Program PWSCF v.5.4.0 starts on 20Mar2017 at 19:48:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Ba2H3I.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 12 3 750 554 83 Max 17 13 4 758 575 94 Sum 1123 925 265 54199 40747 6371 bravais-lattice index = 14 lattice parameter (alat) = 8.5389 a.u. unit-cell volume = 968.6881 (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 = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.538916 celldm(2)= 1.000000 celldm(3)= 1.796574 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 1.796574 ) 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 0.556615 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 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= 293 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0034130 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0034130 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0034130 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0034130 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0034130 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0034130 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0034130 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0034130 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0034130 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0034130 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0034130 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0034130 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0034130 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0034130 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0034130 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0034130 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0034130 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0034130 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0034130 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0034130 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0034130 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0034130 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0034130 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0034130 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0034130 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0034130 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0034130 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0034130 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0034130 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0034130 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0034130 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0034130 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0034130 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0034130 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0034130 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0034130 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0034130 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0034130 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0034130 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0034130 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034130 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034130 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0034130 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0034130 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0034130 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0034130 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0034130 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0034130 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0034130 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0034130 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0034130 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0034130 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0034130 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0034130 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0034130 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0034130 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0034130 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0034130 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0034130 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0034130 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0034130 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0034130 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0034130 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0034130 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0034130 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034130 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034130 k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0034130 k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0034130 k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0034130 k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0034130 k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0034130 k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0034130 k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0034130 k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0034130 k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0034130 k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0034130 k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0034130 k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0034130 k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0034130 k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0034130 k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0034130 k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0034130 k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0034130 k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0034130 k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0034130 k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0034130 k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0034130 k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0034130 k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0034130 k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0034130 k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0034130 k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0034130 k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0034130 k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0034130 k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0034130 k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0034130 k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0034130 k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0034130 k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0034130 k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0034130 k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0034130 k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0034130 k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0034130 k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0034130 k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0034130 k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0034130 k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0034130 k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0034130 k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0034130 k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0034130 k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0034130 k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0034130 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 117) = ( 0.0000000 0.0000000 0.0139154), wk = 0.0034130 k( 118) = ( 0.0000000 0.0000000 0.0278307), wk = 0.0034130 k( 119) = ( 0.0000000 0.0000000 0.0417461), wk = 0.0034130 k( 120) = ( 0.0000000 0.0000000 0.0556615), wk = 0.0034130 k( 121) = ( 0.0000000 0.0000000 0.0695769), wk = 0.0034130 k( 122) = ( 0.0000000 0.0000000 0.0834922), wk = 0.0034130 k( 123) = ( 0.0000000 0.0000000 0.0974076), wk = 0.0034130 k( 124) = ( 0.0000000 0.0000000 0.1113230), wk = 0.0034130 k( 125) = ( 0.0000000 0.0000000 0.1252384), wk = 0.0034130 k( 126) = ( 0.0000000 0.0000000 0.1391537), wk = 0.0034130 k( 127) = ( 0.0000000 0.0000000 0.1530691), wk = 0.0034130 k( 128) = ( 0.0000000 0.0000000 0.1669845), wk = 0.0034130 k( 129) = ( 0.0000000 0.0000000 0.1808999), wk = 0.0034130 k( 130) = ( 0.0000000 0.0000000 0.1948152), wk = 0.0034130 k( 131) = ( 0.0000000 0.0000000 0.2087306), wk = 0.0034130 k( 132) = ( 0.0000000 0.0000000 0.2226460), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.2365613), wk = 0.0034130 k( 134) = ( 0.0000000 0.0000000 0.2504767), wk = 0.0034130 k( 135) = ( 0.0000000 0.0000000 0.2643921), wk = 0.0034130 k( 136) = ( 0.0000000 0.0000000 0.2783075), wk = 0.0034130 k( 137) = ( 0.0000000 0.0000000 0.2783075), wk = 0.0034130 k( 138) = ( 0.0121951 0.0070409 0.2783075), wk = 0.0034130 k( 139) = ( 0.0243902 0.0140817 0.2783075), wk = 0.0034130 k( 140) = ( 0.0365854 0.0211226 0.2783075), wk = 0.0034130 k( 141) = ( 0.0487805 0.0281634 0.2783075), wk = 0.0034130 k( 142) = ( 0.0609756 0.0352043 0.2783075), wk = 0.0034130 k( 143) = ( 0.0731707 0.0422451 0.2783075), wk = 0.0034130 k( 144) = ( 0.0853658 0.0492860 0.2783075), wk = 0.0034130 k( 145) = ( 0.0975610 0.0563269 0.2783075), wk = 0.0034130 k( 146) = ( 0.1097561 0.0633677 0.2783075), wk = 0.0034130 k( 147) = ( 0.1219512 0.0704086 0.2783075), wk = 0.0034130 k( 148) = ( 0.1341463 0.0774494 0.2783075), wk = 0.0034130 k( 149) = ( 0.1463415 0.0844903 0.2783075), wk = 0.0034130 k( 150) = ( 0.1585366 0.0915311 0.2783075), wk = 0.0034130 k( 151) = ( 0.1707317 0.0985720 0.2783075), wk = 0.0034130 k( 152) = ( 0.1829268 0.1056129 0.2783075), wk = 0.0034130 k( 153) = ( 0.1951219 0.1126537 0.2783075), wk = 0.0034130 k( 154) = ( 0.2073171 0.1196946 0.2783075), wk = 0.0034130 k( 155) = ( 0.2195122 0.1267354 0.2783075), wk = 0.0034130 k( 156) = ( 0.2317073 0.1337763 0.2783075), wk = 0.0034130 k( 157) = ( 0.2439024 0.1408171 0.2783075), wk = 0.0034130 k( 158) = ( 0.2560976 0.1478580 0.2783075), wk = 0.0034130 k( 159) = ( 0.2682927 0.1548989 0.2783075), wk = 0.0034130 k( 160) = ( 0.2804878 0.1619397 0.2783075), wk = 0.0034130 k( 161) = ( 0.2926829 0.1689806 0.2783075), wk = 0.0034130 k( 162) = ( 0.3048781 0.1760214 0.2783075), wk = 0.0034130 k( 163) = ( 0.3170732 0.1830623 0.2783075), wk = 0.0034130 k( 164) = ( 0.3292683 0.1901031 0.2783075), wk = 0.0034130 k( 165) = ( 0.3414634 0.1971440 0.2783075), wk = 0.0034130 k( 166) = ( 0.3536585 0.2041849 0.2783075), wk = 0.0034130 k( 167) = ( 0.3658537 0.2112257 0.2783075), wk = 0.0034130 k( 168) = ( 0.3780488 0.2182666 0.2783075), wk = 0.0034130 k( 169) = ( 0.3902439 0.2253074 0.2783075), wk = 0.0034130 k( 170) = ( 0.4024390 0.2323483 0.2783075), wk = 0.0034130 k( 171) = ( 0.4146341 0.2393891 0.2783075), wk = 0.0034130 k( 172) = ( 0.4268293 0.2464300 0.2783075), wk = 0.0034130 k( 173) = ( 0.4390244 0.2534708 0.2783075), wk = 0.0034130 k( 174) = ( 0.4512195 0.2605117 0.2783075), wk = 0.0034130 k( 175) = ( 0.4634146 0.2675526 0.2783075), wk = 0.0034130 k( 176) = ( 0.4756098 0.2745934 0.2783075), wk = 0.0034130 k( 177) = ( 0.4878049 0.2816343 0.2783075), wk = 0.0034130 k( 178) = ( 0.5000000 0.2886751 0.2783075), wk = 0.0034130 k( 179) = ( 0.5000000 0.2886751 0.2783075), wk = 0.0034130 k( 180) = ( 0.4930556 0.3007033 0.2783075), wk = 0.0034130 k( 181) = ( 0.4861111 0.3127314 0.2783075), wk = 0.0034130 k( 182) = ( 0.4791667 0.3247595 0.2783075), wk = 0.0034130 k( 183) = ( 0.4722222 0.3367877 0.2783075), wk = 0.0034130 k( 184) = ( 0.4652778 0.3488158 0.2783075), wk = 0.0034130 k( 185) = ( 0.4583333 0.3608439 0.2783075), wk = 0.0034130 k( 186) = ( 0.4513889 0.3728720 0.2783075), wk = 0.0034130 k( 187) = ( 0.4444444 0.3849002 0.2783075), wk = 0.0034130 k( 188) = ( 0.4375000 0.3969283 0.2783075), wk = 0.0034130 k( 189) = ( 0.4305556 0.4089564 0.2783075), wk = 0.0034130 k( 190) = ( 0.4236111 0.4209846 0.2783075), wk = 0.0034130 k( 191) = ( 0.4166667 0.4330127 0.2783075), wk = 0.0034130 k( 192) = ( 0.4097222 0.4450408 0.2783075), wk = 0.0034130 k( 193) = ( 0.4027778 0.4570690 0.2783075), wk = 0.0034130 k( 194) = ( 0.3958333 0.4690971 0.2783075), wk = 0.0034130 k( 195) = ( 0.3888889 0.4811252 0.2783075), wk = 0.0034130 k( 196) = ( 0.3819444 0.4931534 0.2783075), wk = 0.0034130 k( 197) = ( 0.3750000 0.5051815 0.2783075), wk = 0.0034130 k( 198) = ( 0.3680556 0.5172096 0.2783075), wk = 0.0034130 k( 199) = ( 0.3611111 0.5292377 0.2783075), wk = 0.0034130 k( 200) = ( 0.3541667 0.5412659 0.2783075), wk = 0.0034130 k( 201) = ( 0.3472222 0.5532940 0.2783075), wk = 0.0034130 k( 202) = ( 0.3402778 0.5653221 0.2783075), wk = 0.0034130 k( 203) = ( 0.3333333 0.5773503 0.2783075), wk = 0.0034130 k( 204) = ( 0.3333333 0.5773503 0.2783075), wk = 0.0034130 k( 205) = ( 0.3262411 0.5650662 0.2783075), wk = 0.0034130 k( 206) = ( 0.3191489 0.5527822 0.2783075), wk = 0.0034130 k( 207) = ( 0.3120567 0.5404981 0.2783075), wk = 0.0034130 k( 208) = ( 0.3049645 0.5282141 0.2783075), wk = 0.0034130 k( 209) = ( 0.2978723 0.5159300 0.2783075), wk = 0.0034130 k( 210) = ( 0.2907801 0.5036460 0.2783075), wk = 0.0034130 k( 211) = ( 0.2836879 0.4913619 0.2783075), wk = 0.0034130 k( 212) = ( 0.2765957 0.4790779 0.2783075), wk = 0.0034130 k( 213) = ( 0.2695035 0.4667938 0.2783075), wk = 0.0034130 k( 214) = ( 0.2624113 0.4545098 0.2783075), wk = 0.0034130 k( 215) = ( 0.2553191 0.4422257 0.2783075), wk = 0.0034130 k( 216) = ( 0.2482270 0.4299417 0.2783075), wk = 0.0034130 k( 217) = ( 0.2411348 0.4176576 0.2783075), wk = 0.0034130 k( 218) = ( 0.2340425 0.4053736 0.2783075), wk = 0.0034130 k( 219) = ( 0.2269503 0.3930895 0.2783075), wk = 0.0034130 k( 220) = ( 0.2198582 0.3808055 0.2783075), wk = 0.0034130 k( 221) = ( 0.2127660 0.3685215 0.2783075), wk = 0.0034130 k( 222) = ( 0.2056738 0.3562374 0.2783075), wk = 0.0034130 k( 223) = ( 0.1985816 0.3439534 0.2783075), wk = 0.0034130 k( 224) = ( 0.1914894 0.3316693 0.2783075), wk = 0.0034130 k( 225) = ( 0.1843972 0.3193852 0.2783075), wk = 0.0034130 k( 226) = ( 0.1773050 0.3071012 0.2783075), wk = 0.0034130 k( 227) = ( 0.1702128 0.2948172 0.2783075), wk = 0.0034130 k( 228) = ( 0.1631206 0.2825331 0.2783075), wk = 0.0034130 k( 229) = ( 0.1560284 0.2702491 0.2783075), wk = 0.0034130 k( 230) = ( 0.1489362 0.2579650 0.2783075), wk = 0.0034130 k( 231) = ( 0.1418440 0.2456810 0.2783075), wk = 0.0034130 k( 232) = ( 0.1347518 0.2333969 0.2783075), wk = 0.0034130 k( 233) = ( 0.1276596 0.2211129 0.2783075), wk = 0.0034130 k( 234) = ( 0.1205674 0.2088288 0.2783075), wk = 0.0034130 k( 235) = ( 0.1134752 0.1965448 0.2783075), wk = 0.0034130 k( 236) = ( 0.1063830 0.1842607 0.2783075), wk = 0.0034130 k( 237) = ( 0.0992908 0.1719767 0.2783075), wk = 0.0034130 k( 238) = ( 0.0921986 0.1596926 0.2783075), wk = 0.0034130 k( 239) = ( 0.0851064 0.1474086 0.2783075), wk = 0.0034130 k( 240) = ( 0.0780142 0.1351245 0.2783075), wk = 0.0034130 k( 241) = ( 0.0709220 0.1228405 0.2783075), wk = 0.0034130 k( 242) = ( 0.0638298 0.1105564 0.2783075), wk = 0.0034130 k( 243) = ( 0.0567376 0.0982724 0.2783075), wk = 0.0034130 k( 244) = ( 0.0496454 0.0859883 0.2783075), wk = 0.0034130 k( 245) = ( 0.0425532 0.0737043 0.2783075), wk = 0.0034130 k( 246) = ( 0.0354610 0.0614202 0.2783075), wk = 0.0034130 k( 247) = ( 0.0283688 0.0491362 0.2783075), wk = 0.0034130 k( 248) = ( 0.0212766 0.0368522 0.2783075), wk = 0.0034130 k( 249) = ( 0.0141844 0.0245681 0.2783075), wk = 0.0034130 k( 250) = ( 0.0070922 0.0122841 0.2783075), wk = 0.0034130 k( 251) = ( 0.0000000 0.0000000 0.2783075), wk = 0.0034130 k( 252) = ( 0.5000000 0.2886751 0.2783075), wk = 0.0034130 k( 253) = ( 0.5000000 0.2886751 0.2643921), wk = 0.0034130 k( 254) = ( 0.5000000 0.2886751 0.2504767), wk = 0.0034130 k( 255) = ( 0.5000000 0.2886751 0.2365613), wk = 0.0034130 k( 256) = ( 0.5000000 0.2886751 0.2226460), wk = 0.0034130 k( 257) = ( 0.5000000 0.2886751 0.2087306), wk = 0.0034130 k( 258) = ( 0.5000000 0.2886751 0.1948152), wk = 0.0034130 k( 259) = ( 0.5000000 0.2886751 0.1808999), wk = 0.0034130 k( 260) = ( 0.5000000 0.2886751 0.1669845), wk = 0.0034130 k( 261) = ( 0.5000000 0.2886751 0.1530691), wk = 0.0034130 k( 262) = ( 0.5000000 0.2886751 0.1391537), wk = 0.0034130 k( 263) = ( 0.5000000 0.2886751 0.1252384), wk = 0.0034130 k( 264) = ( 0.5000000 0.2886751 0.1113230), wk = 0.0034130 k( 265) = ( 0.5000000 0.2886751 0.0974076), wk = 0.0034130 k( 266) = ( 0.5000000 0.2886751 0.0834922), wk = 0.0034130 k( 267) = ( 0.5000000 0.2886751 0.0695769), wk = 0.0034130 k( 268) = ( 0.5000000 0.2886751 0.0556615), wk = 0.0034130 k( 269) = ( 0.5000000 0.2886751 0.0417461), wk = 0.0034130 k( 270) = ( 0.5000000 0.2886751 0.0278307), wk = 0.0034130 k( 271) = ( 0.5000000 0.2886751 0.0139154), wk = 0.0034130 k( 272) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034130 k( 273) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034130 k( 274) = ( 0.3333333 0.5773503 0.0139154), wk = 0.0034130 k( 275) = ( 0.3333333 0.5773503 0.0278307), wk = 0.0034130 k( 276) = ( 0.3333333 0.5773503 0.0417461), wk = 0.0034130 k( 277) = ( 0.3333333 0.5773503 0.0556615), wk = 0.0034130 k( 278) = ( 0.3333333 0.5773503 0.0695769), wk = 0.0034130 k( 279) = ( 0.3333333 0.5773503 0.0834922), wk = 0.0034130 k( 280) = ( 0.3333333 0.5773503 0.0974076), wk = 0.0034130 k( 281) = ( 0.3333333 0.5773503 0.1113230), wk = 0.0034130 k( 282) = ( 0.3333333 0.5773503 0.1252384), wk = 0.0034130 k( 283) = ( 0.3333333 0.5773503 0.1391537), wk = 0.0034130 k( 284) = ( 0.3333333 0.5773503 0.1530691), wk = 0.0034130 k( 285) = ( 0.3333333 0.5773503 0.1669845), wk = 0.0034130 k( 286) = ( 0.3333333 0.5773503 0.1808999), wk = 0.0034130 k( 287) = ( 0.3333333 0.5773503 0.1948152), wk = 0.0034130 k( 288) = ( 0.3333333 0.5773503 0.2087306), wk = 0.0034130 k( 289) = ( 0.3333333 0.5773503 0.2226460), wk = 0.0034130 k( 290) = ( 0.3333333 0.5773503 0.2365613), wk = 0.0034130 k( 291) = ( 0.3333333 0.5773503 0.2504767), wk = 0.0034130 k( 292) = ( 0.3333333 0.5773503 0.2643921), wk = 0.0034130 k( 293) = ( 0.3333333 0.5773503 0.2783075), wk = 0.0034130 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0034130 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0034130 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0034130 k( 5) = ( 0.0487805 0.0000000 -0.0000000), wk = 0.0034130 k( 6) = ( 0.0609756 0.0000000 -0.0000000), wk = 0.0034130 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0034130 k( 8) = ( 0.0853658 0.0000000 0.0000000), wk = 0.0034130 k( 9) = ( 0.0975610 0.0000000 -0.0000000), wk = 0.0034130 k( 10) = ( 0.1097561 0.0000000 0.0000000), wk = 0.0034130 k( 11) = ( 0.1219512 0.0000000 -0.0000000), wk = 0.0034130 k( 12) = ( 0.1341463 0.0000000 0.0000000), wk = 0.0034130 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0034130 k( 14) = ( 0.1585366 0.0000000 0.0000000), wk = 0.0034130 k( 15) = ( 0.1707317 0.0000000 -0.0000000), wk = 0.0034130 k( 16) = ( 0.1829268 0.0000000 -0.0000000), wk = 0.0034130 k( 17) = ( 0.1951219 0.0000000 0.0000000), wk = 0.0034130 k( 18) = ( 0.2073171 0.0000000 -0.0000000), wk = 0.0034130 k( 19) = ( 0.2195122 0.0000000 0.0000000), wk = 0.0034130 k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0034130 k( 21) = ( 0.2439024 0.0000000 -0.0000000), wk = 0.0034130 k( 22) = ( 0.2560976 -0.0000000 -0.0000000), wk = 0.0034130 k( 23) = ( 0.2682927 0.0000000 0.0000000), wk = 0.0034130 k( 24) = ( 0.2804878 0.0000000 -0.0000000), wk = 0.0034130 k( 25) = ( 0.2926829 0.0000000 -0.0000000), wk = 0.0034130 k( 26) = ( 0.3048781 0.0000000 0.0000000), wk = 0.0034130 k( 27) = ( 0.3170732 0.0000000 0.0000000), wk = 0.0034130 k( 28) = ( 0.3292683 0.0000000 -0.0000000), wk = 0.0034130 k( 29) = ( 0.3414634 0.0000000 0.0000000), wk = 0.0034130 k( 30) = ( 0.3536585 0.0000000 -0.0000000), wk = 0.0034130 k( 31) = ( 0.3658537 0.0000000 -0.0000000), wk = 0.0034130 k( 32) = ( 0.3780488 0.0000000 -0.0000000), wk = 0.0034130 k( 33) = ( 0.3902439 0.0000000 0.0000000), wk = 0.0034130 k( 34) = ( 0.4024390 0.0000000 -0.0000000), wk = 0.0034130 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0034130 k( 36) = ( 0.4268293 0.0000000 0.0000000), wk = 0.0034130 k( 37) = ( 0.4390244 0.0000000 0.0000000), wk = 0.0034130 k( 38) = ( 0.4512195 0.0000000 -0.0000000), wk = 0.0034130 k( 39) = ( 0.4634146 0.0000000 -0.0000000), wk = 0.0034130 k( 40) = ( 0.4756098 0.0000000 0.0000000), wk = 0.0034130 k( 41) = ( 0.4878049 0.0000000 -0.0000000), wk = 0.0034130 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0034130 k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0034130 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0034130 k( 47) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0034130 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0034130 k( 49) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0034130 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0034130 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0034130 k( 52) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0034130 k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0034130 k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0034130 k( 55) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0034130 k( 56) = ( 0.4097222 0.1805556 0.0000000), wk = 0.0034130 k( 57) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0034130 k( 58) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0034130 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0034130 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0034130 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0034130 k( 62) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0034130 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0034130 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0034130 k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0034130 k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0034130 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034130 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034130 k( 69) = ( 0.3262411 0.3262411 0.0000000), wk = 0.0034130 k( 70) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0034130 k( 71) = ( 0.3120567 0.3120567 0.0000000), wk = 0.0034130 k( 72) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0034130 k( 73) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0034130 k( 74) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0034130 k( 75) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0034130 k( 76) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0034130 k( 77) = ( 0.2695035 0.2695035 -0.0000000), wk = 0.0034130 k( 78) = ( 0.2624113 0.2624113 0.0000000), wk = 0.0034130 k( 79) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0034130 k( 80) = ( 0.2482270 0.2482269 -0.0000000), wk = 0.0034130 k( 81) = ( 0.2411348 0.2411347 -0.0000000), wk = 0.0034130 k( 82) = ( 0.2340425 0.2340426 0.0000000), wk = 0.0034130 k( 83) = ( 0.2269503 0.2269504 0.0000000), wk = 0.0034130 k( 84) = ( 0.2198582 0.2198582 -0.0000000), wk = 0.0034130 k( 85) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0034130 k( 86) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0034130 k( 87) = ( 0.1985816 0.1985816 0.0000000), wk = 0.0034130 k( 88) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0034130 k( 89) = ( 0.1843972 0.1843972 -0.0000000), wk = 0.0034130 k( 90) = ( 0.1773050 0.1773050 -0.0000000), wk = 0.0034130 k( 91) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0034130 k( 92) = ( 0.1631206 0.1631206 0.0000000), wk = 0.0034130 k( 93) = ( 0.1560284 0.1560284 0.0000000), wk = 0.0034130 k( 94) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0034130 k( 95) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0034130 k( 96) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0034130 k( 97) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0034130 k( 98) = ( 0.1205674 0.1205674 -0.0000000), wk = 0.0034130 k( 99) = ( 0.1134752 0.1134752 -0.0000000), wk = 0.0034130 k( 100) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0034130 k( 101) = ( 0.0992908 0.0992908 0.0000000), wk = 0.0034130 k( 102) = ( 0.0921986 0.0921986 -0.0000000), wk = 0.0034130 k( 103) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0034130 k( 104) = ( 0.0780142 0.0780142 0.0000000), wk = 0.0034130 k( 105) = ( 0.0709220 0.0709220 -0.0000000), wk = 0.0034130 k( 106) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0034130 k( 107) = ( 0.0567376 0.0567376 -0.0000000), wk = 0.0034130 k( 108) = ( 0.0496454 0.0496454 0.0000000), wk = 0.0034130 k( 109) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0034130 k( 110) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0034130 k( 111) = ( 0.0283688 0.0283688 -0.0000000), wk = 0.0034130 k( 112) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0034130 k( 113) = ( 0.0141844 0.0141844 -0.0000000), wk = 0.0034130 k( 114) = ( 0.0070922 0.0070922 -0.0000000), wk = 0.0034130 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 117) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0034130 k( 118) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0034130 k( 119) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0034130 k( 120) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0034130 k( 121) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0034130 k( 122) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0034130 k( 123) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0034130 k( 124) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0034130 k( 125) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0034130 k( 126) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034130 k( 127) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0034130 k( 128) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0034130 k( 129) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0034130 k( 130) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0034130 k( 131) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0034130 k( 132) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0034130 k( 133) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0034130 k( 134) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0034130 k( 135) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0034130 k( 136) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034130 k( 137) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034130 k( 138) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0034130 k( 139) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0034130 k( 140) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0034130 k( 141) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0034130 k( 142) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0034130 k( 143) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0034130 k( 144) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0034130 k( 145) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0034130 k( 146) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0034130 k( 147) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0034130 k( 148) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0034130 k( 149) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0034130 k( 150) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0034130 k( 151) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0034130 k( 152) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0034130 k( 153) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0034130 k( 154) = ( 0.2073171 0.0000000 0.5000000), wk = 0.0034130 k( 155) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0034130 k( 156) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0034130 k( 157) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0034130 k( 158) = ( 0.2560976 -0.0000000 0.5000000), wk = 0.0034130 k( 159) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0034130 k( 160) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0034130 k( 161) = ( 0.2926829 0.0000000 0.5000000), wk = 0.0034130 k( 162) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0034130 k( 163) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0034130 k( 164) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0034130 k( 165) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0034130 k( 166) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0034130 k( 167) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0034130 k( 168) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0034130 k( 169) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0034130 k( 170) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0034130 k( 171) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0034130 k( 172) = ( 0.4268293 0.0000000 0.5000000), wk = 0.0034130 k( 173) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0034130 k( 174) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0034130 k( 175) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0034130 k( 176) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0034130 k( 177) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0034130 k( 178) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 k( 179) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 k( 180) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0034130 k( 181) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0034130 k( 182) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0034130 k( 183) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0034130 k( 184) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0034130 k( 185) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0034130 k( 186) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0034130 k( 187) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0034130 k( 188) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0034130 k( 189) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0034130 k( 190) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0034130 k( 191) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0034130 k( 192) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0034130 k( 193) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0034130 k( 194) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0034130 k( 195) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0034130 k( 196) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0034130 k( 197) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0034130 k( 198) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0034130 k( 199) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0034130 k( 200) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0034130 k( 201) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0034130 k( 202) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0034130 k( 203) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034130 k( 204) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034130 k( 205) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0034130 k( 206) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0034130 k( 207) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0034130 k( 208) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0034130 k( 209) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0034130 k( 210) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0034130 k( 211) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0034130 k( 212) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0034130 k( 213) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0034130 k( 214) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0034130 k( 215) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0034130 k( 216) = ( 0.2482270 0.2482269 0.5000000), wk = 0.0034130 k( 217) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0034130 k( 218) = ( 0.2340425 0.2340426 0.5000000), wk = 0.0034130 k( 219) = ( 0.2269503 0.2269504 0.5000000), wk = 0.0034130 k( 220) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0034130 k( 221) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0034130 k( 222) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0034130 k( 223) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0034130 k( 224) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0034130 k( 225) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0034130 k( 226) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0034130 k( 227) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0034130 k( 228) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0034130 k( 229) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0034130 k( 230) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0034130 k( 231) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0034130 k( 232) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0034130 k( 233) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0034130 k( 234) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0034130 k( 235) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0034130 k( 236) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0034130 k( 237) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0034130 k( 238) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0034130 k( 239) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0034130 k( 240) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0034130 k( 241) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0034130 k( 242) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0034130 k( 243) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0034130 k( 244) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0034130 k( 245) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0034130 k( 246) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0034130 k( 247) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0034130 k( 248) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0034130 k( 249) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0034130 k( 250) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0034130 k( 251) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034130 k( 252) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034130 k( 253) = ( 0.5000000 0.0000000 0.4750000), wk = 0.0034130 k( 254) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0034130 k( 255) = ( 0.5000000 0.0000000 0.4250000), wk = 0.0034130 k( 256) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0034130 k( 257) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0034130 k( 258) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0034130 k( 259) = ( 0.5000000 0.0000000 0.3250000), wk = 0.0034130 k( 260) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0034130 k( 261) = ( 0.5000000 0.0000000 0.2750000), wk = 0.0034130 k( 262) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0034130 k( 263) = ( 0.5000000 0.0000000 0.2250000), wk = 0.0034130 k( 264) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0034130 k( 265) = ( 0.5000000 0.0000000 0.1750000), wk = 0.0034130 k( 266) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0034130 k( 267) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0034130 k( 268) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0034130 k( 269) = ( 0.5000000 0.0000000 0.0750000), wk = 0.0034130 k( 270) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0034130 k( 271) = ( 0.5000000 0.0000000 0.0250000), wk = 0.0034130 k( 272) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 273) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034130 k( 274) = ( 0.3333333 0.3333333 0.0250000), wk = 0.0034130 k( 275) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0034130 k( 276) = ( 0.3333333 0.3333333 0.0750000), wk = 0.0034130 k( 277) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0034130 k( 278) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0034130 k( 279) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0034130 k( 280) = ( 0.3333333 0.3333333 0.1750000), wk = 0.0034130 k( 281) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0034130 k( 282) = ( 0.3333333 0.3333333 0.2250000), wk = 0.0034130 k( 283) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0034130 k( 284) = ( 0.3333333 0.3333333 0.2750000), wk = 0.0034130 k( 285) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0034130 k( 286) = ( 0.3333333 0.3333333 0.3250000), wk = 0.0034130 k( 287) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0034130 k( 288) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0034130 k( 289) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0034130 k( 290) = ( 0.3333333 0.3333333 0.4250000), wk = 0.0034130 k( 291) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0034130 k( 292) = ( 0.3333333 0.3333333 0.4750000), wk = 0.0034130 k( 293) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034130 Dense grid: 54199 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 40747 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 156, 38) NL pseudopotentials 0.13 Mb ( 78, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 754) G-vector shells 0.00 Mb ( 310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 156, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.13 Mb ( 110, 2, 38) The potential is recalculated from file : ./Ba2H3I.