7 secs Computing kpt #: 290 total cpu time spent up to now is 94.0 secs Computing kpt #: 291 total cpu time spent up to now is 94.3 secs Computing kpt #: 292 total cpu time spent up to now is 94.6 secs Computing kpt #: 293 total cpu time spent up to now is 94.9 secs Computing kpt #: 294 total cpu time spent up to now is 95.2 secs Computing kpt #: 295 total cpu time spent up to now is 95.5 secs Computing kpt #: 296 total cpu time spent up to now is 95.8 secs Computing kpt #: 297 total cpu time spent up to now is 96.1 secs Computing kpt #: 298 total cpu time spent up to now is 96.4 secs Computing kpt #: 299 total cpu time spent up to now is 96.7 secs Computing kpt #: 300 total cpu time spent up to now is 97.0 secs Computing kpt #: 301 total cpu time spent up to now is 97.3 secs ethr = 3.33E-08, avg # of iterations = 20.5 total cpu time spent up to now is 97.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -20.6703 -20.6703 -20.5751 -20.5751 -9.4703 -9.4703 -7.2396 -7.2396 -7.0672 -7.0672 -5.3986 -5.3986 -5.0721 -5.0721 -5.0223 -5.0223 -4.9460 -4.9460 2.0324 2.0324 2.4839 2.4839 2.5631 2.5631 2.9818 2.9818 4.2266 4.2266 6.5009 6.5009 9.2974 9.2974 9.5108 9.5108 9.5606 9.5606 9.6266 9.6266 k = 0.0122 0.0070-0.0000 ( 4327 PWs) bands (ev): -20.6702 -20.6702 -20.5751 -20.5751 -9.4701 -9.4701 -7.2400 -7.2400 -7.0673 -7.0673 -5.3989 -5.3989 -5.0732 -5.0732 -5.0218 -5.0218 -4.9462 -4.9462 2.0332 2.0332 2.4821 2.4821 2.5608 2.5608 2.9871 2.9871 4.2264 4.2264 6.4962 6.4962 9.2994 9.2994 9.5121 9.5121 9.5600 9.5600 9.6326 9.6326 k = 0.0244 0.0141-0.0000 ( 4319 PWs) bands (ev): -20.6699 -20.6699 -20.5751 -20.5751 -9.4698 -9.4698 -7.2410 -7.2410 -7.0679 -7.0679 -5.4000 -5.4000 -5.0767 -5.0767 -5.0205 -5.0205 -4.9469 -4.9469 2.0358 2.0358 2.4763 2.4763 2.5548 2.5548 3.0025 3.0025 4.2257 4.2257 6.4824 6.4824 9.3052 9.3052 9.5159 9.5159 9.5598 9.5598 9.6480 9.6480 k = 0.0366 0.0211-0.0000 ( 4323 PWs) bands (ev): -20.6695 -20.6695 -20.5749 -20.5749 -9.4692 -9.4692 -7.2427 -7.2427 -7.0688 -7.0688 -5.4017 -5.4017 -5.0820 -5.0820 -5.0187 -5.0187 -4.9480 -4.9480 2.0400 2.0400 2.4660 2.4660 2.5470 2.5470 3.0265 3.0265 4.2246 4.2246 6.4599 6.4599 9.3149 9.3149 9.5224 9.5224 9.5621 9.5621 9.6684 9.6684 k = 0.0488 0.0282-0.0000 ( 4335 PWs) bands (ev): -20.6689 -20.6689 -20.5748 -20.5748 -9.4684 -9.4684 -7.2450 -7.2450 -7.0701 -7.0701 -5.4041 -5.4041 -5.0888 -5.0888 -5.0168 -5.0168 -4.9496 -4.9496 2.0458 2.0458 2.4507 2.4507 2.5396 2.5396 3.0575 3.0575 4.2231 4.2231 6.4292 6.4292 9.3283 9.3283 9.5308 9.5308 9.5686 9.5686 9.6908 9.6908 k = 0.0610 0.0352-0.0000 ( 4339 PWs) bands (ev): -20.6682 -20.6682 -20.5746 -20.5746 -9.4673 -9.4673 -7.2479 -7.2479 -7.0717 -7.0717 -5.4071 -5.4071 -5.0967 -5.0967 -5.0151 -5.0151 -4.9515 -4.9515 2.0531 2.0531 2.4310 2.4310 2.5333 2.5333 3.0940 3.0940 4.2215 4.2215 6.3911 6.3911 9.3454 9.3454 9.5402 9.5402 9.5806 9.5806 9.7150 9.7150 k = 0.0732 0.0422-0.0000 ( 4355 PWs) bands (ev): -20.6673 -20.6673 -20.5744 -20.5744 -9.4661 -9.4661 -7.2514 -7.2514 -7.0737 -7.0737 -5.4107 -5.4107 -5.1057 -5.1057 -5.0137 -5.0137 -4.9539 -4.9539 2.0617 2.0617 2.4081 2.4081 2.5283 2.5283 3.1346 3.1346 4.2198 4.2198 6.3464 6.3464 9.3660 9.3660 9.5497 9.5497 9.5989 9.5989 9.7418 9.7418 k = 0.0854 0.0493-0.0000 ( 4359 PWs) bands (ev): -20.6662 -20.6662 -20.5741 -20.5741 -9.4646 -9.4646 -7.2554 -7.2554 -7.0761 -7.0761 -5.4149 -5.4149 -5.1154 -5.1154 -5.0129 -5.0129 -4.9566 -4.9566 2.0715 2.0715 2.3834 2.3834 2.5241 2.5241 3.1786 3.1786 4.2181 4.2181 6.2961 6.2961 9.3899 9.3899 9.5594 9.5594 9.6230 9.6230 9.7718 9.7718 k = 0.0976 0.0563-0.0000 ( 4359 PWs) bands (ev): -20.6650 -20.6650 -20.5738 -20.5738 -9.4629 -9.4629 -7.2599 -7.2599 -7.0788 -7.0788 -5.4195 -5.4195 -5.1259 -5.1259 -5.0128 -5.0128 -4.9596 -4.9596 2.0823 2.0823 2.3578 2.3578 2.5205 2.5205 3.2250 3.2250 4.2168 4.2168 6.2410 6.2410 9.4168 9.4168 9.5699 9.5699 9.6521 9.6521 9.8056 9.8056 k = 0.1098 0.0634-0.0000 ( 4367 PWs) bands (ev): -20.6636 -20.6636 -20.5735 -20.5735 -9.4611 -9.4611 -7.2649 -7.2649 -7.0820 -7.0820 -5.4247 -5.4247 -5.1369 -5.1369 -5.0134 -5.0134 -4.9629 -4.9629 2.0937 2.0937 2.3321 2.3321 2.5171 2.5171 3.2735 3.2735 4.2159 4.2159 6.1821 6.1821 9.4463 9.4463 9.5817 9.5817 9.6853 9.6853 9.8433 9.8433 k = 0.1220 0.0704-0.0000 ( 4371 PWs) bands (ev): -20.6621 -20.6621 -20.5731 -20.5731 -9.4591 -9.4591 -7.2702 -7.2702 -7.0855 -7.0855 -5.4302 -5.4302 -5.1484 -5.1484 -5.0149 -5.0149 -4.9663 -4.9663 2.1056 2.1056 2.3069 2.3069 2.5137 2.5137 3.3235 3.3235 4.2156 4.2156 6.1202 6.1202 9.4779 9.4779 9.5951 9.5951 9.7219 9.7219 9.8850 9.8850 k = 0.1341 0.0774-0.0000 ( 4363 PWs) bands (ev): -20.6604 -20.6604 -20.5728 -20.5728 -9.4569 -9.4569 -7.2758 -7.2758 -7.0894 -7.0894 -5.4361 -5.4361 -5.1603 -5.1603 -5.0173 -5.0173 -4.9696 -4.9696 2.1175 2.1175 2.2827 2.2827 2.5105 2.5105 3.3747 3.3747 4.2163 4.2163 6.0560 6.0560 9.5108 9.5108 9.6103 9.6103 9.7612 9.7612 9.9306 9.9306 k = 0.1463 0.0845-0.0000 ( 4367 PWs) bands (ev): -20.6587 -20.6587 -20.5724 -20.5724 -9.4546 -9.4546 -7.2818 -7.2818 -7.0936 -7.0936 -5.4424 -5.4424 -5.1726 -5.1726 -5.0209 -5.0209 -4.9729 -4.9729 2.1289 2.1289 2.2600 2.2600 2.5071 2.5071 3.4267 3.4267 4.2180 4.2180 5.9903 5.9903 9.5441 9.5441 9.6279 9.6279 9.8027 9.8027 9.9801 9.9801 k = 0.1585 0.0915-0.0000 ( 4363 PWs) bands (ev): -20.6568 -20.6568 -20.5720 -20.5720 -9.4522 -9.4522 -7.2879 -7.2879 -7.0982 -7.0982 -5.4488 -5.4488 -5.1851 -5.1851 -5.0256 -5.0256 -4.9760 -4.9760 2.1387 2.1387 2.2400 2.2400 2.5037 2.5037 3.4793 3.4793 4.2209 4.2209 5.9236 5.9236 9.5766 9.5766 9.6481 9.6481 9.8459 9.8459 10.0334 10.0334 k = 0.1707 0.0986-0.0000 ( 4363 PWs) bands (ev): -20.6548 -20.6548 -20.5715 -20.5715 -9.4497 -9.4497 -7.2942 -7.2942 -7.1032 -7.1032 -5.4554 -5.4554 -5.1979 -5.1979 -5.0314 -5.0314 -4.9788 -4.9788 2.1451 2.1451 2.2242 2.2242 2.5003 2.5003 3.5321 3.5321 4.2253 4.2253 5.8565 5.8565 9.6072 9.6072 9.6713 9.6713 9.8903 9.8903 10.0905 10.0905 k = 0.1829 0.1056-0.0000 ( 4372 PWs) bands (ev): -20.6527 -20.6527 -20.5711 -20.5711 -9.4471 -9.4471 -7.3006 -7.3006 -7.1085 -7.1085 -5.4621 -5.4621 -5.2108 -5.2108 -5.0384 -5.0384 -4.9815 -4.9815 2.1451 2.1451 2.2155 2.2155 2.4967 2.4967 3.5849 3.5849 4.2312 4.2312 5.7896 5.7896 9.6352 9.6352 9.6970 9.6970 9.9357 9.9357 10.1509 10.1509 k = 0.1951 0.1127-0.0000 ( 4370 PWs) bands (ev): -20.6505 -20.6505 -20.5707 -20.5707 -9.4445 -9.4445 -7.3070 -7.3070 -7.1141 -7.1141 -5.4689 -5.4689 -5.2237 -5.2237 -5.0463 -5.0463 -4.9839 -4.9839 2.1375 2.1375 2.2152 2.2152 2.4931 2.4931 3.6375 3.6375 4.2389 4.2389 5.7232 5.7232 9.6607 9.6607 9.7241 9.7241 9.9815 9.9815 10.2142 10.2142 k = 0.2073 0.1197-0.0000 ( 4366 PWs) bands (ev): -20.6482 -20.6482 -20.5703 -20.5703 -9.4418 -9.4418 -7.3134 -7.3134 -7.1199 -7.1199 -5.4756 -5.4756 -5.2366 -5.2366 -5.0552 -5.0552 -4.9863 -4.9863 2.1248 2.1248 2.2205 2.2205 2.4893 2.4893 3.6895 3.6895 4.2483 4.2483 5.6579 5.6579 9.6844 9.6844 9.7509 9.7509 10.0272 10.0272 10.2763 10.2763 k = 0.2195 0.1267-0.0000 ( 4360 PWs) bands (ev): -20.6458 -20.6458 -20.5700 -20.5700 -9.4391 -9.4391 -7.3197 -7.3197 -7.1261 -7.1261 -5.4823 -5.4823 -5.2495 -5.2495 -5.0649 -5.0649 -4.9885 -4.9885 2.1102 2.1102 2.2281 2.2281 2.4856 2.4856 3.7408 3.7408 4.2595 4.2595 5.5938 5.5938 9.7068 9.7068 9.7763 9.7763 10.0709 10.0709 10.3120 10.3120 k = 0.2317 0.1338-0.0000 ( 4364 PWs) bands (ev): -20.6434 -20.6434 -20.5696 -20.5696 -9.4364 -9.4364 -7.3259 -7.3259 -7.1324 -7.1324 -5.4889 -5.4889 -5.2622 -5.2622 -5.0753 -5.0753 -4.9906 -4.9906 2.0952 2.0952 2.2364 2.2364 2.4817 2.4817 3.7909 3.7909 4.2727 4.2727 5.5314 5.5314 9.7280 9.7280 9.8000 9.8000 10.1093 10.1093 10.3280 10.3280 k = 0.2439 0.1408-0.0000 ( 4364 PWs) bands (ev): -20.6409 -20.6409 -20.5693 -20.5693 -9.4338 -9.4338 -7.3320 -7.3320 -7.1390 -7.1390 -5.4953 -5.4953 -5.2748 -5.2748 -5.0862 -5.0862 -4.9927 -4.9927 2.0805 2.0805 2.2445 2.2445 2.4778 2.4778 3.8397 3.8397 4.2876 4.2876 5.4710 5.4710 9.7476 9.7476 9.8220 9.8220 10.1370 10.1370 10.3501 10.3501 k = 0.2561 0.1479-0.0000 ( 4372 PWs) bands (ev): -20.6384 -20.6384 -20.5689 -20.5689 -9.4311 -9.4311 -7.3378 -7.3378 -7.1457 -7.1457 -5.5015 -5.5015 -5.2870 -5.2870 -5.0977 -5.0977 -4.9948 -4.9948 2.0666 2.0666 2.2521 2.2521 2.4739 2.4739 3.8869 3.8869 4.3043 4.3043 5.4128 5.4128 9.7650 9.7650 9.8430 9.8430 10.1515 10.1515 10.3869 10.3869 k = 0.2683 0.1549-0.0000 ( 4364 PWs) bands (ev): -20.6359 -20.6359 -20.5687 -20.5687 -9.4285 -9.4285 -7.3434 -7.3434 -7.1526 -7.1526 -5.5074 -5.5074 -5.2990 -5.2990 -5.1097 -5.1097 -4.9968 -4.9968 2.0535 2.0535 2.2590 2.2590 2.4700 2.4700 3.9321 3.9321 4.3227 4.3227 5.3570 5.3570 9.7795 9.7795 9.8637 9.8637 10.1559 10.1559 10.4380 10.4380 k = 0.2805 0.1619-0.0000 ( 4358 PWs) bands (ev): -20.6333 -20.6333 -20.5684 -20.5684 -9.4260 -9.4260 -7.3487 -7.3487 -7.1595 -7.1595 -5.5130 -5.5130 -5.3107 -5.3107 -5.1219 -5.1219 -4.9988 -4.9988 2.0413 2.0413 2.2651 2.2651 2.4660 2.4660 3.9751 3.9751 4.3426 4.3426 5.3039 5.3039 9.7906 9.7906 9.8847 9.8847 10.1561 10.1561 10.4993 10.4993 k = 0.2927 0.1690-0.0000 ( 4350 PWs) bands (ev): -20.6308 -20.6308 -20.5683 -20.5683 -9.4236 -9.4236 -7.3536 -7.3536 -7.1665 -7.1665 -5.5183 -5.5183 -5.3219 -5.3219 -5.1344 -5.1344 -5.0008 -5.0008 2.0300 2.0300 2.2703 2.2703 2.4621 2.4621 4.0155 4.0155 4.3639 4.3639 5.2537 5.2537 9.7982 9.7982 9.9062 9.9062 10.1562 10.1562 10.5674 10.5674 k = 0.3049 0.1760-0.0000 ( 4352 PWs) bands (ev): -20.6282 -20.6282 -20.5681 -20.5681 -9.4213 -9.4213 -7.3582 -7.3582 -7.1735 -7.1735 -5.5232 -5.5232 -5.3326 -5.3326 -5.1470 -5.1470 -5.0028 -5.0028 2.0196 2.0196 2.2748 2.2748 2.4583 2.4583 4.0532 4.0532 4.3865 4.3865 5.2064 5.2064 9.8025 9.8025 9.9282 9.9282 10.1585 10.1585 10.6403 10.6403 k = 0.3171 0.1831-0.0000 ( 4356 PWs) bands (ev): -20.6257 -20.6257 -20.5680 -20.5680 -9.4190 -9.4190 -7.3625 -7.3625 -7.1804 -7.1804 -5.5278 -5.5278 -5.3429 -5.3429 -5.1597 -5.1597 -5.0047 -5.0047 2.0101 2.0101 2.2784 2.2784 2.4545 2.4545 4.0879 4.0879 4.4102 4.4102 5.1623 5.1623 9.8044 9.8044 9.9503 9.9503 10.1638 10.1638 10.7166 10.7166 k = 0.3293 0.1901-0.0000 ( 4360 PWs) bands (ev): -20.6231 -20.6231 -20.5680 -20.5680 -9.4169 -9.4169 -7.3664 -7.3664 -7.1873 -7.1873 -5.5319 -5.5319 -5.3526 -5.3526 -5.1724 -5.1724 -5.0066 -5.0066 2.0014 2.0014 2.2814 2.2814 2.4508 2.4508 4.1192 4.1192 4.4348 4.4348 5.1214 5.1214 9.8048 9.8048 9.9723 9.9723 10.1721 10.1721 10.7952 10.7952 k = 0.3415 0.1971-0.0000 ( 4358 PWs) bands (ev): -20.6207 -20.6207 -20.5680 -20.5680 -9.4149 -9.4149 -7.3699 -7.3699 -7.1940 -7.1940 -5.5356 -5.5356 -5.3617 -5.3617 -5.1849 -5.1849 -5.0083 -5.0083 1.9936 1.9936 2.2838 2.2838 2.4472 2.4472 4.1472 4.1472 4.4602 4.4602 5.0837 5.0837 9.8044 9.8044 9.9939 9.9939 10.1828 10.1828 10.8752 10.8752 k = 0.3537 0.2042-0.0000 ( 4354 PWs) bands (ev): -20.6183 -20.6183 -20.5681 -20.5681 -9.4131 -9.4131 -7.3731 -7.3731 -7.2006 -7.2006 -5.5389 -5.5389 -5.3701 -5.3701 -5.1972 -5.1972 -5.0101 -5.0101 1.9865 1.9865 2.2856 2.2856 2.4438 2.4438 4.1716 4.1716 4.4861 4.4861 5.0491 5.0491 9.8042 9.8042 10.0147 10.0147 10.1951 10.1951 10.9552 10.9552 k = 0.3659 0.2112-0.0000 ( 4362 PWs) bands (ev): -20.6160 -20.6160 -20.5683 -20.5683 -9.4114 -9.4114 -7.3758 -7.3758 -7.2069 -7.2069 -5.5418 -5.5418 -5.3780 -5.3780 -5.2091 -5.2091 -5.0117 -5.0117 1.9801 1.9801 2.2869 2.2869 2.4405 2.4405 4.1925 4.1925 4.5123 4.5123 5.0176 5.0176 9.8047 9.8047 10.0346 10.0346 10.2078 10.2078 11.0315 11.0315 k = 0.3780 0.2183-0.0000 ( 4372 PWs) bands (ev): -20.6138 -20.6138 -20.5684 -20.5684 -9.4098 -9.4098 -7.3782 -7.3782 -7.2129 -7.2129 -5.5444 -5.5444 -5.3851 -5.3851 -5.2205 -5.2205 -5.0132 -5.0132 1.9744 1.9744 2.2879 2.2879 2.4374 2.4374 4.2100 4.2100 4.5387 4.5387 4.9890 4.9890 9.8065 9.8065 10.0531 10.0531 10.2200 10.2200 11.0918 11.0918 k = 0.3902 0.2253-0.0000 ( 4368 PWs) bands (ev): -20.6116 -20.6116 -20.5687 -20.5687 -9.4084 -9.4084 -7.3803 -7.3803 -7.2186 -7.2186 -5.5465 -5.5465 -5.3916 -5.3916 -5.2314 -5.2314 -5.0146 -5.0146 1.9694 1.9694 2.2886 2.2886 2.4345 2.4345 4.2242 4.2242 4.5651 4.5651 4.9631 4.9631 9.8099 9.8099 10.0700 10.0700 10.2309 10.2309 11.1296 11.1296 k = 0.4024 0.2323-0.0000 ( 4368 PWs) bands (ev): -20.6096 -20.6096 -20.5689 -20.5689 -9.4071 -9.4071 -7.3820 -7.3820 -7.2238 -7.2238 -5.5483 -5.5483 -5.3973 -5.3973 -5.2416 -5.2416 -5.0159 -5.0159 1.9650 1.9650 2.2890 2.2890 2.4318 2.4318 4.2354 4.2354 4.5912 4.5912 4.9394 4.9394 9.8148 9.8148 10.0851 10.0851 10.2397 10.2397 11.1600 11.1600 k = 0.4146 0.2394-0.0000 ( 4380 PWs) bands (ev): -20.6078 -20.6078 -20.5692 -20.5692 -9.4059 -9.4059 -7.3834 -7.3834 -7.2287 -7.2287 -5.5498 -5.5498 -5.4023 -5.4023 -5.2510 -5.2510 -5.0171 -5.0171 1.9612 1.9612 2.2892 2.2892 2.4294 2.4294 4.2441 4.2441 4.6168 4.6168 4.9177 4.9177 9.8213 9.8213 10.0980 10.0980 10.2461 10.2461 11.1895 11.1895 k = 0.4268 0.2464-0.0000 ( 4374 PWs) bands (ev): -20.6061 -20.6061 -20.5695 -20.5695 -9.4050 -9.4050 -7.3845 -7.3845 -7.2330 -7.2330 -5.5510 -5.5510 -5.4066 -5.4066 -5.2595 -5.2595 -5.0181 -5.0181 1.9579 1.9579 2.2893 2.2893 2.4273 2.4273 4.2505 4.2505 4.6418 4.6418 4.8976 4.8976 9.8290 9.8290 10.1085 10.1085 