Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:42:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiO2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 1697 746 117 Max 46 27 8 1704 763 124 Sum 1639 955 283 61225 27121 4301 bravais-lattice index = 14 lattice parameter (alat) = 8.5699 a.u. unit-cell volume = 621.4015 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.569907 celldm(2)= 1.000000 celldm(3)= 1.140022 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 1.140022 ) 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 0.877176 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3800074 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3800074 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3800074 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3800074 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] Cartesian axes number of k points= 324 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0030864 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0030864 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0030864 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0030864 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0030864 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0030864 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0030864 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030864 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0030864 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0030864 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0030864 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0030864 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0030864 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0030864 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0030864 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030864 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0030864 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0030864 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0030864 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030864 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0030864 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0030864 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0030864 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030864 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0030864 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0030864 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0030864 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0030864 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0030864 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0030864 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0030864 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030864 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0030864 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0030864 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0030864 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0030864 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0030864 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0030864 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0030864 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 43) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0030864 k( 44) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0030864 k( 45) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0030864 k( 46) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0030864 k( 47) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0030864 k( 48) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0030864 k( 49) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0030864 k( 50) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0030864 k( 51) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0030864 k( 52) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0030864 k( 53) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0030864 k( 54) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030864 k( 55) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0030864 k( 56) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0030864 k( 58) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0030864 k( 59) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0030864 k( 60) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0030864 k( 61) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0030864 k( 62) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0030864 k( 63) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0030864 k( 64) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0030864 k( 65) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0030864 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 68) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0030864 k( 69) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0030864 k( 70) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0030864 k( 71) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0030864 k( 72) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0030864 k( 73) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0030864 k( 74) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0030864 k( 75) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0030864 k( 76) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0030864 k( 77) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0030864 k( 78) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0030864 k( 79) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0030864 k( 80) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0030864 k( 81) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0030864 k( 82) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0030864 k( 83) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0030864 k( 84) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0030864 k( 85) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0030864 k( 86) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0030864 k( 87) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0030864 k( 88) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0030864 k( 89) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0030864 k( 90) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0030864 k( 91) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0030864 k( 92) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0030864 k( 93) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0030864 k( 94) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0030864 k( 95) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0030864 k( 96) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0030864 k( 97) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0030864 k( 98) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0030864 k( 99) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0030864 k( 100) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0030864 k( 101) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0030864 k( 102) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0030864 k( 103) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0030864 k( 104) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0030864 k( 105) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0030864 k( 106) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0030864 k( 107) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0030864 k( 108) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0030864 k( 109) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0030864 k( 110) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0030864 k( 111) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0030864 k( 112) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0030864 k( 113) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0030864 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 116) = ( 0.0000000 0.0000000 0.0141480), wk = 0.0030864 k( 117) = ( 0.0000000 0.0000000 0.0282960), wk = 0.0030864 k( 118) = ( 0.0000000 0.0000000 0.0424440), wk = 0.0030864 k( 119) = ( 0.0000000 0.0000000 0.0565920), wk = 0.0030864 k( 120) = ( 0.0000000 0.0000000 0.0707400), wk = 0.0030864 k( 121) = ( 0.0000000 0.0000000 0.0848880), wk = 0.0030864 k( 122) = ( 0.0000000 0.0000000 0.0990360), wk = 0.0030864 k( 123) = ( 0.0000000 0.0000000 0.1131840), wk = 0.0030864 k( 124) = ( 0.0000000 0.0000000 0.1273320), wk = 0.0030864 k( 125) = ( 0.0000000 0.0000000 0.1414800), wk = 0.0030864 k( 126) = ( 0.0000000 0.0000000 0.1556280), wk = 0.0030864 k( 127) = ( 0.0000000 0.0000000 0.1697760), wk = 0.0030864 k( 128) = ( 0.0000000 0.0000000 0.1839240), wk = 0.0030864 k( 129) = ( 0.0000000 0.0000000 0.1980720), wk = 0.0030864 k( 130) = ( 0.0000000 0.0000000 