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 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 6.4 secs Computing kpt #: 4 total cpu time spent up to now is 7.6 secs Computing kpt #: 5 total cpu time spent up to now is 8.8 secs Computing kpt #: 6 total cpu time spent up to now is 10.1 secs Computing kpt #: 7 total cpu time spent up to now is 11.5 secs Computing kpt #: 8 total cpu time spent up to now is 12.9 secs Computing kpt #: 9 total cpu time spent up to now is 14.3 secs Computing kpt #: 10 total cpu time spent up to now is 16.8 secs Computing kpt #: 11 total cpu time spent up to now is 18.0 secs Computing kpt #: 12 total cpu time spent up to now is 19.5 secs Computing kpt #: 13 total cpu time spent up to now is 21.1 secs Computing kpt #: 14 total cpu time spent up to now is 22.3 secs Computing kpt #: 15 total cpu time spent up to now is 23.6 secs Computing kpt #: 16 total cpu time spent up to now is 25.0 secs Computing kpt #: 17 total cpu time spent up to now is 26.4 secs Computing kpt #: 18 total cpu time spent up to now is 28.5 secs Computing kpt #: 19 total cpu time spent up to now is 30.1 secs Computing kpt #: 20 total cpu time spent up to now is 31.7 secs Computing kpt #: 21 total cpu time spent up to now is 33.2 secs Computing kpt #: 22 total cpu time spent up to now is 35.1 secs Computing kpt #: 23 total cpu time spent up to now is 36.5 secs Computing kpt #: 24 total cpu time spent up to now is 37.9 secs Computing kpt #: 25 total cpu time spent up to now is 39.6 secs Computing kpt #: 26 total cpu time spent up to now is 41.3 secs Computing kpt #: 27 total cpu time spent up to now is 43.1 secs Computing kpt #: 28 total cpu time spent up to now is 44.9 secs Computing kpt #: 29 total cpu time spent up to now is 46.4 secs Computing kpt #: 30 total cpu time spent up to now is 47.9 secs Computing kpt #: 31 total cpu time spent up to now is 49.7 secs Computing kpt #: 32 total cpu time spent up to now is 51.3 secs Computing kpt #: 33 total cpu time spent up to now is 52.8 secs Computing kpt #: 34 total cpu time spent up to now is 54.4 secs Computing kpt #: 35 total cpu time spent up to now is 56.1 secs Computing kpt #: 36 total cpu time spent up to now is 58.0 secs Computing kpt #: 37 total cpu time spent up to now is 59.5 secs Computing kpt #: 38 total cpu time spent up to now is 61.1 secs Computing kpt #: 39 total cpu time spent up to now is 62.7 secs Computing kpt #: 40 total cpu time spent up to now is 64.2 secs Computing kpt #: 41 total cpu time spent up to now is 65.9 secs Computing kpt #: 42 total cpu time spent up to now is 67.6 secs Computing kpt #: 43 total cpu time spent up to now is 69.0 secs Computing kpt #: 44 total cpu time spent up to now is 70.5 secs Computing kpt #: 45 total cpu time spent up to now is 72.1 secs Computing kpt #: 46 total cpu time spent up to now is 73.8 secs Computing kpt #: 47 total cpu time spent up to now is 76.5 secs Computing kpt #: 48 total cpu time spent up to now is 78.1 secs Computing kpt #: 49 total cpu time spent up to now is 79.7 secs Computing kpt #: 50 total cpu time spent up to now is 81.3 secs Computing kpt #: 51 total cpu time spent up to now is 83.1 secs Computing kpt #: 52 total cpu time spent up to now is 84.5 secs Computing kpt #: 53 total cpu time spent up to now is 85.9 secs Computing kpt #: 54 total cpu time spent up to now is 87.2 secs Computing kpt #: 55 total cpu time spent up to now is 88.5 secs Computing kpt #: 56 total cpu time spent up to now is 89.8 secs Computing kpt #: 57 total cpu time spent up to now is 91.1 secs Computing kpt #: 58 total cpu time spent up to now is 92.5 secs Computing kpt #: 59 total cpu time spent up to now is 93.9 secs Computing kpt #: 60 total cpu time spent up to now is 95.3 secs Computing kpt #: 61 total cpu time spent up to now is 96.8 secs Computing kpt #: 62 total cpu time spent up to now is 98.4 secs Computing kpt #: 63 total cpu time spent up to now is 99.9 secs Computing kpt #: 64 total cpu time spent up to now is 101.7 secs Computing kpt #: 65 total cpu time spent up to now is 103.3 secs Computing kpt #: 66 total cpu time spent up to now is 104.7 secs Computing kpt #: 67 total cpu time spent up to now is 106.3 secs Computing kpt #: 68 total cpu time spent up to now is 107.3 secs Computing kpt #: 69 total cpu time spent up to now is 109.0 secs Computing kpt #: 70 total cpu time spent up to now is 110.5 secs Computing kpt #: 71 total cpu time spent up to now is 111.9 secs Computing kpt #: 72 total cpu time spent up to now is 113.2 secs Computing kpt #: 73 total cpu time spent up to now is 114.5 secs Computing kpt #: 74 total cpu time spent up to now is 115.8 secs Computing kpt #: 75 total cpu time spent up to now is 117.2 secs Computing kpt #: 76 total cpu time spent up to now is 118.5 secs Computing kpt #: 77 total cpu time spent up to now is 119.9 secs Computing kpt #: 78 total cpu time spent up to now is 121.3 secs Computing kpt #: 79 total cpu time spent up to now is 122.5 secs Computing kpt #: 80 total cpu time spent up to now is 123.8 secs Computing kpt #: 81 total cpu time spent up to now is 125.0 secs Computing kpt #: 82 total cpu time spent up to now is 126.2 secs Computing kpt #: 83 total cpu time spent up to now is 127.6 secs Computing kpt #: 84 total cpu time spent up to now is 128.7 secs Computing kpt #: 85 total cpu time spent up to now is 130.0 secs Computing kpt #: 86 total cpu time spent up to now is 131.8 secs Computing kpt #: 87 total cpu time spent up to now is 133.3 secs Computing kpt #: 88 total cpu time spent up to now is 135.4 secs Computing kpt #: 89 total cpu time spent up to now is 136.6 secs Computing kpt #: 90 total cpu time spent up to now is 138.0 secs Computing kpt #: 91 total cpu time spent up to now is 139.7 secs Computing kpt #: 92 total cpu time spent up to now is 141.1 secs Computing kpt #: 93 total cpu time spent up to now is 142.6 secs Computing kpt #: 94 total cpu time spent up to now is 144.5 secs Computing kpt #: 95 total cpu time spent up to now is 146.3 secs Computing kpt #: 96 total cpu time spent up to now is 147.9 secs Computing kpt #: 97 total cpu time spent up to now is 149.4 secs Computing kpt #: 98 total cpu time spent up to now is 151.0 secs Computing kpt #: 99 total cpu time spent up to now is 152.4 secs Computing kpt #: 100 total cpu time spent up to now is 153.5 secs Computing kpt #: 101 total cpu time spent up to now is 155.0 secs Computing kpt #: 102 total cpu time spent up to now is 156.6 secs Computing kpt #: 103 total cpu time spent up to now is 157.9 secs Computing kpt #: 104 total cpu time spent up to now is 159.5 secs Computing kpt #: 105 total cpu time spent up to now is 160.8 secs Computing kpt #: 106 total cpu time spent up to now is 162.3 secs Computing kpt #: 107 total cpu time spent up to now is 163.7 secs Computing kpt #: 108 total cpu time spent up to now is 164.8 secs Computing kpt #: 109 total cpu time spent up to now is 166.0 secs Computing kpt #: 110 total cpu time spent up to now is 167.0 secs Computing kpt #: 111 total cpu time spent up to now is 168.1 secs Computing kpt #: 112 total cpu time spent up to now is 169.2 secs Computing kpt #: 113 total cpu time spent up to now is 170.5 secs Computing kpt #: 114 total cpu time spent up to now is 171.5 secs Computing kpt #: 115 total cpu time spent up to now is 172.8 secs Computing kpt #: 116 total cpu time spent up to now is 174.1 secs Computing kpt #: 117 total cpu time spent up to now is 175.3 secs Computing kpt #: 118 total cpu time spent up to now is 176.5 secs Computing kpt #: 119 total cpu time spent up to now is 177.7 secs Computing kpt #: 120 total cpu time spent up to now is 178.9 secs Computing kpt #: 121 total cpu time spent up to now is 180.1 secs Computing kpt #: 122 total cpu time spent up to now is 181.3 secs Computing kpt #: 123 total cpu time spent up to now is 182.4 secs Computing kpt #: 124 total cpu time spent up to now is 183.4 secs Computing kpt #: 125 total cpu time spent up to now is 184.6 secs Computing kpt #: 126 total cpu time spent up to now is 185.8 secs Computing kpt #: 127 total cpu time spent up to now is 186.9 secs Computing kpt #: 128 total cpu time spent up to now is 188.2 secs Computing kpt #: 129 total cpu time spent up to now is 189.4 secs Computing kpt #: 130 total cpu time spent up to now is 190.7 secs Computing kpt #: 131 total cpu time spent up to now is 191.9 secs Computing kpt #: 132 total cpu time spent up to now is 192.9 secs Computing kpt #: 133 total cpu time spent up to now is 194.2 secs Computing kpt #: 134 total cpu time spent up to now is 195.5 secs Computing kpt #: 135 total cpu time spent up to now is 196.8 secs Computing kpt #: 136 total cpu time spent up to now is 198.2 secs Computing kpt #: 137 total cpu time spent up to now is 199.4 secs Computing kpt #: 138 total cpu time spent up to now is 202.0 secs Computing kpt #: 139 total cpu time spent up to now is 203.4 secs Computing kpt #: 140 total cpu time spent up to now is 204.6 secs Computing kpt #: 141 total cpu time spent up to now is 205.8 secs Computing kpt #: 142 total cpu time spent up to now is 207.0 secs Computing kpt #: 143 total cpu time spent up to now is 208.2 secs Computing kpt #: 144 total cpu time spent up to now is 209.4 secs Computing kpt #: 145 total cpu time spent up to now is 211.0 secs Computing kpt #: 146 total cpu time spent up to now is 212.2 secs Computing kpt #: 147 total cpu time spent up to now is 213.7 secs Computing kpt #: 148 total cpu time spent up to now is 215.0 secs Computing kpt #: 149 total cpu time spent up to now is 216.3 secs Computing kpt #: 150 total cpu time spent up to now is 217.6 secs Computing kpt #: 151 total cpu time spent up to now is 218.9 secs Computing kpt #: 152 total cpu time spent up to now is 220.1 secs Computing kpt #: 153 total cpu time spent up to now is 221.4 secs Computing kpt #: 154 total cpu time spent up to now is 222.6 secs Computing kpt #: 155 total cpu time spent up to now is 223.9 secs Computing kpt #: 156 total cpu time spent up to now is 225.0 secs Computing kpt #: 157 total cpu time spent up to now is 226.3 secs Computing kpt #: 158 total cpu time spent up to now is 227.8 secs Computing kpt #: 159 total cpu time spent up to now is 229.0 secs Computing kpt #: 160 total cpu time spent up to now is 230.1 secs Computing kpt #: 161 total cpu time spent up to now is 231.4 secs Computing kpt #: 162 total cpu time spent up to now is 232.6 secs Computing kpt #: 163 total cpu time spent up to now is 234.0 secs Computing kpt #: 164 total cpu time spent up to now is 235.5 secs Computing kpt #: 165 total cpu time spent up to now is 236.9 secs Computing kpt #: 166 total cpu time spent up to now is 238.4 secs Computing kpt #: 167 total cpu time spent up to now is 240.0 secs Computing kpt #: 168 total cpu time spent up to now is 241.5 secs Computing kpt #: 169 total cpu time spent up to now is 242.6 secs Computing kpt #: 170 total cpu time spent up to now is 243.7 secs Computing kpt #: 171 total cpu time spent up to now is 244.8 secs Computing kpt #: 172 total cpu time spent up to now is 245.9 secs Computing kpt #: 173 total cpu time spent up to now is 247.0 secs Computing kpt #: 174 total cpu time spent up to now is 248.0 secs Computing kpt #: 175 total cpu time spent up to now is 249.0 secs Computing kpt #: 176 total cpu time spent up to now is 250.1 secs Computing kpt #: 177 total cpu time spent up to now is 251.1 secs Computing kpt #: 178 total cpu time spent up to now is 252.2 secs Computing kpt #: 179 total cpu time spent up to now is 253.2 secs Computing kpt #: 180 total cpu time spent up to now is 254.6 secs Computing kpt #: 181 total cpu time spent up to now is 256.0 secs Computing kpt #: 182 total cpu time spent up to now is 257.5 secs Computing kpt #: 183 total cpu time spent up to now is 258.5 secs Computing kpt #: 184 total cpu time spent up to now is 259.9 secs Computing kpt #: 185 total cpu time spent up to now is 261.2 secs Computing kpt #: 186 total cpu time spent up to now is 262.7 secs Computing kpt #: 187 total cpu time spent up to now is 264.0 secs Computing kpt #: 188 total cpu time spent up to now is 265.2 secs Computing kpt #: 189 total cpu time spent up to now is 266.5 secs Computing kpt #: 190 total cpu time spent up to now is 267.9 secs Computing kpt #: 191 total cpu time spent up to now is 269.3 secs Computing kpt #: 192 total cpu time spent up to now is 270.4 secs Computing kpt #: 193 total cpu time spent up to now is 272.0 secs Computing kpt #: 194 total cpu time spent up to now is 273.2 secs Computing kpt #: 195 total cpu time spent up to now is 274.4 secs Computing kpt #: 196 total cpu time spent up to now is 275.5 secs Computing kpt #: 197 total cpu time spent up to now is 276.8 secs Computing kpt #: 198 total cpu time spent up to now is 277.8 secs Computing kpt #: 199 total cpu time spent up to now is 279.0 secs Computing kpt #: 200 total cpu time spent up to now is 280.0 secs Computing kpt #: 201 total cpu time spent up to now is 281.2 secs Computing kpt #: 202 total cpu time spent up to now is 282.1 secs Computing kpt #: 203 total cpu time spent up to now is 283.1 secs Computing kpt #: 204 total cpu time spent up to now is 284.2 secs Computing kpt #: 205 total cpu time spent up to now is 285.4 secs Computing kpt #: 206 total cpu time spent up to now is 286.4 secs Computing kpt #: 207 total cpu time spent up to now is 287.5 secs Computing kpt #: 208 total cpu time spent up to now is 288.6 secs Computing kpt #: 209 total cpu time spent up to now is 289.6 secs Computing kpt #: 210 total cpu time spent up to now is 294.5 secs Computing kpt #: 211 total cpu time spent up to now is 295.7 secs Computing kpt #: 212 total cpu time spent up to now is 296.8 secs Computing kpt #: 213 total cpu time spent up to now is 298.1 secs Computing kpt #: 214 total cpu time spent up to now is 299.1 secs Computing kpt #: 215 total cpu time spent up to now is 300.3 secs Computing kpt #: 216 total cpu time spent up to now is 301.4 secs Computing kpt #: 217 total cpu time spent up to now is 302.6 secs Computing kpt #: 218 total cpu time spent up to now is 303.6 secs Computing kpt #: 219 total cpu time spent up to now is 304.8 secs Computing kpt #: 220 total cpu time spent up to now is 306.1 secs Computing kpt #: 221 total cpu time spent up to now is 307.5 secs Computing kpt #: 222 total cpu time spent up to now is 308.8 secs Computing kpt #: 223 total cpu time spent up to now is 310.6 secs Computing kpt #: 224 total cpu time spent up to now is 312.2 secs Computing kpt #: 225 total cpu time spent up to now is 313.6 secs Computing kpt #: 226 total cpu time spent up to now is 315.0 secs Computing kpt #: 227 total cpu time spent up to now is 316.3 secs Computing kpt #: 228 total cpu time spent up to now is 317.7 secs Computing kpt #: 229 total cpu time spent up to now is 319.2 secs Computing kpt #: 230 total cpu time spent up to now is 320.7 secs Computing kpt #: 231 total cpu time spent up to now is 322.2 secs Computing kpt #: 232 total cpu time spent up to now is 323.9 secs Computing kpt #: 233 total cpu time spent up to now is 325.5 secs Computing kpt #: 234 total cpu time spent up to now is 326.8 secs Computing kpt #: 235 total cpu time spent up to now is 328.5 secs Computing kpt #: 236 total cpu time spent up to now is 329.8 secs Computing kpt #: 237 total cpu time spent up to now is 331.1 secs Computing kpt #: 238 total cpu time spent up to now is 332.3 secs Computing kpt #: 239 total cpu time spent up to now is 333.5 secs Computing kpt #: 240 total cpu time spent up to now is 334.8 secs Computing kpt #: 241 total cpu time spent up to now is 336.1 secs Computing kpt #: 242 total cpu time spent up to now is 337.4 secs Computing kpt #: 243 total cpu time spent up to now is 338.6 secs Computing kpt #: 244 total cpu time spent up to now is 339.9 secs Computing kpt #: 245 total cpu time spent up to now is 341.0 secs Computing kpt #: 246 total cpu time spent up to now is 342.1 secs Computing kpt #: 247 total cpu time spent up to now is 343.4 secs Computing kpt #: 248 total cpu time spent up to now is 344.5 secs Computing kpt #: 249 total cpu time spent up to now is 345.6 secs Computing kpt #: 250 total cpu time spent up to now is 346.7 secs Computing kpt #: 251 total cpu time spent up to now is 347.9 secs Computing kpt #: 252 total cpu time spent up to now is 349.0 secs Computing kpt #: 253 total cpu time spent up to now is 350.0 secs Computing kpt #: 254 total cpu time spent up to now is 351.1 secs Computing kpt #: 255 total cpu time spent up to now is 352.3 secs Computing kpt #: 256 total cpu time spent up to now is 353.5 secs Computing kpt #: 257 total cpu time spent up to now is 354.6 secs Computing kpt #: 258 total cpu time spent up to now is 355.8 secs Computing kpt #: 259 total cpu time spent up to now is 356.9 secs Computing kpt #: 260 total cpu time spent up to now is 358.0 secs Computing kpt #: 261 total cpu time spent up to now is 359.1 secs Computing kpt #: 262 total cpu time spent up to now is 360.2 secs Computing kpt #: 263 total cpu time spent up to now is 361.3 secs Computing kpt #: 264 total cpu time spent up to now is 362.6 secs Computing kpt #: 265 total cpu time spent up to now is 363.6 secs Computing kpt #: 266 total cpu time spent up to now is 364.9 secs Computing kpt #: 267 total cpu time spent up to now is 366.0 secs Computing kpt #: 268 total cpu time spent up to now is 367.1 secs Computing kpt #: 269 total cpu time spent up to now is 369.6 secs Computing kpt #: 270 total cpu time spent up to now is 371.0 secs Computing kpt #: 271 total cpu time spent up to now is 372.4 secs Computing kpt #: 272 total cpu time spent up to now is 373.9 secs Computing kpt #: 273 total cpu time spent up to now is 375.3 secs Computing kpt #: 274 total cpu time spent up to now is 376.7 secs Computing kpt #: 275 total cpu time spent up to now is 378.1 secs Computing kpt #: 276 total cpu time spent up to now is 379.3 secs Computing kpt #: 277 total cpu time spent up to now is 380.5 secs Computing kpt #: 278 total cpu time spent up to now is 381.9 secs Computing kpt #: 279 total cpu time spent up to now is 383.4 secs Computing kpt #: 280 total cpu time spent up to now is 385.0 secs Computing kpt #: 281 total cpu time spent up to now is 386.1 secs Computing kpt #: 282 total cpu time spent up to now is 387.3 secs Computing kpt #: 283 total cpu time spent up to now is 388.6 secs Computing kpt #: 284 total cpu time spent up to now is 389.8 secs Computing kpt #: 285 total cpu time spent up to now is 391.0 secs Computing kpt #: 286 total cpu time spent up to now is 392.1 secs Computing kpt #: 287 total cpu time spent up to now is 393.5 secs Computing kpt #: 288 total cpu time spent up to now is 394.7 secs Computing kpt #: 289 total cpu time spent up to now is 395.7 secs Computing kpt #: 290 total cpu time spent up to now is 397.0 secs Computing kpt #: 291 total cpu time spent up to now is 398.1 secs Computing kpt #: 292 total cpu time spent up to now is 399.2 secs Computing kpt #: 293 total cpu time spent up to now is 400.4 secs ethr = 3.33E-08, avg # of iterations = 18.5 total cpu time spent up to now is 400.