10.2501 10.2501 11.2205 11.2205 k = 0.4390 0.2535-0.0000 ( 4378 PWs) bands (ev): -20.6047 -20.6047 -20.5698 -20.5698 -9.4041 -9.4041 -7.3854 -7.3854 -7.2367 -7.2367 -5.5519 -5.5519 -5.4101 -5.4101 -5.2669 -5.2669 -5.0190 -5.0190 1.9552 1.9552 2.2894 2.2894 2.4255 2.4255 4.2550 4.2550 4.6660 4.6660 4.8786 4.8786 9.8375 9.8375 10.1164 10.1164 10.2521 10.2521 11.2537 11.2537 k = 0.4512 0.2605-0.0000 ( 4378 PWs) bands (ev): -20.6034 -20.6034 -20.5701 -20.5701 -9.4035 -9.4035 -7.3861 -7.3861 -7.2399 -7.2399 -5.5526 -5.5526 -5.4130 -5.4130 -5.2732 -5.2732 -5.0197 -5.0197 1.9530 1.9530 2.2893 2.2893 2.4240 2.4240 4.2581 4.2581 4.6891 4.6891 4.8605 4.8605 9.8462 9.8462 10.1217 10.1217 10.2526 10.2526 11.2894 11.2894 k = 0.4634 0.2676-0.0000 ( 4372 PWs) bands (ev): -20.6024 -20.6024 -20.5704 -20.5704 -9.4029 -9.4029 -7.3866 -7.3866 -7.2424 -7.2424 -5.5531 -5.5531 -5.4152 -5.4152 -5.2781 -5.2781 -5.0203 -5.0203 1.9513 1.9513 2.2893 2.2893 2.4228 2.4228 4.2602 4.2602 4.7108 4.7108 4.8432 4.8432 9.8544 9.8544 10.1248 10.1248 10.2524 10.2524 11.3268 11.3268 k = 0.4756 0.2746-0.0000 ( 4366 PWs) bands (ev): -20.6017 -20.6017 -20.5706 -20.5706 -9.4026 -9.4026 -7.3869 -7.3869 -7.2442 -7.2442 -5.5535 -5.5535 -5.4168 -5.4168 -5.2818 -5.2818 -5.0207 -5.0207 1.9501 1.9501 2.2892 2.2892 2.4219 2.4219 4.2614 4.2614 4.7306 4.7306 4.8269 4.8269 9.8611 9.8611 10.1261 10.1261 10.2520 10.2520 11.3647 11.3647 k = 0.4878 0.2816-0.0000 ( 4362 PWs) bands (ev): -20.6012 -20.6012 -20.5707 -20.5707 -9.4023 -9.4023 -7.3871 -7.3871 -7.2453 -7.2453 -5.5537 -5.5537 -5.4177 -5.4177 -5.2840 -5.2840 -5.0209 -5.0209 1.9494 1.9494 2.2892 2.2892 2.4214 2.4214 4.2621 4.2621 4.7467 4.7467 4.8130 4.8130 9.8655 9.8655 10.1264 10.1264 10.2516 10.2516 11.4012 11.4012 k = 0.5000 0.2887-0.0000 ( 4354 PWs) bands (ev): -20.6011 -20.6011 -20.5708 -20.5708 -9.4023 -9.4023 -7.3872 -7.3872 -7.2456 -7.2456 -5.5537 -5.5537 -5.4180 -5.4180 -5.2847 -5.2847 -5.0210 -5.0210 1.9491 1.9491 2.2892 2.2892 2.4212 2.4212 4.2623 4.2623 4.7538 4.7538 4.8066 4.8066 9.8671 9.8671 10.1264 10.1264 10.2515 10.2515 11.4270 11.4270 k = 0.5000 0.2887-0.0000 ( 4354 PWs) bands (ev): -20.6011 -20.6011 -20.5708 -20.5708 -9.4023 -9.4023 -7.3872 -7.3872 -7.2456 -7.2456 -5.5537 -5.5537 -5.4180 -5.4180 -5.2847 -5.2847 -5.0210 -5.0210 1.9491 1.9491 2.2892 2.2892 2.4212 2.4212 4.2623 4.2623 4.7538 4.7538 4.8066 4.8066 9.8671 9.8671 10.1264 10.1264 10.2515 10.2515 11.4270 11.4270 k = 0.4931 0.3007-0.0000 ( 4370 PWs) bands (ev): -20.6010 -20.6010 -20.5708 -20.5708 -9.4022 -9.4022 -7.3871 -7.3871 -7.2457 -7.2457 -5.5537 -5.5537 -5.4180 -5.4180 -5.2848 -5.2848 -5.0216 -5.0216 1.9499 1.9499 2.2894 2.2894 2.4207 2.4207 4.2638 4.2638 4.7533 4.7533 4.8065 4.8065 9.8659 9.8659 10.1256 10.1256 10.2503 10.2503 11.4143 11.4143 k = 0.4861 0.3127-0.0000 ( 4368 PWs) bands (ev): -20.6009 -20.6009 -20.5708 -20.5708 -9.4021 -9.4021 -7.3870 -7.3870 -7.2460 -7.2460 -5.5534 -5.5534 -5.4182 -5.4182 -5.2850 -5.2850 -5.0236 -5.0236 1.9521 1.9521 2.2902 2.2902 2.4193 2.4193 4.2682 4.2682 4.7519 4.7519 4.8061 4.8061 9.8622 9.8622 10.1234 10.1234 10.2469 10.2469 11.3830 11.3830 k = 0.4792 0.3248-0.0000 ( 4369 PWs) bands (ev): -20.6007 -20.6007 -20.5709 -20.5709 -9.4020 -9.4020 -7.3869 -7.3869 -7.2464 -7.2464 -5.5530 -5.5530 -5.4185 -5.4185 -5.2852 -5.2852 -5.0268 -5.0268 1.9558 1.9558 2.2914 2.2914 2.4168 2.4168 4.2755 4.2755 4.7496 4.7496 4.8053 4.8053 9.8553 9.8553 10.1202 10.1202 10.2418 10.2418 11.3383 11.3383 k = 0.4722 0.3368-0.0000 ( 4377 PWs) bands (ev): -20.6003 -20.6003 -20.5709 -20.5709 -9.4018 -9.4018 -7.3867 -7.3867 -7.2469 -7.2469 -5.5525 -5.5525 -5.4189 -5.4189 -5.2856 -5.2856 -5.0313 -5.0313 1.9609 1.9609 2.2931 2.2931 2.4135 2.4135 4.2856 4.2856 4.7465 4.7465 4.8044 4.8044 9.8446 9.8446 10.1167 10.1167 10.2357 10.2357 11.2847 11.2847 k = 0.4653 0.3488-0.0000 ( 4381 PWs) bands (ev): -20.5999 -20.5999 -20.5710 -20.5710 -9.4015 -9.4015 -7.3865 -7.3865 -7.2476 -7.2476 -5.5519 -5.5519 -5.4193 -5.4193 -5.2861 -5.2861 -5.0369 -5.0369 1.9672 1.9672 2.2952 2.2952 2.4093 2.4093 4.2983 4.2983 4.7426 4.7426 4.8031 4.8031 9.8292 9.8292 10.1139 10.1139 10.2289 10.2289 11.2266 11.2266 k = 0.4583 0.3608-0.0000 ( 4391 PWs) bands (ev): -20.5994 -20.5994 -20.5712 -20.5712 -9.4012 -9.4012 -7.3862 -7.3862 -7.2485 -7.2485 -5.5513 -5.5513 -5.4196 -5.4196 -5.2866 -5.2866 -5.0437 -5.0437 1.9748 1.9748 2.2977 2.2977 2.4042 2.4042 4.3134 4.3134 4.7379 4.7379 4.8017 4.8017 9.8090 9.8090 10.1126 10.1126 10.2214 10.2214 11.1675 11.1675 k = 0.4514 0.3729-0.0000 ( 4395 PWs) bands (ev): -20.5989 -20.5989 -20.5713 -20.5713 -9.4008 -9.4008 -7.3859 -7.3859 -7.2495 -7.2495 -5.5507 -5.5507 -5.4198 -5.4198 -5.2871 -5.2871 -5.0516 -5.0516 1.9835 1.9835 2.3004 2.3004 2.3985 2.3985 4.3307 4.3307 4.7327 4.7327 4.8000 4.8000 9.7840 9.7840 10.1134 10.1134 10.2126 10.2126 11.1107 11.1107 k = 0.4444 0.3849-0.0000 ( 4395 PWs) bands (ev): -20.5982 -20.5982 -20.5715 -20.5715 -9.4004 -9.4004 -7.3855 -7.3855 -7.2506 -7.2506 -5.5501 -5.5501 -5.4198 -5.4198 -5.2876 -5.2876 -5.0605 -5.0605 1.9932 1.9932 2.3033 2.3033 2.3921 2.3921 4.3500 4.3500 4.7269 4.7269 4.7983 4.7983 9.7553 9.7553 10.1160 10.1160 10.2019 10.2019 11.0589 11.0589 k = 0.4375 0.3969-0.0000 ( 4395 PWs) bands (ev): -20.5975 -20.5975 -20.5717 -20.5717 -9.4000 -9.4000 -7.3851 -7.3851 -7.2519 -7.2519 -5.5496 -5.5496 -5.4195 -5.4195 -5.2882 -5.2882 -5.0703 -5.0703 2.0038 2.0038 2.3062 2.3062 2.3853 2.3853 4.3709 4.3709 4.7206 4.7206 4.7964 4.7964 9.7242 9.7242 10.1194 10.1194 10.1891 10.1891 11.0145 11.0145 k = 0.4306 0.4090-0.0000 ( 4391 PWs) bands (ev): -20.5967 -20.5967 -20.5720 -20.5720 -9.3995 -9.3995 -7.3846 -7.3846 -7.2532 -7.2532 -5.5493 -5.5493 -5.4188 -5.4188 -5.2887 -5.2887 -5.0809 -5.0809 2.0152 2.0152 2.3088 2.3088 2.3784 2.3784 4.3931 4.3931 4.7140 4.7140 4.7945 4.7945 9.6918 9.6918 10.1203 10.1203 10.1757 10.1757 10.9795 10.9795 k = 0.4236 0.4210-0.0000 ( 4393 PWs) bands (ev): -20.5958 -20.5958 -20.5723 -20.5723 -9.3990 -9.3990 -7.3841 -7.3841 -7.2547 -7.2547 -5.5493 -5.5493 -5.4177 -5.4177 -5.2891 -5.2891 -5.0922 -5.0922 2.0271 2.0271 2.3107 2.3107 2.3717 2.3717 4.4163 4.4163 4.7071 4.7071 4.7926 4.7926 9.6597 9.6597 10.1119 10.1119 10.1673 10.1673 10.9554 10.9554 k = 0.4167 0.4330-0.0000 ( 4389 PWs) bands (ev): -20.5949 -20.5949 -20.5726 -20.5726 -9.3985 -9.3985 -7.3836 -7.3836 -7.2563 -7.2563 -5.5494 -5.5494 -5.4161 -5.4161 -5.2894 -5.2894 -5.1040 -5.1040 2.0395 2.0395 2.3114 2.3114 2.3657 2.3657 4.4400 4.4400 4.7000 4.7000 4.7909 4.7909 9.6290 9.6290 10.0893 10.0893 10.1682 10.1682 10.9431 10.9431 k = 0.4097 0.4450-0.0000 ( 4389 PWs) bands (ev): -20.5939 -20.5939 -20.5730 -20.5730 -9.3980 -9.3980 -7.3831 -7.3831 -7.2579 -7.2579 -5.5498 -5.5498 -5.4140 -5.4140 -5.2897 -5.2897 -5.1163 -5.1163 2.0523 2.0523 2.3101 2.3101 2.3613 2.3613 4.4638 4.4638 4.6930 4.6930 4.7893 4.7893 9.6008 9.6008 10.0563 10.0563 10.1745 10.1745 10.9426 10.9426 k = 0.4028 0.4571-0.0000 ( 4393 PWs) bands (ev): -20.5929 -20.5929 -20.5734 -20.5734 -9.3975 -9.3975 -7.3825 -7.3825 -7.2596 -7.2596 -5.5504 -5.5504 -5.4113 -5.4113 -5.2898 -5.2898 -5.1289 -5.1289 2.0653 2.0653 2.3063 2.3063 2.3590 2.3590 4.4872 4.4872 4.6860 4.6860 4.7879 4.7879 9.5758 9.5758 10.0170 10.0170 10.1827 10.1827 10.9533 10.9533 k = 0.3958 0.4691-0.0000 ( 4389 PWs) bands (ev): -20.5918 -20.5918 -20.5739 -20.5739 -9.3970 -9.3970 -7.3819 -7.3819 -7.2613 -7.2613 -5.5513 -5.5513 -5.4081 -5.4081 -5.2899 -5.2899 -5.1416 -5.1416 2.0785 2.0785 2.2999 2.2999 2.3586 2.3586 4.5099 4.5099 4.6793 4.6793 4.7868 4.7868 9.5548 9.5548 9.9738 9.9738 10.1915 10.1915 10.9743 10.9743 k = 0.3889 0.4811-0.0000 ( 4385 PWs) bands (ev): -20.5907 -20.5907 -20.5745 -20.5745 -9.3966 -9.3966 -7.3814 -7.3814 -7.2629 -7.2629 -5.5523 -5.5523 -5.4044 -5.4044 -5.2898 -5.2898 -5.1542 -5.1542 2.0918 2.0918 2.2915 2.2915 2.3597 2.3597 4.5313 4.5313 4.6729 4.6729 4.7860 4.7860 9.5383 9.5383 9.9283 9.9283 10.2001 10.2001 11.0045 11.0045 k = 0.3819 0.4932-0.0000 ( 4389 PWs) bands (ev): -20.5896 -20.5896 -20.5751 -20.5751 -9.3961 -9.3961 -7.3808 -7.3808 -7.2646 -7.2646 -5.5534 -5.5534 -5.4004 -5.4004 -5.2898 -5.2898 -5.1665 -5.1665 2.1050 2.1050 2.2818 2.2818 2.3615 2.3615 4.5510 4.5510 4.6671 4.6671 4.7857 4.7857 9.5270 9.5270 9.8820 9.8820 10.2084 10.2084 11.0426 11.0426 k = 0.3750 0.5052-0.0000 ( 4397 PWs) bands (ev): -20.5884 -20.5884 -20.5757 -20.5757 -9.3957 -9.3957 -7.3803 -7.3803 -7.2661 -7.2661 -5.5546 -5.5546 -5.3961 -5.3961 -5.2898 -5.2898 -5.1781 -5.1781 2.1182 2.1182 2.2713 2.2713 2.3637 2.3637 4.5683 4.5683 4.6621 4.6621 4.7856 4.7856 9.5209 9.5209 9.8359 9.8359 10.2161 10.2161 11.0873 11.0873 k = 0.3681 0.5172-0.0000 ( 4389 PWs) bands (ev): -20.5872 -20.5872 -20.5765 -20.5765 -9.3954 -9.3954 -7.3798 -7.3798 -7.2676 -7.2676 -5.5557 -5.5557 -5.3916 -5.3916 -5.2899 -5.2899 -5.1888 -5.1888 2.1311 2.1311 2.2602 2.2602 2.3659 2.3659 4.5829 4.5829 4.6583 4.6583 4.7860 4.7860 9.5205 9.5205 9.7909 9.7909 10.2229 10.2229 11.1371 11.1371 k = 0.3611 0.5292-0.0000 ( 4389 PWs) bands (ev): -20.5860 -20.5860 -20.5773 -20.5773 -9.3951 -9.3951 -7.3794 -7.3794 -7.2689 -7.2689 -5.5567 -5.5567 -5.3873 -5.3873 -5.2904 -5.2904 -5.1981 -5.1981 2.1438 2.1438 2.2488 2.2488 2.3679 2.3679 4.5942 4.5942 4.6557 4.6557 4.7867 4.7867 9.5257 9.5257 9.7478 9.7478 10.2289 10.2289 11.1902 11.1902 k = 0.3542 0.5413-0.0000 ( 4393 PWs) bands (ev): -20.5848 -20.5848 -20.5782 -20.5782 -9.3948 -9.3948 -7.3790 -7.3790 -7.2699 -7.2699 -5.5576 -5.5576 -5.3832 -5.3832 -5.2911 -5.2911 -5.2056 -5.2056 2.1560 2.1560 2.2375 2.2375 2.3695 2.3695 4.6020 4.6020 4.6548 4.6548 4.7875 4.7875 9.5365 9.5365 9.7073 9.7073 10.2337 10.2337 11.2437 11.2437 k = 0.3472 0.5533-0.0000 ( 4403 PWs) bands (ev): -20.5837 -20.5837 -20.5791 -20.5791 -9.3946 -9.3946 -7.3787 -7.3787 -7.2708 -7.2708 -5.5583 -5.5583 -5.3799 -5.3799 -5.2921 -5.2921 -5.2111 -5.2111 2.1673 2.1673 2.2268 2.2268 2.3707 2.3707 4.6064 4.6064 4.6550 4.6550 4.7883 4.7883 9.5526 9.5526 9.6699 9.6699 10.2373 10.2373 11.2926 11.2926 k = 0.3403 0.5653-0.0000 ( 4399 PWs) bands (ev): -20.5825 -20.5825 -20.5802 -20.5802 -9.3945 -9.3945 -7.3786 -7.3786 -7.2713 -7.2713 -5.5588 -5.5588 -5.3775 -5.3775 -5.2931 -5.2931 -5.2144 -5.2144 2.1766 2.1766 2.2177 2.2177 2.3714 2.3714 4.6085 4.6085 4.6558 4.6558 4.7890 4.7890 9.5734 9.5734 9.6364 9.6364 10.2395 10.2395 11.3285 11.3285 k = 0.3333 0.5774-0.0000 ( 4395 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3945 -9.3945 -7.3785 -7.3785 -7.2715 -7.2715 -5.5589 -5.5589 -5.3767 -5.3767 -5.2936 -5.2936 -5.2154 -5.2154 2.1808 2.1808 2.2137 2.2137 2.3717 2.3717 4.6090 4.6090 4.6562 4.6562 4.7893 4.7893 9.5906 9.5906 9.6151 9.6151 10.2403 10.2403 11.3416 11.3416 k = 0.3333 0.5774-0.0000 ( 4395 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3945 -9.3945 -7.3785 -7.3785 -7.2715 -7.2715 -5.5589 -5.5589 -5.3767 -5.3767 -5.2936 -5.2936 -5.2154 -5.2154 2.1808 2.1808 2.2137 2.2137 2.3717 2.3717 4.6090 4.6090 4.6562 4.6562 4.7893 4.7893 9.5906 9.5906 9.6151 9.6151 10.2403 10.2403 11.3416 11.3416 k = 0.3264 0.5653-0.0000 ( 4395 PWs) bands (ev): -20.5825 -20.5825 -20.5801 -20.5801 -9.3945 -9.3945 -7.3786 -7.3786 -7.2713 -7.2713 -5.5587 -5.5587 -5.3776 -5.3776 -5.2930 -5.2930 -5.2145 -5.2145 2.1767 2.1767 2.2176 2.2176 2.3714 2.3714 4.6086 4.6086 4.6557 4.6557 4.7890 4.7890 9.5729 9.5729 9.6368 9.6368 10.2395 10.2395 11.3302 11.3302 k = 0.3194 0.5533-0.0000 ( 4405 PWs) bands (ev): -20.5838 -20.5838 -20.5790 -20.5790 -9.3947 -9.3947 -7.3788 -7.3788 -7.2707 -7.2707 -5.5583 -5.5583 -5.3802 -5.3802 -5.2909 -5.2909 -5.2119 -5.2119 2.1679 2.1679 2.2263 2.2263 2.3708 2.3708 4.6078 4.6078 4.6539 4.6539 4.7880 4.7880 9.5504 9.5504 9.6711 9.6711 10.2373 10.2373 11.3018 11.3018 k = 0.3125 0.5413-0.0000 ( 4401 PWs) bands (ev): -20.5852 -20.5852 -20.5779 -20.5779 -9.3949 -9.3949 -7.3790 -7.3790 -7.2696 -7.2696 -5.5575 -5.5575 -5.3843 -5.3843 -5.2873 -5.2873 -5.2079 -5.2079 2.1576 2.1576 2.2363 2.2363 2.3697 2.3697 4.6063 4.6063 4.6509 4.6509 4.7864 4.7864 9.5310 9.5310 9.7096 9.7096 10.2336 10.2336 11.2636 11.2636 k = 0.3056 0.5292-0.0000 ( 4405 PWs) bands (ev): -20.5866 -20.5866 -20.5769 -20.5769 -9.3952 -9.3952 -7.3794 -7.3794 -7.2681 -7.2681 -5.5564 -5.5564 -5.3892 -5.3892 -5.2824 -5.2824 -5.2028 -5.2028 2.1468 2.1468 2.2467 2.2467 2.3684 2.3684 4.6039 4.6039 4.6470 4.6470 4.7844 4.7844 9.5153 9.5153 9.7509 9.7509 10.2289 10.2289 11.2194 11.2194 k = 0.2986 0.5172-0.0000 ( 4393 PWs) bands (ev): -20.5882 -20.5882 -20.5758 -20.5758 -9.3956 -9.3956 -7.3798 -7.3798 -7.2662 -7.2662 -5.5551 -5.5551 -5.3946 -5.3946 -5.2765 -5.2765 -5.1967 -5.1967 2.1361 2.1361 2.2570 2.2570 2.3668 2.3668 4.5999 4.5999 4.6424 4.6424 4.7824 4.7824 9.5032 9.5032 9.7939 9.7939 10.2236 10.2236 11.1714 11.1714 k = 0.2917 0.5052-0.0000 ( 4389 PWs) bands (ev): -20.5899 -20.5899 -20.5749 -20.5749 -9.3961 -9.3961 -7.3802 -7.3802 -7.2638 -7.2638 -5.5536 -5.5536 -5.3999 -5.3999 -5.2697 -5.2697 -5.1900 -5.1900 2.1256 2.1256 2.2669 2.2669 2.3652 2.3652 4.5935 4.5935 4.6374 4.6374 4.7809 4.7809 9.4948 9.4948 9.8375 9.8375 10.2183 10.2183 11.1207 11.1207 k = 0.2847 0.4932-0.0000 ( 4387 PWs) bands (ev): -20.5916 -20.5916 -20.5740 -20.5740 -9.3967 -9.3967 -7.3806 -7.3806 -7.2609 -7.2609 -5.5520 -5.5520 -5.4048 -5.4048 -5.2623 -5.2623 -5.1826 -5.1826 2.1155 2.1155 2.2764 2.2764 2.3637 2.3637 4.5842 4.5842 4.6319 4.6319 4.7808 4.7808 9.4900 9.4900 9.8801 9.8801 10.2141 10.2141 11.0682 11.0682 k = 0.2778 0.4811-0.0000 ( 4387 PWs) bands (ev): -20.5934 -20.5934 -20.5731 -20.5731 -9.3974 -9.3974 -7.3810 -7.3810 -7.2576 -7.2576 -5.5502 -5.5502 -5.4090 -5.4090 -5.2543 -5.2543 -5.1748 -5.1748 2.1058 2.1058 2.2852 2.2852 2.3625 2.3625 4.5717 4.5717 4.6255 4.6255 4.7830 4.7830 9.4885 9.4885 9.9201 9.9201 10.2123 10.2123 11.0146 11.0146 k = 0.2708 0.4691-0.0000 ( 4387 PWs) bands (ev): -20.5953 -20.5953 -20.5723 -20.5723 -9.3982 -9.3982 -7.3813 -7.3813 -7.2539 -7.2539 -5.5485 -5.5485 -5.4122 -5.4122 -5.2459 -5.2459 -5.1665 -5.1665 2.0967 2.0967 2.2930 2.2930 2.3618 2.3618 4.5562 4.5562 4.6174 4.6174 4.7881 4.7881 9.4901 9.4901 9.9552 9.9552 10.2148 10.2148 10.9603 10.9603 k = 0.2639 0.4571-0.0000 ( 4387 PWs) bands (ev): -20.5973 -20.5973 -20.5716 -20.5716 -9.3991 -9.3991 -7.3814 -7.3814 -7.2497 -7.2497 -5.5468 -5.5468 -5.4142 -5.4142 -5.2372 -5.2372 -5.1580 -5.1580 2.0881 2.0881 2.2996 2.2996 2.3620 2.3620 4.5379 4.5379 4.6071 4.6071 4.7967 4.7967 9.4947 9.4947 9.9831 9.9831 10.2233 10.2233 10.9058 10.9058 k = 0.2569 0.4450-0.0000 ( 4379 PWs) bands (ev): -20.5994 -20.5994 -20.5709 -20.5709 -9.4001 -9.4001 -7.3814 -7.3814 -7.2452 -7.2452 -5.5452 -5.5452 -5.4149 -5.4149 -5.2282 -5.2282 -5.1493 -5.1493 2.0802 2.0802 2.3047 2.3047 2.3634 2.3634 4.5169 4.5169 4.5946 4.5946 4.8090 4.8090 9.5018 9.5018 10.0024 10.0024 10.2389 10.2389 10.8515 10.8515 k = 0.2500 0.4330-0.0000 ( 4385 PWs) bands (ev): -20.6015 -20.6015 -20.5703 -20.5703 -9.4013 -9.4013 -7.3811 -7.3811 -7.2403 -7.2403 -5.5437 -5.5437 -5.4143 -5.4143 -5.2189 -5.2189 -5.1404 -5.1404 2.0730 2.0730 2.3081 2.3081 2.3662 2.3662 4.4933 4.4933 4.5798 4.5798 4.8250 4.8250 9.5112 9.5112 10.0136 10.0136 10.2604 10.2604 10.7977 10.7977 k = 0.2431 0.4210-0.0000 ( 4381 PWs) bands (ev): -20.6038 -20.6038 -20.5698 -20.5698 -9.4026 -9.4026 -7.3806 -7.3806 -7.2351 -7.2351 -5.5422 -5.5422 -5.4123 -5.4123 -5.2094 -5.2094 -5.1315 -5.1315 2.0666 2.0666 2.3099 2.3099 2.3704 2.3704 4.4673 4.4673 4.5632 4.5632 4.8446 4.8446 9.5225 9.5225 10.0186 10.0186 10.2852 10.2852 10.7447 10.7447 k = 0.2361 0.4090-0.0000 ( 4385 PWs) bands (ev): -20.6060 -20.6060 -20.5693 -20.5693 -9.4039 -9.4039 -7.3798 -7.3798 -7.2296 -7.2296 -5.5409 -5.5409 -5.4090 -5.4090 -5.1997 -5.1997 -5.1225 -5.1225 2.0611 2.0611 2.3101 2.3101 2.3758 2.3758 4.4388 4.4388 4.5451 4.5451 4.8675 4.8675 9.5354 9.5354 10.0198 10.0198 10.3099 10.3099 10.6928 10.6928 k = 0.2292 0.3969-0.0000 ( 4381 PWs) bands (ev): -20.6084 -20.6084 -20.5689 -20.5689 -9.4054 -9.4054 -7.3786 -7.3786 -7.2238 -7.2238 -5.5394 -5.5394 -5.4044 -5.4044 -5.1899 -5.1899 -5.1136 -5.1136 2.0565 2.0565 2.3093 2.3093 2.3819 2.3819 4.4080 4.4080 4.5258 4.5258 4.8936 4.8936 9.5494 9.5494 10.0190 10.0190 10.3317 10.3317 10.6421 10.6421 k = 0.2222 0.3849-0.0000 ( 4373 PWs) bands (ev): -20.6108 -20.6108 -20.5686 -20.5686 -9.4071 -9.4071 -7.3771 -7.3771 -7.2177 -7.2177 -5.5379 -5.5379 -5.3987 -5.3987 -5.1799 -5.1799 -5.1047 -5.1047 2.0528 2.0528 2.3076 2.3076 2.3886 2.3886 4.3750 4.3750 4.5055 4.5055 4.9228 4.9228 9.5642 9.5642 10.0175 10.0175 10.3477 10.3477 10.5929 10.5929 k = 0.2153 0.3729-0.0000 ( 4371 PWs) bands (ev): -20.6133 -20.6133 -20.5683 -20.5683 -9.4088 -9.4088 -7.3753 -7.3753 -7.2115 -7.2115 -5.5362 -5.5362 -5.3918 -5.3918 -5.1698 -5.1698 -5.0960 -5.0960 2.0502 2.0502 2.3052 2.3052 2.3955 2.3955 4.3399 4.3399 4.4847 4.4847 4.9550 4.9550 9.5794 9.5794 10.0162 10.0162 10.3557 10.3557 10.5453 10.5453 k = 0.2083 0.3608-0.0000 ( 4373 PWs) bands (ev): -20.6158 -20.6158 -20.5681 -20.5681 -9.4106 -9.4106 -7.3730 -7.3730 -7.2050 -7.2050 -5.5342 -5.5342 -5.3841 -5.3841 -5.1597 -5.1597 -5.0874 -5.0874 2.0487 2.0487 2.3023 2.3023 2.4025 2.4025 4.3027 4.3027 4.4634 4.4634 4.9900 4.9900 9.5947 9.5947 10.0153 10.0153 10.3536 10.3536 10.4993 10.4993 k = 0.2014 0.3488-0.0000 ( 4371 PWs) bands (ev): -20.6183 -20.6183 -20.5680 -20.5680 -9.4126 -9.4126 -7.3704 -7.3704 -7.1984 -7.1984 -5.5319 -5.5319 -5.3755 -5.3755 -5.1495 -5.1495 -5.0790 -5.0790 2.0483 2.0483 2.2989 2.2989 2.4095 2.4095 4.2635 4.2635 4.4421 4.4421 5.0279 5.0279 9.6097 9.6097 10.0151 10.0151 10.3407 10.3407 10.4550 10.4550 k = 0.1944 0.3368-0.0000 ( 4373 PWs) bands (ev): -20.6209 -20.6209 -20.5679 -20.5679 -9.4147 -9.4147 -7.3674 -7.3674 -7.1917 -7.1917 -5.5291 -5.5291 -5.3661 -5.3661 -5.1393 -5.1393 -5.0708 -5.0708 2.0491 2.0491 2.2951 2.2951 2.4165 2.4165 4.2225 4.2225 4.4207 4.4207 5.0686 5.0686 9.6240 9.6240 10.0154 10.0154 10.3174 10.3174 10.4124 10.4124 k = 0.1875 0.3248-0.0000 ( 4369 PWs) bands (ev): -20.6235 -20.6235 -20.5679 -20.5679 -9.4168 -9.4168 -7.3639 -7.3639 -7.1848 -7.1848 -5.5260 -5.5260 -5.3561 -5.3561 -5.1292 -5.1292 -5.0629 -5.0629 2.0511 2.0511 2.2907 2.2907 2.4234 2.4234 4.1798 4.1798 4.3997 4.3997 5.1119 5.1119 9.6374 9.6374 10.0158 10.0158 10.2857 10.2857 10.3715 10.3715 k = 0.1806 0.3127-0.0000 ( 4373 PWs) bands (ev): -20.6261 -20.6261 -20.5680 -20.5680 -9.4191 -9.4191 -7.3601 -7.3601 -7.1779 -7.1779 -5.5225 -5.5225 -5.3455 -5.3455 -5.1192 -5.1192 -5.0552 -5.0552 2.0544 2.0544 2.2857 2.2857 2.4301 2.4301 4.1355 4.1355 4.3791 4.3791 5.1578 5.1578 9.6497 9.6497 10.0155 10.0155 10.2481 10.2481 10.3324 10.3324 k = 0.1736 0.3007-0.0000 ( 4377 PWs) bands (ev): -20.6287 -20.6287 -20.5681 -20.5681 -9.4215 -9.4215 -7.3559 -7.3559 -7.1710 -7.1710 -5.5185 -5.5185 -5.3344 -5.3344 -5.1093 -5.1093 -5.0479 -5.0479 2.0590 2.0590 2.2802 2.2802 2.4367 2.4367 4.0896 4.0896 4.3592 4.3592 5.2063 5.2063 9.6606 9.6606 10.0131 10.0131 10.2072 10.2072 10.2951 10.2951 k = 0.1667 0.2887-0.0000 ( 4375 PWs) bands (ev): -20.6313 -20.6313 -20.5683 -20.5683 -9.4239 -9.4239 -7.3514 -7.3514 -7.1641 -7.1641 -5.5140 -5.5140 -5.3229 -5.3229 -5.0996 -5.0996 -5.0408 -5.0408 2.0650 2.0650 2.2740 2.2740 2.4432 2.4432 4.0424 4.0424 4.3402 4.3402 5.2573 5.2573 9.6700 9.6700 10.0069 10.0069 10.1658 10.1658 10.2597 10.2597 k = 0.1597 0.2766-0.0000 ( 4355 PWs) bands (ev): -20.6339 -20.6339 -20.5685 -20.5685 -9.4264 -9.4264 -7.3465 -7.3465 -7.1572 -7.1572 -5.5092 -5.5092 -5.3110 -5.3110 -5.0901 -5.0901 -5.0339 -5.0339 2.0723 2.0723 2.2672 2.2672 2.4495 2.4495 3.9939 3.9939 4.3222 4.3222 5.3106 5.3106 9.6778 9.6778 9.9940 9.9940 10.1265 10.1265 10.2262 10.2262 k = 0.1528 0.2646-0.0000 ( 4351 PWs) bands (ev): -20.6365 -20.6365 -20.5687 -20.5687 -9.4290 -9.4290 -7.3413 -7.3413 -7.1504 -7.1504 -5.5040 -5.5040 -5.2987 -5.2987 -5.0809 -5.0809 -5.0274 -5.0274 2.0809 2.0809 2.2597 2.2597 2.4556 2.4556 3.9443 3.9443 4.3053 4.3053 5.3661 5.3661 9.6838 9.6838 9.9717 9.9717 10.0916 10.0916 10.1946 10.1946 k = 0.1458 0.2526-0.0000 ( 4351 PWs) bands (ev): -20.6390 -20.6390 -20.5690 -20.5690 -9.4316 -9.4316 -7.3358 -7.3358 -7.1436 -7.1436 -5.4984 -5.4984 -5.2862 -5.2862 -5.0720 -5.0720 -5.0212 -5.0212 2.0907 2.0907 2.2516 2.2516 2.4615 2.4615 3.8937 3.8937 4.2898 4.2898 5.4237 5.4237 9.6878 9.6878 9.9398 9.9398 10.0612 10.0612 10.1646 10.1646 k = 0.1389 0.2406-0.0000 ( 4359 PWs) bands (ev): -20.6415 -20.6415 -20.5693 -20.5693 -9.4343 -9.4343 -7.3301 -7.3301 -7.1371 -7.1371 -5.4926 -5.4926 -5.2735 -5.2735 -5.0636 -5.0636 -5.0153 -5.0153 2.1018 2.1018 2.2429 2.2429 2.4673 2.4673 3.8423 3.8423 4.2756 4.2756 5.4833 5.4833 9.6899 9.6899 9.9007 9.9007 10.0326 10.0326 10.1359 10.1359 k = 0.1319 0.2285-0.0000 ( 4369 PWs) bands (ev): -20.6440 -20.6440 -20.5697 -20.5697 -9.4370 -9.4370 -7.3241 -7.3241 -7.1307 -7.1307 -5.4864 -5.4864 -5.2607 -5.2607 -5.0556 -5.0556 -5.0096 -5.0096 2.1138 2.1138 2.2339 2.2339 2.4729 2.4729 3.7901 3.7901 4.2630 4.2630 5.5445 5.5445 9.6898 9.6898 9.8577 9.8577 10.0030 10.0030 10.1080 10.1080 k = 0.1250 0.2165-0.0000 ( 4371 PWs) bands (ev): -20.6464 -20.6464 -20.5700 -20.5700 -9.4397 -9.4397 -7.3180 -7.3180 -7.1245 -7.1245 -5.4801 -5.4801 -5.2477 -5.2477 -5.0481 -5.0481 -5.0041 -5.0041 2.1264 2.1264 2.2251 2.2251 2.4782 2.4782 3.7374 3.7374 4.2519 4.2519 5.6074 5.6074 9.6873 9.6873 9.8131 9.8131 9.9712 9.9712 10.0803 10.0803 k = 0.1181 0.2045-0.0000 ( 4371 PWs) bands (ev): -20.6487 -20.6487 -20.5704 -20.5704 -9.4424 -9.4424 -7.3118 -7.3118 -7.1185 -7.1185 -5.4737 -5.4737 -5.2347 -5.2347 -5.0412 -5.0412 -4.9989 -4.9989 2.1386 2.1386 2.2174 2.2174 2.4834 2.4834 3.6844 3.6844 4.2424 4.2424 5.6716 5.6716 9.6821 9.6821 9.7687 9.7687 9.9369 9.9369 10.0526 10.0526 k = 0.1111 0.1925-0.0000 ( 4369 PWs) bands (ev): -20.6509 -20.6509 -20.5708 -20.5708 -9.4450 -9.4450 -7.3055 -7.3055 -7.1128 -7.1128 -5.4671 -5.4671 -5.2217 -5.2217 -5.0350 -5.0350 -4.9938 -4.9938 2.1482 2.1482 2.2132 2.2132 2.4883 2.4883 3.6311 3.6311 4.2344 4.2344 5.7368 5.7368 9.6732 9.6732 9.7264 9.7264 9.9006 9.9006 10.0248 10.0248 k = 0.1042 0.1804-0.0000 ( 4361 PWs) bands (ev): -20.6531 -20.6531 -20.5712 -20.5712 -9.4476 -9.4476 -7.2992 -7.2992 -7.1073 -7.1073 -5.4605 -5.4605 -5.2087 -5.2087 -5.0295 -5.0295 -4.9889 -4.9889 2.1517 2.1517 2.2160 2.2160 2.4930 2.4930 3.5777 3.5777 4.2280 4.2280 5.8028 5.8028 9.6561 9.6561 9.6912 9.6912 9.8630 9.8630 9.9968 9.9968 k = 0.0972 0.1684-0.0000 ( 4359 PWs) bands (ev): -20.6552 -20.6552 -20.5716 -20.5716 -9.4502 -9.4502 -7.2929 -7.2929 -7.1022 -7.1022 -5.4540 -5.4540 -5.1959 -5.1959 -5.0248 -5.0248 -4.9841 -4.9841 2.1478 2.1478 2.2273 2.2273 2.4975 2.4975 3.5245 3.5245 4.2230 4.2230 5.8691 5.8691 9.6243 9.6243 9.6702 9.6702 9.8248 9.8248 9.9683 9.9683 k = 0.0903 0.1564-0.0000 ( 4359 PWs) bands (ev): -20.6571 -20.6571 -20.5720 -20.5720 -9.4526 -9.4526 -7.2868 -7.2868 -7.0974 -7.0974 -5.4475 -5.4475 -5.1832 -5.1832 -5.0208 -5.0208 -4.9795 -4.9795 2.1391 2.1391 2.2443 2.2443 2.5017 2.5017 3.4716 3.4716 4.2194 4.2194 5.9353 5.9353 9.5862 9.5862 9.6556 9.6556 9.7869 9.7869 9.9392 9.9392 k = 0.0833 0.1443-0.0000 ( 4359 PWs) bands (ev): -20.6590 -20.6590 -20.5724 -20.5724 -9.4550 -9.4550 -7.2808 -7.2808 -7.0929 -7.0929 -5.4413 -5.4413 -5.1708 -5.1708 -5.0177 -5.0177 -4.9750 -4.9750 2.1282 2.1282 2.2646 2.2646 2.5057 2.5057 3.4193 3.4193 4.2170 4.2170 6.0011 6.0011 9.5479 9.5479 9.6419 9.6419 9.7500 9.7500 9.9095 9.9095 k = 0.0764 0.1323-0.0000 ( 4363 PWs) bands (ev): -20.6607 -20.6607 -20.5728 -20.5728 -9.4572 -9.4572 -7.2750 -7.2750 -7.0888 -7.0888 -5.4352 -5.4352 -5.1587 -5.1587 -5.0153 -5.0153 -4.9708 -4.9708 2.1164 2.1164 2.2871 2.2871 2.5095 2.5095 3.3677 3.3677 4.2158 4.2158 6.0658 6.0658 9.5111 9.5111 9.6281 9.6281 9.7148 9.7148 9.8793 9.8793 k = 0.0694 0.1203-0.0000 ( 4359 PWs) bands (ev): -20.6623 -20.6623 -20.5732 -20.5732 -9.4593 -9.4593 -7.2694 -7.2694 -7.0850 -7.0850 -5.4294 -5.4294 -5.1469 -5.1469 -5.0137 -5.0137 -4.9667 -4.9667 2.1043 2.1043 2.3110 2.3110 2.5132 2.5132 3.3170 3.3170 4.2154 4.2154 6.1288 6.1288 9.4764 9.4764 9.6141 9.6141 9.6820 9.6820 9.8489 9.8489 k = 0.0625 0.1083-0.0000 ( 4357 PWs) bands (ev): -20.6638 -20.6638 -20.5735 -20.5735 -9.4613 -9.4613 -7.2642 -7.2642 -7.0816 -7.0816 -5.4240 -5.4240 -5.1356 -5.1356 -5.0127 -5.0127 -4.9630 -4.9630 2.0925 2.0925 2.3357 2.3357 2.5168 2.5168 3.2677 3.2677 4.2159 4.2159 6.1896 6.1896 9.4441 9.4441 9.6000 9.6000 9.6521 9.6521 9.8188 9.8188 k = 0.0556 0.0962-0.0000 ( 4353 PWs) bands (ev): -20.6651 -20.6651 -20.5738 -20.5738 -9.4631 -9.4631 -7.2594 -7.2594 -7.0785 -7.0785 -5.4190 -5.4190 -5.1247 -5.1247 -5.0125 -5.0125 -4.9596 -4.9596 2.0811 2.0811 2.3610 2.3610 2.5204 2.5204 3.2200 3.2200 4.2169 4.2169 6.2473 6.2473 9.4145 9.4145 9.5858 9.5858 9.6259 9.6259 9.7897 9.7897 k = 0.0486 0.0842-0.0000 ( 4353 PWs) bands (ev): -20.6663 -20.6663 -20.5741 -20.5741 -9.4647 -9.4647 -7.2550 -7.2550 -7.0758 -7.0758 -5.4144 -5.4144 -5.1145 -5.1145 -5.0129 -5.0129 -4.9565 -4.9565 2.0706 2.0706 2.3860 2.3860 2.5243 2.5243 3.1743 3.1743 4.2183 4.2183 6.3011 6.3011 9.3878 9.3878 9.5715 9.5715 9.6041 9.6041 9.7619 9.7619 k = 0.0417 0.0722-0.0000 ( 4345 PWs) bands (ev): -20.6673 -20.6673 -20.5744 -20.5744 -9.4662 -9.4662 -7.2511 -7.2511 -7.0735 -7.0735 -5.4104 -5.4104 -5.1049 -5.1049 -5.0138 -5.0138 -4.9537 -4.9537 2.0610 2.0610 2.4102 2.4102 2.5286 2.5286 3.1312 3.1312 4.2199 4.2199 6.3503 6.3503 9.3643 9.3643 9.5571 9.5571 9.5871 9.5871 9.7359 9.7359 k = 0.0347 0.0601-0.0000 ( 4337 PWs) bands (ev): -20.6682 -20.6682 -20.5746 -20.5746 -9.4674 -9.4674 -7.2477 -7.2477 -7.0716 -7.0716 -5.4069 -5.4069 -5.0962 -5.0962 -5.0152 -5.0152 -4.9514 -4.9514 2.0526 2.0526 2.4325 2.4325 2.5337 2.5337 3.0913 3.0913 4.2216 4.2216 6.3939 6.3939 9.3442 9.3442 9.5434 9.5434 9.5748 9.5748 9.7118 9.7118 k = 0.0278 0.0481-0.0000 ( 4333 PWs) bands (ev): -20.6690 -20.6690 -20.5748 -20.5748 -9.4684 -9.4684 -7.2448 -7.2448 -7.0700 -7.0700 -5.4039 -5.4039 -5.0884 -5.0884 -5.0169 -5.0169 -4.9495 -4.9495 2.0455 2.0455 2.4516 2.4516 2.5399 2.5399 3.0557 3.0557 4.2232 4.2232 6.4311 6.4311 9.3275 9.3275 9.5316 9.5316 9.5665 9.5665 9.6891 9.6891 k = 0.0208 0.0361-0.0000 ( 4323 PWs) bands (ev): -20.6695 -20.6695 -20.5749 -20.5749 -9.4692 -9.4692 -7.2426 -7.2426 -7.0687 -7.0687 -5.4016 -5.4016 -5.0817 -5.0817 -5.0188 -5.0188 -4.9480 -4.9480 2.0398 2.0398 2.4665 2.4665 2.5473 2.5473 3.0254 3.0254 4.2246 4.2246 6.4610 6.4610 9.3144 9.3144 9.5223 9.5223 9.5616 9.5616 9.6674 9.6674 k = 0.0139 0.0241-0.0000 ( 4327 PWs) bands (ev): -20.6700 -20.6700 -20.5751 -20.5751 -9.4698 -9.4698 -7.2409 -7.2409 -7.0679 -7.0679 -5.3999 -5.3999 -5.0766 -5.0766 -5.0205 -5.0205 -4.9469 -4.9469 2.0357 2.0357 2.4765 2.4765 2.5550 2.5550 3.0020 3.0020 4.2257 4.2257 6.4829 6.4829 9.3050 9.3050 9.5158 9.5158 9.5597 9.5597 9.6475 9.6475 k = 0.0069 0.0120-0.0000 ( 4331 PWs) bands (ev): -20.6702 -20.6702 -20.5751 -20.5751 -9.4701 -9.4701 -7.2400 -7.2400 -7.0673 -7.0673 -5.3989 -5.3989 -5.0732 -5.0732 -5.0218 -5.0218 -4.9462 -4.9462 2.0332 2.0332 2.4821 2.4821 2.5609 2.5609 2.9870 2.9870 4.2264 4.2264 6.4963 6.4963 9.2993 9.2993 9.5121 9.5121 9.5600 9.5600 9.6324 9.6324 k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -20.6703 -20.6703 -20.5751 -20.5751 -9.4703 -9.4703 -7.2396 -7.2396 -7.0672 -7.0672 -5.3986 -5.3986 -5.0721 -5.0721 -5.0223 -5.0223 -4.9460 -4.9460 2.0324 2.0324 2.4839 2.4839 2.5631 2.5631 2.9818 2.9818 4.2266 4.2266 6.5009 6.5009 9.2974 9.2974 9.5108 9.5108 9.5606 9.5606 9.6266 9.6266 k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -20.6703 -20.6703 -20.5751 -20.5751 -9.4703 -9.4703 -7.2396 -7.2396 -7.0672 -7.0672 -5.3986 -5.3986 -5.0721 -5.0721 -5.0223 -5.0223 -4.9460 -4.9460 2.0324 2.0324 2.4839 2.4839 2.5631 2.5631 2.9818 2.9818 4.2266 4.2266 6.5009 6.5009 9.2974 9.2974 9.5108 9.5108 9.5606 9.5606 9.6266 9.6266 k = 0.0000 0.0000 0.0139 ( 4319 PWs) bands (ev): -20.6702 -20.6702 -20.5752 -20.5752 -9.4702 -9.4702 -7.2401 -7.2401 -7.0668 -7.0668 -5.3989 -5.3989 -5.0720 -5.0720 -5.0219 -5.0219 -4.9460 -4.9460 2.0298 2.0298 2.4837 2.4837 2.5630 2.5630 2.9859 2.9859 4.2261 4.2261 6.5010 6.5010 9.2970 9.2970 9.5083 9.5083 9.5597 9.5597 9.6286 9.6286 k = 0.0000 0.0000 0.0279 ( 4325 PWs) bands (ev): -20.6701 -20.6701 -20.5753 -20.5753 -9.4700 -9.4700 -7.2416 -7.2416 -7.0656 -7.0656 -5.3999 -5.3999 -5.0720 -5.0720 -5.0206 -5.0206 -4.9460 -4.9460 2.0221 2.0221 2.4831 2.4831 2.5627 2.5627 2.9980 2.9980 4.2244 4.2244 6.5014 6.5014 9.2955 9.2955 9.5009 9.5009 9.5566 9.5566 9.6345 9.6345 k = 0.0000 0.0000 0.0418 ( 4313 PWs) bands (ev): -20.6699 -20.6699 -20.5755 -20.5755 -9.4696 -9.4696 -7.2441 -7.2441 -7.0636 -7.0636 -5.4015 -5.4015 -5.0720 -5.0720 -5.0186 -5.0186 -4.9461 -4.9461 2.0100 2.0100 2.4821 2.4821 2.5623 2.5623 3.0176 3.0176 4.2217 4.2217 6.5020 6.5020 9.2932 9.2932 9.4889 9.4889 9.5504 9.5504 9.6446 9.6446 k = 0.0000 0.0000 0.0557 ( 4313 PWs) bands (ev): -20.6696 -20.6696 -20.5758 -20.5758 -9.4691 -9.4691 -7.2473 -7.2473 -7.0611 -7.0611 -5.4037 -5.4037 -5.0719 -5.0719 -5.0159 -5.0159 -4.9461 -4.9461 1.9939 1.9939 2.4808 2.4808 2.5617 2.5617 3.0439 3.0439 4.2177 4.2177 6.5029 6.5029 9.2899 9.2899 9.4728 9.4728 9.5398 9.5398 9.6589 9.6589 k = 0.0000 0.0000 0.0696 ( 4325 PWs) bands (ev): -20.6692 -20.6692 -20.5762 -20.5762 -9.4685 -9.4685 -7.2512 -7.2512 -7.0580 -7.0580 -5.4064 -5.4064 -5.0718 -5.0718 -5.0125 -5.0125 -4.9462 -4.9462 1.9746 1.9746 2.4794 2.4794 2.5610 2.5610 3.0759 3.0759 4.2126 4.2126 6.5039 6.5039 9.2857 9.2857 9.4534 9.4534 9.5246 9.5246 9.6775 9.6775 k = 0.0000 0.0000 0.0836 ( 4361 PWs) bands (ev): -20.6688 -20.6688 -20.5767 -20.5767 -9.4678 -9.4678 -7.2557 -7.2557 -7.0546 -7.0546 -5.4096 -5.4096 -5.0717 -5.0717 -5.0086 -5.0086 -4.9462 -4.9462 1.9530 1.9530 2.4779 2.4779 2.5602 2.5602 3.1128 3.1128 4.2061 4.2061 6.5052 6.5052 9.2807 9.2807 9.4316 9.4316 9.5054 9.5054 9.7002 9.7002 k = 0.0000 0.0000 0.0975 ( 4367 PWs) bands (ev): -20.6683 -20.6683 -20.5772 -20.5772 -9.4670 -9.4670 -7.2606 -7.2606 -7.0508 -7.0508 -5.4130 -5.4130 -5.0716 -5.0716 -5.0043 -5.0043 -4.9463 -4.9463 1.9298 1.9298 2.4764 2.4764 2.5592 2.5592 3.1537 3.1537 4.1984 4.1984 6.5067 6.5067 9.2749 9.2749 9.4081 9.4081 9.4834 9.4834 9.7268 9.7268 k = 0.0000 0.0000 0.1114 ( 4367 PWs) bands (ev): -20.6677 -20.6677 -20.5778 -20.5778 -9.4661 -9.4661 -7.2658 -7.2658 -7.0469 -7.0469 -5.4168 -5.4168 -5.0715 -5.0715 -4.9996 -4.9996 -4.9464 -4.9464 1.9057 1.9057 2.4748 2.4748 2.5581 2.5581 3.1978 3.1978 4.1892 4.1892 6.5083 6.5083 9.2682 9.2682 9.3837 9.3837 9.4597 9.4597 9.7571 9.7571 k = 0.0000 0.0000 0.1253 ( 4367 PWs) bands (ev): -20.6671 -20.6671 -20.5784 -20.5784 -9.4651 -9.4651 -7.2712 -7.2712 -7.0429 -7.0429 -5.4206 -5.4206 -5.0714 -5.0714 -4.9947 -4.9947 -4.9465 -4.9465 1.8813 1.8813 2.4733 2.4733 2.5570 2.5570 3.2443 3.2443 4.1785 4.1785 6.5101 6.5101 9.2607 9.2607 9.3592 9.3592 9.4352 9.4352 9.7908 9.7908 k = 0.0000 0.0000 0.1393 ( 4361 PWs) bands (ev): -20.6665 -20.6665 -20.5791 -20.5791 -9.4641 -9.4641 -7.2766 -7.2766 -7.0389 -7.0389 -5.4246 -5.4246 -5.0712 -5.0712 -4.9896 -4.9896 -4.9466 -4.9466 1.8571 1.8571 2.4719 2.4719 2.5558 2.5558 3.2926 3.2926 4.1663 4.1663 6.5121 6.5121 9.2525 9.2525 9.3349 9.3349 9.4107 9.4107 9.8275 9.8275 k = 0.0000 0.0000 0.1532 ( 4349 PWs) bands (ev): -20.6658 -20.6658 -20.5798 -20.5798 -9.4631 -9.4631 -7.2819 -7.2819 -7.0350 -7.0350 -5.4285 -5.4285 -5.0711 -5.0711 -4.9846 -4.9846 -4.9467 -4.9467 1.8337 1.8337 2.4705 2.4705 2.5546 2.5546 3.3422 3.3422 4.1523 4.1523 6.5141 6.5141 9.2435 9.2435 9.3114 9.3114 9.3868 9.3868 9.8669 9.8669 k = 0.0000 0.0000 0.1671 ( 4356 PWs) bands (ev): -20.6651 -20.6651 -20.5805 -20.5805 -9.4621 -9.4621 -7.2871 -7.2871 -7.0313 -7.0313 -5.4324 -5.4324 -5.0710 -5.0710 -4.9796 -4.9796 -4.9468 -4.9468 1.8112 1.8112 2.4691 2.4691 2.5534 2.5534 3.3925 3.3925 4.1365 4.1365 6.5161 6.5161 9.2339 9.2339 9.2890 9.2890 9.3640 9.3640 9.9083 9.9083 k = 0.0000 0.0000 0.1810 ( 4344 PWs) bands (ev): -20.6645 -20.6645 -20.5812 -20.5812 -9.4610 -9.4610 -7.2920 -7.2920 -7.0278 -7.0278 -5.4361 -5.4361 -5.0708 -5.0708 -4.9748 -4.9748 -4.9469 -4.9469 1.7902 1.7902 2.4679 2.4679 2.5522 2.5522 3.4431 3.4431 4.1188 4.1188 6.5182 6.5182 9.2237 9.2237 9.2680 9.2680 9.3426 9.3426 9.9513 9.9513 k = 0.0000 0.0000 0.1950 ( 4344 PWs) bands (ev): -20.6638 -20.6638 -20.5819 -20.5819 -9.4601 -9.4601 -7.2967 -7.2967 -7.0245 -7.0245 -5.4396 -5.4396 -5.0707 -5.0707 -4.9703 -4.9703 -4.9470 -4.9470 1.7708 1.7708 2.4667 2.4667 2.5511 2.5511 3.4936 3.4936 4.0991 4.0991 6.5203 6.5203 9.2132 9.2132 9.2487 9.2487 9.3229 9.3229 9.9950 9.9950 k = 0.0000 0.0000 0.2089 ( 4350 PWs) bands (ev): -20.6632 -20.6632 -20.5825 -20.5825 -9.4592 -9.4592 -7.3009 -7.3009 -7.0216 -7.0216 -5.4428 -5.4428 -5.0706 -5.0706 -4.9661 -4.9661 -4.9471 -4.9471 1.7532 1.7532 2.4656 2.4656 2.5501 2.5501 3.5437 3.5437 4.0774 4.0774 6.5222 6.5222 9.2026 9.2026 9.2313 9.2313 9.3052 9.3052 10.0386 10.0386 k = 0.0000 0.0000 0.2228 ( 4344 PWs) bands (ev): -20.6626 -20.6626 -20.5831 -20.5831 -9.4583 -9.4583 -7.3047 -7.3047 -7.0189 -7.0189 -5.4456 -5.4456 -5.0705 -5.0705 -4.9624 -4.9624 -4.9472 -4.9472 1.7376 1.7376 2.4647 2.4647 2.5491 2.5491 3.5929 3.5929 4.0535 4.0535 6.5241 6.5241 9.1921 9.1921 9.2159 9.2159 9.2895 9.2895 10.0809 10.0809 k = 0.0000 0.0000 0.2367 ( 4338 PWs) bands (ev): -20.6621 -20.6621 -20.5836 -20.5836 -9.4576 -9.4576 -7.3080 -7.3080 -7.0167 -7.0167 -5.4481 -5.4481 -5.0704 -5.0704 -4.9591 -4.9591 -4.9472 -4.9472 1.7242 1.7242 2.4638 2.4638 2.5483 2.5483 3.6410 3.6410 4.0274 4.0274 6.5258 6.5258 9.1823 9.1823 9.2027 9.2027 9.2760 9.2760 10.1207 10.1207 k = 0.0000 0.0000 0.2507 ( 4356 PWs) bands (ev): -20.6616 -20.6616 -20.5841 -20.5841 -9.4570 -9.4570 -7.3107 -7.3107 -7.0148 -7.0148 -5.4502 -5.4502 -5.0703 -5.0703 -4.9564 -4.9564 -4.9473 -4.9473 1.7131 1.7131 2.4631 2.4631 2.5475 2.5475 3.6877 3.6877 3.9991 3.9991 6.5273 6.5273 9.1736 9.1736 9.1918 9.1918 9.2649 9.2649 10.1565 10.1565 k = 0.0000 0.0000 0.2646 ( 4356 PWs) bands (ev): -20.6613 -20.6613 -20.5845 -20.5845 -9.4565 -9.4565 -7.3129 -7.3129 -7.0133 -7.0133 -5.4519 -5.4519 -5.0702 -5.0702 -4.9542 -4.9542 -4.9473 -4.9473 1.7044 1.7044 2.4626 2.4626 2.5470 2.5470 3.7327 3.7327 3.9688 3.9688 6.5285 6.5285 9.1662 9.1662 9.1832 9.1832 9.2561 9.2561 10.1867 10.1867 k = 0.0000 0.0000 0.2785 ( 4356 PWs) bands (ev): -20.6610 -20.6610 -20.5847 -20.5847 -9.4561 -9.4561 -7.3145 -7.3145 -7.0123 -7.0123 -5.4531 -5.4531 -5.0702 -5.0702 -4.9526 -4.9526 -4.9474 -4.9474 1.6981 1.6981 2.4622 2.4622 2.5466 2.5466 3.7754 3.7754 3.9367 3.9367 6.5294 6.5294 9.1607 9.1607 9.1771 9.1771 9.2498 9.2498 10.2098 10.2098 k = 0.0000 0.0000 0.2924 ( 4350 PWs) bands (ev): -20.6609 -20.6609 -20.5849 -20.5849 -9.4559 -9.4559 -7.3154 -7.3154 -7.0116 -7.0116 -5.4538 -5.4538 -5.0702 -5.0702 -4.9516 -4.9516 -4.9474 -4.9474 1.6943 1.6943 2.4620 2.4620 2.5463 2.5463 3.8144 3.8144 3.9041 3.9041 6.5299 6.5299 9.1572 9.1572 9.1733 9.1733 9.2460 9.2460 10.2243 10.2243 k = 0.0000 0.0000 0.3064 ( 4350 PWs) bands (ev): -20.6608 -20.6608 -20.5850 -20.5850 -9.4558 -9.4558 -7.3158 -7.3158 -7.0114 -7.0114 -5.4540 -5.4540 -5.0701 -5.0701 -4.9513 -4.9513 -4.9474 -4.9474 1.6930 1.6930 2.4619 2.4619 2.5462 2.5462 3.8377 3.8377 3.8829 3.8829 6.5301 6.5301 9.1560 9.1560 9.1721 9.1721 9.2447 9.2447 10.2293 10.2293 k = 0.0000 0.0000 0.3064 ( 4350 PWs) bands (ev): -20.6608 -20.6608 -20.5850 -20.5850 -9.4558 -9.4558 -7.3158 -7.3158 -7.0114 -7.0114 -5.4540 -5.4540 -5.0701 -5.0701 -4.9513 -4.9513 -4.9474 -4.9474 1.6930 1.6930 2.4619 2.4619 2.5462 2.5462 3.8377 3.8377 3.8829 3.8829 6.5301 6.5301 9.1560 9.1560 9.1721 9.1721 9.2447 9.2447 10.2293 10.2293 k = 0.0122 0.0070 0.3064 ( 4350 PWs) bands (ev): -20.6607 -20.6607 -20.5849 -20.5849 -9.4558 -9.4558 -7.3158 -7.3158 -7.0118 -7.0118 -5.4541 -5.4541 -5.0705 -5.0705 -4.9518 -4.9518 -4.9480 -4.9480 1.6947 1.6947 2.4614 2.4614 2.5456 2.5456 3.8395 3.8395 3.8829 3.8829 6.5244 6.5244 9.1561 9.1561 9.1772 9.1772 9.2500 9.2500 10.2256 10.2256 k = 0.0244 0.0141 0.3064 ( 4344 PWs) bands (ev): -20.6605 -20.6605 -20.5848 -20.5848 -9.4555 -9.4555 -7.3159 -7.3159 -7.0129 -7.0129 -5.4542 -5.4542 -5.0717 -5.0717 -4.9534 -4.9534 -4.9494 -4.9494 1.6996 1.6996 2.4598 2.4598 2.5438 2.5438 3.8449 3.8449 3.8830 3.8830 6.5075 6.5075 9.1562 9.1562 9.1910 9.1910 9.2671 9.2671 10.2108 10.2108 k = 0.0366 0.0211 0.3064 ( 4346 PWs) bands (ev): -20.6601 -20.6601 -20.5847 -20.5847 -9.4552 -9.4552 -7.3161 -7.3161 -7.0148 -7.0148 -5.4545 -5.4545 -5.0736 -5.0736 -4.9568 -4.9568 -4.9511 -4.9511 1.7078 1.7078 2.4571 2.4571 2.5409 2.5409 3.8530 3.8530 3.8838 3.8838 6.4800 6.4800 9.1563 9.1563 9.2098 9.2098 9.2991 9.2991 10.1820 10.1820 k = 0.0488 0.0282 0.3064 ( 4346 PWs) bands (ev): -20.6596 -20.6596 -20.5845 -20.5845 -9.4547 -9.4547 -7.3163 -7.3163 -7.0174 -7.0174 -5.4549 -5.4549 -5.0763 -5.0763 -4.9619 -4.9619 -4.9529 -4.9529 1.7192 1.7192 2.4532 2.4532 2.5372 2.5372 3.8617 3.8617 3.8875 3.8875 6.4430 6.4430 9.1562 9.1562 9.2309 9.2309 9.3473 9.3473 10.1423 10.1423 k = 0.0610 0.0352 0.3064 ( 4334 PWs) bands (ev): -20.6589 -20.6589 -20.5842 -20.5842 -9.4541 -9.4541 -7.3166 -7.3166 -7.0207 -7.0207 -5.4553 -5.4553 -5.0797 -5.0797 -4.9687 -4.9687 -4.9550 -4.9550 1.7336 1.7336 2.4480 2.4480 2.5329 2.5329 3.8668 3.8668 3.8981 3.8981 6.3978 6.3978 9.1558 9.1558 9.2540 9.2540 9.4106 9.4106 10.0955 10.0955 k = 0.0732 0.0422 0.3064 ( 4334 PWs) bands (ev): -20.6580 -20.6580 -20.5839 -20.5839 -9.4534 -9.4534 -7.3170 -7.3170 -7.0248 -7.0248 -5.4559 -5.4559 -5.0839 -5.0839 -4.9769 -4.9769 -4.9575 -4.9575 1.7507 1.7507 2.4414 2.4414 2.5283 2.5283 3.8679 3.8679 3.9157 3.9157 6.3455 6.3455 9.1551 9.1551 9.2799 9.2799 9.4861 9.4861 10.0452 10.0452 k = 0.0854 0.0493 0.3064 ( 4334 PWs) bands (ev): -20.6571 -20.6571 -20.5836 -20.5836 -9.4525 -9.4525 -7.3175 -7.3175 -7.0295 -7.0295 -5.4566 -5.4566 -5.0888 -5.0888 -4.9863 -4.9863 -4.9603 -4.9603 1.7705 1.7705 2.4332 2.4332 2.5236 2.5236 3.8674 3.8674 3.9380 3.9380 6.2875 6.2875 9.1539 9.1539 9.3090 9.3090 9.5709 9.5709 9.9950 9.9950 k = 0.0976 0.0563 0.3064 ( 4330 PWs) bands (ev): -20.6559 -20.6559 -20.5831 -20.5831 -9.4515 -9.4515 -7.3180 -7.3180 -7.0350 -7.0350 -5.4574 -5.4574 -5.0945 -5.0945 -4.9968 -4.9968 -4.9634 -4.9634 1.7927 1.7927 2.4236 2.4236 2.5190 2.5190 3.8664 3.8664 3.9636 3.9636 6.2251 6.2251 9.1521 9.1521 9.3415 9.3415 9.6597 9.6597 9.9498 9.9498 k = 0.1098 0.0634 0.3064 ( 4344 PWs) bands (ev): -20.6547 -20.6547 -20.5827 -20.5827 -9.4504 -9.4504 -7.3186 -7.3186 -7.0410 -7.0410 -5.4583 -5.4583 -5.1009 -5.1009 -5.0082 -5.0082 -4.9670 -4.9670 1.8169 1.8169 2.4126 2.4126 2.5147 2.5147 3.8655 3.8655 3.9916 3.9916 6.1594 6.1594 9.1497 9.1497 9.3774 9.3774 9.7373 9.7373 9.9248 9.9248 k = 0.1220 0.0704 0.3064 ( 4352 PWs) bands (ev): -20.6533 -20.6533 -20.5822 -20.5822 -9.4492 -9.4492 -7.3193 -7.3193 -7.0477 -7.0477 -5.4593 -5.4593 -5.1082 -5.1082 -5.0203 -5.0203 -4.9708 -4.9708 1.8428 1.8428 2.4003 2.4003 2.5107 2.5107 3.8650 3.8650 4.0217 4.0217 6.0913 6.0913 9.1467 9.1467 9.4165 9.4165 9.7626 9.7626 9.9599 9.9599 k = 0.1341 0.0774 0.3064 ( 4352 PWs) bands (ev): -20.6518 -20.6518 -20.5817 -20.5817 -9.4479 -9.4479 -7.3201 -7.3201 -7.0549 -7.0549 -5.4605 -5.4605 -5.1163 -5.1163 -5.0329 -5.0329 -4.9750 -4.9750 1.8701 1.8701 2.3870 2.3870 2.5069 2.5069 3.8653 3.8653 4.0534 4.0534 6.0218 6.0218 9.1432 9.1432 9.4587 9.4587 9.7379 9.7379 10.0504 10.0504 k = 0.1463 0.0845 0.3064 ( 4352 PWs) bands (ev): -20.6502 -20.6502 -20.5811 -20.5811 -9.4465 -9.4465 -7.3209 -7.3209 -7.0627 -7.0627 -5.4618 -5.4618 -5.1254 -5.1254 -5.0456 -5.0456 -4.9794 -4.9794 1.8983 1.8983 2.3728 2.3728 2.5034 2.5034 3.8667 3.8667 4.0863 4.0863 5.9514 5.9514 9.1393 9.1393 9.5034 9.5034 9.6996 9.6996 10.1466 10.1466 k = 0.1585 0.0915 0.3064 ( 4344 PWs) bands (ev): -20.6485 -20.6485 -20.5805 -20.5805 -9.4450 -9.4450 -7.3218 -7.3218 -7.0710 -7.0710 -5.4633 -5.4633 -5.1356 -5.1356 -5.0583 -5.0583 -4.9842 -4.9842 1.9271 1.9271 2.3581 2.3581 2.5000 2.5000 3.8693 3.8693 4.1199 4.1199 5.8810 5.8810 9.1353 9.1353 9.5500 9.5500 9.6594 9.6594 10.1808 10.1808 k = 0.1707 0.0986 0.3064 ( 4348 PWs) bands (ev): -20.6466 -20.6466 -20.5799 -20.5799 -9.4434 -9.4434 -7.3227 -7.3227 -7.0798 -7.0798 -5.4649 -5.4649 -5.1469 -5.1469 -5.0706 -5.0706 -4.9891 -4.9891 1.9559 1.9559 2.3429 2.3429 2.4969 2.4969 3.8736 3.8736 4.1540 4.1540 5.8109 5.8109 9.1314 9.1314 9.5952 9.5952 9.6225 9.6225 10.1725 10.1725 k = 0.1829 0.1056 0.3064 ( 4342 PWs) bands (ev): -20.6447 -20.6447 -20.5793 -20.5793 -9.4417 -9.4417 -7.3238 -7.3238 -7.0889 -7.0889 -5.4667 -5.4667 -5.1593 -5.1593 -5.0823 -5.0823 -4.9943 -4.9943 1.9844 1.9844 2.3277 2.3277 2.4939 2.4939 3.8797 3.8797 4.1882 4.1882 5.7416 5.7416 9.1280 9.1280 9.5782 9.5782 9.6498 9.6498 10.1603 10.1603 k = 0.1951 0.1127 0.3064 ( 4346 PWs) bands (ev): -20.6427 -20.6427 -20.5787 -20.5787 -9.4400 -9.4400 -7.3248 -7.3248 -7.0985 -7.0985 -5.4686 -5.4686 -5.1729 -5.1729 -5.0932 -5.0932 -4.9996 -4.9996 2.0119 2.0119 2.3126 2.3126 2.4910 2.4910 3.8880 3.8880 4.2222 4.2222 5.6734 5.6734 9.1251 9.1251 9.5421 9.5421 9.6977 9.6977 10.1503 10.1503 k = 0.2073 0.1197 0.3064 ( 4346 PWs) bands (ev): -20.6406 -20.6406 -20.5781 -20.5781 -9.4382 -9.4382 -7.3260 -7.3260 -7.1083 -7.1083 -5.4708 -5.4708 -5.1875 -5.1875 -5.1032 -5.1032 -5.0051 -5.0051 2.0378 2.0378 2.2979 2.2979 2.4882 2.4882 3.8987 3.8987 4.2556 4.2556 5.6068 5.6068 9.1225 9.1225 9.5080 9.5080 9.7444 9.7444 10.1442 10.1442 k = 0.2195 0.1267 0.3064 ( 4352 PWs) bands (ev): -20.6385 -20.6385 -20.5775 -20.5775 -9.4364 -9.4364 -7.3272 -7.3272 -7.1184 -7.1184 -5.4731 -5.4731 -5.2030 -5.2030 -5.1124 -5.1124 -5.0107 -5.0107 2.0616 2.0616 2.2840 2.2840 2.4855 2.4855 3.9119 3.9119 4.2882 4.2882 5.5419 5.5419 9.1198 9.1198 9.4771 9.4771 9.7879 9.7879 10.1424 10.1424 k = 0.2317 0.1338 0.3064 ( 4360 PWs) bands (ev): -20.6363 -20.6363 -20.5769 -20.5769 -9.4345 -9.4345 -7.3284 -7.3284 -7.1287 -7.1287 -5.4757 -5.4757 -5.2190 -5.2190 -5.1208 -5.1208 -5.0164 -5.0164 2.0824 2.0824 2.2715 2.2715 2.4829 2.4829 3.9278 3.9278 4.3198 4.3198 5.4789 5.4789 9.1158 9.1158 9.4513 9.4513 9.8267 9.8267 10.1451 10.1451 k = 0.2439 0.1408 0.3064 ( 4364 PWs) bands (ev): -20.6341 -20.6341 -20.5763 -20.5763 -9.4326 -9.4326 -7.3297 -7.3297 -7.1392 -7.1392 -5.4784 -5.4784 -5.2354 -5.2354 -5.1285 -5.1285 -5.0221 -5.0221 2.0993 2.0993 2.2612 2.2612 2.4804 2.4804 3.9465 3.9465 4.3501 4.3501 5.4181 5.4181 9.1089 9.1089 9.4326 9.4326 9.8595 9.8595 10.1525 10.1525 k = 0.2561 0.1479 0.3064 ( 4368 PWs) bands (ev): -20.6318 -20.6318 -20.5757 -20.5757 -9.4307 -9.4307 -7.3310 -7.3310 -7.1497 -7.1497 -5.4814 -5.4814 -5.2520 -5.2520 -5.1354 -5.1354 -5.0279 -5.0279 2.1113 2.1113 2.2539 2.2539 2.4780 2.4780 3.9680 3.9680 4.3790 4.3790 5.3595 5.3595 9.0972 9.0972 9.4234 9.4234 9.8858 9.8858 10.1643 10.1643 k = 0.2683 0.1549 0.3064 ( 4364 PWs) bands (ev): -20.6295 -20.6295 -20.5752 -20.5752 -9.4288 -9.4288 -7.3323 -7.3323 -7.1602 -7.1602 -5.4846 -5.4846 -5.2685 -5.2685 -5.1417 -5.1417 -5.0336 -5.0336 2.1176 2.1176 2.2503 2.2503 2.4756 2.4756 3.9923 3.9923 4.4063 4.4063 5.3034 5.3034 9.0796 9.0796 9.4254 9.4254 9.9053 9.9053 10.1802 10.1802 k = 0.2805 0.1619 0.3064 ( 4372 PWs) bands (ev): -20.6272 -20.6272 -20.5747 -20.5747 -9.4269 -9.4269 -7.3337 -7.3337 -7.1707 -7.1707 -5.4880 -5.4880 -5.2848 -5.2848 -5.1475 -5.1475 -5.0393 -5.0393 2.1180 2.1180 2.2506 2.2506 2.4734 2.4734 4.0191 4.0191 4.4319 4.4319 5.2498 5.2498 9.0560 9.0560 9.4389 9.4389 9.9188 9.9188 10.1999 10.1999 k = 0.2927 0.1690 0.3064 ( 4366 PWs) bands (ev): -20.6249 -20.6249 -20.5742 -20.5742 -9.4251 -9.4251 -7.3350 -7.3350 -7.1812 -7.1812 -5.4915 -5.4915 -5.3007 -5.3007 -5.1526 -5.1526 -5.0449 -5.0449 2.1136 2.1136 2.2539 2.2539 2.4713 2.4713 4.0483 4.0483 4.4557 4.4557 5.1988 5.1988 9.0276 9.0276 9.4631 9.4631 9.9269 9.9269 10.2231 10.2231 k = 0.3049 0.1760 0.3064 ( 4370 PWs) bands (ev): -20.6226 -20.6226 -20.5738 -20.5738 -9.4232 -9.4232 -7.3363 -7.3363 -7.1914 -7.1914 -5.4953 -5.4953 -5.3161 -5.3161 -5.1572 -5.1572 -5.0504 -5.0504 2.1057 2.1057 2.2587 2.2587 2.4693 2.4693 4.0795 4.0795 4.4777 4.4777 5.1505 5.1505 8.9957 8.9957 9.4968 9.4968 9.9308 9.9308 10.2494 10.2494 k = 0.3171 0.1831 0.3064 ( 4370 PWs) bands (ev): -20.6203 -20.6203 -20.5735 -20.5735 -9.4214 -9.4214 -7.3377 -7.3377 -7.2014 -7.2014 -5.4992 -5.4992 -5.3309 -5.3309 -5.1613 -5.1613 -5.0558 -5.0558 2.0958 2.0958 2.2640 2.2640 2.4674 2.4674 4.1125 4.1125 4.4979 4.4979 5.1049 5.1049 8.9619 8.9619 9.5385 9.5385 9.9313 9.9313 10.2784 10.2784 k = 0.3293 0.1901 0.3064 ( 4362 PWs) bands (ev): -20.6181 -20.6181 -20.5732 -20.5732 -9.4197 -9.4197 -7.3390 -7.3390 -7.2111 -7.2111 -5.5033 -5.5033 -5.3450 -5.3450 -5.1649 -5.1649 -5.0610 -5.0610 2.0848 2.0848 2.2690 2.2690 2.4656 2.4656 4.1467 4.1467 4.5162 4.5162 5.0622 5.0622 8.9273 8.9273 9.5869 9.5869 9.9294 9.9294 10.3095 10.3095 k = 0.3415 0.1971 0.3064 ( 4366 PWs) bands (ev): -20.6159 -20.6159 -20.5729 -20.5729 -9.4180 -9.4180 -7.3403 -7.3403 -7.2205 -7.2205 -5.5074 -5.5074 -5.3582 -5.3582 -5.1681 -5.1681 -5.0660 -5.0660 2.0732 2.0732 2.2734 2.2734 2.4639 2.4639 4.1817 4.1817 4.5327 4.5327 5.0224 5.0224 8.8928 8.8928 9.6409 9.6409 9.9258 9.9258 10.3423 10.3423 k = 0.3537 0.2042 0.3064 ( 4358 PWs) bands (ev): -20.6138 -20.6138 -20.5727 -20.5727 -9.4163 -9.4163 -7.3415 -7.3415 -7.2294 -7.2294 -5.5116 -5.5116 -5.3706 -5.3706 -5.1708 -5.1708 -5.0708 -5.0708 2.0616 2.0616 2.2769 2.2769 2.4622 2.4622 4.2170 4.2170 4.5473 4.5473 4.9856 4.9856 8.8592 8.8592 9.6993 9.6993 9.9212 9.9212 10.3763 10.3763 k = 0.3659 0.2112 0.3064 ( 4366 PWs) bands (ev): -20.6117 -20.6117 -20.5726 -20.5726 -9.4148 -9.4148 -7.3427 -7.3427 -7.2379 -7.2379 -5.5158 -5.5158 -5.3820 -5.3820 -5.1731 -5.1731 -5.0753 -5.0753 2.0503 2.0503 2.2797 2.2797 2.4607 2.4607 4.2521 4.2521 4.5599 4.5599 4.9518 4.9518 8.8268 8.8268 9.7604 9.7604 9.9168 9.9168 10.4108 10.4108 k = 0.3780 0.2183 0.3064 ( 4378 PWs) bands (ev): -20.6097 -20.6097 -20.5725 -20.5725 -9.4134 -9.4134 -7.3438 -7.3438 -7.2458 -7.2458 -5.5200 -5.5200 -5.3925 -5.3925 -5.1750 -5.1750 -5.0795 -5.0795 2.0394 2.0394 2.2816 2.2816 2.4592 2.4592 4.2867 4.2867 4.5705 4.5705 4.9212 4.9212 8.7962 8.7962 9.8211 9.8211 9.9151 9.9151 10.4453 10.4453 k = 0.3902 0.2253 0.3064 ( 4366 PWs) bands (ev): -20.6079 -20.6079 -20.5724 -20.5724 -9.4120 -9.4120 -7.3448 -7.3448 -7.2532 -7.2532 -5.5240 -5.5240 -5.4019 -5.4019 -5.1766 -5.1766 -5.0834 -5.0834 2.0291 2.0291 2.2830 2.2830 2.4578 2.4578 4.3202 4.3202 4.5790 4.5790 4.8939 4.8939 8.7677 8.7677 9.8680 9.8680 9.9285 9.9285 10.4790 10.4790 k = 0.4024 0.2323 0.3064 ( 4366 PWs) bands (ev): -20.6061 -20.6061 -20.5724 -20.5724 -9.4108 -9.4108 -7.3458 -7.3458 -7.2599 -7.2599 -5.5279 -5.5279 -5.4104 -5.4104 -5.1779 -5.1779 -5.0870 -5.0870 2.0196 2.0196 2.2837 2.2837 2.4565 2.4565 4.3523 4.3523 4.5852 4.5852 4.8701 4.8701 8.7416 8.7416 9.8799 9.8799 9.9772 9.9772 10.5113 10.5113 k = 0.4146 0.2394 0.3064 ( 4370 PWs) bands (ev): -20.6045 -20.6045 -20.5725 -20.5725 -9.4097 -9.4097 -7.3467 -7.3467 -7.2659 -7.2659 -5.5316 -5.5316 -5.4177 -5.4177 -5.1790 -5.1790 -5.0903 -5.0903 2.0110 2.0110 2.2841 2.2841 2.4553 2.4553 4.3826 4.3826 4.5889 4.5889 4.8499 4.8499 8.7180 8.7180 9.8783 9.8783 10.0388 10.0388 10.5413 10.5413 k = 0.4268 0.2464 0.3064 ( 4370 PWs) bands (ev): -20.6031 -20.6031 -20.5726 -20.5726 -9.4088 -9.4088 -7.3474 -7.3474 -7.2713 -7.2713 -5.5349 -5.5349 -5.4241 -5.4241 -5.1798 -5.1798 -5.0931 -5.0931 2.0033 2.0033 2.2841 2.2841 2.4542 2.4542 4.4110 4.4110 4.5899 4.5899 4.8333 4.8333 8.6973 8.6973 9.8743 9.8743 10.1004 10.1004 10.5683 10.5683 k = 0.4390 0.2535 0.3064 ( 4376 PWs) bands (ev): -20.6018 -20.6018 -20.5727 -20.5727 -9.4079 -9.4079 -7.3481 -7.3481 -7.2758 -7.2758 -5.5379 -5.5379 -5.4294 -5.4294 -5.1804 -5.1804 -5.0956 -5.0956 1.9967 1.9967 2.2840 2.2840 2.4533 2.4533 4.4373 4.4373 4.5880 4.5880 4.8203 4.8203 8.6795 8.6795 9.8701 9.8701 10.1583 10.1583 10.5918 10.5918 k = 0.4512 0.2605 0.3064 ( 4376 PWs) bands (ev): -20.6007 -20.6007 -20.5728 -20.5728 -9.4073 -9.4073 -7.3487 -7.3487 -7.2796 -7.2796 -5.5404 -5.5404 -5.4338 -5.4338 -5.1809 -5.1809 -5.0977 -5.0977 1.9912 1.9912 2.2837 2.2837 2.4525 2.4525 4.4615 4.4615 4.5832 4.5832 4.8107 4.8107 8.6648 8.6648 9.8663 9.8663 10.2103 10.2103 10.6110 10.6110 k = 0.4634 0.2676 0.3064 ( 4378 PWs) bands (ev): -20.5999 -20.5999 -20.5729 -20.5729 -9.4067 -9.4067 -7.3491 -7.3491 -7.2826 -7.2826 -5.5424 -5.5424 -5.4371 -5.4371 -5.1812 -5.1812 -5.0993 -5.0993 1.9869 1.9869 2.2835 2.2835 2.4519 2.4519 4.4835 4.4835 4.5757 4.5757 4.8040 4.8040 8.6532 8.6532 9.8631 9.8631 10.2539 10.2539 10.6258 10.6258 k = 0.4756 0.2746 0.3064 ( 4374 PWs) bands (ev): -20.5993 -20.5993 -20.5730 -20.5730 -9.4063 -9.4063 -7.3494 -7.3494 -7.2847 -7.2847 -5.5439 -5.5439 -5.4395 -5.4395 -5.1814 -5.1814 -5.1004 -5.1004 1.9838 1.9838 2.2832 2.2832 2.4515 2.4515 4.5034 4.5034 4.5658 4.5658 4.7997 4.7997 8.6449 8.6449 9.8608 9.8608 10.2872 10.2872 10.6360 10.6360 k = 0.4878 0.2816 0.3064 ( 4374 PWs) bands (ev): -20.5989 -20.5989 -20.5730 -20.5730 -9.4061 -9.4061 -7.3496 -7.3496 -7.2860 -7.2860 -5.5448 -5.5448 -5.4410 -5.4410 -5.1816 -5.1816 -5.1011 -5.1011 1.9819 1.9819 2.2831 2.2831 2.4512 2.4512 4.5210 4.5210 4.5541 4.5541 4.7974 4.7974 8.6399 8.6399 9.8594 9.8594 10.3081 10.3081 10.6420 10.6420 k = 0.5000 0.2887 0.3064 ( 4372 PWs) bands (ev): -20.5987 -20.5987 -20.5731 -20.5731 -9.4060 -9.4060 -7.3497 -7.3497 -7.2864 -7.2864 -5.5451 -5.5451 -5.4414 -5.4414 -5.1816 -5.1816 -5.1014 -5.1014 1.9813 1.9813 2.2830 2.2830 2.4511 2.4511 4.5323 4.5323 4.5447 4.5447 4.7967 4.7967 8.6382 8.6382 9.8589 9.8589 10.3152 10.3152 10.6439 10.6439 k = 0.5000 0.2887 0.3064 ( 4372 PWs) bands (ev): -20.5987 -20.5987 -20.5731 -20.5731 -9.4060 -9.4060 -7.3497 -7.3497 -7.2864 -7.2864 -5.5451 -5.5451 -5.4414 -5.4414 -5.1816 -5.1816 -5.1014 -5.1014 1.9813 1.9813 2.2830 2.2830 2.4511 2.4511 4.5323 4.5323 4.5447 4.5447 4.7967 4.7967 8.6382 8.6382 9.8589 9.8589 10.3152 10.3152 10.6439 10.6439 k = 0.4931 0.3007 0.3064 ( 4378 PWs) bands (ev): -20.5987 -20.5987 -20.5731 -20.5731 -9.4060 -9.4060 -7.3498 -7.3498 -7.2864 -7.2864 -5.5458 -5.5458 -5.4409 -5.4409 -5.1822 -5.1822 -5.1011 -5.1011 1.9817 1.9817 2.2832 2.2832 2.4502 2.4502 4.5322 4.5322 4.5462 4.5462 4.7964 4.7964 8.6408 8.6408 9.8581 9.8581 10.3142 10.3142 10.6441 10.6441 k = 0.4861 0.3127 0.3064 ( 4374 PWs) bands (ev): -20.5986 -20.5986 -20.5731 -20.5731 -9.4058 -9.4058 -7.3503 -7.3503 -7.2864 -7.2864 -5.5477 -5.5477 -5.4394 -5.4394 -5.1839 -5.1839 -5.1003 -5.1003 1.9831 1.9831 2.2838 2.2838 2.4476 2.4476 4.5325 4.5325 4.5502 4.5502 4.7956 4.7956 8.6486 8.6486 9.8557 9.8557 10.3111 10.3111 10.6449 10.6449 k = 0.4792 0.3248 0.3064 ( 4376 PWs) bands (ev): -20.5984 -20.5984 -20.5731 -20.5731 -9.4054 -9.4054 -7.3512 -7.3512 -7.2864 -7.2864 -5.5509 -5.5509 -5.4370 -5.4370 -5.1867 -5.1867 -5.0991 -5.0991 1.9854 1.9854 2.2848 2.2848 2.4432 2.4432 4.5334 4.5334 4.5562 4.5562 4.7942 4.7942 8.6615 8.6615 9.8516 9.8516 10.3063 10.3063 10.6466 10.6466 k = 0.4722 0.3368 0.3064 ( 4384 PWs) bands (ev): -20.5981 -20.5981 -20.5732 -20.5732 -9.4050 -9.4050 -7.3523 -7.3523 -7.2864 -7.2864 -5.5551 -5.5551 -5.4338 -5.4338 -5.1904 -5.1904 -5.0975 -5.0975 1.9885 1.9885 2.2860 2.2860 2.4372 2.4372 4.5352 4.5352 4.5638 4.5638 4.7924 4.7924 8.6794 8.6794 9.8456 9.8456 10.3001 10.3001 10.6496 10.6496 k = 0.4653 0.3488 0.3064 ( 4384 PWs) bands (ev): -20.5977 -20.5977 -20.5732 -20.5732 -9.4044 -9.4044 -7.3538 -7.3538 -7.2863 -7.2863 -5.5601 -5.5601 -5.4301 -5.4301 -5.1949 -5.1949 -5.0957 -5.0957 1.9924 1.9924 2.2875 2.2875 2.4298 2.4298 4.5381 4.5381 4.5728 4.5728 4.7903 4.7903 8.7022 8.7022 9.8376 9.8376 10.2928 10.2928 10.6545 10.6545 k = 0.4583 0.3608 0.3064 ( 4380 PWs) bands (ev): -20.5973 -20.5973 -20.5733 -20.5733 -9.4038 -9.4038 -7.3555 -7.3555 -7.2863 -7.2863 -5.5657 -5.5657 -5.4260 -5.4260 -5.2001 -5.2001 -5.0937 -5.0937 1.9971 1.9971 2.2892 2.2892 2.4210 2.4210 4.5420 4.5420 4.5830 4.5830 4.7878 4.7878 8.7296 8.7296 9.8274 9.8274 10.2850 10.2850 10.6619 10.6619 k = 0.4514 0.3729 0.3064 ( 4384 PWs) bands (ev): -20.5967 -20.5967 -20.5734 -20.5734 -9.4030 -9.4030 -7.3574 -7.3574 -7.2863 -7.2863 -5.5718 -5.5718 -5.4215 -5.4215 -5.2059 -5.2059 -5.0917 -5.0917 2.0025 2.0025 2.2908 2.2908 2.4112 2.4112 4.5469 4.5469 4.5940 4.5940 4.7852 4.7852 8.7614 8.7614 9.8150 9.8150 10.2773 10.2773 10.6724 10.6724 k = 0.4444 0.3849 0.3064 ( 4376 PWs) bands (ev): -20.5961 -20.5961 -20.5736 -20.5736 -9.4022 -9.4022 -7.3596 -7.3596 -7.2864 -7.2864 -5.5782 -5.5782 -5.4168 -5.4168 -5.2121 -5.2121 -5.0897 -5.0897 2.0085 2.0085 2.2921 2.2921 