0.2122200), wk = 0.0030864 k( 131) = ( 0.0000000 0.0000000 0.2263680), wk = 0.0030864 k( 132) = ( 0.0000000 0.0000000 0.2405160), wk = 0.0030864 k( 133) = ( 0.0000000 0.0000000 0.2546640), wk = 0.0030864 k( 134) = ( 0.0000000 0.0000000 0.2688120), wk = 0.0030864 k( 135) = ( 0.0000000 0.0000000 0.2829600), wk = 0.0030864 k( 136) = ( 0.0000000 0.0000000 0.2971080), wk = 0.0030864 k( 137) = ( 0.0000000 0.0000000 0.3112560), wk = 0.0030864 k( 138) = ( 0.0000000 0.0000000 0.3254040), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.3395520), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.3537000), wk = 0.0030864 k( 141) = ( 0.0000000 0.0000000 0.3678480), wk = 0.0030864 k( 142) = ( 0.0000000 0.0000000 0.3819960), wk = 0.0030864 k( 143) = ( 0.0000000 0.0000000 0.3961440), wk = 0.0030864 k( 144) = ( 0.0000000 0.0000000 0.4102920), wk = 0.0030864 k( 145) = ( 0.0000000 0.0000000 0.4244400), wk = 0.0030864 k( 146) = ( 0.0000000 0.0000000 0.4385880), wk = 0.0030864 k( 147) = ( 0.0000000 0.0000000 0.4385880), wk = 0.0030864 k( 148) = ( 0.0125000 0.0072169 0.4385880), wk = 0.0030864 k( 149) = ( 0.0250000 0.0144338 0.4385880), wk = 0.0030864 k( 150) = ( 0.0375000 0.0216506 0.4385880), wk = 0.0030864 k( 151) = ( 0.0500000 0.0288675 0.4385880), wk = 0.0030864 k( 152) = ( 0.0625000 0.0360844 0.4385880), wk = 0.0030864 k( 153) = ( 0.0750000 0.0433013 0.4385880), wk = 0.0030864 k( 154) = ( 0.0875000 0.0505181 0.4385880), wk = 0.0030864 k( 155) = ( 0.1000000 0.0577350 0.4385880), wk = 0.0030864 k( 156) = ( 0.1125000 0.0649519 0.4385880), wk = 0.0030864 k( 157) = ( 0.1250000 0.0721688 0.4385880), wk = 0.0030864 k( 158) = ( 0.1375000 0.0793857 0.4385880), wk = 0.0030864 k( 159) = ( 0.1500000 0.0866025 0.4385880), wk = 0.0030864 k( 160) = ( 0.1625000 0.0938194 0.4385880), wk = 0.0030864 k( 161) = ( 0.1750000 0.1010363 0.4385880), wk = 0.0030864 k( 162) = ( 0.1875000 0.1082532 0.4385880), wk = 0.0030864 k( 163) = ( 0.2000000 0.1154701 0.4385880), wk = 0.0030864 k( 164) = ( 0.2125000 0.1226869 0.4385880), wk = 0.0030864 k( 165) = ( 0.2250000 0.1299038 0.4385880), wk = 0.0030864 k( 166) = ( 0.2375000 0.1371207 0.4385880), wk = 0.0030864 k( 167) = ( 0.2500000 0.1443376 0.4385880), wk = 0.0030864 k( 168) = ( 0.2625000 0.1515544 0.4385880), wk = 0.0030864 k( 169) = ( 0.2750000 0.1587713 0.4385880), wk = 0.0030864 k( 170) = ( 0.2875000 0.1659882 0.4385880), wk = 0.0030864 k( 171) = ( 0.3000000 0.1732051 0.4385880), wk = 0.0030864 k( 172) = ( 0.3125000 0.1804220 0.4385880), wk = 0.0030864 k( 173) = ( 0.3250000 0.1876388 0.4385880), wk = 0.0030864 k( 174) = ( 0.3375000 0.1948557 0.4385880), wk = 0.0030864 k( 175) = ( 0.3500000 0.2020726 0.4385880), wk = 0.0030864 k( 176) = ( 0.3625000 0.2092895 0.4385880), wk = 0.0030864 k( 177) = ( 0.3750000 0.2165064 0.4385880), wk = 0.0030864 k( 178) = ( 0.3875000 0.2237232 0.4385880), wk = 0.0030864 k( 179) = ( 0.4000000 0.2309401 0.4385880), wk = 0.0030864 k( 180) = ( 0.4125000 0.2381570 0.4385880), wk = 0.0030864 k( 181) = ( 0.4250000 0.2453739 0.4385880), wk = 0.0030864 k( 182) = ( 0.4375000 0.2525907 0.4385880), wk = 0.0030864 k( 183) = ( 0.4500000 0.2598076 0.4385880), wk = 0.0030864 k( 184) = ( 0.4625000 0.2670245 0.4385880), wk = 0.0030864 k( 185) = ( 0.4750000 0.2742414 0.4385880), wk = 0.0030864 k( 186) = ( 0.4875000 0.2814583 0.4385880), wk = 0.0030864 k( 187) = ( 0.5000000 0.2886751 0.4385880), wk = 0.0030864 k( 188) = ( 0.5000000 0.2886751 0.4385880), wk = 0.0030864 k( 189) = ( 0.4930556 0.3007033 0.4385880), wk = 0.0030864 k( 190) = ( 0.4861111 0.3127314 0.4385880), wk = 0.0030864 k( 191) = ( 0.4791667 0.3247595 0.4385880), wk = 0.0030864 k( 192) = ( 0.4722222 0.3367877 0.4385880), wk = 0.0030864 k( 193) = ( 0.4652778 0.3488158 0.4385880), wk = 0.0030864 k( 194) = ( 0.4583333 0.3608439 0.4385880), wk = 0.0030864 k( 195) = ( 0.4513889 0.3728720 0.4385880), wk = 0.0030864 k( 196) = ( 0.4444444 0.3849002 0.4385880), wk = 0.0030864 k( 197) = ( 0.4375000 0.3969283 0.4385880), wk = 0.0030864 k( 198) = ( 0.4305556 0.4089564 0.4385880), wk = 0.0030864 k( 199) = ( 0.4236111 0.4209846 0.4385880), wk = 0.0030864 k( 200) = ( 0.4166667 0.4330127 0.4385880), wk = 0.0030864 k( 201) = ( 0.4097222 0.4450408 0.4385880), wk = 0.0030864 k( 202) = ( 0.4027778 0.4570690 0.4385880), wk = 0.0030864 k( 203) = ( 0.3958333 0.4690971 0.4385880), wk = 0.0030864 k( 204) = ( 0.3888889 0.4811252 0.4385880), wk = 0.0030864 k( 205) = ( 0.3819444 0.4931534 0.4385880), wk = 0.0030864 k( 206) = ( 0.3750000 0.5051815 0.4385880), wk = 0.0030864 k( 207) = ( 0.3680556 0.5172096 0.4385880), wk = 0.0030864 k( 208) = ( 0.3611111 0.5292377 0.4385880), wk = 0.0030864 k( 209) = ( 0.3541667 0.5412659 0.4385880), wk = 0.0030864 k( 210) = ( 0.3472222 0.5532940 0.4385880), wk = 0.0030864 k( 211) = ( 0.3402778 0.5653221 0.4385880), wk = 0.0030864 k( 212) = ( 0.3333333 0.5773503 0.4385880), wk = 0.0030864 k( 213) = ( 0.3333333 0.5773503 0.4385880), wk = 0.0030864 k( 214) = ( 0.3262411 0.5650662 0.4385880), wk = 0.0030864 k( 215) = ( 0.3191489 0.5527822 0.4385880), wk = 0.0030864 k( 216) = ( 0.3120567 0.5404981 0.4385880), wk = 0.0030864 k( 217) = ( 0.3049645 0.5282141 0.4385880), wk = 0.0030864 k( 218) = ( 0.2978723 0.5159300 0.4385880), wk = 0.0030864 k( 219) = ( 0.2907801 0.5036460 0.4385880), wk = 0.0030864 k( 220) = ( 0.2836879 0.4913619 0.4385880), wk = 0.0030864 k( 221) = ( 0.2765957 0.4790779 0.4385880), wk = 0.0030864 k( 222) = ( 0.2695035 0.4667938 0.4385880), wk = 0.0030864 k( 223) = ( 0.2624113 0.4545098 0.4385880), wk = 0.0030864 k( 224) = ( 0.2553191 0.4422257 0.4385880), wk = 0.0030864 k( 225) = ( 0.2482270 0.4299417 0.4385880), wk = 0.0030864 k( 226) = ( 0.2411348 0.4176576 0.4385880), wk = 0.0030864 k( 227) = ( 0.2340425 0.4053736 0.4385880), wk = 0.0030864 k( 228) = ( 0.2269503 0.3930895 0.4385880), wk = 0.0030864 k( 229) = ( 0.2198582 0.3808055 0.4385880), wk = 0.0030864 k( 230) = ( 0.2127660 0.3685215 0.4385880), wk = 0.0030864 k( 231) = ( 0.2056738 0.3562374 0.4385880), wk = 0.0030864 k( 232) = ( 0.1985816 0.3439534 0.4385880), wk = 0.0030864 k( 233) = ( 0.1914894 0.3316693 0.4385880), wk = 0.0030864 k( 234) = ( 0.1843972 0.3193852 0.4385880), wk = 0.0030864 k( 235) = ( 0.1773050 0.3071012 0.4385880), wk = 0.0030864 k( 236) = ( 0.1702128 0.2948172 0.4385880), wk = 0.0030864 k( 237) = ( 0.1631206 0.2825331 0.4385880), wk = 0.0030864 k( 238) = ( 0.1560284 0.2702491 0.4385880), wk = 0.0030864 k( 239) = ( 0.1489362 0.2579650 0.4385880), wk = 0.0030864 k( 240) = ( 0.1418440 0.2456810 0.4385880), wk = 0.0030864 k( 241) = ( 0.1347518 0.2333969 0.4385880), wk = 0.0030864 k( 242) = ( 0.1276596 0.2211129 0.4385880), wk = 0.0030864 k( 243) = ( 0.1205674 0.2088288 0.4385880), wk = 0.0030864 k( 244) = ( 0.1134752 0.1965448 0.4385880), wk = 0.0030864 k( 245) = ( 0.1063830 0.1842607 0.4385880), wk = 0.0030864 k( 246) = ( 0.0992908 0.1719767 0.4385880), wk = 0.0030864 k( 247) = ( 0.0921986 0.1596926 0.4385880), wk = 0.0030864 k( 248) = ( 0.0851064 0.1474086 0.4385880), wk = 0.0030864 k( 249) = ( 0.0780142 0.1351245 0.4385880), wk = 0.0030864 k( 250) = ( 0.0709220 0.1228405 0.4385880), wk = 0.0030864 k( 251) = ( 0.0638298 0.1105564 0.4385880), wk = 0.0030864 k( 252) = ( 0.0567376 0.0982724 0.4385880), wk = 0.0030864 k( 253) = ( 0.0496454 0.0859883 0.4385880), wk = 0.0030864 k( 254) = ( 0.0425532 0.0737043 0.4385880), wk = 0.0030864 k( 255) = ( 0.0354610 0.0614202 0.4385880), wk = 0.0030864 k( 256) = ( 0.0283688 0.0491362 0.4385880), wk = 0.0030864 k( 257) = ( 0.0212766 0.0368522 0.4385880), wk = 0.0030864 k( 258) = ( 0.0141844 0.0245681 0.4385880), wk = 0.0030864 k( 259) = ( 0.0070922 0.0122841 0.4385880), wk = 0.0030864 k( 260) = ( 0.0000000 0.0000000 0.4385880), wk = 0.0030864 k( 261) = ( 0.5000000 0.2886751 0.4385880), wk = 0.0030864 k( 262) = ( 0.5000000 0.2886751 0.4244400), wk = 0.0030864 k( 263) = ( 0.5000000 0.2886751 0.4102920), wk = 0.0030864 k( 264) = ( 0.5000000 0.2886751 0.3961440), wk = 0.0030864 k( 265) = ( 0.5000000 0.2886751 0.3819960), wk = 0.0030864 k( 266) = ( 0.5000000 0.2886751 0.3678480), wk = 0.0030864 k( 267) = ( 0.5000000 0.2886751 0.3537000), wk = 0.0030864 k( 268) = ( 0.5000000 0.2886751 0.3395520), wk = 0.0030864 k( 269) = ( 0.5000000 0.2886751 0.3254040), wk = 0.0030864 k( 270) = ( 0.5000000 0.2886751 0.3112560), wk = 0.0030864 k( 271) = ( 0.5000000 0.2886751 0.2971080), wk = 0.0030864 k( 272) = ( 0.5000000 0.2886751 0.2829600), wk = 0.0030864 k( 273) = ( 0.5000000 0.2886751 0.2688120), wk = 0.0030864 k( 274) = ( 0.5000000 0.2886751 0.2546640), wk = 0.0030864 k( 275) = ( 0.5000000 0.2886751 0.2405160), wk = 0.0030864 k( 276) = ( 0.5000000 0.2886751 0.2263680), wk = 0.0030864 k( 277) = ( 0.5000000 0.2886751 0.2122200), wk = 0.0030864 k( 278) = ( 0.5000000 0.2886751 0.1980720), wk = 0.0030864 k( 279) = ( 0.5000000 0.2886751 0.1839240), wk = 0.0030864 k( 280) = ( 0.5000000 