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5067 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5601 -8.5601 -7.9984 -7.9984 -6.8227 -6.8227 -6.3624 -6.3624 -5.9912 -5.9912 -5.9265 -5.9265 -5.8833 -5.8833 1.9946 1.9946 2.4275 2.4275 3.5152 3.5152 4.5384 4.5384 4.8906 4.8906 5.0469 5.0469 7.7288 7.7288 7.7760 7.7760 8.0934 8.0934 8.0983 8.0983 k = 0.0122 0.0070-0.0000 ( 5073 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5601 -8.5601 -7.9990 -7.9990 -6.8225 -6.8225 -6.3631 -6.3631 -5.9933 -5.9933 -5.9258 -5.9258 -5.8819 -5.8819 1.9965 1.9965 2.4288 2.4288 3.5147 3.5147 4.5359 4.5359 4.8830 4.8830 5.0485 5.0485 7.7335 7.7335 7.7814 7.7814 8.0947 8.0947 8.0995 8.0995 k = 0.0244 0.0141-0.0000 ( 5086 PWs) bands (ev): -21.8134 -21.8134 -21.5046 -21.5046 -8.5602 -8.5602 -8.0007 -8.0007 -6.8220 -6.8220 -6.3652 -6.3652 -5.9990 -5.9990 -5.9239 -5.9239 -5.8779 -5.8779 2.0021 2.0021 2.4328 2.4328 3.5133 3.5133 4.5283 4.5283 4.8619 4.8619 5.0517 5.0517 7.7454 7.7454 7.7994 7.7994 8.0985 8.0985 8.1031 8.1031 k = 0.0366 0.0211-0.0000 ( 5084 PWs) bands (ev): -21.8127 -21.8127 -21.5049 -21.5049 -8.5603 -8.5603 -8.0036 -8.0036 -6.8211 -6.8211 -6.3686 -6.3686 -6.0074 -6.0074 -5.9212 -5.9212 -5.8720 -5.8720 2.0116 2.0116 2.4394 2.4394 3.5110 3.5110 4.5153 4.5153 4.8315 4.8315 5.0536 5.0536 7.7600 7.7600 7.8341 7.8341 8.1044 8.1044 8.1094 8.1094 k = 0.0488 0.0282-0.0000 ( 5070 PWs) bands (ev): -21.8118 -21.8118 -21.5054 -21.5054 -8.5604 -8.5604 -8.0076 -8.0076 -6.8199 -6.8199 -6.3732 -6.3732 -6.0177 -6.0177 -5.9182 -5.9182 -5.8645 -5.8645 2.0247 2.0247 2.4485 2.4485 3.5078 3.5078 4.4961 4.4961 4.7955 4.7955 5.0522 5.0522 7.7760 7.7760 7.8859 7.8859 8.1122 8.1122 8.1188 8.1188 k = 0.0610 0.0352-0.0000 ( 5064 PWs) bands (ev): -21.8105 -21.8105 -21.5059 -21.5059 -8.5605 -8.5605 -8.0128 -8.0128 -6.8184 -6.8184 -6.3790 -6.3790 -6.0293 -6.0293 -5.9148 -5.9148 -5.8562 -5.8562 2.0414 2.0414 2.4602 2.4602 3.5037 3.5037 4.4701 4.4701 4.7571 4.7571 5.0463 5.0463 7.7943 7.7943 7.9528 7.9528 8.1217 8.1217 8.1312 8.1312 k = 0.0732 0.0422-0.0000 ( 5080 PWs) bands (ev): -21.8090 -21.8090 -21.5066 -21.5066 -8.5607 -8.5607 -8.0190 -8.0190 -6.8165 -6.8165 -6.3859 -6.3859 -6.0417 -6.0417 -5.9112 -5.9112 -5.8473 -5.8473 2.0615 2.0615 2.4743 2.4743 3.4986 3.4986 4.4365 4.4365 4.7186 4.7186 5.0360 5.0360 7.8155 7.8155 8.0327 8.0327 8.1334 8.1334 8.1466 8.1466 k = 0.0854 0.0493-0.0000 ( 5086 PWs) bands (ev): -21.8072 -21.8072 -21.5074 -21.5074 -8.5609 -8.5609 -8.0263 -8.0263 -6.8144 -6.8144 -6.3937 -6.3937 -6.0545 -6.0545 -5.9075 -5.9075 -5.8383 -5.8383 2.0850 2.0850 2.4908 2.4908 3.4928 3.4928 4.3951 4.3951 4.6818 4.6818 5.0213 5.0213 7.8399 7.8399 8.1193 8.1193 8.1516 8.1516 8.1652 8.1652 k = 0.0976 0.0563-0.0000 ( 5094 PWs) bands (ev): -21.8052 -21.8052 -21.5083 -21.5083 -8.5612 -8.5612 -8.0346 -8.0346 -6.8120 -6.8120 -6.4023 -6.4023 -6.0677 -6.0677 -5.9038 -5.9038 -5.8292 -5.8292 2.1116 2.1116 2.5095 2.5095 3.4860 3.4860 4.3466 4.3466 4.6471 4.6471 5.0029 5.0029 7.8676 7.8676 8.1560 8.1560 8.1847 8.1847 8.2339 8.2339 k = 0.1098 0.0634-0.0000 ( 5098 PWs) bands (ev): -21.8029 -21.8029 -21.5093 -21.5093 -8.5614 -8.5614 -8.0439 -8.0439 -6.8094 -6.8094 -6.4116 -6.4116 -6.0809 -6.0809 -5.9000 -5.9000 -5.8202 -5.8202 2.1410 2.1410 2.5303 2.5303 3.4785 3.4785 4.2921 4.2921 4.6145 4.6145 4.9815 4.9815 7.8985 7.8985 8.1734 8.1734 8.2083 8.2083 8.3449 8.3449 k = 0.1220 0.0704-0.0000 ( 5110 PWs) bands (ev): -21.8004 -21.8004 -21.5105 -21.5105 -8.5617 -8.5617 -8.0541 -8.0541 -6.8065 -6.8065 -6.4214 -6.4214 -6.0941 -6.0941 -5.8965 -5.8965 -5.8115 -5.8115 2.1731 2.1731 2.5530 2.5530 3.4701 3.4701 4.2333 4.2333 4.5835 4.5835 4.9575 4.9575 7.9327 7.9327 8.1915 8.1915 8.2344 8.2344 8.4652 8.4652 k = 0.1341 0.0774-0.0000 ( 5106 PWs) bands (ev): -21.7976 -21.7976 -21.5117 -21.5117 -8.5620 -8.5620 -8.0651 -8.0651 -6.8036 -6.8036 -6.4317 -6.4317 -6.1071 -6.1071 -5.8931 -5.8931 -5.8029 -5.8029 2.2076 2.2076 2.5776 2.5776 3.4609 3.4609 4.1717 4.1717 4.5533 4.5533 4.9319 4.9319 7.9699 7.9699 8.2110 8.2110 8.2630 8.2630 8.5928 8.5928 k = 0.1463 0.0845-0.0000 ( 5102 PWs) bands (ev): -21.7946 -21.7946 -21.5131 -21.5131 -8.5623 -8.5623 -8.0769 -8.0769 -6.8004 -6.8004 -6.4423 -6.4423 -6.1198 -6.1198 -5.8901 -5.8901 -5.7947 -5.7947 2.2440 2.2440 2.6038 2.6038 3.4510 3.4510 4.1088 4.1088 4.5236 4.5236 4.9050 4.9050 8.0099 8.0099 8.2320 8.2320 8.2943 8.2943 8.7264 8.7264 k = 0.1585 0.0915-0.0000 ( 5100 PWs) bands (ev): -21.7913 -21.7913 -21.5147 -21.5147 -8.5626 -8.5626 -8.0895 -8.0895 -6.7973 -6.7973 -6.4531 -6.4531 -6.1321 -6.1321 -5.8876 -5.8876 -5.7867 -5.7867 2.2821 2.2821 2.6314 2.6314 3.4402 3.4402 4.0458 4.0458 4.4939 4.4939 4.8776 4.8776 8.0524 8.0524 8.2546 8.2546 8.3283 8.3283 8.8647 8.8647 k = 0.1707 0.0986-0.0000 ( 5096 PWs) bands (ev): -21.7879 -21.7879 -21.5163 -21.5163 -8.5629 -8.5629 -8.1027 -8.1027 -6.7941 -6.7941 -6.4641 -6.4641 -6.1439 -6.1439 -5.8855 -5.8855 -5.7791 -5.7791 2.3212 2.3212 2.6603 2.6603 3.4285 3.4285 3.9839 3.9839 4.4643 4.4643 4.8501 4.8501 8.0971 8.0971 8.2787 8.2787 8.3652 8.3652 9.0062 9.0062 k = 0.1829 0.1056-0.0000 ( 5092 PWs) bands (ev): -21.7842 -21.7842 -21.5181 -21.5181 -8.5631 -8.5631 -8.1166 -8.1166 -6.7909 -6.7909 -6.4750 -6.4750 -6.1551 -6.1551 -5.8840 -5.8840 -5.7717 -5.7717 2.3610 2.3610 2.6903 2.6903 3.4159 3.4159 3.9241 3.9241 4.4347 4.4347 4.8228 4.8228 8.1433 8.1433 8.3043 8.3043 8.4053 8.4053 9.1490 9.1490 k = 0.1951 0.1127-0.0000 ( 5094 PWs) bands (ev): -21.7804 -21.7804 -21.5200 -21.5200 -8.5633 -8.5633 -8.1309 -8.1309 -6.7878 -6.7878 -6.4859 -6.4859 -6.1656 -6.1656 -5.8831 -5.8831 -5.7646 -5.7646 2.4008 2.4008 2.7210 2.7210 3.4023 3.4023 3.8673 3.8673 4.4053 4.4053 4.7960 4.7960 8.1905 8.1905 8.3314 8.3314 8.4490 8.4490 9.2892 9.2892 k = 0.2073 0.1197-0.0000 ( 5096 PWs) bands (ev): -21.7764 -21.7764 -21.5220 -21.5220 -8.5635 -8.5635 -8.1458 -8.1458 -6.7848 -6.7848 -6.4966 -6.4966 -6.1754 -6.1754 -5.8830 -5.8830 -5.7578 -5.7578 2.4399 2.4399 2.7522 2.7522 3.3876 3.3876 3.8146 3.8146 4.3764 4.3764 4.7700 4.7700 8.2378 8.2378 8.3600 8.3600 8.4966 8.4966 9.4144 9.4144 k = 0.2195 0.1267-0.0000 ( 5098 PWs) bands (ev): -21.7722 -21.7722 -21.5242 -21.5242 -8.5637 -8.5637 -8.1610 -8.1610 -6.7821 -6.7821 -6.5070 -6.5070 -6.1842 -6.1842 -5.8836 -5.8836 -5.7513 -5.7513 2.4778 2.4778 2.7834 2.7834 3.3718 3.3718 3.7669 3.7669 4.3482 4.3482 4.7449 4.7449 8.2845 8.2845 8.3898 8.3898 8.5488 8.5488 9.4750 9.4750 k = 0.2317 0.1338-0.0000 ( 5104 PWs) bands (ev): -21.7679 -21.7679 -21.5264 -21.5264 -8.5637 -8.5637 -8.1765 -8.1765 -6.7795 -6.7795 -6.5171 -6.5171 -6.1921 -6.1921 -5.8849 -5.8849 -5.7451 -5.7451 2.5137 2.5137 2.8141 2.8141 3.3551 3.3551 3.7251 3.7251 4.3211 4.3211 4.7207 4.7207 8.3297 8.3297 8.4207 8.4207 8.6058 8.6058 9.4449 9.4449 k = 0.2439 0.1408-0.0000 ( 5102 PWs) bands (ev): -21.7634 -21.7634 -21.5288 -21.5288 -8.5637 -8.5637 -8.1923 -8.1923 -6.7773 -6.7773 -6.5268 -6.5268 -6.1990 -6.1990 -5.8870 -5.8870 -5.7392 -5.7392 2.5469 2.5469 2.8434 2.8434 3.3379 3.3379 3.6901 3.6901 4.2954 4.2954 4.6977 4.6977 8.3728 8.3728 8.4524 8.4524 8.6680 8.6680 9.3882 9.3882 k = 0.2561 0.1479-0.0000 ( 5104 PWs) bands (ev): -21.7588 -21.7588 -21.5313 -21.5313 -8.5635 -8.5635 -8.2082 -8.2082 -6.7755 -6.7755 -6.5361 -6.5361 -6.2049 -6.2049 -5.8900 -5.8900 -5.7335 -5.7335 2.5768 2.5768 2.8702 2.8702 3.3211 3.3211 3.6625 3.6625 4.2713 4.2713 4.6758 4.6758 8.4135 8.4135 8.4842 8.4842 8.7353 8.7353 9.3282 9.3282 k = 0.2683 0.1549-0.0000 ( 5110 PWs) bands (ev): -21.7542 -21.7542 -21.5339 -21.5339 -8.5632 -8.5632 -8.2243 -8.2243 -6.7741 -6.7741 -6.5449 -6.5449 -6.2095 -6.2095 -5.8937 -5.8937 -5.7281 -5.7281 2.6030 2.6030 2.8928 2.8928 3.3061 3.3061 3.6424 3.6424 4.2493 4.2493 4.6550 4.6550 8.4516 8.4516 8.5153 8.5153 8.8076 8.8076 9.2707 9.2707 k = 0.2805 0.1619-0.0000 ( 5106 PWs) bands (ev): -21.7494 -21.7494 -21.5366 -21.5366 -8.5628 -8.5628 -8.2403 -8.2403 -6.7731 -6.7731 -6.5531 -6.5531 -6.2130 -6.2130 -5.8983 -5.8983 -5.7230 -5.7230 2.6252 2.6252 2.9093 2.9093 3.2950 3.2950 3.6300 3.6300 4.2293 4.2293 4.6354 4.6354 8.4870 8.4870 8.5445 8.5445 8.8842 8.8842 9.2190 9.2190 k = 0.2927 0.1690-0.0000 ( 5114 PWs) bands (ev): -21.7445 -21.7445 -21.5394 -21.5394 -8.5622 -8.5622 -8.2564 -8.2564 -6.7726 -6.7726 -6.5608 -6.5608 -6.2153 -6.2153 -5.9036 -5.9036 -5.7181 -5.7181 2.6433 2.6433 2.9180 2.9180 3.2893 3.2893 3.6249 3.6249 4.2116 4.2116 4.6171 4.6171 8.5198 8.5198 8.5702 8.5702 8.9644 8.9644 9.1759 9.1759 k = 0.3049 0.1760-0.0000 ( 5112 PWs) bands (ev): -21.7397 -21.7397 -21.5423 -21.5423 -8.5614 -8.5614 -8.2723 -8.2723 -6.7725 -6.7725 -6.5678 -6.5678 -6.2163 -6.2163 -5.9098 -5.9098 -5.7135 -5.7135 2.6574 2.6574 2.9182 2.9182 3.2900 3.2900 3.6268 3.6268 4.1963 4.1963 4.5999 4.5999 8.5494 8.5494 8.5907 8.5907 9.0445 9.0445 9.1471 9.1471 k = 0.3171 0.1831-0.0000 ( 5114 PWs) bands (ev): -21.7347 -21.7347 -21.5453 -21.5453 -8.5604 -8.5604 -8.2880 -8.2880 -6.7728 -6.7728 -6.5744 -6.5744 -6.2161 -6.2161 -5.9166 -5.9166 -5.7092 -5.7092 2.6676 2.6676 2.9102 2.9102 3.2963 3.2963 3.6353 3.6353 4.1833 4.1833 4.5840 4.5840 8.5743 8.5743 8.6057 8.6057 9.0946 9.0946 9.1644 9.1644 k = 0.3293 0.1901-0.0000 ( 5126 PWs) bands (ev): -21.7298 -21.7298 -21.5483 -21.5483 -8.5591 -8.5591 -8.3034 -8.3034 -6.7736 -6.7736 -6.5803 -6.5803 -6.2146 -6.2146 -5.9242 -5.9242 -5.7052 -5.7052 2.6743 2.6743 2.8958 2.8958 3.3067 3.3067 3.6498 3.6498 4.1725 4.1725 4.5693 4.5693 8.5877 8.5877 8.6205 8.6205 9.0984 9.0984 9.2450 9.2450 k = 0.3415 0.1971-0.0000 ( 5130 PWs) bands (ev): -21.7250 -21.7250 -21.5514 -21.5514 -8.5576 -8.5576 -8.3186 -8.3186 -6.7748 -6.7748 -6.5857 -6.5857 -6.2119 -6.2119 -5.9325 -5.9325 -5.7014 -5.7014 2.6779 2.6779 2.8771 2.8771 3.3190 3.3190 3.6696 3.6696 4.1639 4.1639 4.5559 4.5559 8.5847 8.5847 8.6403 8.6403 9.1057 9.1057 9.3383 9.3383 k = 0.3537 0.2042-0.0000 ( 5130 PWs) bands (ev): -21.7201 -21.7201 -21.5545 -21.5545 -8.5558 -8.5558 -8.3334 -8.3334 -6.7762 -6.7762 -6.5905 -6.5905 -6.2081 -6.2081 -5.9414 -5.9414 -5.6979 -5.6979 2.6790 2.6790 2.8558 2.8558 3.3318 3.3318 3.6938 3.6938 4.1572 4.1572 4.5437 4.5437 8.5711 8.5711 8.6613 8.6613 9.1224 9.1224 9.4359 9.4359 k = 0.3659 0.2112-0.0000 ( 5124 PWs) bands (ev): -21.7154 -21.7154 -21.5576 -21.5576 -8.5537 -8.5537 -8.3477 -8.3477 -6.7779 -6.7779 -6.5948 -6.5948 -6.2032 -6.2032 -5.9509 -5.9509 -5.6947 -5.6947 2.6780 2.6780 2.8334 2.8334 3.3440 3.3440 3.7212 3.7212 4.1523 4.1523 4.5328 4.5328 8.5514 8.5514 8.6813 8.6813 9.1467 9.1467 9.5363 9.5363 k = 0.3780 0.2183-0.0000 ( 5116 PWs) bands (ev): -21.7108 -21.7108 -21.5607 -21.5607 -8.5514 -8.5514 -8.3615 -8.3615 -6.7798 -6.7798 -6.5987 -6.5987 -6.1972 -6.1972 -5.9610 -5.9610 -5.6917 -5.6917 2.6754 2.6754 2.8109 2.8109 3.3551 3.3551 3.7506 3.7506 4.1488 4.1488 4.5232 4.5232 8.5287 8.5287 8.6996 8.6996 9.1757 9.1757 9.6389 9.6389 k = 0.3902 0.2253-0.0000 ( 5120 PWs) bands (ev): -21.7063 -21.7063 -21.5638 -21.5638 -8.5487 -8.5487 -8.3747 -8.3747 -6.7818 -6.7818 -6.6021 -6.6021 -6.1902 -6.1902 -5.9714 -5.9714 -5.6890 -5.6890 2.6716 2.6716 2.7892 2.7892 3.3647 3.3647 3.7810 3.7810 4.1465 4.1465 4.5147 4.5147 8.5053 8.5053 8.7161 8.7161 9.2068 9.2068 9.7431 9.7431 k = 0.4024 0.2323-0.0000 ( 5128 PWs) bands (ev): -21.7021 -21.7021 -21.5667 -21.5667 -8.5458 -8.5458 -8.3873 -8.3873 -6.7837 -6.7837 -6.6050 -6.6050 -6.1825 -6.1825 -5.9823 -5.9823 -5.6866 -5.6866 2.6673 2.6673 2.7687 2.7687 3.3730 3.3730 3.8111 3.8111 4.1451 4.1451 4.5075 4.5075 8.4825 8.4825 8.7308 8.7308 9.2379 9.2379 9.8483 9.8483 k = 0.4146 0.2394-0.0000 ( 5120 PWs) bands (ev): -21.6981 -21.6981 -21.5696 -21.5696 -8.5426 -8.5426 -8.3992 -8.3992 -6.7856 -6.7856 -6.6076 -6.6076 -6.1740 -6.1740 -5.9935 -5.9935 -5.6845 -5.6845 2.6627 2.6627 2.7498 2.7498 3.3800 3.3800 3.8399 3.8399 4.1444 4.1444 4.5013 4.5013 8.4613 8.4613 8.7436 8.7436 9.2673 9.2673 9.9533 9.9533 k = 0.4268 0.2464-0.0000 ( 5120 PWs) bands (ev): -21.6945 -21.6945 -21.5722 -21.5722 -8.5391 -8.5391 -8.4102 -8.4102 -6.7874 -6.7874 -6.6098 -6.6098 -6.1649 -6.1649 -6.0048 -6.0048 -5.6827 -5.6827 2.6582 2.6582 2.7329 2.7329 3.3858 3.3858 3.8667 3.8667 4.1442 4.1442 4.4962 4.4962 8.4423 8.4423 8.7546 8.7546 9.2938 9.2938 10.0274 10.0274 k = 0.4390 0.2535-0.0000 ( 5106 PWs) bands (ev): -21.6912 -21.6912 -21.5746 -21.5746 -8.5356 -8.5356 -8.4202 -8.4202 -6.7891 -6.7891 -6.6117 -6.6117 -6.1554 -6.1554 -6.0161 -6.0161 -5.6811 -5.6811 2.6540 2.6540 2.7181 2.7181 3.3905 3.3905 3.8907 3.8907 4.1443 4.1443 4.4921 4.4921 8.4260 8.4260 8.7638 8.7638 9.3164 9.3164 10.0366 10.0366 k = 0.4512 0.2605-0.0000 ( 5112 PWs) bands (ev): -21.6884 -21.6884 -21.5767 -21.5767 -8.5321 -8.5321 -8.4291 -8.4291 -6.7904 -6.7904 -6.6132 -6.6132 -6.1458 -6.1458 -6.0272 -6.0272 -5.6798 -5.6798 2.6505 2.6505 2.7057 2.7057 3.3941 3.3941 3.9112 3.9112 4.1445 4.1445 4.4889 4.4889 8.4125 8.4125 8.7713 8.7713 9.3347 9.3347 10.0450 10.0450 k = 0.4634 0.2676-0.0000 ( 5112 PWs) bands (ev): -21.6861 -21.6861 -21.5784 -21.5784 -8.5289 -8.5289 -8.4365 -8.4365 -6.7916 -6.7916 -6.6143 -6.6143 -6.1365 -6.1365 -6.0376 -6.0376 -5.6788 -5.6788 2.6478 2.6478 2.6957 2.6957 3.3969 3.3969 3.9276 3.9276 4.1447 4.1447 4.4864 4.4864 8.4019 8.4019 8.7770 8.7770 9.3486 9.3486 10.0538 10.0538 k = 0.4756 0.2746-0.0000 ( 5104 PWs) bands (ev): -21.6844 -21.6844 -21.5797 -21.5797 -8.5262 -8.5262 -8.4423 -8.4423 -6.7924 -6.7924 -6.6151 -6.6151 -6.1281 -6.1281 -6.0468 -6.0468 -5.6781 -5.6781 2.6458 2.6458 2.6884 2.6884 3.3989 3.3989 3.9397 3.9397 4.1448 4.1448 4.4847 4.4847 8.3943 8.3943 8.7811 8.7811 9.3583 9.3583 10.0617 10.0617 k = 0.4878 0.2816-0.0000 ( 5096 PWs) bands (ev): -21.6834 -21.6834 -21.5805 -21.5805 -8.5243 -8.5243 -8.4460 -8.4460 -6.7929 -6.7929 -6.6156 -6.6156 -6.1219 -6.1219 -6.0535 -6.0535 -5.6777 -5.6777 2.6447 2.6447 2.6839 2.6839 3.4000 3.4000 3.9471 3.9471 4.1450 4.1450 4.4838 4.4838 8.3898 8.3898 8.7835 8.7835 9.3640 9.3640 10.0673 10.0673 k = 0.5000 0.2887-0.0000 ( 5098 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5237 -8.5237 -8.4472 -8.4472 -6.7931 -6.7931 -6.6158 -6.6158 -6.1195 -6.1195 -6.0560 -6.0560 -5.6776 -5.6776 2.6444 2.6444 2.6824 2.6824 3.4004 3.4004 3.9496 3.9496 4.1450 4.1450 4.4834 4.4834 8.3883 8.3883 8.7843 8.7843 9.3658 9.3658 10.0693 10.0693 k = 0.5000 0.2887-0.0000 ( 5098 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5237 -8.5237 -8.4472 -8.4472 -6.7931 -6.7931 -6.6158 -6.6158 -6.1195 -6.1195 -6.0560 -6.0560 -5.6776 -5.6776 2.6444 2.6444 2.6824 2.6824 3.4004 3.4004 3.9496 3.9496 4.1450 4.1450 4.4834 4.4834 8.3883 8.3883 8.7843 8.7843 9.3658 9.3658 10.0693 10.0693 k = 0.4931 0.3007-0.0000 ( 5110 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5237 -8.5237 -8.4473 -8.4473 -6.7948 -6.7948 -6.6140 -6.6140 -6.1209 -6.1209 -6.0547 -6.0547 -5.6780 -5.6780 2.6452 2.6452 2.6842 2.6842 3.4008 3.4008 3.9474 3.9474 4.1453 4.1453 4.4824 4.4824 8.3880 8.3880 8.7799 8.7799 9.3605 9.3605 10.0610 10.0610 k = 0.4861 0.3127-0.0000 ( 5118 PWs) bands (ev): -21.6826 -21.6826 -21.5811 -21.5811 -8.5237 -8.5237 -8.4474 -8.4474 -6.7997 -6.7997 -6.6090 -6.6090 -6.1247 -6.1247 -6.0510 -6.0510 -5.6792 -5.6792 2.6477 2.6477 2.6897 2.6897 3.4019 3.4019 3.9410 3.9410 4.1460 4.1460 4.4795 4.4795 8.3870 8.3870 8.7669 8.7669 9.3448 9.3448 10.0395 10.0395 k = 0.4792 0.3248-0.0000 ( 5118 PWs) bands (ev): -21.6821 -21.6821 -21.5815 -21.5815 -8.5237 -8.5237 -8.4476 -8.4476 -6.8072 -6.8072 -6.6011 -6.6011 -6.1303 -6.1303 -6.0455 -6.0455 -5.6813 -5.6813 2.6519 2.6519 2.6989 2.6989 3.4037 3.4037 3.9306 3.9306 4.1470 4.1470 4.4747 4.4747 8.3853 8.3853 8.7462 8.7462 9.3189 9.3189 10.0112 10.0112 k = 0.4722 0.3368-0.0000 ( 5114 PWs) bands (ev): -21.6813 -21.6813 -21.5821 -21.5821 -8.5237 -8.5237 -8.4479 -8.4479 -6.8168 -6.8168 -6.5911 -6.5911 -6.1372 -6.1372 -6.0389 -6.0389 -5.6842 -5.6842 2.6578 2.6578 2.7115 2.7115 3.4061 3.4061 3.9165 3.9165 4.1483 4.1483 4.4681 4.4681 8.3830 8.3830 8.7192 8.7192 9.2838 9.2838 9.9816 9.9816 k = 0.4653 0.3488-0.0000 ( 5114 PWs) bands (ev): -21.6803 -21.6803 -21.5829 -21.5829 -8.5237 -8.5237 -8.4483 -8.4483 -6.8278 -6.8278 -6.5796 -6.5796 -6.1449 -6.1449 -6.0315 -6.0315 -5.6879 -5.6879 2.6652 2.6652 2.7275 2.7275 3.4091 3.4091 3.8991 3.8991 4.1495 4.1495 4.4598 4.4598 8.3801 8.3801 8.6872 8.6872 9.2403 9.2403 9.9541 9.9541 k = 0.4583 0.3608-0.0000 ( 5110 PWs) bands (ev): -21.6791 -21.6791 -21.5838 -21.5838 -8.5237 -8.5237 -8.4488 -8.4488 -6.8396 -6.8396 -6.5669 -6.5669 -6.1531 -6.1531 -6.0236 -6.0236 -5.6923 -5.6923 2.6741 2.6741 2.7467 2.7467 3.4123 3.4123 3.8789 3.8789 4.1506 4.1506 4.4501 4.4501 8.3763 8.3763 8.6520 8.6520 9.1899 9.1899 9.9305 9.9305 k = 0.4514 0.3729-0.0000 ( 5114 PWs) bands (ev): -21.6778 -21.6778 -21.5849 -21.5849 -8.5237 -8.5237 -8.4494 -8.4494 -6.8520 -6.8520 -6.5536 -6.5536 -6.1617 -6.1617 -6.0154 -6.0154 -5.6975 -5.6975 2.6844 2.6844 2.7688 2.7688 3.4158 3.4158 3.8564 3.8564 4.1514 4.1514 4.4389 4.4389 8.3718 8.3718 8.6150 8.6150 9.1340 9.1340 9.9117 9.9117 k = 0.4444 0.3849-0.0000 ( 5104 PWs) bands (ev): -21.6762 -21.6762 -21.5861 -21.5861 -8.5236 -8.5236 -8.4501 -8.4501 -6.8646 -6.8646 -6.5398 -6.5398 -6.1706 -6.1706 -6.0069 -6.0069 -5.7034 -5.7034 2.6960 2.6960 2.7936 2.7936 3.4192 3.4192 3.8321 3.8321 4.1519 4.1519 4.4267 4.4267 8.3664 8.3664 8.5776 8.5776 9.0741 9.0741 9.8982 9.8982 k = 0.4375 0.3969-0.0000 ( 5104 PWs) bands (ev): -21.6744 -21.6744 -21.5875 -21.5875 -8.5235 -8.5235 -8.4510 -8.4510 -6.8772 -6.8772 -6.5258 -6.5258 -6.1796 -6.1796 -5.9981 -5.9981 -5.7100 -5.7100 2.7087 2.7087 2.8208 2.8208 3.4222 3.4222 3.8065 3.8065 4.1521 4.1521 4.4136 4.4136 8.3596 8.3596 8.5412 8.5412 9.0117 9.0117 9.8901 9.8901 k = 0.4306 0.4090-0.0000 ( 5104 PWs) bands (ev): -21.6724 -21.6724 -21.5891 -21.5891 -8.5233 -8.5233 -8.4521 -8.4521 -6.8896 -6.8896 -6.5118 -6.5118 -6.1887 -6.1887 -5.9893 -5.9893 -5.7173 -5.7173 2.7225 2.7225 2.8500 2.8500 3.4244 3.4244 3.7805 3.7805 4.1518 4.1518 4.3998 4.3998 8.3513 8.3513 8.5072 8.5072 8.9479 8.9479 9.8875 9.8875 k = 0.4236 0.4210-0.0000 ( 5096 PWs) bands (ev): -21.6702 -21.6702 -21.5909 -21.5909 -8.5231 -8.5231 -8.4532 -8.4532 -6.9015 -6.9015 -6.4978 -6.4978 -6.1978 -6.1978 -5.9802 -5.9802 -5.7251 -5.7251 2.7370 2.7370 2.8808 2.8808 3.4254 3.4254 3.7546 3.7546 4.1512 4.1512 4.3857 4.3857 8.3408 8.3408 8.4769 8.4769 8.8838 8.8838 9.8904 9.8904 k = 0.4167 0.4330-0.0000 ( 5096 PWs) bands (ev): -21.6678 -21.6678 -21.5928 -21.5928 -8.5228 -8.5228 -8.4546 -8.4546 -6.9130 -6.9130 -6.4840 -6.4840 -6.2069 -6.2069 -5.9711 -5.9711 -5.7335 -5.7335 2.7522 2.7522 2.9128 2.9128 3.4245 3.4245 3.7299 3.7299 4.1502 4.1502 4.3715 4.3715 8.3278 8.3278 8.4514 8.4514 8.8204 8.8204 9.8988 9.8988 k = 0.4097 0.4450-0.0000 ( 5088 PWs) bands (ev): -21.6653 -21.6653 -21.5949 -21.5949 -8.5223 -8.5223 -8.4561 -8.4561 -6.9239 -6.9239 -6.4705 -6.4705 -6.2159 -6.2159 -5.9618 -5.9618 -5.7424 -5.7424 2.7679 2.7679 2.9455 2.9455 3.4211 3.4211 3.7072 3.7072 4.1489 4.1489 4.3575 4.3575 8.3124 8.3124 8.4310 8.4310 8.7584 8.7584 9.9130 9.9130 k = 0.4028 0.4571-0.0000 ( 5086 PWs) bands (ev): -21.6626 -21.6626 -21.5971 -21.5971 -8.5218 -8.5218 -8.4578 -8.4578 -6.9341 -6.9341 -6.4573 -6.4573 -6.2248 -6.2248 -5.9525 -5.9525 -5.7517 -5.7517 2.7838 2.7838 2.9784 2.9784 3.4146 3.4146 3.6874 3.6874 4.1473 4.1473 4.3440 4.3440 8.2955 8.2955 8.4155 8.4155 8.6984 8.6984 9.9331 9.9331 k = 0.3958 0.4691-0.0000 ( 5092 PWs) bands (ev): -21.6598 -21.6598 -21.5996 -21.5996 -8.5212 -8.5212 -8.4596 -8.4596 -6.9435 -6.9435 -6.4447 -6.4447 -6.2335 -6.2335 -5.9431 -5.9431 -5.7613 -5.7613 2.7997 2.7997 3.0109 3.0109 3.4045 3.4045 3.6714 3.6714 4.1455 4.1455 4.3310 4.3310 8.2786 8.2786 8.4036 8.4036 8.6409 8.6409 9.9590 9.9590 k = 0.3889 0.4811-0.0000 ( 5093 PWs) bands (ev): -21.6568 -21.6568 -21.6021 -21.6021 -8.5204 -8.5204 -8.4616 -8.4616 -6.9520 -6.9520 -6.4327 -6.4327 -6.2419 -6.2419 -5.9337 -5.9337 -5.7713 -5.7713 2.8152 2.8152 3.0425 3.0425 3.3909 3.3909 3.6594 3.6594 4.1437 4.1437 4.3190 4.3190 8.2631 8.2631 8.3941 8.3941 8.5865 8.5865 9.9910 9.9910 k = 0.3819 0.4932-0.0000 ( 5097 PWs) bands (ev): -21.6536 -21.6536 -21.6049 -21.6049 -8.5195 -8.5195 -8.4637 -8.4637 -6.9597 -6.9597 -6.4213 -6.4213 -6.2498 -6.2498 -5.9243 -5.9243 -5.7814 -5.7814 2.8302 2.8302 3.0727 3.0727 3.3743 3.3743 3.6513 3.6513 4.1419 4.1419 4.3080 4.3080 8.2504 8.2504 8.3863 8.3863 8.5356 8.5356 10.0290 10.0290 k = 0.3750 0.5052-0.0000 ( 5089 PWs) bands (ev): -21.6503 -21.6503 -21.6078 -21.6078 -8.5185 -8.5185 -8.4659 -8.4659 -6.9663 -6.9663 -6.4109 -6.4109 -6.2573 -6.2573 -5.9149 -5.9149 -5.7917 -5.7917 2.8443 2.8443 3.1010 3.1010 3.3554 3.3554 3.6466 3.6466 4.1404 4.1404 4.2981 4.2981 8.2412 8.2412 8.3792 8.3792 8.4886 8.4886 10.0732 10.0732 k = 0.3681 0.5172-0.0000 ( 5081 PWs) bands (ev): -21.6469 -21.6469 -21.6109 -21.6109 -8.5174 -8.5174 -8.4682 -8.4682 -6.9720 -6.9720 -6.4014 -6.4014 -6.2640 -6.2640 -5.9056 -5.9056 -5.8019 -5.8019 2.8571 2.8571 3.1268 3.1268 3.3355 3.3355 3.6445 3.6445 4.1393 4.1393 4.2895 4.2895 8.2362 8.2362 8.3723 8.3723 8.4461 8.4461 10.1234 10.1234 k = 0.3611 0.5292-0.0000 ( 5081 PWs) bands (ev): -21.6434 -21.6434 -21.6141 -21.6141 -8.5163 -8.5163 -8.4703 -8.4703 -6.9767 -6.9767 -6.3933 -6.3933 -6.2699 -6.2699 -5.8965 -5.8965 -5.8119 -5.8119 2.8683 2.8683 3.1498 3.1498 3.3158 3.3158 3.6442 3.6442 4.1386 4.1386 4.2822 4.2822 8.2357 8.2357 8.3643 8.3643 8.4094 8.4094 10.1794 10.1794 k = 0.3542 0.5413-0.0000 ( 5083 PWs) bands (ev): -21.6398 -21.6398 -21.6175 -21.6175 -8.5151 -8.5151 -8.4724 -8.4724 -6.9804 -6.9804 -6.3866 -6.3866 -6.2747 -6.2747 -5.8878 -5.8878 -5.8214 -5.8214 2.8773 2.8773 3.1693 3.1693 3.2977 3.2977 3.6450 3.6450 4.1383 4.1383 4.2764 4.2764 8.2399 8.2399 8.3512 8.3512 8.3826 8.3826 10.2409 10.2409 k = 0.3472 0.5533-0.0000 ( 5071 PWs) bands (ev): -21.6361 -21.6361 -21.6210 -21.6210 -8.5141 -8.5141 -8.4741 -8.4741 -6.9830 -6.9830 -6.3817 -6.3817 -6.2783 -6.2783 -5.8798 -5.8798 -5.8301 -5.8301 2.8841 2.8841 3.1847 3.1847 3.2826 3.2826 3.6462 3.6462 