2.4007 2.4007 4.5527 4.5527 4.6057 4.6057 4.7827 4.7827 8.7973 8.7973 9.8002 9.8002 10.2702 10.2702 10.6863 10.6863 k = 0.4375 0.3969 0.3064 ( 4372 PWs) bands (ev): -20.5955 -20.5955 -20.5737 -20.5737 -9.4013 -9.4013 -7.3619 -7.3619 -7.2864 -7.2864 -5.5849 -5.5849 -5.4120 -5.4120 -5.2188 -5.2188 -5.0877 -5.0877 2.0152 2.0152 2.2930 2.2930 2.3897 2.3897 4.5594 4.5594 4.6176 4.6176 4.7804 4.7804 8.8370 8.8370 9.7833 9.7833 10.2642 10.2642 10.7042 10.7042 k = 0.4306 0.4090 0.3064 ( 4376 PWs) bands (ev): -20.5948 -20.5948 -20.5739 -20.5739 -9.4003 -9.4003 -7.3644 -7.3644 -7.2865 -7.2865 -5.5916 -5.5916 -5.4071 -5.4071 -5.2257 -5.2257 -5.0859 -5.0859 2.0223 2.0223 2.2930 2.2930 2.3789 2.3789 4.5668 4.5668 4.6292 4.6292 4.7786 4.7786 8.8800 8.8800 9.7643 9.7643 10.2600 10.2600 10.7262 10.7262 k = 0.4236 0.4210 0.3064 ( 4372 PWs) bands (ev): -20.5940 -20.5940 -20.5741 -20.5741 -9.3993 -9.3993 -7.3670 -7.3670 -7.2867 -7.2867 -5.5984 -5.5984 -5.4022 -5.4022 -5.2328 -5.2328 -5.0841 -5.0841 2.0298 2.0298 2.2916 2.2916 2.3687 2.3687 4.5749 4.5749 4.6402 4.6402 4.7778 4.7778 8.9259 8.9259 9.7436 9.7436 10.2579 10.2579 10.7524 10.7524 k = 0.4167 0.4330 0.3064 ( 4368 PWs) bands (ev): -20.5932 -20.5932 -20.5743 -20.5743 -9.3983 -9.3983 -7.3696 -7.3696 -7.2868 -7.2868 -5.6050 -5.6050 -5.3972 -5.3972 -5.2400 -5.2400 -5.0825 -5.0825 2.0377 2.0377 2.2883 2.2883 2.3601 2.3601 4.5836 4.5836 4.6499 4.6499 4.7782 4.7782 8.9742 8.9742 9.7214 9.7214 10.2583 10.2583 10.7828 10.7828 k = 0.4097 0.4450 0.3064 ( 4372 PWs) bands (ev): -20.5923 -20.5923 -20.5746 -20.5746 -9.3972 -9.3972 -7.3722 -7.3722 -7.2871 -7.2871 -5.6115 -5.6115 -5.3923 -5.3923 -5.2472 -5.2472 -5.0811 -5.0811 2.0459 2.0459 2.2824 2.2824 2.3534 2.3534 4.5926 4.5926 4.6579 4.6579 4.7802 4.7802 9.0243 9.0243 9.6982 9.6982 10.2617 10.2617 10.8175 10.8175 k = 0.4028 0.4571 0.3064 ( 4380 PWs) bands (ev): -20.5914 -20.5914 -20.5750 -20.5750 -9.3962 -9.3962 -7.3748 -7.3748 -7.2873 -7.2873 -5.6177 -5.6177 -5.3875 -5.3875 -5.2544 -5.2544 -5.0799 -5.0799 2.0543 2.0543 2.2740 2.2740 2.3490 2.3490 4.6017 4.6017 4.6639 4.6639 4.7839 4.7839 9.0754 9.0754 9.6742 9.6742 10.2683 10.2683 10.8562 10.8562 k = 0.3958 0.4691 0.3064 ( 4382 PWs) bands (ev): -20.5904 -20.5904 -20.5753 -20.5753 -9.3952 -9.3952 -7.3773 -7.3773 -7.2876 -7.2876 -5.6236 -5.6236 -5.3827 -5.3827 -5.2615 -5.2615 -5.0788 -5.0788 2.0629 2.0629 2.2636 2.2636 2.3464 2.3464 4.6108 4.6108 4.6680 4.6680 4.7893 4.7893 9.1270 9.1270 9.6499 9.6499 10.2782 10.2782 10.8989 10.8989 k = 0.3889 0.4811 0.3064 ( 4380 PWs) bands (ev): -20.5894 -20.5894 -20.5757 -20.5757 -9.3943 -9.3943 -7.3797 -7.3797 -7.2879 -7.2879 -5.6291 -5.6291 -5.3780 -5.3780 -5.2684 -5.2684 -5.0779 -5.0779 2.0716 2.0716 2.2520 2.2520 2.3451 2.3451 4.6195 4.6195 4.6705 4.6705 4.7959 4.7959 9.1780 9.1780 9.6256 9.6256 10.2915 10.2915 10.9453 10.9453 k = 0.3819 0.4932 0.3064 ( 4380 PWs) bands (ev): -20.5884 -20.5884 -20.5762 -20.5762 -9.3934 -9.3934 -7.3819 -7.3819 -7.2883 -7.2883 -5.6341 -5.6341 -5.3735 -5.3735 -5.2750 -5.2750 -5.0771 -5.0771 2.0802 2.0802 2.2397 2.2397 2.3446 2.3446 4.6275 4.6275 4.6719 4.6719 4.8033 4.8033 9.2277 9.2277 9.6016 9.6016 10.3082 10.3082 10.9955 10.9955 k = 0.3750 0.5052 0.3064 ( 4376 PWs) bands (ev): -20.5874 -20.5874 -20.5767 -20.5767 -9.3926 -9.3926 -7.3840 -7.3840 -7.2886 -7.2886 -5.6386 -5.6386 -5.3692 -5.3692 -5.2813 -5.2813 -5.0766 -5.0766 2.0888 2.0888 2.2273 2.2273 2.3446 2.3446 4.6343 4.6343 4.6729 4.6729 4.8109 4.8109 9.2751 9.2751 9.5783 9.5783 10.3279 10.3279 11.0492 11.0492 k = 0.3681 0.5172 0.3064 ( 4376 PWs) bands (ev): -20.5864 -20.5864 -20.5773 -20.5773 -9.3919 -9.3919 -7.3858 -7.3858 -7.2890 -7.2890 -5.6425 -5.6425 -5.3652 -5.3652 -5.2870 -5.2870 -5.0761 -5.0761 2.0971 2.0971 2.2153 2.2153 2.3447 2.3447 4.6396 4.6396 4.6740 4.6740 4.8182 4.8182 9.3192 9.3192 9.5558 9.5558 10.3501 10.3501 11.1064 11.1064 k = 0.3611 0.5292 0.3064 ( 4380 PWs) bands (ev): -20.5853 -20.5853 -20.5780 -20.5780 -9.3913 -9.3913 -7.3873 -7.3873 -7.2893 -7.2893 -5.6458 -5.6458 -5.3616 -5.3616 -5.2921 -5.2921 -5.0758 -5.0758 2.1050 2.1050 2.2041 2.2041 2.3448 2.3448 4.6431 4.6431 4.6757 4.6757 4.8247 4.8247 9.3591 9.3591 9.5345 9.5345 10.3736 10.3736 11.1669 11.1669 k = 0.3542 0.5413 0.3064 ( 4368 PWs) bands (ev): -20.5843 -20.5843 -20.5787 -20.5787 -9.3908 -9.3908 -7.3885 -7.3885 -7.2896 -7.2896 -5.6484 -5.6484 -5.3586 -5.3586 -5.2963 -5.2963 -5.0756 -5.0756 2.1122 2.1122 2.1942 2.1942 2.3450 2.3450 4.6451 4.6451 4.6777 4.6777 4.8301 4.8301 9.3939 9.3939 9.5144 9.5144 10.3969 10.3969 11.2307 11.2307 k = 0.3472 0.5533 0.3064 ( 4368 PWs) bands (ev): -20.5833 -20.5833 -20.5795 -20.5795 -9.3904 -9.3904 -7.3894 -7.3894 -7.2899 -7.2899 -5.6504 -5.6504 -5.3563 -5.3563 -5.2996 -5.2996 -5.0755 -5.0755 2.1182 2.1182 2.1861 2.1861 2.3451 2.3451 4.6461 4.6461 4.6797 4.6797 4.8342 4.8342 9.4232 9.4232 9.4959 9.4959 10.4176 10.4176 11.2973 11.2973 k = 0.3403 0.5653 0.3064 ( 4364 PWs) bands (ev): -20.5823 -20.5823 -20.5803 -20.5803 -9.3902 -9.3902 -7.3900 -7.3900 -7.2900 -7.2900 -5.6515 -5.6515 -5.3548 -5.3548 -5.3016 -5.3016 -5.0754 -5.0754 2.1223 2.1223 2.1807 2.1807 2.3452 2.3452 4.6464 4.6464 4.6811 4.6811 4.8367 4.8367 9.4465 9.4465 9.4790 9.4790 10.4325 10.4325 11.3649 11.3649 k = 0.3333 0.5774 0.3064 ( 4368 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3901 -9.3901 -7.3902 -7.3902 -7.2901 -7.2901 -5.6519 -5.6519 -5.3543 -5.3543 -5.3023 -5.3023 -5.0754 -5.0754 2.1237 2.1237 2.1789 2.1789 2.3452 2.3452 4.6465 4.6465 4.6816 4.6816 4.8375 4.8375 9.4629 9.4629 9.4647 9.4647 10.4383 10.4383 11.4096 11.4096 k = 0.3333 0.5774 0.3064 ( 4368 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3901 -9.3901 -7.3902 -7.3902 -7.2901 -7.2901 -5.6519 -5.6519 -5.3543 -5.3543 -5.3023 -5.3023 -5.0754 -5.0754 2.1237 2.1237 2.1789 2.1789 2.3452 2.3452 4.6465 4.6465 4.6816 4.6816 4.8375 4.8375 9.4629 9.4629 9.4647 9.4647 10.4383 10.4383 11.4096 11.4096 k = 0.3264 0.5653 0.3064 ( 4368 PWs) bands (ev): -20.5823 -20.5823 -20.5803 -20.5803 -9.3902 -9.3902 -7.3900 -7.3900 -7.2900 -7.2900 -5.6515 -5.6515 -5.3548 -5.3548 -5.3016 -5.3016 -5.0754 -5.0754 2.1224 2.1224 2.1806 2.1806 2.3452 2.3452 4.6464 4.6464 4.6811 4.6811 4.8367 4.8367 9.4505 9.4505 9.4752 9.4752 10.4317 10.4317 11.3772 11.3772 k = 0.3194 0.5533 0.3064 ( 4376 PWs) bands (ev): -20.5834 -20.5834 -20.5794 -20.5794 -9.3904 -9.3904 -7.3894 -7.3894 -7.2898 -7.2898 -5.6503 -5.6503 -5.3559 -5.3559 -5.2998 -5.2998 -5.0754 -5.0754 2.1194 2.1194 2.1851 2.1851 2.3452 2.3452 4.6458 4.6458 4.6798 4.6798 4.8341 4.8341 9.4391 9.4391 9.4809 9.4809 10.4114 10.4114 11.3271 11.3271 k = 0.3125 0.5413 0.3064 ( 4376 PWs) bands (ev): -20.5845 -20.5845 -20.5785 -20.5785 -9.3908 -9.3908 -7.3885 -7.3885 -7.2893 -7.2893 -5.6483 -5.6483 -5.3576 -5.3576 -5.2971 -5.2971 -5.0754 -5.0754 2.1155 2.1155 2.1913 2.1913 2.3451 2.3451 4.6439 4.6439 4.6784 4.6784 4.8300 4.8300 9.4298 9.4298 9.4817 9.4817 10.3778 10.3778 11.2748 11.2748 k = 0.3056 0.5292 0.3064 ( 4378 PWs) bands (ev): -20.5858 -20.5858 -20.5777 -20.5777 -9.3914 -9.3914 -7.3872 -7.3872 -7.2887 -7.2887 -5.6454 -5.6454 -5.3596 -5.3596 -5.2937 -5.2937 -5.0753 -5.0753 2.1117 2.1117 2.1986 2.1986 2.3451 2.3451 4.6395 4.6395 4.6778 4.6778 4.8246 4.8246 9.4226 9.4226 9.4781 9.4781 10.3328 10.3328 11.2224 11.2224 k = 0.2986 0.5172 0.3064 ( 4392 PWs) bands (ev): -20.5871 -20.5871 -20.5769 -20.5769 -9.3921 -9.3921 -7.3855 -7.3855 -7.2877 -7.2877 -5.6417 -5.6417 -5.3616 -5.3616 -5.2897 -5.2897 -5.0751 -5.0751 2.1084 2.1084 2.2065 2.2065 2.3451 2.3451 4.6317 4.6317 4.6788 4.6788 4.8183 4.8183 9.4175 9.4175 9.4706 9.4706 10.2793 10.2793 11.1703 11.1703 k = 0.2917 0.5052 0.3064 ( 4396 PWs) bands (ev): -20.5885 -20.5885 -20.5762 -20.5762 -9.3929 -9.3929 -7.3835 -7.3835 -7.2865 -7.2865 -5.6372 -5.6372 -5.3635 -5.3635 -5.2854 -5.2854 -5.0747 -5.0747 2.1057 2.1057 2.2147 2.2147 2.3451 2.3451 4.6202 4.6202 4.6813 4.6813 4.8116 4.8116 9.4144 9.4144 9.4602 9.4602 10.2199 10.2199 11.1191 11.1191 k = 0.2847 0.4932 0.3064 ( 4380 PWs) bands (ev): -20.5900 -20.5900 -20.5755 -20.5755 -9.3939 -9.3939 -7.3812 -7.3812 -7.2849 -7.2849 -5.6319 -5.6319 -5.3652 -5.3652 -5.2807 -5.2807 -5.0743 -5.0743 2.1038 2.1038 2.2232 2.2232 2.3451 2.3451 4.6051 4.6051 4.6845 4.6845 4.8055 4.8055 9.4131 9.4131 9.4475 9.4475 10.1569 10.1569 11.0687 11.0687 k = 0.2778 0.4811 0.3064 ( 4384 PWs) bands (ev): -20.5916 -20.5916 -20.5749 -20.5749 -9.3950 -9.3950 -7.3786 -7.3786 -7.2829 -7.2829 -5.6258 -5.6258 -5.3665 -5.3665 -5.2758 -5.2758 -5.0737 -5.0737 2.1029 2.1029 2.2317 2.2317 2.3452 2.3452 4.5866 4.5866 4.6873 4.6873 4.8009 4.8009 9.4122 9.4122 9.4346 9.4346 10.0924 10.0924 11.0194 11.0194 k = 0.2708 0.4691 0.3064 ( 4384 PWs) bands (ev): -20.5933 -20.5933 -20.5743 -20.5743 -9.3963 -9.3963 -7.3759 -7.3759 -7.2804 -7.2804 -5.6190 -5.6190 -5.3675 -5.3675 -5.2707 -5.2707 -5.0729 -5.0729 2.1028 2.1028 2.2401 2.2401 2.3454 2.3454 4.5647 4.5647 4.6885 4.6885 4.7993 4.7993 9.4053 9.4053 9.4282 9.4282 10.0277 10.0277 10.9713 10.9713 k = 0.2639 0.4571 0.3064 ( 4380 PWs) bands (ev): -20.5950 -20.5950 -20.5738 -20.5738 -9.3977 -9.3977 -7.3730 -7.3730 -7.2774 -7.2774 -5.6116 -5.6116 -5.3680 -5.3680 -5.2655 -5.2655 -5.0718 -5.0718 2.1037 2.1037 2.2484 2.2484 2.3457 2.3457 4.5398 4.5398 4.6869 4.6869 4.8020 4.8020 9.3894 9.3894 9.4316 9.4316 9.9642 9.9642 10.9246 10.9246 k = 0.2569 0.4450 0.3064 ( 4388 PWs) bands (ev): -20.5969 -20.5969 -20.5734 -20.5734 -9.3991 -9.3991 -7.3699 -7.3699 -7.2739 -7.2739 -5.6035 -5.6035 -5.3680 -5.3680 -5.2601 -5.2601 -5.0706 -5.0706 2.1056 2.1056 2.2564 2.2564 2.3461 2.3461 4.5120 4.5120 4.6819 4.6819 4.8096 4.8096 9.3700 9.3700 9.4395 9.4395 9.9028 9.9028 10.8794 10.8794 k = 0.2500 0.4330 0.3064 ( 4384 PWs) bands (ev): -20.5987 -20.5987 -20.5731 -20.5731 -9.4007 -9.4007 -7.3669 -7.3669 -7.2698 -7.2698 -5.5949 -5.5949 -5.3674 -5.3674 -5.2545 -5.2545 -5.0692 -5.0692 2.1083 2.1083 2.2638 2.2638 2.3468 2.3468 4.4816 4.4816 4.6739 4.6739 4.8220 4.8220 9.3489 9.3489 9.4502 9.4502 9.8445 9.8445 10.8359 10.8359 k = 0.2431 0.4210 0.3064 ( 4380 PWs) bands (ev): -20.6007 -20.6007 -20.5728 -20.5728 -9.4024 -9.4024 -7.3638 -7.3638 -7.2652 -7.2652 -5.5859 -5.5859 -5.3662 -5.3662 -5.2488 -5.2488 -5.0675 -5.0675 2.1120 2.1120 2.2704 2.2704 2.3481 2.3481 4.4489 4.4489 4.6633 4.6633 4.8387 4.8387 9.3266 9.3266 9.4635 9.4635 9.7899 9.7899 10.7941 10.7941 k = 0.2361 0.4090 0.3064 ( 4388 PWs) bands (ev): -20.6027 -20.6027 -20.5726 -20.5726 -9.4042 -9.4042 -7.3607 -7.3607 -7.2598 -7.2598 -5.5766 -5.5766 -5.3641 -5.3641 -5.2429 -5.2429 -5.0655 -5.0655 2.1165 2.1165 2.2756 2.2756 2.3502 2.3502 4.4142 4.4142 4.6507 4.6507 4.8591 4.8591 9.3032 9.3032 9.4790 9.4790 9.7397 9.7397 10.7543 10.7543 k = 0.2292 0.3969 0.3064 ( 4384 PWs) bands (ev): -20.6048 -20.6048 -20.5725 -20.5725 -9.4061 -9.4061 -7.3578 -7.3578 -7.2539 -7.2539 -5.5671 -5.5671 -5.3613 -5.3613 -5.2369 -5.2369 -5.0633 -5.0633 2.1218 2.1218 2.2792 2.2792 2.3534 2.3534 4.3780 4.3780 4.6366 4.6366 4.8828 4.8828 9.2788 9.2788 9.4967 9.4967 9.6943 9.6943 10.7165 10.7165 k = 0.2222 0.3849 0.3064 ( 4380 PWs) bands (ev): -20.6070 -20.6070 -20.5725 -20.5725 -9.4080 -9.4080 -7.3549 -7.3549 -7.2473 -7.2473 -5.5576 -5.5576 -5.3574 -5.3574 -5.2307 -5.2307 -5.0608 -5.0608 2.1279 2.1279 2.2807 2.2807 2.3578 2.3578 4.3407 4.3407 4.6211 4.6211 4.9095 4.9095 9.2538 9.2538 9.5164 9.5164 9.6542 9.6542 10.6809 10.6809 k = 0.2153 0.3729 0.3064 ( 4372 PWs) bands (ev): -20.6092 -20.6092 -20.5725 -20.5725 -9.4100 -9.4100 -7.3522 -7.3522 -7.2402 -7.2402 -5.5482 -5.5482 -5.3526 -5.3526 -5.2243 -5.2243 -5.0581 -5.0581 2.1347 2.1347 2.2799 2.2799 2.3636 2.3636 4.3026 4.3026 4.6045 4.6045 4.9391 4.9391 9.2282 9.2282 9.5381 9.5381 9.6194 9.6194 10.6475 10.6475 k = 0.2083 0.3608 0.3064 ( 4364 PWs) bands (ev): -20.6114 -20.6114 -20.5726 -20.5726 -9.4120 -9.4120 -7.3496 -7.3496 -7.2325 -7.2325 -5.5390 -5.5390 -5.3466 -5.3466 -5.2178 -5.2178 -5.0551 -5.0551 2.1422 2.1422 2.2769 2.2769 2.3706 2.3706 4.2643 4.2643 4.5867 4.5867 4.9715 4.9715 9.2027 9.2027 9.5613 9.5613 9.5901 9.5901 10.6166 10.6166 k = 0.2014 0.3488 0.3064 ( 4356 PWs) bands (ev): -20.6137 -20.6137 -20.5727 -20.5727 -9.4140 -9.4140 -7.3471 -7.3471 -7.2242 -7.2242 -5.5302 -5.5302 -5.3394 -5.3394 -5.2111 -5.2111 -5.0519 -5.0519 2.1502 2.1502 2.2718 2.2718 2.3785 2.3785 4.2262 4.2262 4.5678 4.5678 5.0065 5.0065 9.1776 9.1776 9.5642 9.5642 9.5877 9.5877 10.5881 10.5881 k = 0.1944 0.3368 0.3064 ( 4352 PWs) bands (ev): -20.6160 -20.6160 -20.5729 -20.5729 -9.4161 -9.4161 -7.3448 -7.3448 -7.2155 -7.2155 -5.5220 -5.5220 -5.3310 -5.3310 -5.2042 -5.2042 -5.0485 -5.0485 2.1586 2.1586 2.2648 2.2648 2.3870 2.3870 4.1886 4.1886 4.5477 4.5477 5.0442 5.0442 9.1535 9.1535 9.5446 9.5446 9.6139 9.6139 10.5620 10.5620 k = 0.1875 0.3248 0.3064 ( 4362 PWs) bands (ev): -20.6183 -20.6183 -20.5732 -20.5732 -9.4182 -9.4182 -7.3425 -7.3425 -7.2064 -7.2064 -5.5143 -5.5143 -5.3213 -5.3213 -5.1970 -5.1970 -5.0448 -5.0448 2.1672 2.1672 2.2563 2.2563 2.3958 2.3958 4.1519 4.1519 4.5263 4.5263 5.0846 5.0846 9.1311 9.1311 9.5289 9.5289 9.6417 9.6417 10.5385 10.5385 k = 0.1806 0.3127 0.3064 ( 