0.2886751 0.1697760), wk = 0.0030864 k( 281) = ( 0.5000000 0.2886751 0.1556280), wk = 0.0030864 k( 282) = ( 0.5000000 0.2886751 0.1414800), wk = 0.0030864 k( 283) = ( 0.5000000 0.2886751 0.1273320), wk = 0.0030864 k( 284) = ( 0.5000000 0.2886751 0.1131840), wk = 0.0030864 k( 285) = ( 0.5000000 0.2886751 0.0990360), wk = 0.0030864 k( 286) = ( 0.5000000 0.2886751 0.0848880), wk = 0.0030864 k( 287) = ( 0.5000000 0.2886751 0.0707400), wk = 0.0030864 k( 288) = ( 0.5000000 0.2886751 0.0565920), wk = 0.0030864 k( 289) = ( 0.5000000 0.2886751 0.0424440), wk = 0.0030864 k( 290) = ( 0.5000000 0.2886751 0.0282960), wk = 0.0030864 k( 291) = ( 0.5000000 0.2886751 0.0141480), wk = 0.0030864 k( 292) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 293) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 294) = ( 0.3333333 0.5773503 0.0141480), wk = 0.0030864 k( 295) = ( 0.3333333 0.5773503 0.0282960), wk = 0.0030864 k( 296) = ( 0.3333333 0.5773503 0.0424440), wk = 0.0030864 k( 297) = ( 0.3333333 0.5773503 0.0565920), wk = 0.0030864 k( 298) = ( 0.3333333 0.5773503 0.0707400), wk = 0.0030864 k( 299) = ( 0.3333333 0.5773503 0.0848880), wk = 0.0030864 k( 300) = ( 0.3333333 0.5773503 0.0990360), wk = 0.0030864 k( 301) = ( 0.3333333 0.5773503 0.1131840), wk = 0.0030864 k( 302) = ( 0.3333333 0.5773503 0.1273320), wk = 0.0030864 k( 303) = ( 0.3333333 0.5773503 0.1414800), wk = 0.0030864 k( 304) = ( 0.3333333 0.5773503 0.1556280), wk = 0.0030864 k( 305) = ( 0.3333333 0.5773503 0.1697760), wk = 0.0030864 k( 306) = ( 0.3333333 0.5773503 0.1839240), wk = 0.0030864 k( 307) = ( 0.3333333 0.5773503 0.1980720), wk = 0.0030864 k( 308) = ( 0.3333333 0.5773503 0.2122200), wk = 0.0030864 k( 309) = ( 0.3333333 0.5773503 0.2263680), wk = 0.0030864 k( 310) = ( 0.3333333 0.5773503 0.2405160), wk = 0.0030864 k( 311) = ( 0.3333333 0.5773503 0.2546640), wk = 0.0030864 k( 312) = ( 0.3333333 0.5773503 0.2688120), wk = 0.0030864 k( 313) = ( 0.3333333 0.5773503 0.2829600), wk = 0.0030864 k( 314) = ( 0.3333333 0.5773503 0.2971080), wk = 0.0030864 k( 315) = ( 0.3333333 0.5773503 0.3112560), wk = 0.0030864 k( 316) = ( 0.3333333 0.5773503 0.3254040), wk = 0.0030864 k( 317) = ( 0.3333333 0.5773503 0.3395520), wk = 0.0030864 k( 318) = ( 0.3333333 0.5773503 0.3537000), wk = 0.0030864 k( 319) = ( 0.3333333 0.5773503 0.3678480), wk = 0.0030864 k( 320) = ( 0.3333333 0.5773503 0.3819960), wk = 0.0030864 k( 321) = ( 0.3333333 0.5773503 0.3961440), wk = 0.0030864 k( 322) = ( 0.3333333 0.5773503 0.4102920), wk = 0.0030864 k( 323) = ( 0.3333333 0.5773503 0.4244400), wk = 0.0030864 k( 324) = ( 0.3333333 0.5773503 0.4385880), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0030864 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0030864 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0030864 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0030864 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0030864 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0030864 k( 8) = ( 0.0875000 0.0000000 -0.0000000), wk = 0.0030864 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0030864 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030864 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0030864 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0030864 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0030864 k( 15) = ( 0.1750000 0.0000000 -0.0000000), wk = 0.0030864 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0030864 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 18) = ( 0.2125000 -0.0000000 0.0000000), wk = 0.0030864 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0030864 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0030864 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030864 k( 22) = ( 0.2625000 0.0000000 -0.0000000), wk = 0.0030864 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0030864 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0030864 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030864 k( 26) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0030864 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0030864 k( 28) = ( 0.3375000 -0.0000000 0.0000000), wk = 0.0030864 k( 29) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0030864 k( 30) = ( 0.3625000 -0.0000000 0.0000000), wk = 0.0030864 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0030864 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0030864 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0030864 k( 35) = ( 0.4250000 -0.0000000 0.0000000), wk = 0.0030864 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0030864 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0030864 k( 38) = ( 0.4625000 -0.0000000 -0.0000000), wk = 0.0030864 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0030864 k( 40) = ( 0.4875000 -0.0000000 0.0000000), wk = 0.0030864 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 43) = ( 0.4930556 0.0138889 0.0000000), wk = 0.0030864 k( 44) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0030864 k( 45) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0030864 k( 46) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0030864 k( 47) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0030864 k( 48) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0030864 k( 49) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0030864 k( 50) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0030864 k( 51) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0030864 k( 52) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0030864 k( 53) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0030864 k( 54) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030864 k( 55) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0030864 k( 56) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0030864 k( 57) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0030864 k( 58) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0030864 k( 59) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0030864 k( 60) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0030864 k( 61) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0030864 k( 62) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0030864 k( 63) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0030864 k( 64) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0030864 k( 65) = ( 0.3402778 0.3194444 -0.0000000), wk = 0.0030864 k( 66) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 68) = ( 0.3262411 0.3262411 0.0000000), wk = 0.0030864 k( 69) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0030864 k( 70) = ( 0.3120567 0.3120567 -0.0000000), wk = 0.0030864 k( 71) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0030864 k( 72) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0030864 k( 73) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0030864 k( 74) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0030864 k( 75) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0030864 k( 76) = ( 0.2695035 0.2695035 0.0000000), wk = 0.0030864 k( 77) = ( 0.2624113 0.2624113 0.0000000), wk = 0.0030864 k( 78) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0030864 k( 79) = ( 0.2482270 0.2482270 0.0000000), wk = 0.0030864 k( 80) = ( 0.2411348 0.2411347 0.0000000), wk = 0.0030864 k( 81) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0030864 k( 82) = ( 0.2269503 0.2269503 0.0000000), wk = 0.0030864 k( 83) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0030864 k( 84) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0030864 k( 85) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0030864 k( 86) = ( 0.1985816 0.1985816 -0.0000000), wk = 0.0030864 k( 87) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0030864 k( 88) = ( 0.1843972 0.1843972 -0.0000000), wk = 0.0030864 k( 89) = ( 0.1773050 0.1773050 -0.0000000), wk = 0.0030864 k( 90) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0030864 k( 91) = ( 0.1631206 0.1631206 0.0000000), wk = 0.0030864 k( 92) = ( 0.1560284 0.1560284 -0.0000000), wk = 0.0030864 k( 93) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0030864 k( 94) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0030864 k( 95) = ( 0.1347518 0.1347518 0.0000000), wk = 0.0030864 k( 96) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0030864 k( 97) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0030864 k( 98) = ( 0.1134752 0.1134752 -0.0000000), wk = 0.0030864 k( 99) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0030864 k( 100) = ( 0.0992908 0.0992908 -0.0000000), wk = 0.0030864 k( 101) = ( 0.0921986 0.0921986 -0.0000000), wk = 0.0030864 k( 102) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0030864 k( 103) = ( 0.0780142 0.0780142 -0.0000000), wk = 0.0030864 k( 104) = ( 0.0709220 0.0709220 0.0000000), wk = 0.0030864 k( 105) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0030864 k( 106) = ( 0.0567376 0.0567376 -0.0000000), wk = 0.0030864 k( 107) = ( 0.0496454 0.0496454 -0.0000000), wk = 0.0030864 k( 108) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0030864 k( 109) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0030864 k( 110) = ( 0.0283688 0.0283688 0.0000000), wk = 0.0030864 k( 111) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0030864 k( 112) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0030864 k( 113) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0030864 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 116) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0030864 k( 117) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0030864 k( 118) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0030864 k( 119) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0030864 k( 120) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0030864 k( 121) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0030864 k( 122) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0030864 k( 123) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0030864 k( 124) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0030864 k( 125) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0030864 k( 126) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0030864 k( 127) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0030864 k( 128) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0030864 k( 129) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0030864 k( 130) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0030864 k( 131) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0030864 k( 132) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0030864 k( 133) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0030864 k( 134) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0030864 k( 135) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0030864 k( 136) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0030864 k( 137) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0030864 k( 138) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0030864 k( 141) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0030864 k( 142) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0030864 k( 143) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0030864 k( 144) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0030864 k( 145) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0030864 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 148) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0030864 k( 149) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0030864 k( 150) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0030864 k( 151) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0030864 k( 152) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0030864 k( 153) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0030864 k( 154) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0030864 k( 155) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0030864 k( 156) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0030864 k( 157) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030864 k( 158) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0030864 k( 159) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0030864 k( 160) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0030864 k( 161) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0030864 k( 162) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0030864 k( 163) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0030864 k( 164) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0030864 k( 165) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0030864 k( 166) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0030864 k( 167) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030864 k( 168) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0030864 k( 169) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0030864 k( 170) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0030864 k( 171) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030864 k( 172) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0030864 k( 173) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0030864 k( 174) = ( 0.3375000 -0.0000000 0.5000000), wk = 0.0030864 k( 175) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0030864 k( 176) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0030864 k( 177) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030864 k( 178) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0030864 k( 179) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0030864 k( 180) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0030864 k( 181) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0030864 k( 182) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0030864 k( 183) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0030864 k( 184) = ( 0.4625000 -0.0000000 0.5000000), wk = 0.0030864 k( 185) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0030864 k( 186) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0030864 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 189) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0030864 k( 190) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0030864 k( 191) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0030864 k( 192) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0030864 k( 193) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0030864 k( 194) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0030864 k( 195) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0030864 k( 196) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0030864 k( 197) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0030864 k( 198) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0030864 k( 199) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0030864 k( 200) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030864 k( 201) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0030864 k( 202) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0030864 k( 203) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0030864 k( 204) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0030864 k( 205) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0030864 k( 206) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0030864 k( 207) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0030864 k( 208) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0030864 k( 209) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0030864 k( 210) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0030864 k( 211) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0030864 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 k( 214) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0030864 k( 215) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0030864 k( 216) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0030864 k( 217) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0030864 k( 218) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0030864 k( 219) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0030864 k( 220) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0030864 k( 221) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0030864 k( 222) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0030864 k( 223) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0030864 k( 224) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0030864 k( 225) = ( 0.2482270 0.2482270 0.5000000), wk = 0.0030864 k( 226) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0030864 k( 227) = ( 0.2340425 0.2340425 0.5000000), wk = 0.0030864 k( 228) = ( 0.2269503 0.2269503 0.5000000), wk = 0.0030864 k( 229) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0030864 k( 230) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0030864 k( 231) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0030864 k( 232) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0030864 k( 233) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0030864 k( 234) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0030864 k( 235) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0030864 k( 236) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0030864 k( 237) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0030864 k( 238) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0030864 k( 239) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0030864 k( 240) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0030864 k( 241) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0030864 k( 242) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0030864 k( 243) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0030864 