4.1384 4.1384 4.2721 4.2721 8.2488 8.2488 8.3298 8.3298 8.3694 8.3694 10.3070 10.3070 k = 0.3403 0.5653-0.0000 ( 5075 PWs) bands (ev): -21.6323 -21.6323 -21.6247 -21.6247 -8.5133 -8.5133 -8.4753 -8.4753 -6.9845 -6.9845 -6.3787 -6.3787 -6.2804 -6.2804 -5.8736 -5.8736 -5.8368 -5.8368 2.8881 2.8881 3.1945 3.1945 3.2725 3.2725 3.6472 3.6472 4.1386 4.1386 4.2695 4.2695 8.2612 8.2612 8.3080 8.3080 8.3633 8.3633 10.3741 10.3741 k = 0.3333 0.5774-0.0000 ( 5067 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5130 -8.5130 -8.4758 -8.4758 -6.9850 -6.9850 -6.3777 -6.3777 -6.2810 -6.2810 -5.8710 -5.8710 -5.8395 -5.8395 2.8895 2.8895 3.1978 3.1978 3.2691 3.2691 3.6476 3.6476 4.1387 4.1387 4.2686 4.2686 8.2699 8.2699 8.2962 8.2962 8.3610 8.3610 10.4168 10.4168 k = 0.3333 0.5774-0.0000 ( 5067 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5130 -8.5130 -8.4758 -8.4758 -6.9850 -6.9850 -6.3777 -6.3777 -6.2810 -6.2810 -5.8710 -5.8710 -5.8395 -5.8395 2.8895 2.8895 3.1978 3.1978 3.2691 3.2691 3.6476 3.6476 4.1387 4.1387 4.2686 4.2686 8.2699 8.2699 8.2962 8.2962 8.3610 8.3610 10.4168 10.4168 k = 0.3262 0.5651-0.0000 ( 5081 PWs) bands (ev): -21.6325 -21.6325 -21.6245 -21.6245 -8.5134 -8.5134 -8.4752 -8.4752 -6.9845 -6.9845 -6.3787 -6.3787 -6.2804 -6.2804 -5.8735 -5.8735 -5.8368 -5.8368 2.8881 2.8881 3.1952 3.1952 3.2719 3.2719 3.6471 3.6471 4.1385 4.1385 4.2695 4.2695 8.2616 8.2616 8.3061 8.3061 8.3650 8.3650 10.3705 10.3705 k = 0.3191 0.5528-0.0000 ( 5085 PWs) bands (ev): -21.6367 -21.6367 -21.6204 -21.6204 -8.5145 -8.5145 -8.4735 -8.4735 -6.9829 -6.9829 -6.3813 -6.3813 -6.2789 -6.2789 -5.8789 -5.8789 -5.8307 -5.8307 2.8844 2.8844 3.1895 3.1895 3.2783 3.2783 3.6453 3.6453 4.1378 4.1378 4.2721 4.2721 8.2504 8.2504 8.3171 8.3171 8.3816 8.3816 10.2946 10.2946 k = 0.3121 0.5405-0.0000 ( 5089 PWs) bands (ev): -21.6410 -21.6410 -21.6163 -21.6163 -8.5163 -8.5163 -8.4707 -8.4707 -6.9803 -6.9803 -6.3852 -6.3852 -6.2767 -6.2767 -5.8852 -5.8852 -5.8232 -5.8232 2.8788 2.8788 3.1829 3.1829 3.2861 3.2861 3.6421 3.6421 4.1364 4.1364 4.2762 4.2762 8.2425 8.2425 8.3209 8.3209 8.4131 8.4131 10.2153 10.2153 k = 0.3050 0.5282-0.0000 ( 5091 PWs) bands (ev): -21.6455 -21.6455 -21.6122 -21.6122 -8.5187 -8.5187 -8.4667 -8.4667 -6.9767 -6.9767 -6.3901 -6.3901 -6.2743 -6.2743 -5.8913 -5.8913 -5.8153 -5.8153 2.8718 2.8718 3.1764 3.1764 3.2940 3.2940 3.6375 3.6375 4.1346 4.1346 4.2814 4.2814 8.2385 8.2385 8.3212 8.3212 8.4548 8.4548 10.1363 10.1363 k = 0.2979 0.5159-0.0000 ( 5091 PWs) bands (ev): -21.6501 -21.6501 -21.6080 -21.6080 -8.5215 -8.5215 -8.4617 -8.4617 -6.9722 -6.9722 -6.3958 -6.3958 -6.2719 -6.2719 -5.8967 -5.8967 -5.8074 -5.8074 2.8642 2.8642 3.1701 3.1701 3.3015 3.3015 3.6314 3.6314 4.1325 4.1325 4.2874 4.2874 8.2384 8.2384 8.3206 8.3206 8.5038 8.5038 10.0585 10.0585 k = 0.2908 0.5036-0.0000 ( 5089 PWs) bands (ev): -21.6547 -21.6547 -21.6039 -21.6039 -8.5245 -8.5245 -8.4559 -8.4559 -6.9668 -6.9668 -6.4020 -6.4020 -6.2698 -6.2698 -5.9014 -5.9014 -5.7996 -5.7996 2.8565 2.8565 3.1642 3.1642 3.3080 3.3080 3.6239 3.6239 4.1302 4.1302 4.2938 4.2938 8.2421 8.2421 8.3205 8.3205 8.5585 8.5585 9.9824 9.9824 k = 0.2837 0.4914-0.0000 ( 5093 PWs) bands (ev): -21.6595 -21.6595 -21.5997 -21.5997 -8.5277 -8.5277 -8.4492 -8.4492 -6.9605 -6.9605 -6.4087 -6.4087 -6.2680 -6.2680 -5.9051 -5.9051 -5.7921 -5.7921 2.8492 2.8492 3.1586 3.1586 3.3134 3.3134 3.6151 3.6151 4.1280 4.1280 4.3005 4.3005 8.2494 8.2494 8.3212 8.3212 8.6182 8.6182 9.9083 9.9083 k = 0.2766 0.4791-0.0000 ( 5089 PWs) bands (ev): -21.6644 -21.6644 -21.5956 -21.5956 -8.5310 -8.5310 -8.4418 -8.4418 -6.9534 -6.9534 -6.4157 -6.4157 -6.2665 -6.2665 -5.9079 -5.9079 -5.7849 -5.7849 2.8426 2.8426 3.1532 3.1532 3.3172 3.3172 3.6051 3.6051 4.1261 4.1261 4.3074 4.3074 8.2597 8.2597 8.3234 8.3234 8.6819 8.6819 9.8364 9.8364 k = 0.2695 0.4668-0.0000 ( 5099 PWs) bands (ev): -21.6694 -21.6694 -21.5914 -21.5914 -8.5342 -8.5342 -8.4336 -8.4336 -6.9456 -6.9456 -6.4230 -6.4230 -6.2654 -6.2654 -5.9097 -5.9097 -5.7780 -5.7780 2.8371 2.8371 3.1480 3.1480 3.3191 3.3191 3.5941 3.5941 4.1245 4.1245 4.3146 4.3146 8.2726 8.2726 8.3271 8.3271 8.7490 8.7490 9.7671 9.7671 k = 0.2624 0.4545-0.0000 ( 5103 PWs) bands (ev): -21.6745 -21.6745 -21.5873 -21.5873 -8.5374 -8.5374 -8.4247 -8.4247 -6.9371 -6.9371 -6.4306 -6.4306 -6.2646 -6.2646 -5.9106 -5.9106 -5.7716 -5.7716 2.8327 2.8327 3.1430 3.1430 3.3190 3.3190 3.5824 3.5824 4.1233 4.1233 4.3222 4.3222 8.2877 8.2877 8.3326 8.3326 8.8187 8.8187 9.7004 9.7004 k = 0.2553 0.4422-0.0000 ( 5107 PWs) bands (ev): -21.6797 -21.6797 -21.5833 -21.5833 -8.5405 -8.5405 -8.4151 -8.4151 -6.9281 -6.9281 -6.4384 -6.4384 -6.2639 -6.2639 -5.9107 -5.9107 -5.7656 -5.7656 2.8295 2.8295 3.1383 3.1383 3.3165 3.3165 3.5704 3.5704 4.1226 4.1226 4.3307 4.3307 8.3040 8.3040 8.3401 8.3401 8.8901 8.8901 9.6367 9.6367 k = 0.2482 0.4299-0.0000 ( 5107 PWs) bands (ev): -21.6849 -21.6849 -21.5793 -21.5793 -8.5434 -8.5434 -8.4048 -8.4048 -6.9185 -6.9185 -6.4463 -6.4463 -6.2633 -6.2633 -5.9101 -5.9101 -5.7602 -5.7602 2.8275 2.8275 3.1336 3.1336 3.3116 3.3116 3.5584 3.5584 4.1224 4.1224 4.3401 4.3401 8.3206 8.3206 8.3500 8.3500 8.9626 8.9626 9.5762 9.5762 k = 0.2411 0.4177-0.0000 ( 5115 PWs) bands (ev): -21.6901 -21.6901 -21.5753 -21.5753 -8.5461 -8.5461 -8.3939 -8.3939 -6.9085 -6.9085 -6.4543 -6.4543 -6.2627 -6.2627 -5.9087 -5.9087 -5.7552 -5.7552 2.8263 2.8263 3.1288 3.1288 3.3042 3.3042 3.5469 3.5469 4.1227 4.1227 4.3510 4.3510 8.3367 8.3367 8.3623 8.3623 9.0351 9.0351 9.5189 9.5189 k = 0.2340 0.4054-0.0000 ( 5123 PWs) bands (ev): -21.6954 -21.6954 -21.5714 -21.5714 -8.5487 -8.5487 -8.3824 -8.3824 -6.8982 -6.8982 -6.4623 -6.4623 -6.2619 -6.2619 -5.9069 -5.9069 -5.7508 -5.7508 2.8256 2.8256 3.1239 3.1239 3.2946 3.2946 3.5363 3.5363 4.1235 4.1235 4.3635 4.3635 8.3517 8.3517 8.3766 8.3766 9.1070 9.1070 9.4650 9.4650 k = 0.2270 0.3931-0.0000 ( 5119 PWs) bands (ev): -21.7008 -21.7008 -21.5676 -21.5676 -8.5511 -8.5511 -8.3703 -8.3703 -6.8876 -6.8876 -6.4703 -6.4703 -6.2609 -6.2609 -5.9046 -5.9046 -5.7469 -5.7469 2.8250 2.8250 3.1184 3.1184 3.2834 3.2834 3.5271 3.5271 4.1251 4.1251 4.3777 4.3777 8.3658 8.3658 8.3917 8.3917 9.1771 9.1771 9.4147 9.4147 k = 0.2199 0.3808-0.0000 ( 5127 PWs) bands (ev): -21.7061 -21.7061 -21.5638 -21.5638 -8.5532 -8.5532 -8.3576 -8.3576 -6.8769 -6.8769 -6.4781 -6.4781 -6.2596 -6.2596 -5.9020 -5.9020 -5.7436 -5.7436 2.8236 2.8236 3.1119 3.1119 3.2714 3.2714 3.5197 3.5197 4.1277 4.1277 4.3938 4.3938 8.3792 8.3792 8.4059 8.4059 9.2440 9.2440 9.3686 9.3686 k = 0.2128 0.3685-0.0000 ( 5129 PWs) bands (ev): -21.7115 -21.7115 -21.5602 -21.5602 -8.5552 -8.5552 -8.3444 -8.3444 -6.8663 -6.8663 -6.4856 -6.4856 -6.2578 -6.2578 -5.8992 -5.8992 -5.7409 -5.7409 2.8208 2.8208 3.1037 3.1037 3.2599 3.2599 3.5144 3.5144 4.1316 4.1316 4.4118 4.4118 8.3920 8.3920 8.4182 8.4182 9.2930 9.2930 9.3400 9.3400 k = 0.2057 0.3562-0.0000 ( 5125 PWs) bands (ev): -21.7168 -21.7168 -21.5566 -21.5566 -8.5569 -8.5569 -8.3306 -8.3306 -6.8557 -6.8557 -6.4927 -6.4927 -6.2556 -6.2556 -5.8962 -5.8962 -5.7388 -5.7388 2.8155 2.8155 3.0927 3.0927 3.2508 3.2508 3.5116 3.5116 4.1369 4.1369 4.4315 4.4315 8.4033 8.4033 8.4280 8.4280 9.2670 9.2670 9.3844 9.3844 k = 0.1986 0.3440-0.0000 ( 5109 PWs) bands (ev): -21.7222 -21.7222 -21.5531 -21.5531 -8.5584 -8.5584 -8.3165 -8.3165 -6.8454 -6.8454 -6.4992 -6.4992 -6.2528 -6.2528 -5.8933 -5.8933 -5.7374 -5.7374 2.8070 2.8070 3.0780 3.0780 3.2457 3.2457 3.5117 3.5117 4.1441 4.1441 4.4529 4.4529 8.4116 8.4116 8.4359 8.4359 9.2223 9.2223 9.4434 9.4434 k = 0.1915 0.3317-0.0000 ( 5105 PWs) bands (ev): -21.7275 -21.7275 -21.5498 -21.5498 -8.5597 -8.5597 -8.3019 -8.3019 -6.8356 -6.8356 -6.5049 -6.5049 -6.2494 -6.2494 -5.8904 -5.8904 -5.7365 -5.7365 2.7943 2.7943 3.0593 3.0593 3.2457 3.2457 3.5149 3.5149 4.1533 4.1533 4.4757 4.4757 8.4145 8.4145 8.4431 8.4431 9.1724 9.1724 9.5012 9.5012 k = 0.1844 0.3194-0.0000 ( 5107 PWs) bands (ev): -21.7327 -21.7327 -21.5465 -21.5465 -8.5608 -8.5608 -8.2869 -8.2869 -6.8263 -6.8263 -6.5097 -6.5097 -6.2454 -6.2454 -5.8876 -5.8876 -5.7363 -5.7363 2.7771 2.7771 3.0367 3.0367 3.2508 3.2508 3.5219 3.5219 4.1648 4.1648 4.4998 4.4998 8.4111 8.4111 8.4500 8.4500 9.1165 9.1165 9.5569 9.5569 k = 0.1773 0.3071-0.0000 ( 5111 PWs) bands (ev): -21.7379 -21.7379 -21.5433 -21.5433 -8.5617 -8.5617 -8.2717 -8.2717 -6.8179 -6.8179 -6.5134 -6.5134 -6.2408 -6.2408 -5.8851 -5.8851 -5.7367 -5.7367 2.7552 2.7552 3.0108 3.0108 3.2605 3.2605 3.5329 3.5329 4.1786 4.1786 4.5251 4.5251 8.4018 8.4018 8.4557 8.4557 9.0538 9.0538 9.6109 9.6109 k = 0.1702 0.2948-0.0000 ( 5105 PWs) bands (ev): -21.7430 -21.7430 -21.5403 -21.5403 -8.5624 -8.5624 -8.2562 -8.2562 -6.8104 -6.8104 -6.5158 -6.5158 -6.2355 -6.2355 -5.8829 -5.8829 -5.7377 -5.7377 2.7286 2.7286 2.9826 2.9826 3.2738 3.2738 3.5484 3.5484 4.1948 4.1948 4.5513 4.5513 8.3877 8.3877 8.4592 8.4592 8.9847 8.9847 9.6634 9.6634 k = 0.1631 0.2825-0.0000 ( 5097 PWs) bands (ev): -21.7481 -21.7481 -21.5373 -21.5373 -8.5629 -8.5629 -8.2406 -8.2406 -6.8039 -6.8039 -6.5167 -6.5167 -6.2295 -6.2295 -5.8809 -5.8809 -5.7393 -5.7393 2.6979 2.6979 2.9526 2.9526 3.2895 3.2895 3.5689 3.5689 4.2134 4.2134 4.5784 4.5784 8.3695 8.3695 8.4597 8.4597 8.9111 8.9111 9.7141 9.7141 k = 0.1560 0.2702-0.0000 ( 5095 PWs) bands (ev): -21.7530 -21.7530 -21.5345 -21.5345 -8.5633 -8.5633 -8.2248 -8.2248 -6.7987 -6.7987 -6.5162 -6.5162 -6.2229 -6.2229 -5.8794 -5.8794 -5.7415 -5.7415 2.6634 2.6634 2.9213 2.9213 3.3066 3.3066 3.5948 3.5948 4.2343 4.2343 4.6061 4.6061 8.3478 8.3478 8.4567 8.4567 8.8349 8.8349 9.7523 9.7523 k = 0.1489 0.2580-0.0000 ( 5099 PWs) bands (ev): -21.7579 -21.7579 -21.5318 -21.5318 -8.5636 -8.5636 -8.2090 -8.2090 -6.7947 -6.7947 -6.5140 -6.5140 -6.2155 -6.2155 -5.8782 -5.8782 -5.7444 -5.7444 2.6259 2.6259 2.8892 2.8892 3.3241 3.3241 3.6261 3.6261 4.2573 4.2573 4.6344 4.6344 8.3233 8.3233 8.4501 8.4501 8.7585 8.7585 9.7692 9.7692 k = 0.1418 0.2457-0.0000 ( 5093 PWs) bands (ev): -21.7626 -21.7626 -21.5293 -21.5293 -8.5637 -8.5637 -8.1933 -8.1933 -6.7919 -6.7919 -6.5103 -6.5103 -6.2075 -6.2075 -5.8776 -5.8776 -5.7478 -5.7478 2.5860 2.5860 2.8565 2.8565 3.3414 3.3414 3.6630 3.6630 4.2823 4.2823 4.6632 4.6632 8.2961 8.2961 8.4398 8.4398 8.6837 8.6837 9.7895 9.7895 k = 0.1348 0.2334-0.0000 ( 5101 PWs) bands (ev): -21.7671 -21.7671 -21.5268 -21.5268 -8.5637 -8.5637 -8.1777 -8.1777 -6.7903 -6.7903 -6.5052 -6.5052 -6.1988 -6.1988 -5.8773 -5.8773 -5.7518 -5.7518 2.5443 2.5443 2.8236 2.8236 3.3580 3.3580 3.7052 3.7052 4.3089 4.3089 4.6925 4.6925 8.2667 8.2667 8.4261 8.4261 8.6120 8.6120 9.7710 9.7710 k = 0.1277 0.2211-0.0000 ( 5091 PWs) bands (ev): -21.7716 -21.7716 -21.5245 -21.5245 -8.5637 -8.5637 -8.1622 -8.1622 -6.7898 -6.7898 -6.4987 -6.4987 -6.1895 -6.1895 -5.8776 -5.8776 -5.7564 -5.7564 2.5015 2.5015 2.7908 2.7908 3.3738 3.3738 3.7523 3.7523 4.3370 4.3370 4.7220 4.7220 8.2351 8.2351 8.4091 8.4091 8.5446 8.5446 9.6298 9.6298 k = 0.1206 0.2088-0.0000 ( 5093 PWs) bands (ev): -21.7758 -21.7758 -21.5223 -21.5223 -8.5636 -8.5636 -8.1470 -8.1470 -6.7902 -6.7902 -6.4910 -6.4910 -6.1795 -6.1795 -5.8784 -5.8784 -5.7616 -5.7616 2.4581 2.4581 2.7581 2.7581 3.3887 3.3887 3.8038 3.8038 4.3661 4.3661 4.7518 4.7518 8.2013 8.2013 8.3894 8.3894 8.4827 8.4827 9.4782 9.4782 k = 0.1135 0.1965-0.0000 ( 5089 PWs) bands (ev): -21.7799 -21.7799 -21.5203 -21.5203 -8.5634 -8.5634 -8.1322 -8.1322 -6.7914 -6.7914 -6.4824 -6.4824 -6.1689 -6.1689 -5.8796 -5.8796 -5.7672 -5.7672 2.4146 2.4146 2.7260 2.7260 3.4027 3.4027 3.8592 3.8592 4.3960 4.3960 4.7818 4.7818 8.1653 8.1653 8.3672 8.3672 8.4271 8.4271 9.3255 9.3255 k = 0.1064 0.1843-0.0000 ( 5085 PWs) bands (ev): -21.7838 -21.7838 -21.5183 -21.5183 -8.5631 -8.5631 -8.1178 -8.1178 -6.7932 -6.7932 -6.4731 -6.4731 -6.1577 -6.1577 -5.8813 -5.8813 -5.7734 -5.7734 2.3716 2.3716 2.6945 2.6945 3.4158 3.4158 3.9176 3.9176 4.4263 4.4263 4.8118 4.8118 8.1274 8.1274 8.3428 8.3428 8.3782 8.3782 9.1740 9.1740 k = 0.0993 0.1720-0.0000 ( 5087 PWs) bands (ev): -21.7875 -21.7875 -21.5165 -21.5165 -8.5629 -8.5629 -8.1039 -8.1039 -6.7955 -6.7955 -6.4632 -6.4632 -6.1460 -6.1460 -5.8835 -5.8835 -5.7801 -5.7801 2.3293 2.3293 2.6640 2.6640 3.4281 3.4281 3.9786 3.9786 4.4569 4.4569 4.8418 4.8418 8.0881 8.0881 8.3161 8.3161 8.3370 8.3370 9.0250 9.0250 k = 0.0922 0.1597-0.0000 ( 5083 PWs) bands (ev): -21.7910 -21.7910 -21.5148 -21.5148 -8.5626 -8.5626 -8.0906 -8.0906 -6.7981 -6.7981 -6.4529 -6.4529 -6.1338 -6.1338 -5.8861 -5.8861 -5.7872 -5.7872 2.2883 2.2883 2.6346 2.6346 3.4396 3.4396 4.0412 4.0412 4.4875 4.4875 4.8714 4.8714 8.0482 8.0482 8.2866 8.2866 8.3036 8.3036 8.8795 8.8795 k = 0.0851 0.1474-0.0000 ( 5091 PWs) bands (ev): -21.7943 -21.7943 -21.5133 -21.5133 -8.5623 -8.5623 -8.0779 -8.0779 -6.8009 -6.8009 -6.4425 -6.4425 -6.1212 -6.1212 -5.8891 -5.8891 -5.7948 -5.7948 2.2489 2.2489 2.6064 2.6064 3.4504 3.4504 4.1046 4.1046 4.5181 4.5181 4.9004 4.9004 8.0087 8.0087 8.2567 8.2567 8.2755 8.2755 8.7385 8.7385 k = 0.0780 0.1351-0.0000 ( 5083 PWs) bands (ev): -21.7973 -21.7973 -21.5118 -21.5118 -8.5620 -8.5620 -8.0660 -8.0660 -6.8037 -6.8037 -6.4321 -6.4321 -6.1083 -6.1083 -5.8924 -5.8924 -5.8028 -5.8028 2.2114 2.2114 2.5798 2.5798 3.4604 3.4604 4.1679 4.1679 4.5487 4.5487 4.9284 4.9284 7.9703 7.9703 8.2294 8.2294 8.2496 8.2496 8.6029 8.6029 k = 0.0709 0.1228-0.0000 ( 5081 PWs) bands (ev): -21.8002 -21.8002 -21.5105 -21.5105 -8.5617 -8.5617 -8.0548 -8.0548 -6.8066 -6.8066 -6.4219 -6.4219 -6.0951 -6.0951 -5.8959 -5.8959 -5.8112 -5.8112 2.1761 2.1761 2.5549 2.5549 3.4696 3.4696 4.2299 4.2299 4.5796 4.5796 4.9550 4.9550 7.9339 7.9339 8.2050 8.2050 8.2250 8.2250 8.4736 8.4736 k = 0.0638 0.1106-0.0000 ( 5081 PWs) bands (ev): -21.8027 -21.8027 -21.5094 -21.5094 -8.5614 -8.5614 -8.0445 -8.0445 -6.8093 -6.8093 -6.4121 -6.4121 -6.0818 -6.0818 -5.8996 -5.8996 -5.8199 -5.8199 2.1434 2.1434 2.5318 2.5318 3.4780 3.4780 4.2891 4.2891 4.6113 4.6113 4.9796 4.9796 7.9000 7.9000 8.1835 8.1835 8.2017 8.2017 8.3517 8.3517 k = 0.0567 0.0983-0.0000 ( 5081 PWs) bands (ev): -21.8051 -21.8051 -21.5083 -21.5083 -8.5612 -8.5612 -8.0351 -8.0351 -6.8119 -6.8119 -6.4027 -6.4027 -6.0685 -6.0685 -5.9034 -5.9034 -5.8288 -5.8288 2.1134 2.1134 2.5107 2.5107 3.4857 3.4857 4.3440 4.3440 4.6444 4.6444 5.0016 5.0016 7.8690 7.8690 8.1647 8.1647 8.1788 8.1788 8.2395 8.2395 k = 0.0496 0.0860-0.0000 ( 5077 PWs) bands (ev): -21.8071 -21.8071 -21.5074 -21.5074 -8.5609 -8.5609 -8.0267 -8.0267 -6.8143 -6.8143 -6.3940 -6.3940 -6.0552 -6.0552 -5.9073 -5.9073 -5.8379 -5.8379 2.0863 2.0863 2.4917 2.4917 3.4925 3.4925 4.3931 4.3931 4.6796 4.6796 5.0204 5.0204 7.8412 7.8412 8.1274 8.1274 8.1484 8.1484 8.1669 8.1669 k = 0.0426 0.0737-0.0000 ( 5079 PWs) bands (ev): -21.8089 -21.8089 -21.5066 -21.5066 -8.5607 -8.5607 -8.0193 -8.0193 -6.8164 -6.8164 -6.3862 -6.3862 -6.0422 -6.0422 -5.9110 -5.9110 -5.8470 -5.8470 2.0625 2.0625 2.4750 2.4750 3.4984 3.4984 4.4349 4.4349 4.7168 4.7168 5.0354 5.0354 7.8165 7.8165 8.0368 8.0368 8.1343 8.1343 8.1466 8.1466 k = 0.0355 0.0614-0.0000 ( 5081 PWs) bands (ev): -21.8105 -21.8105 -21.5059 -21.5059 -8.5605 -8.5605 -8.0130 -8.0130 -6.8183 -6.8183 -6.3792 -6.3792 -6.0298 -6.0298 -5.9147 -5.9147 -5.8559 -5.8559 2.0421 2.0421 2.4607 2.4607 3.5035 3.5035 4.4690 4.4690 4.7556 4.7556 5.0460 5.0460 7.7951 7.7951 7.9556 7.9556 8.1224 8.1224 8.1313 8.1313 k = 0.0284 0.0491-0.0000 ( 5083 PWs) bands (ev): -21.8117 -21.8117 -21.5054 -21.5054 -8.5604 -8.5604 -8.0078 -8.0078 -6.8199 -6.8199 -6.3733 -6.3733 -6.0181 -6.0181 -5.9181 -5.9181 -5.8643 -5.8643 2.0251 2.0251 2.4488 2.4488 3.5077 3.5077 4.4955 4.4955 4.7944 4.7944 5.0521 5.0521 7.7765 7.7765 7.8876 7.8876 8.1126 8.1126 8.1189 8.1189 k = 0.0213 0.0369-0.0000 ( 5081 PWs) bands (ev): -21.8127 -21.8127 -21.5049 -21.5049 -8.5603 -8.5603 -8.0037 -8.0037 -6.8211 -6.8211 -6.3686 -6.3686 -6.0076 -6.0076 -5.9212 -5.9212 -5.8718 -5.8718 2.0118 2.0118 2.4395 2.4395 3.5110 3.5110 4.5149 4.5149 4.8308 4.8308 5.0536 5.0536 7.7603 7.7603 7.8351 7.8351 8.1046 8.1046 8.1095 8.1095 k = 0.0142 0.0246-0.0000 ( 5085 PWs) bands (ev): -21.8134 -21.8134 -21.5046 -21.5046 -8.5602 -8.5602 -8.0007 -8.0007 -6.8220 -6.8220 -6.3652 -6.3652 -5.9991 -5.9991 -5.9238 -5.9238 -5.8779 -5.8779 2.0022 2.0022 2.4328 2.4328 3.5133 3.5133 4.5282 4.5282 4.8615 4.8615 5.0518 5.0518 7.7456 7.7456 7.7998 7.7998 8.0985 8.0985 8.1032 8.1032 k = 0.0071 0.0123-0.0000 ( 5071 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5601 -8.5601 -7.9990 -7.9990 -6.8225 -6.8225 -6.3631 -6.3631 -5.9933 -5.9933 -5.9257 -5.9257 -5.8819 -5.8819 1.9965 1.9965 2.4288 2.4288 3.5147 3.5147 4.5358 4.5358 4.8828 4.8828 5.0485 5.0485 7.7336 7.7336 7.7814 7.7814 8.0947 8.0947 8.0995 8.0995 k = 0.0000 0.0000 0.0000 ( 5067 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5601 -8.5601 -7.9984 -7.9984 -6.8227 -6.8227 -6.3624 -6.3624 -5.9912 -5.9912 -5.9265 -5.9265 -5.8833 -5.8833 1.9946 1.9946 2.4275 2.4275 3.5152 3.5152 4.5384 4.5384 4.8906 4.8906 5.0469 5.0469 7.7288 7.7288 7.7760 7.7760 8.0934 8.0934 8.0983 8.0983 k = 0.0000 0.0000 0.0000 ( 5067 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5601 -8.5601 -7.9984 -7.9984 -6.8227 -6.8227 -6.3624 -6.3624 -5.9912 -5.9912 -5.9265 -5.9265 -5.8833 -5.8833 1.9946 1.9946 2.4275 2.4275 3.5152 3.5152 4.5384 4.5384 4.8906 4.8906 5.0469 5.0469 7.7288 7.7288 7.7760 7.7760 8.0934 8.0934 8.0983 8.0983 k = 0.0000 0.0000 0.0139 ( 5067 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5600 -8.5600 -7.9985 -7.9985 -6.8222 -6.8222 -6.3624 -6.3624 -6.0016 -6.0016 -5.9164 -5.9164 -5.8833 -5.8833 1.9895 1.9895 2.4316 2.4316 3.5165 3.5165 4.5383 4.5383 4.8916 4.8916 5.0466 5.0466 7.7281 7.7281 7.7754 7.7754 8.0951 8.0951 8.1004 8.1004 k = 0.0000 0.0000 0.0278 ( 5079 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5597 -8.5597 -7.9989 -7.9989 -6.8208 -6.8208 -6.3624 -6.3624 -6.0235 -6.0235 -5.8955 -5.8955 -5.8832 -5.8832 1.9750 1.9750 2.4433 2.4433 3.5203 3.5203 4.5381 4.5381 4.8947 4.8947 5.0459 5.0459 7.7260 7.7260 7.7737 7.7737 8.1001 8.1001 8.1064 8.1064 k = 0.0000 0.0000 0.0417 ( 5079 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5592 -8.5592 -7.9994 -7.9994 -6.8185 -6.8185 -6.3624 -6.3624 -6.0489 -6.0489 -5.8832 -5.8832 -5.8716 -5.8716 1.9528 1.9528 2.4609 2.4609 3.5264 3.5264 4.5377 4.5377 4.8997 4.8997 5.0446 5.0446 7.7227 7.7227 7.7709 7.7709 8.1084 8.1084 8.1163 8.1163 k = 0.0000 0.0000 0.0557 ( 5097 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5586 -8.5586 -8.0002 -8.0002 -6.8153 -6.8153 -6.3624 -6.3624 -6.0755 -6.0755 -5.8832 -5.8832 -5.8472 -5.8472 1.9250 1.9250 2.4823 2.4823 3.5348 3.5348 4.5372 4.5372 4.9067 4.9067 5.0428 5.0428 7.7183 7.7183 7.7673 7.7673 8.1196 8.1196 8.1298 8.1298 k = 0.0000 0.0000 0.0696 ( 5085 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5578 -8.5578 -8.0012 -8.0012 -6.8112 -6.8112 -6.3624 -6.3624 -6.1024 -6.1024 -5.8832 -5.8832 -5.8230 -5.8230 1.8935 1.8935 2.5058 2.5058 3.5453 3.5453 4.5366 4.5366 4.9157 4.9157 5.0407 5.0407 7.7132 7.7132 7.7629 7.7629 8.1335 8.1335 8.1463 8.1463 k = 0.0000 0.0000 0.0835 ( 5109 PWs) bands (ev): -21.8140 -21.8140 -21.5044 -21.5044 -8.5568 -8.5568 -8.0024 -8.0024 -6.8063 -6.8063 -6.3624 -6.3624 -6.1293 -6.1293 -5.8832 -5.8832 -5.7995 -5.7995 1.8599 1.8599 2.5300 2.5300 3.5575 3.5575 4.5360 4.5360 4.9264 4.9264 5.0381 5.0381 7.7074 7.7074 7.7580 7.7580 8.1498 8.1498 8.1656 8.1656 k = 0.0000 0.0000 0.0974 ( 5103 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5557 -8.5557 -8.0037 -8.0037 -6.8007 -6.8007 -6.3625 -6.3625 -6.1560 -6.1560 -5.8832 -5.8832 -5.7768 -5.7768 1.8254 1.8254 2.5539 2.5539 3.5711 3.5711 4.5352 4.5352 4.9388 4.9388 5.0353 5.0353 7.7013 7.7013 7.7528 7.7528 