4360 PWs) bands (ev): -20.6206 -20.6206 -20.5735 -20.5735 -9.4203 -9.4203 -7.3404 -7.3404 -7.1969 -7.1969 -5.5073 -5.5073 -5.3103 -5.3103 -5.1897 -5.1897 -5.0410 -5.0410 2.1752 2.1752 2.2468 2.2468 2.4048 2.4048 4.1166 4.1166 4.5038 4.5038 5.1275 5.1275 9.1109 9.1109 9.5169 9.5169 9.6707 9.6707 10.5174 10.5174 k = 0.1736 0.3007 0.3064 ( 4358 PWs) bands (ev): -20.6230 -20.6230 -20.5739 -20.5739 -9.4224 -9.4224 -7.3385 -7.3385 -7.1871 -7.1871 -5.5011 -5.5011 -5.2982 -5.2982 -5.1820 -5.1820 -5.0369 -5.0369 2.1814 2.1814 2.2379 2.2379 2.4138 2.4138 4.0830 4.0830 4.4799 4.4799 5.1731 5.1731 9.0934 9.0934 9.5081 9.5081 9.7005 9.7005 10.4985 10.4985 k = 0.1667 0.2887 0.3064 ( 4370 PWs) bands (ev): -20.6253 -20.6253 -20.5743 -20.5743 -9.4245 -9.4245 -7.3366 -7.3366 -7.1771 -7.1771 -5.4954 -5.4954 -5.2851 -5.2851 -5.1742 -5.1742 -5.0327 -5.0327 2.1822 2.1822 2.2327 2.2327 2.4226 2.4226 4.0514 4.0514 4.4548 4.4548 5.2212 5.2212 9.0789 9.0789 9.5023 9.5023 9.7311 9.7311 10.4810 10.4810 k = 0.1597 0.2766 0.3064 ( 4370 PWs) bands (ev): -20.6277 -20.6277 -20.5748 -20.5748 -9.4266 -9.4266 -7.3348 -7.3348 -7.1669 -7.1669 -5.4904 -5.4904 -5.2711 -5.2711 -5.1660 -5.1660 -5.0283 -5.0283 2.1745 2.1745 2.2347 2.2347 2.4312 2.4312 4.0221 4.0221 4.4284 4.4284 5.2718 5.2718 9.0677 9.0677 9.4991 9.4991 9.7620 9.7620 10.4610 10.4610 k = 0.1528 0.2646 0.3064 ( 4366 PWs) bands (ev): -20.6300 -20.6300 -20.5753 -20.5753 -9.4287 -9.4287 -7.3331 -7.3331 -7.1566 -7.1566 -5.4860 -5.4860 -5.2564 -5.2564 -5.1575 -5.1575 -5.0238 -5.0238 2.1595 2.1595 2.2424 2.2424 2.4394 2.4394 3.9953 3.9953 4.4007 4.4007 5.3249 5.3249 9.0599 9.0599 9.4980 9.4980 9.7933 9.7933 10.4123 10.4123 k = 0.1458 0.2526 0.3064 ( 4366 PWs) bands (ev): -20.6323 -20.6323 -20.5758 -20.5758 -9.4307 -9.4307 -7.3315 -7.3315 -7.1463 -7.1463 -5.4821 -5.4821 -5.2413 -5.2413 -5.1486 -5.1486 -5.0192 -5.0192 2.1401 2.1401 2.2531 2.2531 2.4473 2.4473 3.9712 3.9712 4.3718 4.3718 5.3804 5.3804 9.0556 9.0556 9.4990 9.4990 9.8247 9.8247 10.3279 10.3279 k = 0.1389 0.2406 0.3064 ( 4366 PWs) bands (ev): -20.6346 -20.6346 -20.5764 -20.5764 -9.4327 -9.4327 -7.3300 -7.3300 -7.1360 -7.1360 -5.4787 -5.4787 -5.2259 -5.2259 -5.1393 -5.1393 -5.0145 -5.0145 2.1178 2.1178 2.2653 2.2653 2.4548 2.4548 3.9497 3.9497 4.3417 4.3417 5.4383 5.4383 9.0547 9.0547 9.5016 9.5016 9.8560 9.8560 10.2404 10.2404 k = 0.1319 0.2285 0.3064 ( 4354 PWs) bands (ev): -20.6368 -20.6368 -20.5770 -20.5770 -9.4347 -9.4347 -7.3286 -7.3286 -7.1258 -7.1258 -5.4756 -5.4756 -5.2107 -5.2107 -5.1296 -5.1296 -5.0098 -5.0098 2.0934 2.0934 2.2784 2.2784 2.4619 2.4619 3.9311 3.9311 4.3107 4.3107 5.4983 5.4983 9.0568 9.0568 9.5055 9.5055 9.8873 9.8873 10.1563 10.1563 k = 0.1250 0.2165 0.3064 ( 4354 PWs) bands (ev): -20.6390 -20.6390 -20.5776 -20.5776 -9.4366 -9.4366 -7.3272 -7.3272 -7.1157 -7.1157 -5.4729 -5.4729 -5.1957 -5.1957 -5.1192 -5.1192 -5.0050 -5.0050 2.0672 2.0672 2.2920 2.2920 2.4685 2.4685 3.9151 3.9151 4.2787 4.2787 5.5604 5.5604 9.0618 9.0618 9.5103 9.5103 9.9183 9.9183 10.0776 10.0776 k = 0.1181 0.2045 0.3064 ( 4346 PWs) bands (ev): -20.6411 -20.6411 -20.5782 -20.5782 -9.4385 -9.4385 -7.3260 -7.3260 -7.1059 -7.1059 -5.4704 -5.4704 -5.1813 -5.1813 -5.1083 -5.1083 -5.0002 -5.0002 2.0397 2.0397 2.3061 2.3061 2.4747 2.4747 3.9018 3.9018 4.2460 4.2460 5.6244 5.6244 9.0691 9.0691 9.5151 9.5151 9.9487 9.9487 10.0063 10.0063 k = 0.1111 0.1925 0.3064 ( 4354 PWs) bands (ev): -20.6431 -20.6431 -20.5788 -20.5788 -9.4403 -9.4403 -7.3248 -7.3248 -7.0963 -7.0963 -5.4683 -5.4683 -5.1677 -5.1677 -5.0967 -5.0967 -4.9955 -4.9955 2.0113 2.0113 2.3204 2.3204 2.4805 2.4805 3.8910 3.8910 4.2128 4.2128 5.6900 5.6900 9.0781 9.0781 9.5186 9.5186 9.9407 9.9407 9.9822 9.9822 k = 0.1042 0.1804 0.3064 ( 4356 PWs) bands (ev): -20.6451 -20.6451 -20.5794 -20.5794 -9.4420 -9.4420 -7.3237 -7.3237 -7.0870 -7.0870 -5.4663 -5.4663 -5.1551 -5.1551 -5.0844 -5.0844 -4.9909 -4.9909 1.9822 1.9822 2.3348 2.3348 2.4860 2.4860 3.8824 3.8824 4.1792 4.1792 5.7571 5.7571 9.0883 9.0883 9.5186 9.5186 9.8902 9.8902 10.0120 10.0120 k = 0.0972 0.1684 0.3064 ( 4352 PWs) bands (ev): -20.6470 -20.6470 -20.5800 -20.5800 -9.4436 -9.4436 -7.3226 -7.3226 -7.0780 -7.0780 -5.4646 -5.4646 -5.1435 -5.1435 -5.0716 -5.0716 -4.9863 -4.9863 1.9528 1.9528 2.3492 2.3492 2.4911 2.4911 3.8760 3.8760 4.1456 4.1456 5.8253 5.8253 9.0990 9.0990 9.5122 9.5122 9.8538 9.8538 10.0422 10.0422 k = 0.0903 0.1564 0.3064 ( 4352 PWs) bands (ev): -20.6488 -20.6488 -20.5806 -20.5806 -9.4452 -9.4452 -7.3217 -7.3217 -7.0695 -7.0695 -5.4630 -5.4630 -5.1330 -5.1330 -5.0585 -5.0585 -4.9819 -4.9819 1.9234 1.9234 2.3633 2.3633 2.4960 2.4960 3.8714 3.8714 4.1123 4.1123 5.8943 5.8943 9.1096 9.1096 9.4969 9.4969 9.8352 9.8352 10.0706 10.0706 k = 0.0833 0.1443 0.3064 ( 4352 PWs) bands (ev): -20.6505 -20.6505 -20.5812 -20.5812 -9.4467 -9.4467 -7.3208 -7.3208 -7.0614 -7.0614 -5.4616 -5.4616 -5.1234 -5.1234 -5.0452 -5.0452 -4.9776 -4.9776 1.8945 1.8945 2.3772 2.3772 2.5007 2.5007 3.8685 3.8685 4.0794 4.0794 5.9636 5.9636 9.1195 9.1195 9.4725 9.4725 9.8346 9.8346 10.0758 10.0758 k = 0.0764 0.1323 0.3064 ( 4352 PWs) bands (ev): -20.6520 -20.6520 -20.5817 -20.5817 -9.4481 -9.4481 -7.3200 -7.3200 -7.0538 -7.0538 -5.4603 -5.4603 -5.1148 -5.1148 -5.0321 -5.0321 -4.9736 -4.9736 1.8664 1.8664 2.3904 2.3904 2.5052 2.5052 3.8668 3.8668 4.0474 4.0474 6.0327 6.0327 9.1285 9.1285 9.4415 9.4415 9.8490 9.8490 9.9835 9.9835 k = 0.0694 0.1203 0.3064 ( 4348 PWs) bands (ev): -20.6535 -20.6535 -20.5823 -20.5823 -9.4494 -9.4494 -7.3192 -7.3192 -7.0467 -7.0467 -5.4592 -5.4592 -5.1070 -5.1070 -5.0194 -5.0194 -4.9697 -4.9697 1.8394 1.8394 2.4030 2.4030 2.5098 2.5098 3.8662 3.8662 4.0166 4.0166 6.1010 6.1010 9.1361 9.1361 9.4072 9.4072 9.8575 9.8575 9.8925 9.8925 k = 0.0625 0.1083 0.3064 ( 4340 PWs) bands (ev): -20.6548 -20.6548 -20.5827 -20.5827 -9.4506 -9.4506 -7.3186 -7.3186 -7.0402 -7.0402 -5.4581 -5.4581 -5.1000 -5.1000 -5.0072 -5.0072 -4.9661 -4.9661 1.8139 1.8139 2.4146 2.4146 2.5144 2.5144 3.8664 3.8664 3.9874 3.9874 6.1678 6.1678 9.1423 9.1423 9.3724 9.3724 9.7617 9.7617 9.9174 9.9174 k = 0.0556 0.0962 0.3064 ( 4330 PWs) bands (ev): -20.6561 -20.6561 -20.5832 -20.5832 -9.4516 -9.4516 -7.3180 -7.3180 -7.0343 -7.0343 -5.4573 -5.4573 -5.0938 -5.0938 -4.9959 -4.9959 -4.9628 -4.9628 1.7902 1.7902 2.4250 2.4250 2.5191 2.5191 3.8671 3.8671 3.9601 3.9601 6.2322 6.2322 9.1472 9.1472 9.3388 9.3388 9.6606 9.6606 9.9593 9.9593 k = 0.0486 0.0842 0.3064 ( 4326 PWs) bands (ev): -20.6572 -20.6572 -20.5836 -20.5836 -9.4526 -9.4526 -7.3174 -7.3174 -7.0291 -7.0291 -5.4565 -5.4565 -5.0883 -5.0883 -4.9855 -4.9855 -4.9598 -4.9598 1.7686 1.7686 2.4342 2.4342 2.5238 2.5238 3.8679 3.8679 3.9354 3.9354 6.2934 6.2934 9.1508 9.1508 9.3074 9.3074 9.5662 9.5662 10.0057 10.0057 k = 0.0417 0.0722 0.3064 ( 4322 PWs) bands (ev): -20.6581 -20.6581 -20.5839 -20.5839 -9.4534 -9.4534 -7.3170 -7.3170 -7.0244 -7.0244 -5.4558 -5.4558 -5.0835 -5.0835 -4.9762 -4.9762 -4.9572 -4.9572 1.7493 1.7493 2.4420 2.4420 2.5286 2.5286 3.8682 3.8682 3.9139 3.9139 6.3501 6.3501 9.1533 9.1533 9.2788 9.2788 9.4808 9.4808 10.0540 10.0540 k = 0.0347 0.0601 0.3064 ( 4334 PWs) bands (ev): -20.6589 -20.6589 -20.5843 -20.5843 -9.4542 -9.4542 -7.3166 -7.3166 -7.0205 -7.0205 -5.4553 -5.4553 -5.0794 -5.0794 -4.9682 -4.9682 -4.9548 -4.9548 1.7325 1.7325 2.4484 2.4484 2.5332 2.5332 3.8667 3.8667 3.8970 3.8970 6.4011 6.4011 9.1549 9.1549 9.2532 9.2532 9.4061 9.4061 10.1017 10.1017 k = 0.0278 0.0481 0.3064 ( 4338 PWs) bands (ev): -20.6596 -20.6596 -20.5845 -20.5845 -9.4548 -9.4548 -7.3163 -7.3163 -7.0172 -7.0172 -5.4548 -5.4548 -5.0761 -5.0761 -4.9616 -4.9616 -4.9528 -4.9528 1.7185 1.7185 2.4535 2.4535 2.5374 2.5374 3.8613 3.8613 3.8871 3.8871 6.4453 6.4453 9.1557 9.1557 9.2301 9.2301 9.3443 9.3443 10.1461 10.1461 k = 0.0208 0.0361 0.3064 ( 4338 PWs) bands (ev): -20.6601 -20.6601 -20.5847 -20.5847 -9.4552 -9.4552 -7.3161 -7.3161 -7.0147 -7.0147 -5.4545 -5.4545 -5.0735 -5.0735 -4.9566 -4.9566 -4.9510 -4.9510 1.7074 1.7074 2.4573 2.4573 2.5411 2.5411 3.8526 3.8526 3.8837 3.8837 6.4814 6.4814 9.1561 9.1561 9.2091 9.2091 9.2974 9.2974 10.1840 10.1840 k = 0.0139 0.0241 0.3064 ( 4346 PWs) bands (ev): -20.6605 -20.6605 -20.5849 -20.5849 -9.4556 -9.4556 -7.3159 -7.3159 -7.0129 -7.0129 -5.4542 -5.4542 -5.0716 -5.0716 -4.9533 -4.9533 -4.9493 -4.9493 1.6995 1.6995 2.4599 2.4599 2.5439 2.5439 3.8447 3.8447 3.8830 3.8830 6.5081 6.5081 9.1562 9.1562 9.1905 9.1905 9.2665 9.2665 10.2115 10.2115 k = 0.0069 0.0120 0.3064 ( 4346 PWs) bands (ev): -20.6607 -20.6607 -20.5849 -20.5849 -9.4558 -9.4558 -7.3158 -7.3158 -7.0118 -7.0118 -5.4541 -5.4541 -5.0705 -5.0705 -4.9518 -4.9518 -4.9480 -4.9480 1.6946 1.6946 2.4614 2.4614 2.5456 2.5456 3.8395 3.8395 3.8829 3.8829 6.5246 6.5246 9.1561 9.1561 9.1771 9.1771 9.2499 9.2499 10.2257 10.2257 k = 0.0000 0.0000 0.3064 ( 4350 PWs) bands (ev): -20.6608 -20.6608 -20.5850 -20.5850 -9.4558 -9.4558 -7.3158 -7.3158 -7.0114 -7.0114 -5.4540 -5.4540 -5.0701 -5.0701 -4.9513 -4.9513 -4.9474 -4.9474 1.6930 1.6930 2.4619 2.4619 2.5462 2.5462 3.8377 3.8377 3.8829 3.8829 6.5301 6.5301 9.1560 9.1560 9.1721 9.1721 9.2447 9.2447 10.2293 10.2293 k = 0.5000 0.2887 0.3064 ( 4372 PWs) bands (ev): -20.5987 -20.5987 -20.5731 -20.5731 -9.4060 -9.4060 -7.3497 -7.3497 -7.2864 -7.2864 -5.5451 -5.5451 -5.4414 -5.4414 -5.1816 -5.1816 -5.1014 -5.1014 1.9813 1.9813 2.2830 2.2830 2.4511 2.4511 4.5323 4.5323 4.5447 4.5447 4.7967 4.7967 8.6382 8.6382 9.8589 9.8589 10.3152 10.3152 10.6439 10.6439 k = 0.5000 0.2887 0.2924 ( 4378 PWs) bands (ev): -20.5988 -20.5988 -20.5731 -20.5731 -9.4060 -9.4060 -7.3499 -7.3499 -7.2861 -7.2861 -5.5450 -5.5450 -5.4416 -5.4416 -5.1821 -5.1821 -5.1008 -5.1008 1.9812 1.9812 2.2830 2.2830 2.4509 2.4509 4.5192 4.5192 4.5578 4.5578 4.7964 4.7964 8.6420 8.6420 9.8603 9.8603 10.3161 10.3161 10.6461 10.6461 k = 0.5000 0.2887 0.2785 ( 4368 PWs) bands (ev): -20.5988 -20.5988 -20.5730 -20.5730 -9.4059 -9.4059 -7.3508 -7.3508 -7.2852 -7.2852 -5.5447 -5.5447 -5.4421 -5.4421 -5.1835 -5.1835 -5.0993 -5.0993 1.9809 1.9809 2.2828 2.2828 2.4504 2.4504 4.5014 4.5014 4.5755 4.5755 4.7958 4.7958 8.6534 8.6534 9.8644 9.8644 10.3186 10.3186 10.6526 10.6526 k = 0.5000 0.2887 0.2646 ( 4368 PWs) bands (ev): -20.5989 -20.5989 -20.5730 -20.5730 -9.4058 -9.4058 -7.3521 -7.3521 -7.2838 -7.2838 -5.5444 -5.5444 -5.4429 -5.4429 -5.1857 -5.1857 -5.0968 -5.0968 1.9805 1.9805 2.2825 2.2825 2.4496 2.4496 4.4833 4.4833 4.5933 4.5933 4.7946 4.7946 8.6723 8.6723 9.8712 9.8712 10.3227 10.3227 10.6634 10.6634 k = 0.5000 0.2887 0.2507 ( 4368 PWs) bands (ev): -20.5989 -20.5989 -20.5729 -20.5729 -9.4057 -9.4057 -7.3539 -7.3539 -7.2820 -7.2820 -5.5439 -5.5439 -5.4439 -5.4439 -5.1888 -5.1888 -5.0935 -5.0935 1.9799 1.9799 2.2822 2.2822 2.4485 2.4485 4.4653 4.4653 4.6110 4.6110 4.7931 4.7931 8.6985 8.6985 9.8805 9.8805 10.3281 10.3281 10.6788 10.6788 k = 0.5000 0.2887 0.2367 ( 4376 PWs) bands (ev): -20.5990 -20.5990 -20.5728 -20.5728 -9.4056 -9.4056 -7.3560 -7.3560 -7.2797 -7.2797 -5.5433 -5.5433 -5.4450 -5.4450 -5.1926 -5.1926 -5.0895 -5.0895 1.9791 1.9791 2.2819 2.2819 2.4472 2.4472 4.4474 4.4474 4.6284 4.6284 4.7912 4.7912 8.7319 8.7319 9.8923 9.8923 10.3345 10.3345 10.6987 10.6987 k = 0.5000 0.2887 0.2228 ( 4372 PWs) bands (ev): -20.5992 -20.5992 -20.5726 -20.5726 -9.4054 -9.4054 -7.3583 -7.3583 -7.2773 -7.2773 -5.5428 -5.5428 -5.4461 -5.4461 -5.1971 -5.1971 -5.0848 -5.0848 1.9780 1.9780 2.2816 2.2816 2.4456 2.4456 4.4298 4.4298 4.6454 4.6454 4.7890 4.7890 8.7723 8.7723 9.9064 9.9064 10.3417 10.3417 10.7232 10.7232 k = 0.5000 0.2887 0.2089 ( 4378 PWs) bands (ev): -20.5993 -20.5993 -20.5725 -20.5725 -9.4052 -9.4052 -7.3608 -7.3608 -7.2746 -7.2746 -5.5424 -5.5424 -5.4469 -5.4469 -5.2022 -5.2022 -5.0798 -5.0798 1.9767 1.9767 2.2814 2.2814 2.4438 2.4438 4.4126 4.4126 4.6620 4.6620 4.7866 4.7866 8.8195 8.8195 9.9226 9.9226 10.3492 10.3492 10.7524 10.7524 k = 0.5000 0.2887 0.1950 ( 4378 PWs) bands (ev): -20.5995 -20.5995 -20.5724 -20.5724 -9.4049 -9.4049 -7.3634 -7.3634 -7.2718 -7.2718 -5.5422 -5.5422 -5.4474 -5.4474 -5.2078 -5.2078 -5.0744 -5.0744 1.9752 1.9752 2.2812 2.2812 2.4419 2.4419 4.3958 4.3958 4.6781 4.6781 4.7840 4.7840 8.8730 8.8730 9.9407 9.9407 10.3566 10.3566 10.7862 10.7862 k = 0.5000 0.2887 0.1810 ( 4366 PWs) bands (ev): -20.5996 -20.5996 -20.5722 -20.5722 -9.4047 -9.4047 -7.3661 -7.3661 -7.2689 -7.2689 -5.5421 -5.5421 -5.4475 -5.4475 -5.2139 -5.2139 -5.0688 -5.0688 1.9734 1.9734 2.2813 2.2813 2.4398 2.4398 4.3796 4.3796 4.6936 4.6936 4.7813 4.7813 8.9326 8.9326 9.9603 9.9603 10.3636 10.3636 10.8246 10.8246 k = 0.5000 0.2887 0.1671 ( 4362 PWs) bands (ev): -20.5998 -20.5998 -20.5720 -20.5720 -9.4044 -9.4044 -7.3687 -7.3687 -7.2661 -7.2661 -5.5424 -5.5424 -5.4470 -5.4470 -5.2204 -5.2204 -5.0631 -5.0631 1.9713 1.9713 2.2815 2.2815 2.4377 2.4377 4.3640 4.3640 4.7083 4.7083 4.7786 4.7786 8.9978 8.9978 9.9811 9.9811 10.3697 10.3697 10.8674 10.8674 k = 0.5000 0.2887 0.1532 ( 4362 PWs) bands (ev): -20.6000 -20.6000 -20.5719 -20.5719 -9.4041 -9.4041 -7.3713 -7.3713 -7.2633 -7.2633 -5.5430 -5.5430 -5.4458 -5.4458 -5.2271 -5.2271 -5.0575 -5.0575 1.9691 