k( 244) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0030864 k( 245) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0030864 k( 246) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0030864 k( 247) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0030864 k( 248) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0030864 k( 249) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0030864 k( 250) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0030864 k( 251) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0030864 k( 252) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0030864 k( 253) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0030864 k( 254) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0030864 k( 255) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0030864 k( 256) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0030864 k( 257) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0030864 k( 258) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0030864 k( 259) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0030864 k( 260) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 261) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 262) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0030864 k( 263) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0030864 k( 264) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0030864 k( 265) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0030864 k( 266) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0030864 k( 267) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0030864 k( 268) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0030864 k( 269) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0030864 k( 270) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0030864 k( 271) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0030864 k( 272) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0030864 k( 273) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0030864 k( 274) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0030864 k( 275) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0030864 k( 276) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0030864 k( 277) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0030864 k( 278) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0030864 k( 279) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0030864 k( 280) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0030864 k( 281) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0030864 k( 282) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0030864 k( 283) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0030864 k( 284) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0030864 k( 285) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0030864 k( 286) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0030864 k( 287) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0030864 k( 288) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0030864 k( 289) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0030864 k( 290) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0030864 k( 291) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0030864 k( 292) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 293) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 294) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0030864 k( 295) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0030864 k( 296) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0030864 k( 297) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0030864 k( 298) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0030864 k( 299) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0030864 k( 300) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0030864 k( 301) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0030864 k( 302) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0030864 k( 303) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0030864 k( 304) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0030864 k( 305) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0030864 k( 306) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0030864 k( 307) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0030864 k( 308) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0030864 k( 309) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0030864 k( 310) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0030864 k( 311) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0030864 k( 312) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0030864 k( 313) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0030864 k( 314) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0030864 k( 315) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0030864 k( 316) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0030864 k( 317) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0030864 k( 318) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0030864 k( 319) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0030864 k( 320) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0030864 k( 321) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0030864 k( 322) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0030864 k( 323) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0030864 k( 324) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 Dense grid: 61225 G-vectors FFT dimensions: ( 50, 50, 60) Smooth grid: 27121 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 208, 58) NL pseudopotentials 0.30 Mb ( 104, 186) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1699) G-vector shells 0.01 Mb ( 817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 208, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SiO2.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 total cpu time spent up to now is 8.0 secs Computing kpt #: 6 total cpu time spent up to now is 9.2 secs Computing kpt #: 7 total cpu time spent up to now is 10.1 secs Computing kpt #: 8 total cpu time spent up to now is 11.3 secs Computing kpt #: 9 total cpu time spent up to now is 12.4 secs Computing kpt #: 10 total cpu time spent up to now is 13.6 secs Computing kpt #: 11 total cpu time spent up to now is 14.6 secs Computing kpt #: 12 total cpu time spent up to now is 15.6 secs Computing kpt #: 13 total cpu time spent up to now is 16.7 secs Computing kpt #: 14 total cpu time spent up to now is 17.7 secs Computing kpt #: 15 total cpu time spent up to now is 18.5 secs Computing kpt #: 16 total cpu time spent up to now is 19.4 secs Computing kpt #: 17 total cpu time spent up to now is 20.3 secs Computing kpt #: 18 total cpu time spent up to now is 21.2 secs Computing kpt #: 19 total cpu time spent up to now is 22.0 secs Computing kpt #: 20 total cpu time spent up to now is 22.8 secs Computing kpt #: 21 total cpu time spent up to now is 23.5 secs Computing kpt #: 22 total cpu time spent up to now is 24.4 secs Computing kpt #: 23 total cpu time spent up to now is 25.1 secs Computing kpt #: 24 total cpu time spent up to now is 25.8 secs Computing kpt #: 25 total cpu time spent up to now is 26.6 secs Computing kpt #: 26 total cpu time spent up to now is 27.3 secs Computing kpt #: 27 total cpu time spent up to now is 28.1 secs Computing kpt #: 28 total cpu time spent up to now is 28.8 secs Computing kpt #: 29 total cpu time spent up to now is 29.5 secs Computing kpt #: 30 total cpu time spent up to now is 30.2 secs Computing kpt #: 31 total cpu time spent up to now is 30.8 secs Computing kpt #: 32 total cpu time spent up to now is 31.5 secs Computing kpt #: 33 total cpu time spent up to now is 32.2 secs Computing kpt #: 34 total cpu time spent up to now is 32.8 secs Computing kpt #: 35 total cpu time spent up to now is 33.5 secs Computing kpt #: 36 total cpu time spent up to now is 34.2 secs Computing kpt #: 37 total cpu time spent up to now is 34.9 secs Computing kpt #: 38 total cpu time spent up to now is 35.5 secs Computing kpt #: 39 total cpu time spent up to now is 36.3 secs Computing kpt #: 40 total cpu time spent up to now is 36.9 secs Computing kpt #: 41 total cpu time spent up to now is 37.6 secs Computing kpt #: 42 total cpu time spent up to now is 38.2 secs Computing kpt #: 43 total cpu time spent up to now is 38.8 secs Computing kpt #: 44 total cpu time spent up to now is 39.5 secs Computing kpt #: 45 total cpu time spent up to now is 40.2 secs Computing kpt #: 46 total cpu time spent up to now is 40.8 secs Computing kpt #: 47 total cpu time spent up to now is 41.5 secs Computing kpt #: 48 total cpu time spent up to now is 42.1 secs Computing kpt #: 49 total cpu time spent up to now is 42.8 secs Computing kpt #: 50 total cpu time spent up to now is 43.4 secs Computing