8.1679 8.1679 8.1872 8.1872 k = 0.0000 0.0000 0.1113 ( 5103 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5546 -8.5546 -8.0052 -8.0052 -6.7943 -6.7943 -6.3625 -6.3625 -6.1822 -6.1822 -5.8832 -5.8832 -5.7552 -5.7552 1.7910 1.7910 2.5767 2.5767 3.5857 3.5857 4.5345 4.5345 4.9527 4.9527 5.0323 5.0323 7.6950 7.6950 7.7474 7.7474 8.1876 8.1876 8.2105 8.2105 k = 0.0000 0.0000 0.1252 ( 5097 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5533 -8.5533 -8.0067 -8.0067 -6.7872 -6.7872 -6.3625 -6.3625 -6.2077 -6.2077 -5.8831 -5.8831 -5.7348 -5.7348 1.7573 1.7573 2.5981 2.5981 3.6009 3.6009 4.5338 4.5338 4.9678 4.9678 5.0291 5.0291 7.6888 7.6888 7.7419 7.7419 8.2084 8.2084 8.2351 8.2351 k = 0.0000 0.0000 0.1392 ( 5121 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5520 -8.5520 -8.0083 -8.0083 -6.7796 -6.7796 -6.3625 -6.3625 -6.2324 -6.2324 -5.8831 -5.8831 -5.7157 -5.7157 1.7250 1.7250 2.6177 2.6177 3.6163 3.6163 4.5331 4.5331 4.9839 4.9839 5.0258 5.0258 7.6826 7.6826 7.7365 7.7365 8.2300 8.2300 8.2604 8.2604 k = 0.0000 0.0000 0.1531 ( 5121 PWs) bands (ev): -21.8139 -21.8139 -21.5045 -21.5045 -8.5508 -8.5508 -8.0098 -8.0098 -6.7716 -6.7716 -6.3625 -6.3625 -6.2560 -6.2560 -5.8831 -5.8831 -5.6980 -5.6980 1.6945 1.6945 2.6353 2.6353 3.6316 3.6316 4.5324 4.5324 5.0007 5.0007 5.0226 5.0226 7.6768 7.6768 7.7314 7.7314 8.2517 8.2517 8.2859 8.2859 k = 0.0000 0.0000 0.1670 ( 5133 PWs) bands (ev): -21.8139 -21.8139 -21.5046 -21.5046 -8.5495 -8.5495 -8.0114 -8.0114 -6.7634 -6.7634 -6.3625 -6.3625 -6.2785 -6.2785 -5.8831 -5.8831 -5.6819 -5.6819 1.6664 1.6664 2.6510 2.6510 3.6462 3.6462 4.5317 4.5317 5.0176 5.0176 5.0195 5.0195 7.6712 7.6712 7.7265 7.7265 8.2731 8.2731 8.3110 8.3110 k = 0.0000 0.0000 0.1809 ( 5121 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5483 -8.5483 -8.0128 -8.0128 -6.7551 -6.7551 -6.3625 -6.3625 -6.2994 -6.2994 -5.8831 -5.8831 -5.6674 -5.6674 1.6408 1.6408 2.6646 2.6646 3.6598 3.6598 4.5312 4.5312 5.0165 5.0165 5.0344 5.0344 7.6662 7.6662 7.7220 7.7220 8.2937 8.2937 8.3351 8.3351 k = 0.0000 0.0000 0.1948 ( 5109 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5472 -8.5472 -8.0142 -8.0142 -6.7469 -6.7469 -6.3625 -6.3625 -6.3186 -6.3186 -5.8830 -5.8830 -5.6547 -5.6547 1.6181 1.6181 2.6763 2.6763 3.6723 3.6723 4.5307 4.5307 5.0138 5.0138 5.0503 5.0503 7.6617 7.6617 7.7180 7.7180 8.3129 8.3129 8.3576 8.3576 k = 0.0000 0.0000 0.2087 ( 5109 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5462 -8.5462 -8.0154 -8.0154 -6.7391 -6.7391 -6.3625 -6.3625 -6.3357 -6.3357 -5.8830 -5.8830 -5.6438 -5.6438 1.5986 1.5986 2.6861 2.6861 3.6832 3.6832 4.5303 4.5303 5.0113 5.0113 5.0650 5.0650 7.6578 7.6578 7.7145 7.7145 8.3303 8.3303 8.3779 8.3779 k = 0.0000 0.0000 0.2226 ( 5097 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5453 -8.5453 -8.0165 -8.0165 -6.7320 -6.7320 -6.3626 -6.3626 -6.3505 -6.3505 -5.8830 -5.8830 -5.6348 -5.6348 1.5823 1.5823 2.6939 2.6939 3.6923 3.6923 4.5299 4.5299 5.0093 5.0093 5.0778 5.0778 7.6545 7.6545 7.7115 7.7115 8.3454 8.3454 8.3954 8.3954 k = 0.0000 0.0000 0.2366 ( 5085 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5446 -8.5446 -8.0173 -8.0173 -6.7260 -6.7260 -6.3626 -6.3626 -6.3625 -6.3625 -5.8830 -5.8830 -5.6277 -5.6277 1.5696 1.5696 2.7000 2.7000 3.6996 3.6996 4.5297 4.5297 5.0076 5.0076 5.0884 5.0884 7.6519 7.6519 7.7092 7.7092 8.3577 8.3577 8.4097 8.4097 k = 0.0000 0.0000 0.2505 ( 5086 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5441 -8.5441 -8.0179 -8.0179 -6.7214 -6.7214 -6.3714 -6.3714 -6.3626 -6.3626 -5.8830 -5.8830 -5.6226 -5.6226 1.5603 1.5603 2.7043 2.7043 3.7049 3.7049 4.5295 4.5295 5.0064 5.0064 5.0963 5.0963 7.6500 7.6500 7.7075 7.7075 8.3667 8.3667 8.4202 8.4202 k = 0.0000 0.0000 0.2644 ( 5086 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5438 -8.5438 -8.0183 -8.0183 -6.7185 -6.7185 -6.3769 -6.3769 -6.3626 -6.3626 -5.8830 -5.8830 -5.6195 -5.6195 1.5548 1.5548 2.7069 2.7069 3.7081 3.7081 4.5293 4.5293 5.0057 5.0057 5.1011 5.1011 7.6489 7.6489 7.7065 7.7065 8.3723 8.3723 8.4267 8.4267 k = 0.0000 0.0000 0.2783 ( 5086 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5437 -8.5437 -8.0184 -8.0184 -6.7175 -6.7175 -6.3788 -6.3788 -6.3626 -6.3626 -5.8830 -5.8830 -5.6185 -5.6185 1.5529 1.5529 2.7077 2.7077 3.7092 3.7092 4.5293 4.5293 5.0054 5.0054 5.1028 5.1028 7.6485 7.6485 7.7061 7.7061 8.3742 8.3742 8.4289 8.4289 k = 0.0000 0.0000 0.2783 ( 5086 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5437 -8.5437 -8.0184 -8.0184 -6.7175 -6.7175 -6.3788 -6.3788 -6.3626 -6.3626 -5.8830 -5.8830 -5.6185 -5.6185 1.5529 1.5529 2.7077 2.7077 3.7092 3.7092 4.5293 4.5293 5.0054 5.0054 5.1028 5.1028 7.6485 7.6485 7.7061 7.7061 8.3742 8.3742 8.4289 8.4289 k = 0.0122 0.0070 0.2783 ( 5094 PWs) bands (ev): -21.8136 -21.8136 -21.5047 -21.5047 -8.5437 -8.5437 -8.0190 -8.0190 -6.7175 -6.7175 -6.3862 -6.3862 -6.3550 -6.3550 -5.8834 -5.8834 -5.6188 -5.6188 1.5551 1.5551 2.7090 2.7090 3.7085 3.7085 4.5274 4.5274 5.0035 5.0035 5.0974 5.0974 7.6540 7.6540 7.7121 7.7121 8.3714 8.3714 8.4258 8.4258 k = 0.0244 0.0141 0.2783 ( 5096 PWs) bands (ev): -21.8132 -21.8132 -21.5049 -21.5049 -8.5439 -8.5439 -8.0206 -8.0206 -6.7174 -6.7174 -6.3984 -6.3984 -6.3426 -6.3426 -5.8845 -5.8845 -5.6197 -5.6197 1.5619 1.5619 2.7128 2.7128 3.7065 3.7065 4.5216 4.5216 4.9978 4.9978 5.0814 5.0814 7.6681 7.6681 7.7325 7.7325 8.3606 8.3606 8.4199 8.4199 k = 0.0366 0.0211 0.2783 ( 5104 PWs) bands (ev): -21.8125 -21.8125 -21.5052 -21.5052 -8.5442 -8.5442 -8.0234 -8.0234 -6.7173 -6.7173 -6.4111 -6.4111 -6.3295 -6.3295 -5.8863 -5.8863 -5.6212 -5.6212 1.5730 1.5730 2.7192 2.7192 3.7032 3.7032 4.5119 4.5119 4.9884 4.9884 5.0559 5.0559 7.6856 7.6856 7.7715 7.7715 8.3382 8.3382 8.4169 8.4169 k = 0.0488 0.0282 0.2783 ( 5096 PWs) bands (ev): -21.8116 -21.8116 -21.5056 -21.5056 -8.5446 -8.5446 -8.0272 -8.0272 -6.7171 -6.7171 -6.4239 -6.4239 -6.3162 -6.3162 -5.8888 -5.8888 -5.6232 -5.6232 1.5886 1.5886 2.7280 2.7280 3.6985 3.6985 4.4981 4.4981 4.9749 4.9749 5.0228 5.0228 7.7047 7.7047 7.8295 7.8295 8.3052 8.3052 8.4184 8.4184 k = 0.0610 0.0352 0.2783 ( 5110 PWs) bands (ev): -21.8103 -21.8103 -21.5061 -21.5061 -8.5451 -8.5451 -8.0321 -8.0321 -6.7169 -6.7169 -6.4366 -6.4366 -6.3027 -6.3027 -5.8921 -5.8921 -5.6258 -5.6258 1.6085 1.6085 2.7392 2.7392 3.6924 3.6924 4.4800 4.4800 4.9556 4.9556 4.9858 4.9858 7.7263 7.7263 7.9041 7.9041 8.2654 8.2654 8.4232 8.4232 k = 0.0732 0.0422 0.2783 ( 5106 PWs) bands (ev): -21.8088 -21.8088 -21.5068 -21.5068 -8.5457 -8.5457 -8.0380 -8.0380 -6.7167 -6.7167 -6.4492 -6.4492 -6.2892 -6.2892 -5.8960 -5.8960 -5.6289 -5.6289 1.6326 1.6326 2.7527 2.7527 3.6849 3.6849 4.4574 4.4574 4.9223 4.9223 4.9552 4.9552 7.7511 7.7511 7.9923 7.9923 8.2225 8.2225 8.4304 8.4304 k = 0.0854 0.0493 0.2783 ( 5114 PWs) bands (ev): -21.8070 -21.8070 -21.5076 -21.5076 -8.5464 -8.5464 -8.0449 -8.0449 -6.7165 -6.7165 -6.4616 -6.4616 -6.2757 -6.2757 -5.9005 -5.9005 -5.6325 -5.6325 1.6607 1.6607 2.7683 2.7683 3.6760 3.6760 4.4300 4.4300 4.8758 4.8758 4.9324 4.9324 7.7795 7.7795 8.0876 8.0876 8.1830 8.1830 8.4395 8.4395 k = 0.0976 0.0563 0.2783 ( 5114 PWs) bands (ev): -21.8050 -21.8050 -21.5085 -21.5085 -8.5471 -8.5471 -8.0528 -8.0528 -6.7164 -6.7164 -6.4737 -6.4737 -6.2621 -6.2621 -5.9057 -5.9057 -5.6365 -5.6365 1.6928 1.6928 2.7859 2.7859 3.6657 3.6657 4.3979 4.3979 4.8245 4.8245 4.9109 4.9109 7.8115 7.8115 8.1154 8.1154 8.2213 8.2213 8.4501 8.4501 k = 0.1098 0.0634 0.2783 ( 5116 PWs) bands (ev): -21.8027 -21.8027 -21.5095 -21.5095 -8.5480 -8.5480 -8.0616 -8.0616 -6.7164 -6.7164 -6.4856 -6.4856 -6.2486 -6.2486 -5.9114 -5.9114 -5.6410 -5.6410 1.7285 1.7285 2.8053 2.8053 3.6538 3.6538 4.3610 4.3610 4.7716 4.7716 4.8893 4.8893 7.8473 7.8473 8.0752 8.0752 8.3376 8.3376 8.4623 8.4623 k = 0.1220 0.0704 0.2783 ( 5110 PWs) bands (ev): -21.8002 -21.8002 -21.5107 -21.5107 -8.5489 -8.5489 -8.0713 -8.0713 -6.7165 -6.7165 -6.4971 -6.4971 -6.2351 -6.2351 -5.9176 -5.9176 -5.6458 -5.6458 1.7678 1.7678 2.8263 2.8263 3.6405 3.6405 4.3197 4.3197 4.7184 4.7184 4.8676 4.8676 7.8865 7.8865 8.0320 8.0320 8.4655 8.4655 8.4770 8.4770 k = 0.1341 0.0774 0.2783 ( 5102 PWs) bands (ev): -21.7974 -21.7974 -21.5120 -21.5120 -8.5498 -8.5498 -8.0817 -8.0817 -6.7167 -6.7167 -6.5083 -6.5083 -6.2217 -6.2217 -5.9241 -5.9241 -5.6510 -5.6510 1.8103 1.8103 2.8486 2.8486 3.6257 3.6257 4.2746 4.2746 4.6658 4.6658 4.8459 4.8459 7.9290 7.9290 7.9902 7.9902 8.4903 8.4903 8.6042 8.6042 k = 0.1463 0.0845 0.2783 ( 5112 PWs) bands (ev): -21.7944 -21.7944 -21.5134 -21.5134 -8.5509 -8.5509 -8.0929 -8.0929 -6.7172 -6.7172 -6.5189 -6.5189 -6.2085 -6.2085 -5.9311 -5.9311 -5.6566 -5.6566 1.8559 1.8559 2.8719 2.8719 3.6094 3.6094 4.2262 4.2262 4.6142 4.6142 4.8245 4.8245 7.9498 7.9498 7.9756 7.9756 8.5066 8.5066 8.7477 8.7477 k = 0.1585 0.0915 0.2783 ( 5114 PWs) bands (ev): -21.7911 -21.7911 -21.5149 -21.5149 -8.5519 -8.5519 -8.1049 -8.1049 -6.7180 -6.7180 -6.5291 -6.5291 -6.1955 -6.1955 -5.9382 -5.9382 -5.6624 -5.6624 1.9043 1.9043 2.8959 2.8959 3.5919 3.5919 4.1756 4.1756 4.5637 4.5637 4.8035 4.8035 7.9138 7.9138 8.0234 8.0234 8.5245 8.5245 8.8967 8.8967 k = 0.1707 0.0986 0.2783 ( 5114 PWs) bands (ev): -21.7877 -21.7877 -21.5165 -21.5165 -8.5529 -8.5529 -8.1174 -8.1174 -6.7191 -6.7191 -6.5386 -6.5386 -6.1828 -6.1828 -5.9454 -5.9454 -5.6685 -5.6685 1.9550 1.9550 2.9200 2.9200 3.5732 3.5732 4.1238 4.1238 4.5147 4.5147 4.7829 4.7829 7.8808 7.8808 8.0738 8.0738 8.5442 8.5442 9.0501 9.0501 k = 0.1829 0.1056 0.2783 ( 5108 PWs) bands (ev): -21.7841 -21.7841 -21.5183 -21.5183 -8.5540 -8.5540 -8.1306 -8.1306 -6.7207 -6.7207 -6.5474 -6.5474 -6.1704 -6.1704 -5.9526 -5.9526 -5.6748 -5.6748 2.0079 2.0079 2.9439 2.9439 3.5538 3.5538 4.0715 4.0715 4.4670 4.4670 4.7629 4.7629 7.8516 7.8516 8.1255 8.1255 8.5664 8.5664 9.2068 9.2068 k = 0.1951 0.1127 0.2783 ( 5106 PWs) bands (ev): -21.7802 -21.7802 -21.5202 -21.5202 -8.5550 -8.5550 -8.1442 -8.1442 -6.7227 -6.7227 -6.5554 -6.5554 -6.1586 -6.1586 -5.9595 -5.9595 -5.6813 -5.6813 2.0625 2.0625 2.9668 2.9668 3.5340 3.5340 4.0198 4.0198 4.4208 4.4208 4.7435 4.7435 7.8265 7.8265 8.1774 8.1774 8.5918 8.5918 9.3644 9.3644 k = 0.2073 0.1197 0.2783 ( 5100 PWs) bands (ev): -21.7762 -21.7762 -21.5222 -21.5222 -8.5559 -8.5559 -8.1583 -8.1583 -6.7252 -6.7252 -6.5626 -6.5626 -6.1475 -6.1475 -5.9660 -5.9660 -5.6880 -5.6880 2.1183 2.1183 2.9881 2.9881 3.5143 3.5143 3.9695 3.9695 4.3761 4.3761 4.7245 4.7245 7.8056 7.8056 8.2281 8.2281 8.6217 8.6217 9.5086 9.5086 k = 0.2195 0.1267 0.2783 ( 5096 PWs) bands (ev): -21.7720 -21.7720 -21.5244 -21.5244 -8.5568 -8.5568 -8.1728 -8.1728 -6.7283 -6.7283 -6.5690 -6.5690 -6.1374 -6.1374 -5.9717 -5.9717 -5.6949 -5.6949 2.1750 2.1750 3.0068 3.0068 3.4957 3.4957 3.9213 3.9213 4.3330 4.3330 4.7061 4.7061 7.7891 7.7891 8.2759 8.2759 8.6575 8.6575 9.5479 9.5479 k = 0.2317 0.1338 0.2783 ( 5096 PWs) bands (ev): -21.7677 -21.7677 -21.5266 -21.5266 -8.5577 -8.5577 -8.1875 -8.1875 -6.7319 -6.7319 -6.5744 -6.5744 -6.1284 -6.1284 -5.9764 -5.9764 -5.7020 -5.7020 2.2320 2.2320 3.0221 3.0221 3.4789 3.4789 3.8759 3.8759 4.2916 4.2916 4.6881 4.6881 7.7772 7.7772 8.3189 8.3189 8.7010 8.7010 9.5424 9.5424 k = 0.2439 0.1408 0.2783 ( 5098 PWs) bands (ev): -21.7633 -21.7633 -21.5290 -21.5290 -8.5584 -8.5584 -8.2026 -8.2026 -6.7361 -6.7361 -6.5789 -6.5789 -6.1210 -6.1210 -5.9798 -5.9798 -5.7091 -5.7091 2.2886 2.2886 3.0330 3.0330 3.4647 3.4647 3.8341 3.8341 4.2518 4.2518 4.6706 4.6706 7.7698 7.7698 8.3559 8.3559 8.7531 8.7531 9.5311 9.5311 k = 0.2561 0.1479 0.2783 ( 5094 PWs) bands (ev): -21.7587 -21.7587 -21.5315 -21.5315 -8.5590 -8.5590 -8.2177 -8.2177 -6.7408 -6.7408 -6.5825 -6.5825 -6.1154 -6.1154 -5.9813 -5.9813 -5.7164 -5.7164 2.3442 2.3442 3.0389 3.0389 3.4537 3.4537 3.7966 3.7966 4.2138 4.2138 4.6536 4.6536 7.7672 7.7672 8.3862 8.3862 8.8145 8.8145 9.5171 9.5171 k = 0.2683 0.1549 0.2783 ( 5092 PWs) bands (ev): -21.7540 -21.7540 -21.5341 -21.5341 -8.5594 -8.5594 -8.2330 -8.2330 -6.7459 -6.7459 -6.5852 -6.5852 -6.1118 -6.1118 -5.9810 -5.9810 -5.7237 -5.7237 2.3979 2.3979 3.0398 3.0398 3.4457 3.4457 3.7645 3.7645 4.1776 4.1776 4.6371 4.6371 7.7691 7.7691 8.4101 8.4101 8.8846 8.8846 9.5010 9.5010 k = 0.2805 0.1619 0.2783 ( 5096 PWs) bands (ev): -21.7492 -21.7492 -21.5368 -21.5368 -8.5596 -8.5596 -8.2483 -8.2483 -6.7514 -6.7514 -6.5872 -6.5872 -6.1103 -6.1103 -5.9786 -5.9786 -5.7311 -5.7311 2.4488 2.4488 3.0364 3.0364 3.4400 3.4400 3.7388 3.7388 4.1430 4.1430 4.6211 4.6211 7.7755 7.7755 8.4285 8.4285 8.9626 8.9626 9.4834 9.4834 k = 0.2927 0.1690 0.2783 ( 5092 PWs) bands (ev): -21.7444 -21.7444 -21.5396 -21.5396 -8.5597 -8.5597 -8.2636 -8.2636 -6.7571 -6.7571 -6.5886 -6.5886 -6.1106 -6.1106 -5.9744 -5.9744 -5.7385 -5.7385 2.4957 2.4957 3.0298 3.0298 3.4351 3.4351 3.7206 3.7206 4.1102 4.1102 4.6056 4.6056 7.7864 7.7864 8.4424 8.4424 9.0475 9.0475 9.4645 9.4645 k = 0.3049 0.1760 0.2783 ( 5088 PWs) bands (ev): -21.7395 -21.7395 -21.5424 -21.5424 -8.5595 -8.5595 -8.2788 -8.2788 -6.7631 -6.7631 -6.5893 -6.5893 -6.1125 -6.1125 -5.9687 -5.9687 -5.7458 -5.7458 2.5372 2.5372 3.0220 3.0220 3.4298 3.4298 3.7108 3.7108 4.0791 4.0791 4.5906 4.5906 7.8014 7.8014 8.4526 8.4526 9.1381 9.1381 9.4450 9.4450 k = 0.3171 0.1831 0.2783 ( 5104 PWs) bands (ev): -21.7346 -21.7346 -21.5454 -21.5454 -8.5591 -8.5591 -8.2938 -8.2938 -6.7690 -6.7690 -6.5895 -6.5895 -6.1155 -6.1155 -5.9618 -5.9618 -5.7532 -5.7532 2.5720 2.5720 3.0147 3.0147 3.4233 3.4233 3.7093 3.7093 4.0498 4.0498 4.5763 4.5763 7.8203 7.8203 8.4599 8.4599 9.2337 9.2337 9.4253 9.4253 k = 0.3293 0.1901 0.2783 ( 5096 PWs) bands (ev): -21.7297 -21.7297 -21.5484 -21.5484 -8.5584 -8.5584 -8.3086 -8.3086 -6.7750 -6.7750 -6.5894 -6.5894 -6.1194 -6.1194 -5.9541 -5.9541 -5.7604 -5.7604 2.5988 2.5988 3.0096 3.0096 3.4162 3.4162 3.7151 3.7151 4.0222 4.0222 4.5625 4.5625 7.8428 7.8428 8.4649 8.4649 9.3334 9.3334 9.4064 9.4064 k = 0.3415 0.1971 0.2783 ( 5104 PWs) bands (ev): -21.7248 -21.7248 -21.5515 -21.5515 -8.5574 -8.5574 -8.3230 -8.3230 -6.7809 -6.7809 -6.5889 -6.5889 -6.1237 -6.1237 -5.9460 -5.9460 -5.7676 -5.7676 2.6169 2.6169 3.0076 3.0076 3.4096 3.4096 3.7262 3.7262 3.9967 3.9967 4.5495 4.5495 7.8684 7.8684 8.4680 8.4680 9.3861 9.3861 9.4393 9.4393 k = 0.3537 0.2042 0.2783 ( 5098 PWs) bands (ev): -21.7200 -21.7200 -21.5546 -21.5546 -8.5561 -8.5561 -8.3372 -8.3372 -6.7865 -6.7865 -6.5881 -6.5881 -6.1282 -6.1282 -5.9376 -5.9376 -5.7746 -5.7746 2.6264 2.6264 3.0084 3.0084 3.4051 3.4051 3.7405 3.7405 3.9738 3.9738 4.5371 4.5371 7.8967 7.8967 8.4698 8.4698 9.3698 9.3698 9.5460 9.5460 k = 0.3659 0.2112 0.2783 ( 5110 PWs) bands (ev): -21.7153 -21.7153 -21.5577 -21.5577 -8.5546 -8.5546 -8.3509 -8.3509 -6.7920 -6.7920 -6.5872 -6.5872 -6.1328 -6.1328 -5.9292 -5.9292 -5.7815 -5.7815 2.6284 2.6284 3.0109 3.0109 3.4042 3.4042 3.7554 3.7554 3.9542 3.9542 4.5255 4.5255 7.9272 7.9272 8.4705 8.4705 9.3548 9.3548 9.6562 9.6562 k = 0.3780 0.2183 0.2783 ( 5120 PWs) bands (ev): -21.7107 -21.7107 -21.5608 -21.5608 -8.5527 -8.5527 -8.3641 -8.3641 -6.7971 -6.7971 -6.5861 -6.5861 -6.1372 -6.1372 -5.9209 -5.9209 -5.7882 -5.7882 2.6247 2.6247 3.0136 3.0136 3.4078 3.4078 3.7677 3.7677 3.9398 3.9398 4.5147 4.5147 7.9591 7.9591 8.4704 8.4704 9.3420 9.3420 9.7690 9.7690 k = 0.3902 0.2253 0.2783 ( 5124 PWs) bands (ev): -21.7062 -21.7062 -21.5639 -21.5639 -8.5505 -8.5505 -8.3767 -8.3767 -6.8019 -6.8019 -6.5850 -6.5850 -6.1415 -6.1415 -5.9129 -5.9129 -5.7947 -5.7947 2.6170 2.6170 3.0153 3.0153 3.4163 3.4163 3.7741 3.7741 3.9325 3.9325 4.5048 4.5048 7.9917 7.9917 8.4697 8.4697 9.3319 9.3319 9.8445 9.8445 k = 0.4024 0.2323 0.2783 ( 5120 PWs) bands (ev): -21.7020 -21.7020 -21.5668 -21.5668 -8.5480 -8.5480 -8.3887 -8.3887 -6.8063 -6.8063 -6.5838 -6.5838 -6.1454 -6.1454 -5.9051 -5.9051 -5.8009 -5.8009 2.6070 2.6070 3.0152 3.0152 3.4295 3.4295 3.7724 3.7724 3.9337 3.9337 4.4958 4.4958 8.0242 8.0242 8.4686 8.4686 9.3247 9.3247 9.8433 9.8433 k = 0.4146 0.2394 0.2783 ( 5120 PWs) bands (ev): -21.6980 -21.6980 -21.5696 -21.5696 -8.5453 -8.5453 -8.3999 -8.3999 -6.8102 -6.8102 -6.5827 -6.5827 -6.1490 -6.1490 -5.8977 -5.8977 -5.8070 -5.8070 2.5961 2.5961 3.0134 3.0134 3.4466 3.4466 3.7628 3.7628 3.9422 3.9422 4.4878 4.4878 8.0558 8.0558 8.4672 8.4672 9.3207 9.3207 9.8372 9.8372 k = 0.4268 0.2464 0.2783 ( 5124 PWs) bands (ev): -21.6944 -21.6944 -21.5723 -21.5723 -8.5424 -8.5424 -8.4104 -8.4104 -6.8137 -6.8137 -6.5817 -6.5817 -6.1521 -6.1521 -5.8907 -5.8907 -5.8127 -5.8127 2.5852 2.5852 3.0103 3.0103 3.4667 3.4667 3.7475 3.7475 3.9548 3.9548 4.4807 4.4807 8.0856 8.0856 8.4658 8.4658 9.3198 9.3198 9.8266 9.8266 k = 0.4390 0.2535 0.2783 ( 5124 PWs) bands (ev): -21.6911 -21.6911 -21.5747 -21.5747 -8.5394 -8.5394 -8.4198 -8.4198 -6.8167 -6.8167 -6.5807 -6.5807 -6.1549 -6.1549 -5.8841 -5.8841 -5.8182 -5.8182 2.5750 2.5750 3.0065 3.0065 3.4890 3.4890 3.7286 3.7286 3.9689 3.9689 4.4747 4.4747 8.1126 8.1126 8.4645 8.4645 9.3217 9.3217 9.8120 9.8120 k = 0.4512 0.2605 0.2783 ( 5112 PWs) bands (ev): -21.6883 -21.6883 -21.5768 -21.5768 -8.5364 -8.5364 -8.4281 -8.4281 -6.8191 -6.8191 -6.5799 -6.5799 -6.1571 -6.1571 -5.8781 -5.8781 -5.8233 -5.8233 2.5661 2.5661 3.0025 3.0025 3.5128 3.5128 3.7075 3.7075 3.9824 3.9824 4.4697 4.4697 8.1361 8.1361 8.4632 8.4632 9.3261 9.3261 9.7950 9.7950 k = 0.4634 0.2676 0.2783 ( 5118 PWs) bands (ev): -21.6861 -21.6861 -21.5785 -21.5785 -8.5337 -8.5337 -8.4349 -8.4349 -6.8211 -6.8211 -6.5792 -6.5792 -6.1589 -6.1589 -5.8728 -5.8728 -5.8280 -5.8280 2.5588 2.5588 2.9989 2.9989 3.5373 3.5373 3.6851 3.6851 3.9940 3.9940 4.4658 4.4658 8.1552 8.1552 8.4622 8.4622 9.3318 9.3318 9.7776 9.7776 k = 0.4756 0.2746 0.2783 ( 5112 PWs) bands (ev): -21.6844 -21.6844 -21.5798 -21.5798 -8.5314 -8.5314 -8.4402 -8.4402 -6.8225 -6.8225 -6.5788 -6.5788 -6.1602 -6.1602 -5.8683 -5.8683 -5.8320 -5.8320 2.5535 2.5535 2.9961 2.9961 3.5622 3.5622 3.6617 3.6617 4.0028 4.0028 4.4630 4.4630 8.1694 8.1694 8.4614 8.4614 9.3375 9.3375 9.7624 9.7624 k = 0.4878 0.2816 0.2783 ( 5104 PWs) bands (ev): -21.6834 -21.6834 -21.5806 -21.5806 -8.5299 -8.5299 -8.4435 -8.4435 -6.8233 -6.8233 -6.5785 -6.5785 -6.1610 -6.1610 -5.8651 -5.8651 -5.8349 -5.8349 2.5502 2.5502 2.9943 2.9943 3.5870 3.5870 3.6379 3.6379 4.0083 4.0083 4.4613 4.4613 8.1781 8.1781 8.4609 8.4609 9.3418 9.3418 9.7519 9.7519 k = 0.5000 0.2887 0.2783 ( 5100 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5294 -8.5294 -8.4446 -8.4446 -6.8236 -6.8236 -6.5784 -6.5784 -6.1612 -6.1612 -5.8639 -5.8639 -5.8359 -5.8359 2.5491 2.5491 2.9937 2.9937 3.6069 3.6069 3.6183 3.6183 4.0101 4.0101 4.4608 4.4608 8.1810 8.1810 8.4608 8.4608 9.3434 9.3434 9.7482 9.7482 k = 0.5000 0.2887 0.2783 ( 5100 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5294 -8.5294 -8.4446 -8.4446 -6.8236 -6.8236 -6.5784 -6.5784 -6.1612 -6.1612 -5.8639 -5.8639 -5.8359 -5.8359 2.5491 2.5491 2.9937 2.9937 3.6069 3.6069 3.6183 3.6183 4.0101 4.0101 4.4608 4.4608 8.1810 8.1810 8.4608 8.4608 9.3434 9.3434 9.7482 9.7482 k = 0.4931 0.3007 0.2783 ( 5102 PWs) bands (ev): -21.6829 -21.6829 -21.5809 -21.5809 -8.5294 -8.5294 -8.4447 -8.4447 -6.8245 -6.8245 -6.5776 -6.5776 -6.1614 -6.1614 -5.8678 -5.8678 -5.8320 -5.8320 2.5508 2.5508 2.9941 2.9941 3.6068 3.6068 3.6190 3.6190 4.0090 4.0090 4.4580 4.4580 8.1828 8.1828 8.4617 8.4617 9.3463 9.3463 9.7458 9.7458 k = 0.4861 0.3127 0.2783 ( 5098 PWs) bands (ev): -21.6826 -21.6826 -21.5812 -21.5812 -8.5293 -8.5293 -8.4448 -8.4448 -6.8272 -6.8272 -6.5753 -6.5753 -6.1621 -6.1621 -5.8762 -5.8762 -5.8236 -5.8236 2.5560 2.5560 2.9954 2.9954 3.6066 3.6066 3.6210 3.6210 4.0055 4.0055 4.4500 4.4500 8.1880 8.1880 8.4645 8.4645 9.3547 9.3547 9.7387 9.7387 k = 0.4792 0.3248 0.2783 ( 5094 PWs) bands (ev): -21.6820 -21.6820 -21.5816 -21.5816 -8.5292 -8.5292 -8.4450 -8.4450 -6.8316 -6.8316 -6.5716 -6.5716 -6.1631 -6.1631 -5.8859 -5.8859 -5.8139 -5.8139 2.5646 2.5646 2.9976 2.9976 3.6062 3.6062 3.6242 3.6242 3.9999 3.9999 4.4368 4.4368 8.1965 8.1965 8.4691 8.4691 9.3685 9.3685 9.7275 9.7275 k = 0.4722 0.3368 0.2783 ( 5090 PWs) bands (ev): -21.6813 -21.6813 -21.5822 -21.5822 -8.5291 -8.5291 -8.4453 -8.4453 -6.8375 -6.8375 -6.5666 -6.5666 -6.1647 -6.1647 -5.8959 -5.8959 -5.8039 -5.8039 2.5764 2.5764 3.0006 3.0006 3.6057 3.6057 3.6286 3.6286 3.9921 3.9921 4.4186 4.4186 8.2083 8.2083 8.4755 8.4755 9.3875 9.3875 9.7129 9.7129 k = 0.4653 0.3488 0.2783 ( 5102 PWs) bands (ev): -21.6803 -21.6803 -21.5829 -21.5829 -8.5289 -8.5289 -8.4457 -8.4457 -6.8446 -6.8446 -6.5606 -6.5606 -6.1668 -6.1668 -5.9057 -5.9057 -5.7939 -5.7939 2.5914 2.5914 3.0044 3.0044 3.6051 3.6051 3.6341 3.6341 3.9824 3.9824 4.3960 4.3960 8.2231 8.2231 8.4837 8.4837 9.4113 9.4113 9.6955 9.6955 k = 0.4583 0.3608 0.2783 ( 5106 PWs) bands (ev): -21.6791 -21.6791 -21.5838 -21.5838 -8.5287 -8.5287 -8.4462 -8.4462 -6.8527 -6.8527 -6.5537 -6.5537 -6.1695 -6.1695 -5.9151 -5.9151 -5.7841 -5.7841 2.6094 2.6094 3.0091 3.0091 3.6044 3.6044 3.6405 3.6405 3.9709 3.9709 4.3692 4.3692 8.2410 8.2410 8.4936 8.4936 9.4391 9.4391 9.6765 9.6765 k = 0.4514 0.3729 0.2783 ( 5114 PWs) bands (ev): -21.6777 -21.6777 -21.5849 -21.5849 -8.5285 -8.5285 -8.4469 -8.4469 -6.8615 -6.8615 -6.5462 -6.5462 -6.1729 -6.1729 -5.9240 -5.9240 -5.7746 -5.7746 2.6300 2.6300 3.0145 3.0145 3.6036 3.6036 3.6476 3.6476 3.9579 3.9579 4.3390 4.3390 8.2616 8.2616 8.5052 8.5052 9.4698 9.4698 9.6567 9.6567 k = 0.4444 0.3849 0.2783 ( 5110 PWs) bands (ev): -21.6761 -21.6761 -21.5862 -21.5862 -8.5282 -8.5282 -8.4476 -8.4476 -6.8709 -6.8709 -6.5382 -6.5382 -6.1769 -6.1769 -5.9322 -5.9322 -5.7655 -5.7655 2.6530 2.6530 3.0207 3.0207 3.6027 3.6027 3.6555 3.6555 3.9437 3.9437 4.3057 4.3057 8.2850 8.2850 8.5184 8.5184 9.5016 9.5016 9.6377 9.6377 k = 0.4375 0.3969 0.2783 ( 5108 PWs) bands (ev): -21.6743 -21.6743 -21.5876 -21.5876 -8.5278 -8.5278 -8.4485 -8.4485 -6.8805 -6.8805 -6.5298 -6.5298 -6.1817 -6.1817 -5.9397 -5.9397 -5.7568 -5.7568 2.6780 2.6780 3.0277 3.0277 3.6015 3.6015 3.6637 3.6637 3.9286 3.9286 4.2699 4.2699 8.3112 8.3112 8.5332 8.5332 9.5300 9.5300 9.6231 9.6231 k = 0.4306 0.4090 0.2783 ( 5116 PWs) bands (ev): -21.6723 -21.6723 -21.5892 -21.5892 -8.5273 -8.5273 -8.4496 -8.4496 -6.8902 -6.8902 -6.5212 -6.5212 -6.1873 -6.1873 -5.9464 -5.9464 -5.7486 -5.7486 2.7046 2.7046 3.0355 3.0355 3.6001 3.6001 3.6722 3.6722 3.9130 3.9130 4.2324 4.2324 8.3400 8.3400 8.5494 8.5494 9.5447 9.5447 9.6216 9.6216 k = 0.4236 0.4210 0.2783 ( 5112 PWs) bands (ev): -21.6701 -21.6701 -21.5909 -21.5909 -8.5268 -8.5268 -8.4508 -8.4508 -6.8999 -6.8999 -6.5123 -6.5123 -6.1936 -6.1936 -5.9522 -5.9522 -5.7409 -5.7409 2.7323 2.7323 3.0441 3.0441 3.5983 3.5983 3.6808 3.6808 3.8972 3.8972 4.1937 4.1937 8.3715 8.3715 8.5671 8.5671 9.5391 9.5391 9.6381 9.6381 k = 0.4167 0.4330 0.2783 ( 5108 PWs) bands (ev): -21.6678 -21.6678 -21.5928 -21.5928 -8.5262 -8.5262 -8.4522 -8.4522 -6.9094 -6.9094 -6.5035 -6.5035 -6.2005 -6.2005 -5.9571 -5.9571 -5.7338 -5.7338 2.7606 2.7606 3.0536 3.0536 3.5962 3.5962 3.6891 3.6891 3.8819 3.8819 4.1543 4.1543 8.4057 8.4057 8.5862 8.5862 9.5233 9.5233 9.6595 9.6595 k = 0.4097 0.4450 0.2783 ( 5102 PWs) bands (ev): -21.6653 -21.6653 -21.5949 -21.5949 -8.5255 -8.5255 -8.4537 -8.4537 -6.9186 -6.9186 -6.4946 -6.4946 -6.2081 -6.2081 -5.9613 -5.9613 -5.7271 -5.7271 2.7887 2.7887 3.0641 3.0641 3.5934 3.5934 3.6971 3.6971 3.8674 3.8674 4.1150 4.1150 8.4427 8.4427 8.6066 8.6066 9.5045 9.5045 9.6748 9.6748 k = 0.4028 0.4571 0.2783 ( 5102 PWs) bands (ev): -21.6626 -21.6626 -21.5972 -21.5972 -8.5247 -8.5247 -8.4554 -8.4554 -6.9273 -6.9273 -6.4858 -6.4858 -6.2160 -6.2160 -5.9647 -5.9647 -5.7211 -5.7211 2.8159 2.8159 3.0756 3.0756 3.5900 3.5900 3.7046 3.7046 3.8543 3.8543 4.0762 4.0762 8.4823 8.4823 8.6284 8.6284 9.4850 9.4850 9.6779 9.6779 k = 0.3958 0.4691 0.2783 ( 5106 PWs) bands (ev): -21.6597 -21.6597 -21.5996 -21.5996 -8.5237 -8.5237 -8.4573 -8.4573 -6.9354 -6.9354 -6.4771 -6.4771 -6.2244 -6.2244 -5.9675 -5.9675 -5.7155 -5.7155 2.8415 2.8415 3.0884 3.0884 3.5859 3.5859 3.7113 3.7113 3.8430 3.8430 4.0385 4.0385 8.5245 8.5245 8.6514 8.6514 9.4655 9.4655 9.6651 9.6651 k = 0.3889 0.4811 0.2783 ( 5102 PWs) bands (ev): -21.6567 -21.6567 -21.6022 -21.6022 -8.5227 -8.5227 -8.4593 -8.4593 -6.9429 -6.9429 -6.4687 -6.4687 -6.2328 -6.2328 -5.9696 -5.9696 -5.7106 -5.7106 2.8647 2.8647 3.1024 3.1024 3.5811 3.5811 3.7171 3.7171 3.8338 3.8338 4.0026 4.0026 8.5689 8.5689 8.6758 8.6758 9.4464 9.4464 9.6355 9.6355 k = 0.3819 0.4932 0.2783 ( 5102 PWs) bands (ev): -21.6536 -21.6536 -21.6049 -21.6049 -8.5216 -8.5216 -8.4614 -8.4614 -6.9497 -6.9497 -6.4605 -6.4605 -6.2413 -6.2413 -5.9713 -5.9713 -5.7063 -5.7063 2.8849 2.8849 3.1173 3.1173 3.5759 3.5759 3.7219 3.7219 3.8267 3.8267 3.9690 3.9690 8.6150 8.6150 8.7018 8.7018 9.4274 9.4274 9.5915 9.5915 k = 0.3750 0.5052 0.2783 ( 5100 PWs) bands (ev): -21.6503 -21.6503 -21.6078 -21.6078 -8.5204 -8.5204 -8.4636 -8.4636 -6.9556 -6.9556 -6.4529 -6.4529 -6.2495 -6.2495 -5.9725 -5.9725 -5.7025 -5.7025 2.9017 2.9017 3.1327 3.1327 3.5707 3.5707 3.7256 3.7256 3.8219 3.8219 3.9384 3.9384 8.6617 8.6617 8.7299 8.7299 9.4078 9.4078 9.5376 9.5376 k = 0.3681 0.5172 0.2783 ( 5096 PWs) bands (ev): -21.6469 -21.6469 -21.6109 -21.6109 -8.5191 -8.5191 -8.4658 -8.4658 -6.9608 -6.9608 -6.4458 -6.4458 -6.2571 -6.2571 -5.9734 -5.9734 -5.6994 -5.6994 2.9151 2.9151 3.1479 3.1479 3.5659 3.5659 3.7281 3.7281 3.8189 3.8189 3.9112 3.9112 8.7070 8.7070 8.7608 8.7608 9.3851 9.3851 9.4810 9.4810 k = 0.3611 0.5292 0.2783 ( 5100 PWs) bands (ev): -21.6434 -21.6434 -21.6141 -21.6141 -8.5178 -8.5178 -8.4680 -8.4680 -6.9650 -6.9650 -6.4396 -6.4396 -6.2641 -6.2641 -5.9740 -5.9740 -5.6968 -5.6968 2.9252 2.9252 3.1618 3.1618 3.5623 3.5623 3.7293 3.7293 3.8176 3.8176 3.8881 3.8881 8.7481 8.7481 8.7957 8.7957 9.3521 9.3521 9.4331 9.4331 k = 0.3542 0.5413 0.2783 ( 5100 PWs) bands (ev): -21.6398 -21.6398 -21.6175 -21.6175 -8.5165 -8.5165 -8.4700 -8.4700 -6.9684 -6.9684 -6.4343 -6.4343 -6.2699 -6.2699 -5.9743 -5.9743 -5.6949 -5.6949 2.9323 2.9323 3.1734 3.1734 3.5601 3.5601 3.7292 3.7292 3.8176 3.8176 3.8695 3.8695 8.7838 8.7838 8.8330 8.8330 9.3035 9.3035 9.4041 9.4041 k = 0.3472 0.5533 0.2783 ( 5108 PWs) bands (ev): -21.6361 -21.6361 -21.6210 -21.6210 -8.5155 -8.5155 -8.4717 -8.4717 -6.9708 -6.9708 -6.4303 -6.4303 -6.2744 -6.2744 -5.9746 -5.9746 -5.6935 -5.6935 2.9369 2.9369 3.1820 3.1820 3.5594 3.5594 3.7282 3.7282 3.8187 3.8187 3.8557 3.8557 8.8152 8.8152 8.8659 8.8659 9.2513 9.2513 9.3884 9.3884 k = 0.3403 0.5653 0.2783 ( 5114 PWs) bands (ev): -21.6323 -21.6323 -21.6247 -21.6247 -8.5147 -8.5147 -8.4729 -8.4729 -6.9722 -6.9722 -6.4278 -6.4278 -6.2772 -6.2772 -5.9747 -5.9747 -5.6927 -5.6927 2.9393 2.9393 3.1871 3.1871 3.5597 3.5597 3.7268 3.7268 3.8201 3.8201 3.8470 3.8470 8.8436 8.8436 8.8835 8.8835 9.2117 9.2117 9.3799 9.3799 k = 0.3333 0.5774 0.2783 ( 5118 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5144 -8.5144 -8.4733 -8.4733 -6.9727 -6.9727 -6.4269 -6.4269 -6.2782 -6.2782 -5.9747 -5.9747 -5.6924 -5.6924 2.9401 2.9401 3.1887 3.1887 3.5601 3.5601 3.7262 3.7262 3.8208 3.8208 3.8440 3.8440 8.8637 8.8637 8.8798 8.8798 9.1974 9.1974 9.3771 9.3771 k = 0.3333 0.5774 0.2783 ( 5118 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5144 -8.5144 -8.4733 -8.4733 -6.9727 -6.9727 -6.4269 -6.4269 -6.2782 -6.2782 -5.9747 -5.9747 -5.6924 -5.6924 2.9401 2.9401 3.1887 3.1887 3.5601 3.5601 3.7262 3.7262 3.8208 3.8208 3.8440 3.8440 8.8637 8.8637 8.8798 8.8798 9.1974 9.1974 9.3771 9.3771 k = 0.3262 0.5651 0.2783 ( 5116 PWs) bands (ev): -21.6325 -21.6325 -21.6245 -21.6245 -8.5147 -8.5147 -8.4728 -8.4728 -6.9722 -6.9722 -6.4278 -6.4278 -6.2772 -6.2772 -5.9747 -5.9747 -5.6927 -5.6927 2.9394 2.9394 3.1872 3.1872 3.5593 3.5593 3.7269 3.7269 3.8202 3.8202 3.8469 3.8469 8.8314 8.8314 8.8971 8.8971 9.2098 9.2098 9.3802 9.3802 k = 0.3191 0.5528 0.2783 ( 5116 PWs) bands (ev): -21.6367 -21.6367 -21.6204 -21.6204 -8.5158 -8.5158 -8.4712 -8.4712 -6.9707 -6.9707 -6.4304 -6.4304 -6.2742 -6.2742 -5.9746 -5.9746 -5.6935 -5.6935 2.9379 2.9379 3.1832 3.1832 3.5564 3.5564 3.7288 3.7288 3.8196 3.8196 3.8548 3.8548 8.7737 8.7737 8.9170 8.9170 9.2384 9.2384 9.3901 9.3901 k = 0.3121 0.5405 0.2783 ( 5110 PWs) bands (ev): -21.6410 -21.6410 -21.6163 -21.6163 -8.5176 -8.5176 -8.4684 -8.4684 -6.9683 -6.9683 -6.4344 -6.4344 -6.2695 -6.2695 -5.9746 -5.9746 -5.6948 -5.6948 2.9357 2.9357 3.1773 3.1773 3.5510 3.5510 3.7303 3.7303 3.8203 3.8203 3.8669 3.8669 8.7064 8.7064 8.9325 8.9325 9.2729 9.2729 9.4073 9.4073 k = 0.3050 0.5282 0.2783 ( 5102 PWs) bands (ev): -21.6455 -21.6455 -21.6122 -21.6122 -8.5199 -8.5199 -8.4647 -8.4647 -6.9649 -6.9649 -6.4396 -6.4396 -6.2633 -6.2633 -5.9746 -5.9746 -5.6965 -5.6965 2.9332 2.9332 3.1705 3.1705 3.5432 3.5432 3.7299 3.7299 3.8227 3.8227 3.8833 3.8833 8.6354 8.6354 8.9426 8.9426 9.3081 9.3081 9.4313 9.4313 k = 0.2979 0.5159 0.2783 ( 5102 PWs) bands (ev): -21.6500 -21.6500 -21.6081 -21.6081 -8.5227 -8.5227 -8.4599 -8.4599 -6.9606 -6.9606 -6.4458 -6.4458 -6.2558 -6.2558 -5.9747 -5.9747 -5.6987 -5.6987 2.9306 2.9306 3.1631 3.1631 3.5332 3.5332 3.7264 3.7264 3.8269 3.8269 3.9041 3.9041 8.5633 8.5633 8.9468 8.9468 9.3414 9.3414 9.4612 9.4612 k = 0.2908 0.5036 0.2783 ( 5094 PWs) bands (ev): -21.6547 -21.6547 -21.6039 -21.6039 -8.5257 -8.5257 -8.4543 -8.4543 -6.9555 -6.9555 -6.4525 -6.4525 -6.2474 -6.2474 -5.9749 -5.9749 -5.7012 -5.7012 2.9282 2.9282 3.1558 3.1558 3.5214 3.5214 3.7195 3.7195 3.8325 3.8325 3.9288 3.9288 8.4917 8.4917 8.9456 8.9456 9.3717 9.3717 9.4956 9.4956 k = 0.2837 0.4914 0.2783 ( 5090 PWs) bands (ev): -21.6595 -21.6595 -21.5998 -21.5998 -8.5288 -8.5288 -8.4479 -8.4479 -6.9495 -6.9495 -6.4598 -6.4598 -6.2383 -6.2383 -5.9752 -5.9752 -5.7041 -5.7041 2.9261 2.9261 3.1489 3.1489 3.5079 3.5079 3.7096 3.7096 3.8394 3.8394 3.9568 3.9568 8.4214 8.4214 8.9395 8.9395 9.3976 9.3976 9.5335 9.5335 k = 0.2766 0.4791 0.2783 ( 5102 PWs) bands (ev): -21.6644 -21.6644 -21.5956 -21.5956 -8.5321 -8.5321 -8.4407 -8.4407 -6.9428 -6.9428 -6.4673 -6.4673 -6.2286 -6.2286 -5.9756 -5.9756 -5.7072 -5.7072 2.9243 2.9243 3.1426 3.1426 3.4929 3.4929 3.6972 3.6972 3.8473 3.8473 3.9873 3.9873 8.3532 8.3532 8.9294 8.9294 9.4183 9.4183 9.5740 9.5740 k = 0.2695 0.4668 0.2783 ( 5090 PWs) bands (ev): -21.6694 -21.6694 -21.5915 -21.5915 -8.5353 -8.5353 -8.4328 -8.4328 -6.9354 -6.9354 -6.4750 -6.4750 -6.2184 -6.2184 -5.9763 -5.9763 -5.7104 -5.7104 2.9228 2.9228 3.1371 3.1371 3.4768 3.4768 3.6829 3.6829 3.8565 3.8565 4.0197 4.0197 8.2873 8.2873 8.9161 8.9161 9.4333 9.4333 9.6158 9.6158 k = 0.2624 0.4545 0.2783 ( 5102 PWs) bands (ev): -21.6745 -21.6745 -21.5874 -21.5874 -8.5384 -8.5384 -8.4243 -8.4243 -6.9273 -6.9273 -6.4828 -6.4828 -6.2080 -6.2080 -5.9772 -5.9772 -5.7137 -5.7137 2.9211 2.9211 3.1325 3.1325 3.4596 3.4596 3.6671 3.6671 3.8669 3.8669 4.0534 4.0534 8.2241 8.2241 8.9002 8.9002 9.4431 9.4431 9.6577 9.6577 k = 0.2553 0.4422 0.2783 ( 5094 PWs) bands (ev): -21.6796 -21.6796 -21.5833 -21.5833 -8.5414 -8.5414 -8.4150 -8.4150 -6.9185 -6.9185 -6.4905 -6.4905 -6.1973 -6.1973 -5.9784 -5.9784 -5.7169 -5.7169 2.9189 2.9189 3.1288 3.1288 3.4420 3.4420 3.6505 3.6505 3.8786 3.8786 4.0880 4.0880 8.1638 8.1638 8.8824 8.8824 9.4481 9.4481 9.6984 9.6984 k = 0.2482 0.4299 0.2783 ( 5090 PWs) bands (ev): -21.6848 -21.6848 -21.5793 -21.5793 -8.5442 -8.5442 -8.4052 -8.4052 -6.9092 -6.9092 -6.4982 -6.4982 -6.1865 -6.1865 -5.9799 -5.9799 -5.7200 -5.7200 2.9154 2.9154 3.1260 3.1260 3.4245 3.4245 3.6335 3.6335 3.8917 3.8917 4.1232 4.1232 8.1068 8.1068 8.8633 8.8633 9.4492 9.4492 9.7368 9.7368 k = 0.2411 0.4177 0.2783 ( 5094 PWs) bands (ev): -21.6901 -21.6901 -21.5754 -21.5754 -8.5469 -8.5469 -8.3947 -8.3947 -6.8995 -6.8995 -6.5057 -6.5057 -6.1757 -6.1757 -5.9818 -5.9818 -5.7229 -5.7229 2.9095 2.9095 3.1242 3.1242 3.4080 3.4080 3.6166 3.6166 3.9062 3.9062 4.1588 4.1588 8.0531 8.0531 8.8432 8.8432 9.4466 9.4466 9.7724 9.7724 k = 0.2340 0.4054 0.2783 ( 5096 PWs) bands (ev): -21.6954 -21.6954 -21.5715 -21.5715 -8.5493 -8.5493 -8.3837 -8.3837 -6.8893 -6.8893 -6.5131 -6.5131 -6.1649 -6.1649 -5.9842 -5.9842 -5.7255 -5.7255 2.8999 2.8999 3.1237 3.1237 3.3934 3.3934 3.6006 3.6006 3.9222 3.9222 4.1945 4.1945 8.0029 8.0029 8.8226 8.8226 9.4407 9.4407 9.8049 9.8049 k = 0.2270 0.3931 0.2783 ( 5084 PWs) bands (ev): -21.7007 -21.7007 -21.5677 -21.5677 -8.5515 -8.5515 -8.3721 -8.3721 -6.8787 -6.8787 -6.5202 -6.5202 -6.1542 -6.1542 -5.9870 -5.9870 -5.7276 -5.7276 2.8852 2.8852 3.1248 3.1248 3.3813 3.3813 3.5861 3.5861 3.9396 3.9396 4.2301 4.2301 7.9564 7.9564 8.8017 8.8017 9.4310 9.4310 9.8338 9.8338 k = 0.2199 0.3808 0.2783 ( 5088 PWs) bands (ev): -21.7060 -21.7060 -21.5639 -21.5639 -8.5534 -8.5534 -8.3599 -8.3599 -6.8678 -6.8678 -6.5270 -6.5270 -6.1436 -6.1436 -5.9903 -5.9903 -5.7291 -5.7291 2.8643 2.8643 3.1279 3.1279 3.3721 3.3721 3.5741 3.5741 3.9585 3.9585 4.2655 4.2655 7.9138 7.9138 8.7809 8.7809 9.4162 9.4162 9.8489 9.8489 k = 0.2128 0.3685 0.2783 ( 5084 PWs) bands (ev): -21.7114 -21.7114 -21.5603 -21.5603 -8.5550 -8.5550 -8.3473 -8.3473 -6.8566 -6.8566 -6.5336 -6.5336 -6.1333 -6.1333 -5.9942 -5.9942 -5.7300 -5.7300 2.8365 2.8365 3.1330 3.1330 3.3654 3.3654 3.5655 3.5655 3.9788 3.9788 4.3007 4.3007 7.8752 7.8752 8.7603 8.7603 9.3936 9.3936 9.7835 9.7835 k = 0.2057 0.3562 0.2783 ( 5092 PWs) bands (ev): -21.7167 -21.7167 -21.5567 -21.5567 -8.5564 -8.5564 -8.3342 -8.3342 -6.8453 -6.8453 -6.5397 -6.5397 -6.1235 -6.1235 -5.9984 -5.9984 -5.7303 -5.7303 2.8018 2.8018 3.1397 3.1397 3.3607 3.3607 3.5617 3.5617 4.0005 4.0005 4.3354 4.3354 7.8406 7.8406 8.7402 8.7402 9.3585 9.3585 9.7063 9.7063 k = 0.1986 0.3440 0.2783 ( 5096 PWs) bands (ev): -21.7221 -21.7221 -21.5532 -21.5532 -8.5576 -8.5576 -8.3207 -8.3207 -6.8340 -6.8340 -6.5455 -6.5455 -6.1142 -6.1142 -6.0029 -6.0029 -5.7299 -5.7299 2.7609 2.7609 3.1472 3.1472 3.3574 3.3574 3.5638 3.5638 4.0237 4.0237 4.3696 4.3696 7.8103 7.8103 8.7207 8.7207 9.3061 9.3061 9.6460 9.6460 k = 0.1915 0.3317 0.2783 ( 5096 PWs) bands (ev): -21.7273 -21.7273 -21.5499 -21.5499 -8.5585 -8.5585 -8.3068 -8.3068 -6.8226 -6.8226 -6.5507 -6.5507 -6.1058 -6.1058 -6.0074 -6.0074 -5.7287 -5.7287 2.7146 2.7146 3.1540 3.1540 3.3554 3.3554 3.5726 3.5726 4.0483 4.0483 4.4032 4.4032 7.7843 7.7843 8.7018 8.7018 9.2353 9.2353 9.6057 9.6057 k = 0.1844 0.3194 0.2783 ( 5096 PWs) bands (ev): -21.7326 -21.7326 -21.5466 -21.5466 -8.5591 -8.5591 -8.2925 -8.2925 -6.8113 -6.8113 -6.5554 -6.5554 -6.0987 -6.0987 -6.0115 -6.0115 -5.7268 -5.7268 2.6639 2.6639 3.1585 3.1585 3.3553 3.3553 3.5883 3.5883 4.0743 4.0743 4.4361 4.4361 7.7626 7.7626 8.6837 8.6837 9.1508 9.1508 9.5820 9.5820 k = 0.1773 0.3071 0.2783 ( 5100 PWs) bands (ev): -21.7378 -21.7378 -21.5435 -21.5435 -8.5595 -8.5595 -8.2780 -8.2780 -6.8002 -6.8002 -6.5595 -6.5595 -6.0935 -6.0935 -6.0145 -6.0145 -5.7242 -5.7242 2.6097 2.6097 3.1587 3.1587 3.3587 3.3587 3.6106 3.6106 4.1018 4.1018 4.4683 4.4683 7.7455 7.7455 8.6664 8.6664 9.0587 9.0587 9.5696 9.5696 k = 0.1702 0.2948 0.2783 ( 5108 PWs) bands (ev): -21.7429 -21.7429 -21.5404 -21.5404 -8.5596 -8.5596 -8.2633 -8.2633 -6.7894 -6.7894 -6.5629 -6.5629 -6.0910 -6.0910 -6.0157 -6.0157 -5.7210 -5.7210 2.5528 2.5528 3.1536 3.1536 3.3664 3.3664 3.6388 3.6388 4.1308 4.1308 4.4997 4.4997 7.7328 7.7328 8.6497 8.6497 8.9635 8.9635 9.5644 9.5644 k = 0.1631 0.2825 0.2783 ( 5104 PWs) bands (ev): -21.7479 -21.7479 -21.5375 -21.5375 -8.5596 -8.5596 -8.2484 -8.2484 -6.7790 -6.7790 -6.5655 -6.5655 -6.0917 -6.0917 -6.0144 -6.0144 -5.7171 -5.7171 2.4939 2.4939 3.1429 3.1429 3.3789 3.3789 3.6724 3.6724 4.1613 4.1613 4.5303 4.5303 7.7247 7.7247 8.6337 8.6337 8.8681 8.8681 9.5639 9.5639 k = 0.1560 0.2702 0.2783 ( 5100 PWs) bands (ev): -21.7529 -21.7529 -21.5347 -21.5347 -8.5594 -8.5594 -8.2334 -8.2334 -6.7691 -6.7691 -6.5671 -6.5671 -6.0956 -6.0956 -6.0107 -6.0107 -5.7128 -5.7128 2.4336 2.4336 3.1273 3.1273 3.3954 3.3954 3.7105 3.7105 4.1934 4.1934 4.5601 4.5601 7.7211 7.7211 8.6180 8.6180 8.7743 8.7743 9.5666 9.5666 k = 0.1489 0.2580 0.2783 ( 5104 PWs) bands (ev): -21.7577 -21.7577 -21.5320 -21.5320 -8.5589 -8.5589 -8.2184 -8.2184 -6.7600 -6.7600 -6.5677 -6.5677 -6.1021 -6.1021 -6.0051 -6.0051 -5.7080 -5.7080 2.3726 2.3726 3.1078 3.1078 3.4149 3.4149 3.7526 3.7526 4.2272 4.2272 4.5891 4.5891 7.7221 7.7221 8.6016 8.6016 8.6841 8.6841 9.5714 9.5714 k = 0.1418 0.2457 0.2783 ( 5100 PWs) bands (ev): -21.7624 -21.7624 -21.5294 -21.5294 -8.5584 -8.5584 -8.2034 -8.2034 -6.7516 -6.7516 -6.5672 -6.5672 -6.1105 -6.1105 -5.9981 -5.9981 -5.7028 -5.7028 2.3114 2.3114 3.0854 3.0854 3.4365 3.4365 3.7983 3.7983 4.2626 4.2626 4.6172 4.6172 7.7275 7.7275 8.5737 8.5737 8.6089 8.6089 9.5773 9.5773 k = 0.1348 0.2334 0.2783 ( 5100 PWs) bands (ev): -21.7670 -21.7670 -21.5270 -21.5270 -8.5577 -8.5577 -8.1885 -8.1885 -6.7441 -6.7441 -6.5655 -6.5655 -6.1204 -6.1204 -5.9903 -5.9903 -5.6973 -5.6973 2.2503 2.2503 3.0610 3.0610 3.4592 3.4592 3.8468 3.8468 4.2998 4.2998 4.6445 4.6445 7.7374 7.7374 8.5016 8.5016 8.5819 8.5819 9.5835 9.5835 k = 0.1277 0.2211 0.2783 ( 5092 PWs) bands (ev): -21.7714 -21.7714 -21.5247 -21.5247 -8.5569 -8.5569 -8.1739 -8.1739 -6.7376 -6.7376 -6.5625 -6.5625 -6.1312 -6.1312 -5.9820 -5.9820 -5.6917 -5.6917 2.1899 2.1899 3.0352 3.0352 3.4823 3.4823 3.8979 3.8979 4.3387 4.3387 4.6711 4.6711 7.7514 7.7514 8.4220 8.4220 8.5666 8.5666 9.5886 9.5886 k = 0.1206 0.2088 0.2783 ( 5084 PWs) bands (ev): -21.7756 -21.7756 -21.5225 -21.5225 -8.5560 -8.5560 -8.1595 -8.1595 -6.7321 -6.7321 -6.5582 -6.5582 -6.1428 -6.1428 -5.9736 -5.9736 -5.6858 -5.6858 2.1305 2.1305 3.0086 3.0086 3.5054 3.5054 3.9508 3.9508 4.3793 4.3793 4.6971 4.6971 7.7696 7.7696 8.3455 8.3455 8.5527 8.5527 9.5417 9.5417 k = 0.1135 0.1965 0.2783 ( 5088 PWs) bands (ev): -21.7797 -21.7797 -21.5204 -21.5204 -8.5551 -8.5551 -8.1454 -8.1454 -6.7277 -6.7277 -6.5526 -6.5526 -6.1550 -6.1550 -5.9650 -5.9650 -5.6799 -5.6799 2.0725 2.0725 2.9816 2.9816 3.5279 3.5279 4.0050 4.0050 4.4218 4.4218 4.7223 4.7223 7.7915 7.7915 8.2733 8.2733 8.5391 8.5391 9.3813 9.3813 k = 0.1064 0.1843 0.2783 ( 5102 PWs) bands (ev): -21.7836 -21.7836 -21.5185 -21.5185 -8.5540 -8.5540 -8.1317 -8.1317 -6.7241 -6.7241 -6.5457 -6.5457 -6.1676 -6.1676 -5.9566 -5.9566 -5.6739 -5.6739 2.0162 2.0162 2.9545 2.9545 3.5496 3.5496 4.0600 4.0600 4.4660 4.4660 4.7471 4.7471 7.8166 7.8166 8.2061 8.2061 8.5256 8.5256 9.2215 9.2215 k = 0.0993 0.1720 0.2783 ( 5102 PWs) bands (ev): -21.7873 -21.7873 -21.5167 -21.5167 -8.5530 -8.5530 -8.1185 -8.1185 -6.7215 -6.7215 -6.5378 -6.5378 -6.1805 -6.1805 -5.9483 -5.9483 -5.6681 -5.6681 1.9619 1.9619 2.9276 2.9276 3.5703 3.5703 4.1148 4.1148 4.5121 4.5121 4.7714 4.7714 7.8439 7.8439 8.1447 8.1447 8.5121 8.5121 9.0646 9.0646 k = 0.0922 0.1597 0.2783 ( 5106 PWs) bands (ev): -21.7908 -21.7908 -21.5150 -21.5150 -8.5520 -8.5520 -8.1059 -8.1059 -6.7195 -6.7195 -6.5289 -6.5289 -6.1936 -6.1936 -5.9402 -5.9402 -5.6623 -5.6623 1.9100 1.9100 2.9013 2.9013 3.5897 3.5897 4.1687 4.1687 4.5600 4.5600 4.7953 4.7953 7.8714 7.8714 8.0913 8.0913 8.4982 8.4982 8.9116 8.9116 k = 0.0851 0.1474 0.2783 ( 5102 PWs) bands (ev): -21.7941 -21.7941 -21.5135 -21.5135 -8.5509 -8.5509 -8.0939 -8.0939 -6.7182 -6.7182 -6.5192 -6.5192 -6.2070 -6.2070 -5.9325 -5.9325 -5.6566 -5.6566 1.8607 1.8607 2.8759 2.8759 3.6078 3.6078 4.2209 4.2209 4.6097 4.6097 4.8189 4.8189 7.8933 7.8933 8.0512 8.0512 8.4835 8.4835 8.7640 8.7640 k = 0.0780 0.1351 0.2783 ( 5110 PWs) bands (ev): -21.7971 -21.7971 -21.5121 -21.5121 -8.5499 -8.5499 -8.0825 -8.0825 -6.7173 -6.7173 -6.5088 -6.5088 -6.2204 -6.2204 -5.9252 -5.9252 -5.6512 -5.6512 1.8142 1.8142 2.8515 2.8515 3.6243 3.6243 4.2705 4.2705 4.6610 4.6610 4.8423 4.8423 7.8969 7.8969 8.0368 8.0368 8.4658 8.4658 8.6249 8.6249 k = 0.0709 0.1228 0.2783 ( 5106 PWs) bands (ev): -21.8000 -21.8000 -21.5108 -21.5108 -8.5489 -8.5489 -8.0720 -8.0720 -6.7168 -6.7168 -6.4977 -6.4977 -6.2340 -6.2340 -5.9183 -5.9183 -5.6461 -5.6461 1.7710 1.7710 2.8285 2.8285 3.6394 3.6394 4.3166 4.3166 4.7136 4.7136 4.8653 4.8653 7.8764 7.8764 8.0536 8.0536 8.4280 8.4280 8.5122 8.5122 k = 0.0638 0.1106 0.2783 ( 5110 PWs) bands (ev): -21.8025 -21.8025 -21.5096 -21.5096 -8.5480 -8.5480 -8.0622 -8.0622 -6.7165 -6.7165 -6.4863 -6.4863 -6.2476 -6.2476 -5.9119 -5.9119 -5.6412 -5.6412 1.7311 1.7311 2.8069 2.8069 3.6530 3.6530 4.3585 4.3585 4.7671 4.7671 4.8879 4.8879 7.8447 7.8447 8.0878 8.0878 8.3288 8.3288 8.4686 8.4686 k = 0.0567 0.0983 0.2783 ( 5102 PWs) bands (ev): -21.8049 -21.8049 -21.5086 -21.5086 -8.5472 -8.5472 -8.0533 -8.0533 -6.7165 -6.7165 -6.4744 -6.4744 -6.2613 -6.2613 -5.9061 -5.9061 -5.6367 -5.6367 1.6948 1.6948 2.7871 2.7871 3.6650 3.6650 4.3960 4.3960 4.8205 4.8205 4.9101 4.9101 7.8116 7.8116 8.1293 8.1293 8.2118 8.2118 8.4518 8.4518 k = 0.0496 0.0860 0.2783 ( 5102 PWs) bands (ev): -21.8069 -21.8069 -21.5076 -21.5076 -8.5464 -8.5464 -8.0453 -8.0453 -6.7166 -6.7166 -6.4622 -6.4622 -6.2750 -6.2750 -5.9008 -5.9008 -5.6327 -5.6327 1.6623 1.6623 2.7692 2.7692 3.6755 3.6755 4.4286 4.4286 4.8724 4.8724 4.9319 4.9319 7.7803 7.7803 8.0994 8.0994 8.1746 8.1746 8.4400 8.4400 k = 0.0426 0.0737 0.2783 ( 5104 PWs) bands (ev): -21.8087 -21.8087 -21.5068 -21.5068 -8.5457 -8.5457 -8.0383 -8.0383 -6.7167 -6.7167 -6.4497 -6.4497 -6.2886 -6.2886 -5.8962 -5.8962 -5.6291 -5.6291 1.6337 1.6337 2.7533 2.7533 3.6846 3.6846 4.4563 4.4563 4.9198 4.9198 4.9547 4.9547 7.7520 7.7520 7.9974 7.9974 8.2197 8.2197 8.4307 8.4307 k = 0.0355 0.0614 0.2783 ( 5104 PWs) bands (ev): -21.8103 -21.8103 -21.5062 -21.5062 -8.5451 -8.5451 -8.0323 -8.0323 -6.7169 -6.7169 -6.4371 -6.4371 -6.3022 -6.3022 -5.8922 -5.8922 -5.6259 -5.6259 1.6093 1.6093 2.7396 2.7396 3.6922 3.6922 4.4793 4.4793 4.9543 4.9543 4.9848 4.9848 7.7271 7.7271 7.9073 7.9073 8.2637 8.2637 8.4234 8.4234 k = 0.0284 0.0491 0.2783 ( 5100 PWs) bands (ev): -21.8115 -21.8115 -21.5056 -21.5056 -8.5446 -8.5446 -8.0273 -8.0273 -6.7171 -6.7171 -6.4243 -6.4243 -6.3158 -6.3158 -5.8889 -5.8889 -5.6233 -5.6233 1.5892 1.5892 2.7283 2.7283 3.6983 3.6983 4.4977 4.4977 4.9744 4.9744 5.0218 5.0218 7.7053 7.7053 7.8315 7.8315 8.3041 8.3041 8.4184 8.4184 k = 0.0213 0.0369 0.2783 ( 5110 PWs) bands (ev): -21.8125 -21.8125 -21.5052 -21.5052 -8.5442 -8.5442 -8.0235 -8.0235 -6.7173 -6.7173 -6.4114 -6.4114 -6.3293 -6.3293 -5.8863 -5.8863 -5.6212 -5.6212 1.5733 1.5733 2.7193 2.7193 3.7031 3.7031 4.5117 4.5117 4.9881 4.9881 5.0553 5.0553 7.6860 7.6860 7.7726 7.7726 8.3376 8.3376 8.4168 8.4168 k = 0.0142 0.0246 0.2783 ( 5106 PWs) bands (ev): -21.8132 -21.8132 -21.5049 -21.5049 -8.5439 -8.5439 -8.0207 -8.0207 -6.7174 -6.7174 -6.3986 -6.3986 -6.3425 -6.3425 -5.8845 -5.8845 -5.6197 -5.6197 1.5620 1.5620 2.7129 2.7129 3.7065 3.7065 4.5215 4.5215 4.9977 4.9977 5.0811 5.0811 7.6683 7.6683 7.7330 7.7330 8.3604 8.3604 8.4198 8.4198 k = 0.0071 0.0123 0.2783 ( 5090 PWs) bands (ev): -21.8136 -21.8136 -21.5047 -21.5047 -8.5437 -8.5437 -8.0190 -8.0190 -6.7175 -6.7175 -6.3863 -6.3863 -6.3549 -6.3549 -5.8834 -5.8834 -5.6188 -5.6188 1.5552 1.5552 2.7090 2.7090 3.7085 3.7085 4.5274 4.5274 5.0035 5.0035 5.0973 5.0973 7.6541 7.6541 7.7122 7.7122 8.3713 8.3713 8.4258 8.4258 k = 0.0000 0.0000 0.2783 ( 5086 PWs) bands (ev): -21.8138 -21.8138 -21.5046 -21.5046 -8.5437 -8.5437 -8.0184 -8.0184 -6.7175 -6.7175 -6.3788 -6.3788 -6.3626 -6.3626 -5.8830 -5.8830 -5.6185 -5.6185 1.5529 1.5529 2.7077 2.7077 3.7092 3.7092 4.5293 4.5293 5.0054 5.0054 5.1028 5.1028 7.6485 7.6485 7.7061 7.7061 8.3742 8.3742 8.4289 8.4289 k = 0.5000 0.2887 0.2783 ( 5100 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5294 -8.5294 -8.4446 -8.4446 -6.8236 -6.8236 -6.5784 -6.5784 -6.1612 -6.1612 -5.8639 -5.8639 -5.8359 -5.8359 2.5491 2.5491 2.9937 2.9937 3.6069 3.6069 3.6183 3.6183 4.0101 4.0101 4.4608 4.4608 8.1810 8.1810 8.4608 8.4608 9.3434 9.3434 9.7482 9.7482 k = 0.5000 0.2887 0.2644 ( 5100 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5293 -8.5293 -8.4446 -8.4446 -6.8234 -6.8234 -6.5786 -6.5786 -6.1611 -6.1611 -5.8694 -5.8694 -5.8305 -5.8305 2.5493 2.5493 2.9920 2.9920 3.5823 3.5823 3.6449 3.6449 4.0100 4.0100 4.4606 4.4606 8.1834 8.1834 8.4625 8.4625 9.3460 9.3460 9.7410 9.7410 k = 0.5000 0.2887 0.2505 ( 5104 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5292 -8.5292 -8.4447 -8.4447 -6.8230 -6.8230 -6.5791 -6.5791 -6.1608 -6.1608 -5.8805 -5.8805 -5.8196 -5.8196 2.5499 2.5499 2.9869 2.9869 3.5552 3.5552 3.6781 3.6781 4.0097 4.0097 4.4603 4.4603 8.1903 8.1903 8.4675 8.4675 9.3538 9.3538 9.7201 9.7201 k = 0.5000 0.2887 0.2366 ( 5106 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5291 -8.5291 -8.4447 -8.4447 -6.8222 -6.8222 -6.5801 -6.5801 -6.1602 -6.1602 -5.8930 -5.8930 -5.8074 -5.8074 2.5508 2.5508 2.9786 2.9786 3.5305 3.5305 3.7126 3.7126 4.0093 4.0093 4.4598 4.4598 8.2017 8.2017 8.4758 8.4758 9.3668 9.3668 9.6872 9.6872 k = 0.5000 0.2887 0.2226 ( 5106 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5288 -8.5288 -8.4448 -8.4448 -6.8211 -6.8211 -6.5814 -6.5814 -6.1594 -6.1594 -5.9059 -5.9059 -5.7951 -5.7951 2.5522 2.5522 2.9673 2.9673 3.5084 3.5084 3.7477 3.7477 4.0088 4.0088 4.4593 4.4593 8.2171 8.2171 8.4873 8.4873 9.3848 9.3848 9.6449 9.6449 k = 0.5000 0.2887 0.2087 ( 5108 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5286 -8.5286 -8.4450 -8.4450 -6.8198 -6.8198 -6.5830 -6.5830 -6.1584 -6.1584 -5.9188 -5.9188 -5.7828 -5.7828 2.5540 2.5540 2.9532 2.9532 3.4891 3.4891 3.7829 3.7829 4.0085 4.0085 4.4586 4.4586 8.2360 8.2360 8.5017 8.5017 9.4077 9.4077 9.5962 9.5962 k = 0.5000 0.2887 0.1948 ( 5108 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5282 -8.5282 -8.4451 -8.4451 -6.8182 -6.8182 -6.5850 -6.5850 -6.1571 -6.1571 -5.9317 -5.9317 -5.7708 -5.7708 2.5563 2.5563 2.9368 2.9368 3.4724 3.4724 3.8173 3.8173 4.0087 4.0087 4.4581 4.4581 8.2578 8.2578 8.5189 8.5189 9.4352 9.4352 9.5442 9.5442 k = 0.5000 0.2887 0.1809 ( 5108 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5279 -8.5279 -8.4453 -8.4453 -6.8164 -6.8164 -6.5872 -6.5872 -6.1555 -6.1555 -5.9443 -5.9443 -5.7592 -5.7592 2.5590 2.5590 2.9185 2.9185 3.4582 3.4582 3.8502 3.8502 4.0098 4.0098 4.4577 4.4577 8.2816 8.2816 8.5385 8.5385 9.4635 9.4635 9.4953 9.4953 k = 0.5000 0.2887 0.1670 ( 5110 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5275 -8.5275 -8.4455 -8.4455 -6.8143 -6.8143 -6.5897 -6.5897 -6.1536 -6.1536 -5.9567 -5.9567 -5.7482 -5.7482 2.5622 2.5622 2.8987 2.8987 3.4463 3.4463 3.8801 3.8801 4.0126 4.0126 4.4577 4.4577 8.3062 8.3062 8.5603 8.5603 9.4361 9.4361 9.5087 9.5087 k = 0.5000 0.2887 0.1531 ( 5122 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5270 -8.5270 -8.4456 -8.4456 -6.8122 -6.8122 -6.5924 -6.5924 -6.1515 -6.1515 -5.9688 -5.9688 -5.7377 -5.7377 2.5661 2.5661 2.8778 2.8778 3.4364 3.4364 3.9057 3.9057 4.0184 4.0184 4.4580 4.4580 8.3305 8.3305 8.5837 8.5837 9.3907 9.3907 9.5490 9.5490 k = 0.5000 0.2887 0.1392 ( 5126 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5266 -8.5266 -8.4458 -8.4458 -6.8098 -6.8098 -6.5953 -6.5953 -6.1490 -6.1490 -5.9805 -5.9805 -5.7279 -5.7279 2.5705 2.5705 2.8563 2.8563 3.4282 3.4282 3.9251 3.9251 4.0283 4.0283 4.4589 4.4589 8.3530 8.3530 8.6084 8.6084 9.3513 9.3513 9.5940 9.5940 k = 0.5000 0.2887 0.1252 ( 5116 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5261 -8.5261 -8.4461 -8.4461 -6.8075 -6.8075 -6.5982 -6.5982 -6.1462 -6.1462 -5.9918 -5.9918 -5.7188 -5.7188 2.5755 2.5755 2.8346 2.8346 3.4215 3.4215 3.9378 3.9378 4.0426 4.0426 4.4605 4.4605 8.3722 8.3722 8.6336 8.6336 9.3207 9.3207 9.6428 9.6428 k = 0.5000 0.2887 0.1113 ( 5116 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5257 -8.5257 -8.4463 -8.4463 -6.8051 -6.8051 -6.6012 -6.6012 -6.1431 -6.1431 -6.0026 -6.0026 -5.7104 -5.7104 2.5813 2.5813 2.8130 2.8130 3.4161 3.4161 3.9451 3.9451 4.0599 4.0599 4.4626 4.4626 8.3871 8.3871 8.6590 8.6590 9.3003 9.3003 9.6945 9.6945 k = 0.5000 0.2887 0.0974 ( 5124 PWs) bands (ev): -21.6830 -21.6830 -21.5808 -21.5808 -8.5253 -8.5253 -8.4465 -8.4465 -6.8027 -6.8027 -6.6041 -6.6041 -6.1397 -6.1397 -6.0128 -6.0128 -5.7030 -5.7030 2.5878 2.5878 2.7917 2.7917 3.4118 3.4118 3.9487 3.9487 4.0779 4.0779 4.4653 4.4653 8.3970 8.3970 8.6837 8.6837 9.2909 9.2909 9.7486 9.7486 k = 0.5000 0.2887 0.0835 ( 5132 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5249 -8.5249 -8.4466 -8.4466 -6.8005 -6.8005 -6.6068 -6.6068 -6.1361 -6.1361 -6.0224 -6.0224 -5.6964 -5.6964 2.5951 2.5951 2.7711 2.7711 3.4084 3.4084 3.9502 3.9502 4.0950 4.0950 4.4685 4.4685 8.4018 8.4018 8.7072 8.7072 9.2917 9.2917 9.8043 9.8043 k = 0.5000 0.2887 0.0696 ( 5120 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5245 -8.5245 -8.4468 -8.4468 -6.7984 -6.7984 -6.6093 -6.6093 -6.1324 -6.1324 -6.0313 -6.0313 -5.6907 -5.6907 2.6031 2.6031 2.7514 2.7514 3.4057 3.4057 3.9507 3.9507 4.1100 4.1100 4.4720 4.4720 8.4023 8.4023 8.7287 8.7287 9.3012 9.3012 9.8604 9.8604 k = 0.5000 0.2887 0.0557 ( 5114 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5242 -8.5242 -8.4470 -8.4470 -6.7966 -6.7966 -6.6115 -6.6115 -6.1287 -6.1287 -6.0392 -6.0392 -5.6860 -5.6860 2.6120 2.6120 2.7327 2.7327 3.4037 3.4037 3.9506 3.9506 4.1226 4.1226 4.4755 4.4755 8.3999 8.3999 8.7476 8.7476 9.3164 9.3164 9.9157 9.9157 k = 0.5000 0.2887 0.0417 ( 5104 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5240 -8.5240 -8.4471 -8.4471 -6.7951 -6.7951 -6.6133 -6.6133 -6.1252 -6.1252 -6.0460 -6.0460 -5.6823 -5.6823 2.6215 2.6215 2.7154 2.7154 3.4022 3.4022 3.9503 3.9503 4.1324 4.1324 4.4787 4.4787 8.3960 8.3960 8.7632 8.7632 9.3341 9.3341 9.9686 9.9686 k = 0.5000 0.2887 0.0278 ( 5096 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5238 -8.5238 -8.4472 -8.4472 -6.7940 -6.7940 -6.6147 -6.6147 -6.1222 -6.1222 -6.0513 -6.0513 -5.6797 -5.6797 2.6313 2.6313 2.7000 2.7000 3.4012 3.4012 3.9499 3.9499 4.1394 4.1394 4.4812 4.4812 8.3921 8.3921 8.7747 8.7747 9.3503 9.3503 10.0163 10.0163 k = 0.5000 0.2887 0.0139 ( 5100 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5237 -8.5237 -8.4472 -8.4472 -6.7933 -6.7933 -6.6155 -6.6155 -6.1202 -6.1202 -6.0548 -6.0548 -5.6781 -5.6781 2.6401 2.6401 2.6877 2.6877 3.4006 3.4006 3.9497 3.9497 4.1436 4.1436 4.4829 4.4829 8.3893 8.3893 8.7819 8.7819 9.3617 9.3617 10.0537 10.0537 k = 0.5000 0.2887-0.0000 ( 5098 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5237 -8.5237 -8.4472 -8.4472 -6.7931 -6.7931 -6.6158 -6.6158 -6.1195 -6.1195 -6.0560 -6.0560 -5.6776 -5.6776 2.6444 2.6444 2.6824 2.6824 3.4004 3.4004 3.9496 3.9496 4.1450 4.1450 4.4834 4.4834 8.3883 8.3883 8.7843 8.7843 9.3658 9.3658 10.0693 10.0693 k = 0.3333 0.5774-0.0000 ( 5067 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5130 -8.5130 -8.4758 -8.4758 -6.9850 -6.9850 -6.3777 -6.3777 -6.2810 -6.2810 -5.8710 -5.8710 -5.8395 -5.8395 2.8895 2.8895 3.1978 3.1978 3.2691 3.2691 3.6476 3.6476 4.1387 4.1387 4.2686 4.2686 8.2699 8.2699 8.2962 8.2962 8.3610 8.3610 10.4168 10.4168 k = 0.3333 0.5774 0.0139 ( 5085 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5131 -8.5131 -8.4758 -8.4758 -6.9850 -6.9850 -6.3780 -6.3780 -6.2810 -6.2810 -5.8746 -5.8746 -5.8357 -5.8357 2.8898 2.8898 3.1977 3.1977 3.2701 3.2701 3.6478 3.6478 4.1373 4.1373 4.2665 4.2665 8.2732 8.2732 8.2992 8.2992 8.3638 8.3638 10.4129 10.4129 k = 0.3333 0.5774 0.0278 ( 5082 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5131 -8.5131 -8.4757 -8.4757 -6.9848 -6.9848 -6.3789 -6.3789 -6.2810 -6.2810 -5.8824 -5.8824 -5.8271 -5.8271 2.8907 2.8907 3.1973 3.1973 3.2732 3.2732 3.6482 3.6482 4.1329 4.1329 4.2603 4.2603 8.2831 8.2831 8.3081 8.3081 8.3719 8.3719 10.4011 10.4011 k = 0.3333 0.5774 0.0417 ( 5082 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5131 -8.5131 -8.4756 -8.4756 -6.9844 -6.9844 -6.3803 -6.3803 -6.2809 -6.2809 -5.8915 -5.8915 -5.8167 -5.8167 2.8923 2.8923 3.1968 3.1968 3.2784 3.2784 3.6489 3.6489 4.1256 4.1256 4.2500 4.2500 8.2994 8.2994 8.3228 8.3228 8.3854 8.3854 10.3816 10.3816 k = 0.3333 0.5774 0.0557 ( 5082 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5132 -8.5132 -8.4755 -8.4755 -6.9840 -6.9840 -6.3823 -6.3823 -6.2808 -6.2808 -5.9007 -5.9007 -5.8057 -5.8057 2.8944 2.8944 3.1960 3.1960 3.2856 3.2856 3.6500 3.6500 4.1157 4.1157 4.2359 4.2359 8.3217 8.3217 8.3429 8.3429 8.4043 8.4043 10.3547 10.3547 k = 0.3333 0.5774 0.0696 ( 5082 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5132 -8.5132 -8.4754 -8.4754 -6.9834 -6.9834 -6.3847 -6.3847 -6.2806 -6.2806 -5.9097 -5.9097 -5.7945 -5.7945 2.8971 2.8971 3.1951 3.1951 3.2949 3.2949 3.6514 3.6514 4.1033 4.1033 4.2182 4.2182 8.3497 8.3497 8.3682 8.3682 8.4284 8.4284 10.3206 10.3206 k = 0.3333 0.5774 0.0835 ( 5091 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5133 -8.5133 -8.4753 -8.4753 -6.9827 -6.9827 -6.3876 -6.3876 -6.2805 -6.2805 -5.9183 -5.9183 -5.7834 -5.7834 2.9002 2.9002 3.1942 3.1942 3.3061 3.3061 3.6532 3.6532 4.0886 4.0886 4.1971 4.1971 8.3829 8.3829 8.3981 8.3981 8.4576 8.4576 10.2797 10.2797 k = 0.3333 0.5774 0.0974 ( 5085 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5134 -8.5134 -8.4751 -8.4751 -6.9819 -6.9819 -6.3908 -6.3908 -6.2803 -6.2803 -5.9263 -5.9263 -5.7725 -5.7725 2.9036 2.9036 3.1931 3.1931 3.3193 3.3193 3.6555 3.6555 4.0719 4.0719 4.1730 4.1730 8.4205 8.4205 8.4322 8.4322 8.4919 8.4919 10.2323 10.2323 k = 0.3333 0.5774 0.1113 ( 5103 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5135 -8.5135 -8.4749 -8.4749 -6.9810 -6.9810 -6.3943 -6.3943 -6.2801 -6.2801 -5.9338 -5.9338 -5.7619 -5.7619 2.9074 2.9074 3.1921 3.1921 3.3343 3.3343 3.6583 3.6583 4.0534 4.0534 4.1462 4.1462 8.4620 8.4620 8.4698 8.4698 8.5308 8.5308 10.1791 10.1791 k = 0.3333 0.5774 0.1252 ( 5103 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5136 -8.5136 -8.4747 -8.4747 -6.9801 -6.9801 -6.3981 -6.3981 -6.2798 -6.2798 -5.9406 -5.9406 -5.7518 -5.7518 2.9113 2.9113 3.1911 3.1911 3.3511 3.3511 3.6617 3.6617 4.0336 4.0336 4.1172 4.1172 8.5065 8.5065 8.5104 8.5104 8.5743 8.5743 10.1206 10.1206 k = 0.3333 0.5774 0.1392 ( 5091 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5137 -8.5137 -8.4745 -8.4745 -6.9791 -6.9791 -6.4019 -6.4019 -6.2796 -6.2796 -5.9467 -5.9467 -5.7423 -5.7423 2.9153 2.9153 3.1903 3.1903 3.3696 3.3696 3.6657 3.6657 4.0128 4.0128 4.0864 4.0864 8.5529 8.5529 8.5531 8.5531 8.6219 8.6219 10.0573 10.0573 k = 0.3333 0.5774 0.1531 ( 5085 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5138 -8.5138 -8.4744 -8.4744 -6.9782 -6.9782 -6.4058 -6.4058 -6.2794 -6.2794 -5.9522 -5.9522 -5.7333 -5.7333 2.9193 2.9193 3.1896 3.1896 3.3897 3.3897 3.6704 3.6704 3.9912 3.9912 4.0542 4.0542 8.5972 8.5972 8.6005 8.6005 8.6734 8.6734 9.9900 9.9900 k = 0.3333 0.5774 0.1670 ( 5076 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5139 -8.5139 -8.4742 -8.4742 -6.9772 -6.9772 -6.4096 -6.4096 -6.2792 -6.2792 -5.9571 -5.9571 -5.7251 -5.7251 2.9232 2.9232 3.1890 3.1890 3.4111 3.4111 3.6758 3.6758 3.9693 3.9693 4.0211 4.0211 8.6416 8.6416 8.6479 8.6479 8.7284 8.7284 9.9193 9.9193 k = 0.3333 0.5774 0.1809 ( 5082 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5140 -8.5140 -8.4740 -8.4740 -6.9763 -6.9763 -6.4132 -6.4132 -6.2790 -6.2790 -5.9613 -5.9613 -5.7177 -5.7177 2.9268 2.9268 3.1886 3.1886 3.4336 3.4336 3.6820 3.6820 3.9475 3.9475 3.9876 3.9876 8.6852 8.6852 8.6941 8.6941 8.7867 8.7867 9.8459 9.8459 k = 0.3333 0.5774 0.1948 ( 5088 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5141 -8.5141 -8.4738 -8.4738 -6.9754 -6.9754 -6.4165 -6.4165 -6.2788 -6.2788 -5.9649 -5.9649 -5.7112 -5.7112 2.9301 2.9301 3.1884 3.1884 3.4569 3.4569 3.6889 3.6889 3.9261 3.9261 3.9543 3.9543 8.7268 8.7268 8.7378 8.7378 8.8479 8.8479 9.7705 9.7705 k = 0.3333 0.5774 0.2087 ( 5097 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5142 -8.5142 -8.4737 -8.4737 -6.9746 -6.9746 -6.4195 -6.4195 -6.2786 -6.2786 -5.9680 -5.9680 -5.7055 -5.7055 2.9331 2.9331 3.1884 3.1884 3.4804 3.4804 3.6964 3.6964 3.9056 3.9056 3.9219 3.9219 8.7650 8.7650 8.7777 8.7777 8.9117 8.9117 9.6940 9.6940 k = 0.3333 0.5774 0.2226 ( 5100 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5143 -8.5143 -8.4736 -8.4736 -6.9740 -6.9740 -6.4221 -6.4221 -6.2785 -6.2785 -5.9704 -5.9704 -5.7009 -5.7009 2.9355 2.9355 3.1884 3.1884 3.5035 3.5035 3.7043 3.7043 3.8867 3.8867 3.8913 3.8913 8.7986 8.7986 8.8125 8.8125 8.9776 8.9776 9.6172 9.6172 k = 0.3333 0.5774 0.2366 ( 5118 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5143 -8.5143 -8.4735 -8.4735 -6.9734 -6.9734 -6.4242 -6.4242 -6.2783 -6.2783 -5.9723 -5.9723 -5.6972 -5.6972 2.9375 2.9375 3.1885 3.1885 3.5249 3.5249 3.7122 3.7122 3.8638 3.8638 3.8699 3.8699 8.8262 8.8262 8.8411 8.8411 9.0447 9.0447 9.5415 9.5415 k = 0.3333 0.5774 0.2505 ( 5112 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5144 -8.5144 -8.4734 -8.4734 -6.9730 -6.9730 -6.4257 -6.4257 -6.2783 -6.2783 -5.9736 -5.9736 -5.6945 -5.6945 2.9389 2.9389 3.1886 3.1886 3.5431 3.5431 3.7192 3.7192 3.8413 3.8413 3.8563 3.8563 8.8467 8.8467 8.8623 8.8623 9.1107 9.1107 9.4691 9.4691 k = 0.3333 0.5774 0.2644 ( 5112 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5144 -8.5144 -8.4733 -8.4733 -6.9728 -6.9728 -6.4266 -6.4266 -6.2782 -6.2782 -5.9744 -5.9744 -5.6929 -5.6929 2.9398 2.9398 3.1887 3.1887 3.5556 3.5556 3.7243 3.7243 3.8262 3.8262 3.8472 3.8472 8.8594 8.8594 8.8754 8.8754 9.1691 9.1691 9.4067 9.4067 k = 0.3333 0.5774 0.2783 ( 5118 PWs) bands (ev): -21.6285 -21.6285 -21.6284 -21.6284 -8.5144 -8.5144 -8.4733 -8.4733 -6.9727 -6.9727 -6.4269 -6.4269 -6.2782 -6.2782 -5.9747 -5.9747 -5.6924 -5.6924 2.9401 2.9401 3.1887 3.1887 3.5601 3.5601 3.7262 3.7262 3.8208 3.8208 3.8440 3.8440 8.8637 8.8637 8.8798 8.8798 9.1974 9.1974 9.3771 9.3771 Writing output data file Ba2H3I.save init_run : 0.94s CPU 0.54s WALL ( 1 calls) electrons : 478.66s CPU 397.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.16s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 478.65s CPU 397.73s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.24s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 293 calls) cegterg : 420.94s CPU 362.40s WALL ( 348 calls) Called by sum_band: Called by *egterg: h_psi : 274.74s CPU 207.79s WALL ( 6058 calls) s_psi : 3.28s CPU 2.56s WALL ( 6058 calls) g_psi : 0.15s CPU 0.10s WALL ( 5417 calls) cdiaghg : 163.62s CPU 153.86s WALL ( 5710 calls) cegterg:over : 12.25s CPU 11.01s WALL ( 5417 calls) cegterg:upda : 5.91s CPU 4.99s WALL ( 5417 calls) cegterg:last : 3.16s CPU 3.18s WALL ( 1006 calls) cdiaghg:chol : 4.99s CPU 4.76s WALL ( 5710 calls) cdiaghg:inve : 2.33s CPU 2.22s WALL ( 5710 calls) cdiaghg:para : 17.30s CPU 16.37s WALL ( 11420 calls) Called by h_psi: h_psi:vloc : 263.51s CPU 198.83s WALL ( 6058 calls) h_psi:vnl : 11.12s CPU 8.87s WALL ( 6058 calls) add_vuspsi : 4.56s CPU 3.50s WALL ( 6058 calls) General routines calbec : 6.51s CPU 5.35s WALL ( 6058 calls) fft : 0.15s CPU 0.08s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 260.55s CPU 196.65s WALL ( 489380 calls) interpolate : 0.04s CPU 0.03s WALL ( 4 calls) davcio : 0.30s CPU 0.41s WALL ( 586 calls) Parallel routines fft_scatter : 222.40s CPU 173.22s WALL ( 489403 calls) PWSCF : 8m44.82s CPU 7m48.66s WALL This run was terminated on: 19:56:47 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=