1.9691 2.2819 2.2819 2.4356 2.4356 4.3491 4.3491 4.7221 4.7221 4.7759 4.7759 9.0682 9.0682 10.0028 10.0028 10.3744 10.3744 10.9142 10.9142 k = 0.5000 0.2887 0.1393 ( 4370 PWs) bands (ev): -20.6001 -20.6001 -20.5717 -20.5717 -9.4039 -9.4039 -7.3737 -7.3737 -7.2605 -7.2605 -5.5438 -5.5438 -5.4441 -5.4441 -5.2341 -5.2341 -5.0520 -5.0520 1.9667 1.9667 2.2824 2.2824 2.4335 2.4335 4.3351 4.3351 4.7349 4.7349 4.7736 4.7736 9.1433 9.1433 10.0249 10.0249 10.3772 10.3772 10.9647 10.9647 k = 0.5000 0.2887 0.1253 ( 4366 PWs) bands (ev): -20.6003 -20.6003 -20.5715 -20.5715 -9.4036 -9.4036 -7.3761 -7.3761 -7.2580 -7.2580 -5.5449 -5.5449 -5.4417 -5.4417 -5.2412 -5.2412 -5.0467 -5.0467 1.9642 1.9642 2.2832 2.2832 2.4314 2.4314 4.3221 4.3221 4.7461 4.7461 4.7719 4.7719 9.2224 9.2224 10.0470 10.0470 10.3774 10.3774 11.0184 11.0184 k = 0.5000 0.2887 0.1114 ( 4368 PWs) bands (ev): -20.6004 -20.6004 -20.5714 -20.5714 -9.4034 -9.4034 -7.3783 -7.3783 -7.2556 -7.2556 -5.5462 -5.5462 -5.4388 -5.4388 -5.2483 -5.2483 -5.0417 -5.0417 1.9616 1.9616 2.2840 2.2840 2.4295 2.4295 4.3102 4.3102 4.7546 4.7546 4.7721 4.7721 9.3048 9.3048 10.0685 10.0685 10.3745 10.3745 11.0745 11.0745 k = 0.5000 0.2887 0.0975 ( 4368 PWs) bands (ev): -20.6006 -20.6006 -20.5713 -20.5713 -9.4031 -9.4031 -7.3802 -7.3802 -7.2534 -7.2534 -5.5476 -5.5476 -5.4356 -5.4356 -5.2553 -5.2553 -5.0372 -5.0372 1.9592 1.9592 2.2849 2.2849 2.4277 2.4277 4.2993 4.2993 4.7583 4.7583 4.7761 4.7761 9.3897 9.3897 10.0888 10.0888 10.3677 10.3677 11.1323 11.1323 k = 0.5000 0.2887 0.0836 ( 4376 PWs) bands (ev): -20.6007 -20.6007 -20.5711 -20.5711 -9.4029 -9.4029 -7.3820 -7.3820 -7.2514 -7.2514 -5.5489 -5.5489 -5.4321 -5.4321 -5.2619 -5.2619 -5.0331 -5.0331 1.9568 1.9568 2.2858 2.2858 2.4261 2.4261 4.2898 4.2898 4.7584 4.7584 4.7827 4.7827 9.4759 9.4759 10.1072 10.1072 10.3563 10.3563 11.1905 11.1905 k = 0.5000 0.2887 0.0696 ( 4372 PWs) bands (ev): -20.6008 -20.6008 -20.5710 -20.5710 -9.4027 -9.4027 -7.3836 -7.3836 -7.2497 -7.2497 -5.5503 -5.5503 -5.4286 -5.4286 -5.2681 -5.2681 -5.0295 -5.0295 1.9546 1.9546 2.2867 2.2867 2.4246 2.4246 4.2815 4.2815 4.7574 4.7574 4.7895 4.7895 9.5621 9.5621 10.1228 10.1228 10.3400 10.3400 11.2475 11.2475 k = 0.5000 0.2887 0.0557 ( 4376 PWs) bands (ev): -20.6009 -20.6009 -20.5709 -20.5709 -9.4026 -9.4026 -7.3848 -7.3848 -7.2483 -7.2483 -5.5514 -5.5514 -5.4253 -5.4253 -5.2736 -5.2736 -5.0265 -5.0265 1.9528 1.9528 2.2875 2.2875 2.4234 2.4234 4.2747 4.2747 4.7563 4.7563 4.7955 4.7955 9.6464 9.6464 10.1346 10.1346 10.3189 10.3189 11.3013 11.3013 k = 0.5000 0.2887 0.0418 ( 4370 PWs) bands (ev): -20.6010 -20.6010 -20.5709 -20.5709 -9.4024 -9.4024 -7.3858 -7.3858 -7.2471 -7.2471 -5.5524 -5.5524 -5.4223 -5.4223 -5.2783 -5.2783 -5.0241 -5.0241 1.9512 1.9512 2.2882 2.2882 2.4225 2.4225 4.2693 4.2693 4.7552 4.7552 4.8003 4.8003 9.7257 9.7257 10.1408 10.1408 10.2949 10.2949 11.3492 11.3492 k = 0.5000 0.2887 0.0279 ( 4376 PWs) bands (ev): -20.6010 -20.6010 -20.5708 -20.5708 -9.4023 -9.4023 -7.3866 -7.3866 -7.2463 -7.2463 -5.5531 -5.5531 -5.4200 -5.4200 -5.2818 -5.2818 -5.0224 -5.0224 1.9501 1.9501 2.2887 2.2887 2.4218 2.4218 4.2654 4.2654 4.7544 4.7544 4.8038 4.8038 9.7955 9.7955 10.1395 10.1395 10.2722 10.2722 11.3881 11.3881 k = 0.5000 0.2887 0.0139 ( 4366 PWs) bands (ev): -20.6011 -20.6011 -20.5708 -20.5708 -9.4023 -9.4023 -7.3870 -7.3870 -7.2458 -7.2458 -5.5536 -5.5536 -5.4185 -5.4185 -5.2840 -5.2840 -5.0213 -5.0213 1.9494 1.9494 2.2891 2.2891 2.4214 2.4214 4.2631 4.2631 4.7539 4.7539 4.8059 4.8059 9.8470 9.8470 10.1317 10.1317 10.2567 10.2567 11.4151 11.4151 k = 0.5000 0.2887-0.0000 ( 4354 PWs) bands (ev): -20.6011 -20.6011 -20.5708 -20.5708 -9.4023 -9.4023 -7.3872 -7.3872 -7.2456 -7.2456 -5.5537 -5.5537 -5.4180 -5.4180 -5.2847 -5.2847 -5.0210 -5.0210 1.9491 1.9491 2.2892 2.2892 2.4212 2.4212 4.2623 4.2623 4.7538 4.7538 4.8066 4.8066 9.8671 9.8671 10.1264 10.1264 10.2515 10.2515 11.4270 11.4270 k = 0.3333 0.5774-0.0000 ( 4395 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3945 -9.3945 -7.3785 -7.3785 -7.2715 -7.2715 -5.5589 -5.5589 -5.3767 -5.3767 -5.2936 -5.2936 -5.2154 -5.2154 2.1808 2.1808 2.2137 2.2137 2.3717 2.3717 4.6090 4.6090 4.6562 4.6562 4.7893 4.7893 9.5906 9.5906 9.6151 9.6151 10.2403 10.2403 11.3416 11.3416 k = 0.3333 0.5774 0.0139 ( 4395 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3945 -9.3945 -7.3786 -7.3786 -7.2716 -7.2716 -5.5595 -5.5595 -5.3766 -5.3766 -5.2941 -5.2941 -5.2142 -5.2142 2.1805 2.1805 2.2135 2.2135 2.3715 2.3715 4.6092 4.6092 4.6563 4.6563 4.7895 4.7895 9.5901 9.5901 9.6145 9.6145 10.2421 10.2421 11.3370 11.3370 k = 0.3333 0.5774 0.0279 ( 4404 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3944 -9.3944 -7.3788 -7.3788 -7.2718 -7.2718 -5.5612 -5.5612 -5.3763 -5.3763 -5.2953 -5.2953 -5.2106 -5.2106 2.1796 2.1796 2.2130 2.2130 2.3711 2.3711 4.6097 4.6097 4.6567 4.6567 4.7902 4.7902 9.5887 9.5887 9.6128 9.6128 10.2477 10.2477 11.3238 11.3238 k = 0.3333 0.5774 0.0418 ( 4404 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3943 -9.3943 -7.3791 -7.3791 -7.2723 -7.2723 -5.5640 -5.5640 -5.3757 -5.3757 -5.2971 -5.2971 -5.2051 -5.2051 2.1782 2.1782 2.2121 2.2121 2.3704 2.3704 4.6106 4.6106 4.6573 4.6573 4.7914 4.7914 9.5864 9.5864 9.6099 9.6099 10.2568 10.2568 11.3029 11.3029 k = 0.3333 0.5774 0.0557 ( 4404 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3942 -9.3942 -7.3795 -7.3795 -7.2730 -7.2730 -5.5677 -5.5677 -5.3749 -5.3749 -5.2991 -5.2991 -5.1980 -5.1980 2.1762 2.1762 2.2109 2.2109 2.3695 2.3695 4.6119 4.6119 4.6582 4.6582 4.7931 4.7931 9.5831 9.5831 9.6059 9.6059 10.2693 10.2693 11.2758 11.2758 k = 0.3333 0.5774 0.0696 ( 4410 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3940 -9.3940 -7.3800 -7.3800 -7.2738 -7.2738 -5.5723 -5.5723 -5.3740 -5.3740 -5.3011 -5.3011 -5.1898 -5.1898 2.1737 2.1737 2.2094 2.2094 2.3684 2.3684 4.6135 4.6135 4.6592 4.6592 4.7951 4.7951 9.5789 9.5789 9.6007 9.6007 10.2849 10.2849 11.2442 11.2442 k = 0.3333 0.5774 0.0836 ( 4398 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3937 -9.3937 -7.3806 -7.3806 -7.2747 -7.2747 -5.5777 -5.5777 -5.3728 -5.3728 -5.3028 -5.3028 -5.1808 -5.1808 2.1708 2.1708 2.2077 2.2077 2.3671 2.3671 4.6154 4.6154 4.6605 4.6605 4.7976 4.7976 9.5737 9.5737 9.5944 9.5944 10.3033 10.3033 11.2101 11.2101 k = 0.3333 0.5774 0.0975 ( 4398 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3935 -9.3935 -7.3812 -7.3812 -7.2758 -7.2758 -5.5836 -5.5836 -5.3715 -5.3715 -5.3042 -5.3042 -5.1713 -5.1713 2.1676 2.1676 2.2057 2.2057 2.3655 2.3655 4.6175 4.6175 4.6620 4.6620 4.8003 4.8003 9.5676 9.5676 9.5870 9.5870 10.3240 10.3240 11.1753 11.1753 k = 0.3333 0.5774 0.1114 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3932 -9.3932 -7.3820 -7.3820 -7.2769 -7.2769 -5.5899 -5.5899 -5.3701 -5.3701 -5.3053 -5.3053 -5.1615 -5.1615 2.1640 2.1640 2.2035 2.2035 2.3639 2.3639 4.6198 4.6198 4.6635 4.6635 4.8034 4.8034 9.5606 9.5606 9.5786 9.5786 10.3462 10.3462 11.1417 11.1417 k = 0.3333 0.5774 0.1253 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3929 -9.3929 -7.3827 -7.3827 -7.2782 -7.2782 -5.5964 -5.5964 -5.3686 -5.3686 -5.3060 -5.3060 -5.1517 -5.1517 2.1601 2.1601 2.2011 2.2011 2.3621 2.3621 4.6223 4.6223 4.6652 4.6652 4.8066 4.8066 9.5527 9.5527 9.5693 9.5693 10.3692 10.3692 11.1113 11.1113 k = 0.3333 0.5774 0.1393 ( 4365 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3926 -9.3926 -7.3836 -7.3836 -7.2795 -7.2795 -5.6031 -5.6031 -5.3671 -5.3671 -5.3063 -5.3063 -5.1420 -5.1420 2.1561 2.1561 2.1987 2.1987 2.3603 2.3603 4.6249 4.6249 4.6670 4.6670 4.8100 4.8100 9.5442 9.5442 9.5591 9.5591 10.3918 10.3918 11.0859 11.0859 k = 0.3333 0.5774 0.1532 ( 4371 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3923 -9.3923 -7.3844 -7.3844 -7.2808 -7.2808 -5.6097 -5.6097 -5.3655 -5.3655 -5.3064 -5.3064 -5.1326 -5.1326 2.1521 2.1521 2.1962 2.1962 2.3584 2.3584 4.6276 4.6276 4.6688 4.6688 4.8134 4.8134 9.5352 9.5352 9.5485 9.5485 10.4126 10.4126 11.0677 11.0677 k = 0.3333 0.5774 0.1671 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3920 -9.3920 -7.3852 -7.3852 -7.2821 -7.2821 -5.6162 -5.6162 -5.3639 -5.3639 -5.3062 -5.3062 -5.1236 -5.1236 2.1480 2.1480 2.1938 2.1938 2.3565 2.3565 4.6302 4.6302 4.6706 4.6706 4.8168 4.8168 9.5258 9.5258 9.5374 9.5374 10.4305 10.4305 11.0584 11.0584 k = 0.3333 0.5774 0.1810 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3917 -9.3917 -7.3860 -7.3860 -7.2834 -7.2834 -5.6223 -5.6223 -5.3623 -5.3623 -5.3059 -5.3059 -5.1151 -5.1151 2.1440 2.1440 2.1913 2.1913 2.3547 2.3547 4.6329 4.6329 4.6724 4.6724 4.8202 4.8202 9.5163 9.5163 9.5263 9.5263 10.4441 10.4441 11.0597 11.0597 k = 0.3333 0.5774 0.1950 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3914 -9.3914 -7.3868 -7.3868 -7.2847 -7.2847 -5.6281 -5.6281 -5.3608 -5.3608 -5.3054 -5.3054 -5.1073 -5.1073 2.1402 2.1402 2.1890 2.1890 2.3529 2.3529 4.6354 4.6354 4.6741 4.6741 4.8234 4.8234 9.5069 9.5069 9.5153 9.5153 10.4529 10.4529 11.0725 11.0725 k = 0.3333 0.5774 0.2089 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3911 -9.3911 -7.3875 -7.3875 -7.2858 -7.2858 -5.6334 -5.6334 -5.3594 -5.3594 -5.3049 -5.3049 -5.1001 -5.1001 2.1367 2.1367 2.1868 2.1868 2.3513 2.3513 4.6378 4.6378 4.6757 4.6757 4.8264 4.8264 9.4979 9.4979 9.5049 9.5049 10.4569 10.4569 11.0967 11.0967 k = 0.3333 0.5774 0.2228 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3909 -9.3909 -7.3882 -7.3882 -7.2869 -7.2869 -5.6381 -5.6381 -5.3582 -5.3582 -5.3043 -5.3043 -5.0938 -5.0938 2.1334 2.1334 2.1849 2.1849 2.3497 2.3497 4.6399 4.6399 4.6771 4.6771 4.8292 4.8292 9.4894 9.4894 9.4951 9.4951 10.4569 10.4569 11.1316 11.1316 k = 0.3333 0.5774 0.2367 ( 4401 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3907 -9.3907 -7.3888 -7.3888 -7.2878 -7.2878 -5.6422 -5.6422 -5.3570 -5.3570 -5.3038 -5.3038 -5.0883 -5.0883 2.1306 2.1306 2.1831 2.1831 2.3484 2.3484 4.6418 4.6418 4.6784 4.6784 4.8316 4.8316 9.4818 9.4818 9.4864 9.4864 10.4542 10.4542 11.1756 11.1756 k = 0.3333 0.5774 0.2507 ( 4389 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3905 -9.3905 -7.3893 -7.3893 -7.2886 -7.2886 -5.6457 -5.6457 -5.3561 -5.3561 -5.3033 -5.3033 -5.0837 -5.0837 2.1282 2.1282 2.1816 2.1816 2.3473 2.3473 4.6435 4.6435 4.6795 4.6795 4.8337 4.8337 9.4753 9.4753 9.4788 9.4788 10.4500 10.4500 11.2269 11.2269 k = 0.3333 0.5774 0.2646 ( 4398 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3903 -9.3903 -7.3897 -7.3897 -7.2893 -7.2893 -5.6484 -5.6484 -5.3553 -5.3553 -5.3028 -5.3028 -5.0801 -5.0801 2.1262 2.1262 2.1804 2.1804 2.3464 2.3464 4.6447 4.6447 4.6804 4.6804 4.8353 4.8353 9.4700 9.4700 9.4728 9.4728 10.4455 10.4455 11.2828 11.2828 k = 0.3333 0.5774 0.2785 ( 4386 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3902 -9.3902 -7.3900 -7.3900 -7.2897 -7.2897 -5.6504 -5.6504 -5.3548 -5.3548 -5.3025 -5.3025 -5.0775 -5.0775 2.1248 2.1248 2.1796 2.1796 2.3457 2.3457 4.6457 4.6457 4.6810 4.6810 4.8365 4.8365 9.4661 9.4661 9.4683 9.4683 10.4417 10.4417 11.3393 11.3393 k = 0.3333 0.5774 0.2924 ( 4380 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3902 -9.3902 -7.3901 -7.3901 -7.2900 -7.2900 -5.6515 -5.6515 -5.3544 -5.3544 -5.3023 -5.3023 -5.0759 -5.0759 2.1240 2.1240 2.1790 2.1790 2.3453 2.3453 4.6463 4.6463 4.6814 4.6814 4.8373 4.8373 9.4637 9.4637 9.4656 9.4656 10.4391 10.4391 11.3879 11.3879 k = 0.3333 0.5774 0.3064 ( 4368 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3901 -9.3901 -7.3902 -7.3902 -7.2901 -7.2901 -5.6519 -5.6519 -5.3543 -5.3543 -5.3023 -5.3023 -5.0754 -5.0754 2.1237 2.1237 2.1789 2.1789 2.3452 2.3452 4.6465 4.6465 4.6816 4.6816 4.8375 4.8375 9.4629 9.4629 9.4647 9.4647 10.4383 10.4383 11.4096 11.4096 Writing output data file Ba2H3Cl.save init_run : 0.27s CPU 0.39s WALL ( 1 calls) electrons : 93.42s CPU 95.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 93.41s CPU 95.07s 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 : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 301 calls) cegterg : 86.74s CPU 88.04s WALL ( 424 calls) Called by sum_band: Called by *egterg: h_psi : 47.67s CPU 48.78s WALL ( 6888 calls) s_psi : 2.84s CPU 2.76s WALL ( 6888 calls) g_psi : 0.17s CPU 0.17s WALL ( 6163 calls) cdiaghg : 31.33s CPU 31.82s WALL ( 6464 calls) cegterg:over : 3.20s CPU 3.33s WALL ( 6163 calls) cegterg:upda : 3.16s CPU 3.08s WALL ( 6163 calls) cegterg:last : 1.63s CPU 1.64s WALL ( 1125 calls) cdiaghg:chol : 1.64s CPU 1.78s WALL ( 6464 calls) cdiaghg:inve : 1.07s CPU 0.97s WALL ( 6464 calls) cdiaghg:para : 1.72s CPU 1.81s WALL ( 12928 calls) Called by h_psi: h_psi:vloc : 41.80s CPU 42.45s WALL ( 6888 calls) h_psi:vnl : 5.72s CPU 6.18s WALL ( 6888 calls) add_vuspsi : 3.12s CPU 3.21s WALL ( 6888 calls) General routines calbec : 2.59s CPU 2.95s WALL ( 6888 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.36s CPU 40.12s WALL ( 520696 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.16s WALL ( 602 calls) Parallel routines fft_scatter : 14.44s CPU 14.51s WALL ( 520719 calls) PWSCF : 1m45.59s CPU 1m54.74s WALL This run was terminated on: 14: 8:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=