kpt #: 51 total cpu time spent up to now is 44.1 secs Computing kpt #: 52 total cpu time spent up to now is 44.8 secs Computing kpt #: 53 total cpu time spent up to now is 45.4 secs Computing kpt #: 54 total cpu time spent up to now is 46.1 secs Computing kpt #: 55 total cpu time spent up to now is 46.8 secs Computing kpt #: 56 total cpu time spent up to now is 47.5 secs Computing kpt #: 57 total cpu time spent up to now is 48.2 secs Computing kpt #: 58 total cpu time spent up to now is 48.9 secs Computing kpt #: 59 total cpu time spent up to now is 49.6 secs Computing kpt #: 60 total cpu time spent up to now is 50.4 secs Computing kpt #: 61 total cpu time spent up to now is 51.2 secs Computing kpt #: 62 total cpu time spent up to now is 52.2 secs Computing kpt #: 63 total cpu time spent up to now is 53.2 secs Computing kpt #: 64 total cpu time spent up to now is 54.3 secs Computing kpt #: 65 total cpu time spent up to now is 55.5 secs Computing kpt #: 66 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.3 secs Computing kpt #: 67 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.1 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 61.1 secs Computing kpt #: 69 total cpu time spent up to now is 62.3 secs Computing kpt #: 70 total cpu time spent up to now is 63.4 secs Computing kpt #: 71 total cpu time spent up to now is 64.4 secs Computing kpt #: 72 total cpu time spent up to now is 65.4 secs Computing kpt #: 73 total cpu time spent up to now is 66.4 secs Computing kpt #: 74 total cpu time spent up to now is 67.4 secs Computing kpt #: 75 total cpu time spent up to now is 68.2 secs Computing kpt #: 76 total cpu time spent up to now is 69.2 secs Computing kpt #: 77 total cpu time spent up to now is 70.2 secs Computing kpt #: 78 total cpu time spent up to now is 71.1 secs Computing kpt #: 79 total cpu time spent up to now is 71.9 secs Computing kpt #: 80 total cpu time spent up to now is 72.9 secs Computing kpt #: 81 total cpu time spent up to now is 73.8 secs Computing kpt #: 82 total cpu time spent up to now is 74.9 secs Computing kpt #: 83 total cpu time spent up to now is 75.9 secs Computing kpt #: 84 total cpu time spent up to now is 77.0 secs Computing kpt #: 85 total cpu time spent up to now is 78.0 secs Computing kpt #: 86 total cpu time spent up to now is 78.7 secs Computing kpt #: 87 total cpu time spent up to now is 79.8 secs Computing kpt #: 88 total cpu time spent up to now is 80.8 secs Computing kpt #: 89 total cpu time spent up to now is 81.8 secs Computing kpt #: 90 total cpu time spent up to now is 82.8 secs Computing kpt #: 91 total cpu time spent up to now is 83.8 secs Computing kpt #: 92 total cpu time spent up to now is 84.8 secs Computing kpt #: 93 total cpu time spent up to now is 85.9 secs Computing kpt #: 94 total cpu time spent up to now is 87.0 secs Computing kpt #: 95 total cpu time spent up to now is 88.4 secs Computing kpt #: 96 total cpu time spent up to now is 89.6 secs Computing kpt #: 97 total cpu time spent up to now is 90.7 secs Computing kpt #: 98 total cpu time spent up to now is 91.4 secs Computing kpt #: 99 total cpu time spent up to now is 92.3 secs Computing kpt #: 100 total cpu time spent up to now is 93.1 secs Computing kpt #: 101 total cpu time spent up to now is 94.2 secs Computing kpt #: 102 total cpu time spent up to now is 95.2 secs Computing kpt #: 103 total cpu time spent up to now is 96.3 secs Computing kpt #: 104 total cpu time spent up to now is 97.4 secs Computing kpt #: 105 total cpu time spent up to now is 98.4 secs Computing kpt #: 106 total cpu time spent up to now is 99.5 secs Computing kpt #: 107 total cpu time spent up to now is 100.7 secs Computing kpt #: 108 total cpu time spent up to now is 101.6 secs Computing kpt #: 109 total cpu time spent up to now is 102.5 secs Computing kpt #: 110 total cpu time spent up to now is 103.5 secs Computing kpt #: 111 total cpu time spent up to now is 104.7 secs Computing kpt #: 112 total cpu time spent up to now is 106.2 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.2 secs Computing kpt #: 114 total cpu time spent up to now is 110.0 secs Computing kpt #: 115 total cpu time spent up to now is 111.5 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 113.5 secs Computing kpt #: 117 total cpu time spent up to now is 115.3 secs Computing kpt #: 118 total cpu time spent up to now is 117.1 secs Computing kpt #: 119 total cpu time spent up to now is 118.4 secs Computing kpt #: 120 total cpu time spent up to now is 119.4 secs Computing kpt #: 121 total cpu time spent up to now is 120.2 secs Computing kpt #: 122 total cpu time spent up to now is 121.1 secs Computing kpt #: 123 total cpu time spent up to now is 121.8 secs Computing kpt #: 124 total cpu time spent up to now is 122.5 secs Computing kpt #: 125 total cpu time spent up to now is 123.1 secs Computing kpt #: 126 total cpu time spent up to now is 123.8 secs Computing kpt #: 127 total cpu time spent up to now is 124.4 secs Computing kpt #: 128 total cpu time spent up to now is 125.1 secs Computing kpt #: 129 total cpu time spent up to now is 125.7 secs Computing kpt #: 130 total cpu time spent up to now is 126.9 secs Computing kpt #: 131 total cpu time spent up to now is 127.5 secs Computing kpt #: 132 total cpu time spent up to now is 128.2 secs Computing kpt #: 133 total cpu time spent up to now is 128.8 secs Computing kpt #: 134 total cpu time spent up to now is 129.5 secs Computing kpt #: 135 total cpu time spent up to now is 130.1 secs Computing kpt #: 136 total cpu time spent up to now is 130.8 secs Computing kpt #: 137 total cpu time spent up to now is 131.5 secs Computing kpt #: 138 total cpu time spent up to now is 132.2 secs Computing kpt #: 139 total cpu time spent up to now is 132.9 secs Computing kpt #: 140 total cpu time spent up to now is 133.5 secs Computing kpt #: 141 total cpu time spent up to now is 134.2 secs Computing kpt #: 142 total cpu time spent up to now is 134.8 secs Computing kpt #: 143 total cpu time spent up to now is 135.5 secs Computing kpt #: 144 total cpu time spent up to now is 136.1 secs Computing kpt #: 145 total cpu time spent up to now is 136.8 secs Computing kpt #: 146 total cpu time spent up to now is 137.4 secs Computing kpt #: 147 total cpu time spent up to now is 138.1 secs Computing kpt #: 148 total cpu time spent up to now is 138.8 secs Computing kpt #: 149 total cpu time spent up to now is 139.4 secs Computing kpt #: 150 total cpu time spent up to now is 140.1 secs Computing kpt #: 151 total cpu time spent up to now is 140.8 secs Computing kpt #: 152 total cpu time spent up to now is 141.4 secs Computing kpt #: 153 total cpu time spent up to now is 142.1 secs Computing kpt #: 154 total cpu time spent up to now is 142.8 secs Computing kpt #: 155 total cpu time spent up to now is 143.4 secs Computing kpt #: 156 total cpu time spent up to now is 144.1 secs Computing kpt #: 157 total cpu time spent up to now is 144.7 secs Computing kpt #: 158 total cpu time spent up to now is 145.4 secs Computing kpt #: 159 total cpu time spent up to now is 146.0 secs Computing kpt #: 160 total cpu time spent up to now is 146.7 secs Computing kpt #: 161 total cpu time spent up to now is 147.4 secs Computing kpt #: 162 total cpu time spent up to now is 148.1 secs Computing kpt #: 163 total cpu time spent up to now is 148.8 secs Computing kpt #: 164 total cpu time spent up to now is 149.5 secs Computing kpt #: 165 total cpu time spent up to now is 150.2 secs Computing kpt #: 166 total cpu time spent up to now is 151.0 secs Computing kpt #: 167 total cpu time spent up to now is 151.9 secs Computing kpt #: 168 total cpu time spent up to now is 152.7 secs Computing kpt #: 169 total cpu time spent up to now is 153.7 secs Computing kpt #: 170 total cpu time spent up to now is 154.6 secs Computing kpt #: 171 total cpu time spent up to now is 155.7 secs Computing kpt #: 172 total cpu time spent up to now is 157.0 secs Computing kpt #: 173 total cpu time spent up to now is 158.3 secs Computing kpt #: 174 total cpu time spent up to now is 159.7 secs Computing kpt #: 175 total cpu time spent up to now is 161.0 secs Computing kpt #: 176 total cpu time spent up to now is 162.5 secs Computing kpt #: 177 total cpu time spent up to now is 163.6 secs Computing kpt #: 178 total cpu time spent up to now is 165.0 secs Computing kpt #: 179 total cpu time spent up to now is 166.8 secs Computing kpt #: 180 total cpu time spent up to now is 168.7 secs Computing kpt #: 181 total cpu time spent up to now is 170.0 secs Computing kpt #: 182 total cpu time spent up to now is 171.3 secs Computing kpt #: 183 total cpu time spent up to now is 173.0 secs Computing kpt #: 184 total cpu time spent up to now is 174.3 secs Computing kpt #: 185 total cpu time spent up to now is 175.7 secs Computing kpt #: 186 total cpu time spent up to now is 177.1 secs Computing kpt #: 187 total cpu time spent up to now is 178.3 secs Computing kpt #: 188 total cpu time spent up to now is 179.5 secs Computing kpt #: 189 total cpu time spent up to now is 180.7 secs Computing kpt #: 190 total cpu time spent up to now is 182.0 secs Computing kpt #: 191 total cpu time spent up to now is 183.2 secs Computing kpt #: 192 total cpu time spent up to now is 184.3 secs Computing kpt #: 193 total cpu time spent up to now is 185.4 secs Computing kpt #: 194 total cpu time spent up to now is 186.4 secs Computing kpt #: 195 total cpu time spent up to now is 187.4 secs Computing kpt #: 196 total cpu time spent up to now is 188.3 secs Computing kpt #: 197 total cpu time spent up to now is 189.3 secs Computing kpt #: 198 total cpu time spent up to now is 190.4 secs Computing kpt #: 199 total cpu time spent up to now is 191.2 secs Computing kpt #: 200 total cpu time spent up to now is 192.2 secs Computing kpt #: 201 total cpu time spent up to now is 193.3 secs Computing kpt #: 202 total cpu time spent up to now is 194.2 secs Computing kpt #: 203 total cpu time spent up to now is 195.2 secs Computing kpt #: 204 total cpu time spent up to now is 196.2 secs Computing kpt #: 205 total cpu time spent up to now is 197.2 secs Computing kpt #: 206 total cpu time spent up to now is 198.3 secs Computing kpt #: 207 total cpu time spent up to now is 199.4 secs Computing kpt #: 208 total cpu time spent up to now is 200.5 secs Computing kpt #: 209 total cpu time spent up to now is 201.7 secs Computing kpt #: 210 total cpu time spent up to now is 202.8 secs Computing kpt #: 211 total cpu time spent up to now is 204.0 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 205.9 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 207.8 secs Computing kpt #: 214 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 209.8 secs Computing kpt #: 215 total cpu time spent up to now is 211.4 secs Computing kpt #: 216 total cpu time spent up to now is 212.6 secs Computing kpt #: 217 total cpu time spent up to now is 213.9 secs Computing kpt #: 218 total cpu time spent up to now is 215.1 secs Computing kpt #: 219 total cpu time spent up to now is 216.2 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 218.2 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 220.1 secs Computing kpt #: 222 total cpu time spent up to now is 221.3 secs Computing kpt #: 223 total cpu time spent up to now is 222.5 secs Computing kpt #: 224 total cpu time spent up to now is 223.6 secs Computing kpt #: 225 total cpu time spent up to now is 225.1 secs Computing kpt #: 226 total cpu time spent up to now is 226.4 secs Computing kpt #: 227 total cpu time spent up to now is 227.8 secs Computing kpt #: 228 total cpu time spent up to now is 229.0 secs Computing kpt #: 229 total cpu time spent up to now is 230.1 secs Computing kpt #: 230 total cpu time spent up to now is 231.2 secs Computing kpt #: 231 total cpu time spent up to now is 232.2 secs Computing kpt #: 232 total cpu time spent up to now is 233.3 secs Computing kpt #: 233 total cpu time spent up to now is 234.3 secs Computing kpt #: 234 total cpu time spent up to now is 235.3 secs Computing kpt #: 235 total cpu time spent up to now is 236.2 secs Computing kpt #: 236 total cpu time spent up to now is 237.1 secs Computing kpt #: 237 total cpu time spent up to now is 237.9 secs Computing kpt #: 238 total cpu time spent up to now is 238.8 secs Computing kpt #: 239 total cpu time spent up to now is 239.5 secs Computing kpt #: 240 total cpu time spent up to now is 240.3 secs Computing kpt #: 241 total cpu time spent up to now is 241.0 secs Computing kpt #: 242 total cpu time spent up to now is 241.7 secs Computing kpt #: 243 total cpu time spent up to now is 242.3 secs Computing kpt #: 244 total cpu time spent up to now is 243.1 secs Computing kpt #: 245 total cpu time spent up to now is 243.7 secs Computing kpt #: 246 total cpu time spent up to now is 244.3 secs Computing kpt #: 247 total cpu time spent up to now is 245.0 secs Computing kpt #: 248 total cpu time spent up to now is 245.7 secs Computing kpt #: 249 total cpu time spent up to now is 246.3 secs Computing kpt #: 250 total cpu time spent up to now is 247.0 secs Computing kpt #: 251 total cpu time spent up to now is 247.6 secs Computing kpt #: 252 total cpu time spent up to now is 248.3 secs Computing kpt #: 253 total cpu time spent up to now is 248.9 secs Computing kpt #: 254 total cpu time spent up to now is 249.5 secs Computing kpt #: 255 total cpu time spent up to now is 250.2 secs Computing kpt #: 256 total cpu time spent up to now is 250.9 secs Computing kpt #: 257 total cpu time spent up to now is 251.6 secs Computing kpt #: 258 total cpu time spent up to now is 252.2 secs Computing kpt #: 259 total cpu time spent up to now is 252.9 secs Computing kpt #: 260 total cpu time spent up to now is 253.6 secs Computing kpt #: 261 total cpu time spent up to now is 255.0 secs Computing kpt #: 262 total cpu time spent up to now is 256.3 secs Computing kpt #: 263 total cpu time spent up to now is 257.6 secs Computing kpt #: 264 total cpu time spent up to now is 258.9 secs Computing kpt #: 265 total cpu time spent up to now is 260.3 secs Computing kpt #: 266 total cpu time spent up to now is 261.4 secs Computing kpt #: 267 total cpu time spent up to now is 262.6 secs Computing kpt #: 268 total cpu time spent up to now is 263.7 secs Computing kpt #: 269 total cpu time spent up to now is 264.9 secs Computing kpt #: 270 total cpu time spent up to now is 266.0 secs Computing kpt #: 271 total cpu time spent up to now is 267.0 secs Computing kpt #: 272 total cpu time spent up to now is 268.0 secs Computing kpt #: 273 total cpu time spent up to now is 269.0 secs Computing kpt #: 274 total cpu time spent up to now is 269.9 secs Computing kpt #: 275 total cpu time spent up to now is 270.9 secs Computing kpt #: 276 total cpu time spent up to now is 271.7 secs Computing kpt #: 277 total cpu time spent up to now is 272.5 secs Computing kpt #: 278 total cpu time spent up to now is 273.3 secs Computing kpt #: 279 total cpu time spent up to now is 274.2 secs Computing kpt #: 280 total cpu time spent up to now is 275.0 secs Computing kpt #: 281 total cpu time spent up to now is 275.7 secs Computing kpt #: 282 total cpu time spent up to now is 276.5 secs Computing kpt #: 283 total cpu time spent up to now is 277.1 secs Computing kpt #: 284 total cpu time spent up to now is 277.9 secs Computing kpt #: 285 total cpu time spent up to now is 278.7 secs Computing kpt #: 286 total cpu time spent up to now is 279.4 secs Computing kpt #: 287 total cpu time spent up to now is 280.2 secs Computing kpt #: 288 total cpu time spent up to now is 280.9 secs Computing kpt #: 289 total cpu time spent up to now is 281.6 secs Computing kpt #: 290 total cpu time spent up to now is 282.3 secs Computing kpt #: 291 total cpu time spent up to now is 282.9 secs Computing kpt #: 292 total cpu time spent up to now is 283.5 secs Computing kpt #: 293 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 285.4 secs Computing kpt #: 294 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 287.4 secs Computing kpt #: 295 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 289.3 secs Computing kpt #: 296 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 291.3 secs Computing kpt #: 297 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 293.2 secs Computing kpt #: 298 total cpu time spent up to now is 294.8 secs Computing kpt #: 299 total cpu time spent up to now is 296.7 secs Computing kpt #: 300 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 298.6 secs Computing kpt #: 301 total cpu time spent up to now is 300.1 secs Computing kpt #: 302 total cpu time spent up to now is 301.4 secs Computing kpt #: 303 total cpu time spent up to now is 302.5 secs Computing kpt #: 304 total cpu time spent up to now is 303.7 secs Computing kpt #: 305 total cpu time spent up to now is 305.0 secs Computing kpt #: 306 total cpu time spent up to now is 306.1 secs Computing kpt #: 307 total cpu time spent up to now is 307.0 secs Computing kpt #: 308 total cpu time spent up to now is 308.1 secs Computing kpt #: 309 total cpu time spent up to now is 309.1 secs Computing kpt #: 310 total cpu time spent up to now is 310.0 secs Computing kpt #: 311 total cpu time spent up to now is 311.0 secs Computing kpt #: 312 total cpu time spent up to now is 312.2 secs Computing kpt #: 313 total cpu time spent up to now is 313.3 secs Computing kpt #: 314 total cpu time spent up to now is 314.3 secs Computing kpt #: 315 total cpu time spent up to now is 315.5 secs Computing kpt #: 316 total cpu time spent up to now is 316.8 secs Computing kpt #: 317 total cpu time spent up to now is 318.1 secs Computing kpt #: 318 total cpu time spent up to now is 319.5 secs Computing kpt #: 319 total cpu time spent up to now is 320.7 secs Computing kpt #: 320 total cpu time spent up to now is 322.5 secs Computing kpt #: 321 total cpu time spent up to now is 324.4 secs Computing kpt #: 322 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 326.4 secs Computing kpt #: 323 total cpu time spent up to now is 327.8 secs Computing kpt #: 324 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 329.7 secs ethr = 2.08E-08, avg # of iterations = 43.3 total cpu time spent up to now is 329.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3393 PWs) bands (ev): -14.9089 -14.9089 -13.0515 -13.0515 -13.0514 -13.0514 -12.4939 -12.4939 -12.4875 -12.4875 -11.9815 -11.9815 -2.6878 -2.6878 -2.6870 -2.6870 -0.7128 -0.7128 -0.6421 -0.6421 -0.0297 -0.0297 -0.0237 -0.0237 1.7604 1.7604 1.7656 1.7656 1.9901 1.9901 2.6336 2.6336 3.0179 3.0179 3.0182 3.0182 3.2931 3.2931 3.9184 3.9184 3.9396 3.9396 4.0799 4.0799 4.7667 4.7667 4.7718 4.7718 11.0018 11.0018 13.7203 13.7203 13.7241 13.7241 15.7952 15.7952 15.7987 15.7987 k = 0.0125 0.0072-0.0000 ( 3393 PWs) bands (ev): -14.9082 -14.9082 -13.0519 -13.0518 -13.0515 -13.0513 -12.4941 -12.4941 -12.4876 -12.4876 -11.9820 -11.9818 -2.6884 -2.6883 -2.6868 -2.6867 -0.7120 -0.7119 -0.6418 -0.6414 -0.0303 -0.0300 -0.0239 -0.0238 1.7594 1.7597 1.7648 1.7657 1.9898 1.9903 2.6338 2.6348 3.0177 3.0186 3.0200 3.0201 3.2937 3.2948 3.9163 3.9174 3.9382 3.9383 4.0795 4.0806 4.7668 4.7668 4.7719 4.7720 11.0051 11.0051 13.7216 13.7216 13.7255 13.7255 15.7831 15.7908 15.7930 15.7949 k = 0.0250 0.0144-0.0000 ( 3393 PWs) bands (ev): -14.9062 -14.9062 -13.0529 -13.0527 -13.0517 -13.0511 -12.4945 -12.4945 -12.4881 -12.4881 -11.9835 -11.9831 -2.6908 -2.6905 -2.6853 -2.6851 -0.7097 -0.7095 -0.6403 -0.6396 -0.0332 -0.0329 -0.0231 -0.0225 1.7550 1.7566 1.7651 1.7658 1.9892 1.9903 2.6354 2.6374 3.0179 3.0198 3.0257 3.0259 3.2964 3.2986 3.9108 3.9124 3.9347 3.9354 4.0792 4.0814 4.7671 4.7671 4.7723 4.7724 11.0150 11.0150 13.7255 13.7256 13.7298 13.7299 15.7588 15.7684 15.7820 15.7842 k = 0.0375 0.0217-0.0000 ( 3385 PWs) bands (ev): -14.9029 -14.9029 -13.0546 -13.0543 -13.0518 -13.0509 -12.4953 -12.4952 -12.4889 -12.4887 -11.9859 -11.9852 -2.6949 -2.6944 -2.6827 -2.6825 -0.7057 -0.7054 -0.6377 -0.6367 -0.0394 -0.0391 -0.0201 -0.0189 1.7469 1.7499 1.7668 1.7674 1.9885 1.9901 2.6384 2.6414 3.0185 3.0214 3.0351 3.0355 3.3013 3.3046 3.9001 3.9016 3.9308 3.9327 4.0792 4.0825 4.7674 4.7677 4.7731 4.7732 11.0314 11.0314 13.7314 13.7319 13.7374 13.7378 15.7271 15.7372 15.7635 15.7661 k = 0.0500 0.0289-0.0000 ( 3399 PWs) bands (ev): -14.8982 -14.8982 -13.0570 -13.0566 -13.0518 -13.0507 -12.4964 -12.4961 -12.4900 -12.4897 -11.9892 -11.9883 -2.7006 -2.6999 -2.6791 -2.6788 -0.7003 -0.7000 -0.6342 -0.6329 -0.0485 -0.0482 -0.0151 -0.0135 1.7359 1.7401 1.7694 1.7702 1.9875 1.9897 2.6426 2.6464 3.0198 3.0235 3.0480 3.0485 3.3082 3.3125 3.8833 3.8844 3.9273 3.9307 4.0795 4.0839 4.7678 4.7684 4.7742 4.7746 11.0542 11.0542 13.7395 13.7401 13.7484 13.7489 15.6898 15.7000 15.7374 15.7404 k = 0.0625 0.0361-0.0000 ( 3401 PWs) bands (ev): -14.8923 -14.8923 -13.0601 -13.0596 -13.0518 -13.0504 -12.4978 -12.4973 -12.4914 -12.4908 -11.9933 -11.9922 -2.7078 -2.7069 -2.6744 -2.6740 -0.6935 -0.6931 -0.6297 -0.6281 -0.0601 -0.0599 -0.0084 -0.0063 1.7224 1.7276 1.7731 1.7740 1.9861 1.9888 2.6478 2.6523 3.0218 3.0262 3.0641 3.0649 3.3171 3.3223 3.8607 3.8616 3.9242 3.9290 4.0802 4.0857 4.7682 4.7691 4.7758 4.7765 11.0832 11.0833 13.7496 13.7505 13.7625 13.7632 15.6479 15.6582 15.7042 15.7074 k = 0.0750 0.0433-0.0000 ( 3401 PWs) bands (ev): -14.8850 -14.8850 -13.0640 -13.0634 -13.0518 -13.0501 -12.4995 -12.4986 -12.4931 -12.4921 -11.9982 -11.9970 -2.7163 -2.7153 -2.6687 -2.6682 -0.6855 -0.6850 -0.6244 -0.6225 -0.0741 -0.0739 0.0002 0.0027 1.7067 1.7129 1.7777 1.7788 1.9842 1.9875 2.6537 2.6589 3.0246 3.0297 3.0831 3.0841 3.3279 3.3338 3.8329 3.8335 3.9212 3.9273 4.0813 4.0879 4.7686 4.7699 4.7779 4.7789 11.1183 11.1183 13.7618 13.7629 13.7797 13.7805 15.6025 15.6126 15.6645 15.6679 k = 0.0875 0.0505-0.0000 ( 3397 PWs) bands (ev): -14.8764 -14.8764 -13.0688 -13.0681 -13.0518 -13.0498 -12.5015 -12.5000 -12.4950 -12.4935 -12.0040 -12.0025 -2.7262 -2.7251 -2.6620 -2.6614 -0.6764 -0.6757 -0.6184 -0.6163 -0.0902 -0.0900 0.0107 0.0136 1.6893 1.6963 1.7833 1.7846 1.9818 1.9856 2.6604 2.6662 3.0284 3.0341 3.1045 3.1057 3.3405 3.3470 3.8001 3.8006 3.9180 3.9254 4.0830 4.0906 4.7691 4.7707 4.7805 4.7818 11.1591 11.1592 13.7761 13.7774 13.7996 13.8007 15.5541 15.5641 15.6193 15.6227 k = 0.1000 0.0577-0.0000 ( 3402 PWs) bands (ev): -14.8665 -14.8665 -13.0744 -13.0736 -13.0517 -13.0495 -12.5037 -12.5015 -12.4972 -12.4949 -12.0105 -12.0088 -2.7373 -2.7360 -2.6543 -2.6537 -0.6663 -0.6656 -0.6119 -0.6095 -0.1082 -0.1080 0.0233 0.0265 1.6705 1.6781 1.7900 1.7915 1.9786 1.9829 2.6676 2.6739 3.0331 3.0393 3.1277 3.1293 3.3547 3.3618 3.7628 3.7633 3.9146 3.9231 4.0852 4.0938 4.7696 4.7716 4.7835 4.7851 11.2055 11.2056 13.7925 13.7940 13.8222 13.8233 15.5034 15.5132 15.5695 15.5729 k = 0.1125 0.0650-0.0000 ( 3404 PWs) bands (ev): -14.8553 -14.8553 -13.0810 -13.0801 -13.0516 -13.0492 -12.5061 -12.5031 -12.4996 -12.4965 -12.0177 -12.0159 -2.7494 -2.7481 -2.6457 -2.6450 -0.6555 -0.6547 -0.6048 -0.6023 -0.1279 -0.1277 0.0381 0.0416 1.6505 1.6587 1.7977 1.7994 1.9746 1.9795 2.6754 2.6821 3.0387 3.0453 3.1521 3.1541 3.3707 3.3782 3.7215 3.7220 3.9110 3.9204 4.0882 4.0977 4.7702 4.7725 4.7869 4.7889 11.2571 11.2572 13.8107 13.8125 13.8470 13.8483 15.4506 15.4602 15.5161 15.5195 k = 0.1250 0.0722-0.0000 ( 3400 PWs) bands (ev): -14.8429 -14.8429 -13.0887 -13.0877 -13.0515 -13.0489 -12.5086 -12.5047 -12.5021 -12.4980 -12.0256 -12.0236 -2.7626 -2.7612 -2.6361 -2.6354 -0.6441 -0.6433 -0.5975 -0.5947 -0.1491 -0.1489 0.0552 0.0590 1.6297 1.6383 1.8065 1.8084 1.9697 1.9751 2.6837 2.6908 3.0452 3.0521 3.1771 3.1794 3.3882 3.3962 3.6767 3.6772 3.9070 3.9174 4.0920 4.1024 4.7708 4.7735 4.7906 4.7929 11.3136 11.3137 13.8309 13.8328 13.8740 13.8754 15.3962 15.4056 15.4600 15.4633 k = 0.1375 0.0794-0.0000 ( 3398 PWs) bands (ev): -14.8292 -14.8292 -13.0975 -13.0964 -13.0514 -13.0486 -12.5112 -12.5064 -12.5047 -12.4995 -12.0341 -12.0319 -2.7767 -2.7752 -2.6257 -2.6249 -0.6324 -0.6315 -0.5899 -0.5870 -0.1715 -0.1712 0.0747 0.0787 1.6083 1.6173 1.8163 1.8184 1.9638 1.9697 2.6925 2.6999 3.0523 3.0596 3.2017 3.2044 3.4075 3.4157 3.6289 3.6294 3.9028 3.9140 4.0968 4.1078 4.7715 4.7744 4.7947 4.7973 11.3746 11.3748 13.8528 13.8550 13.9026 13.9041 15.3404 15.3496 15.4021 15.4052 k = 0.1500 0.0866-0.0000 ( 3402 PWs) bands (ev): -14.8143 -14.8142 -13.1074 -13.1062 -13.0512 -13.0483 -12.5139 -12.5082 -12.5070 -12.5009 -12.0432 -12.0408 -2.7915 -2.7899 -2.6145 -2.6136 -0.6207 -0.6196 -0.5821 -0.5791 -0.1948 -0.1944 0.0966 0.1008 1.5865 1.5959 1.8271 1.8294 1.9568 1.9633 2.7018 2.7095 3.0598 3.0673 3.2251 3.2280 3.4285 3.4369 3.5792 3.5798 3.8982 3.9102 4.1026 4.1142 4.7722 4.7754 4.7991 4.8020 11.4399 11.4401 13.8764 13.8788 13.9325 13.9341 15.2834 15.2924 15.3431 15.3461 k = 0.1625 0.0938-0.0000 ( 3396 PWs) bands (ev): -14.7981 -14.7981 -13.1186 -13.1174 -13.0511 -13.0480 -12.5165 -12.5105 -12.5087 -12.5022 -12.0529 -12.0502 -2.8069 -2.8053 -2.6025 -2.6016 -0.6091 -0.6078 -0.5742 -0.5712 -0.2187 -0.2183 0.1211 0.1254 1.5647 1.5743 1.8387 1.8412 1.9490 1.9559 2.7117 2.7197 3.0673 3.0751 3.2459 3.2488 3.4511 3.4594 3.5291 3.5298 3.8935 3.9060 4.1095 4.1217 4.7728 4.7762 4.8038 4.8069 11.5090 11.5092 13.9016 13.9041 13.9633 13.9650 15.2256 15.2344 15.2837 15.2866 k = 0.1750 0.1010-0.0000 ( 3378 PWs) bands (ev): -14.7808 -14.7808 -13.1312 -13.1299 -13.0509 -13.0477 -12.5191 -12.5130 -12.5100 -12.5033 -12.0630 -12.0602 -2.8228 -2.8211 -2.5898 -2.5888 -0.5980 -0.5964 -0.5661 -0.5630 -0.2429 -0.2424 0.1481 0.1524 1.5428 1.5526 1.8509 1.8537 1.9404 1.9478 2.7223 2.7304 3.0741 3.0821 3.2620 3.2647 3.4706 3.4742 3.4857 3.4911 3.8885 3.9015 4.1176 4.1302 4.7732 4.7769 4.8087 4.8121 11.5817 11.5819 13.9281 13.9309 13.9944 13.9961 15.1671 15.1757 15.2247 15.2274 k = 0.1875 0.1083-0.0000 ( 3382 PWs) bands (ev): -14.7623 -14.7623 -13.1451 -13.1437 -13.0508 -13.0474 -12.5216 -12.5155 -12.5109 -12.5042 -12.0735 -12.0705 -2.8391 -2.8374 -2.5765 -2.5755 -0.5876 -0.5857 -0.5577 -0.5546 -0.2673 -0.2667 0.1774 0.1818 1.5211 1.5311 1.8632 1.8663 1.9315 1.9393 2.7333 2.7415 3.0794 3.0876 3.2697 3.2718 3.4368 3.4369 3.5041 3.5125 3.8834 3.8967 4.1271 4.1399 4.7735 4.7774 4.8137 4.8174 11.6574 11.6577 13.9559 13.9589 14.0251 14.0269 15.1083 15.1167 15.1666 15.1692 k = 0.2000 0.1155-0.0000 ( 3382 PWs) bands (ev): -14.7427 -14.7426 -13.1605 -13.1590 -13.0507 -13.0472 -12.5239 -12.5179 -12.5116 -12.5048 -12.0844 -12.0813 -2.8557 -2.8540 -2.5626 -2.5616 -0.5784 -0.5760 -0.5491 -0.5459 -0.2914 -0.2907 0.2092 0.2134 1.4998 1.5098 1.8743 1.8776 1.9239 1.9314 2.7448 2.7532 3.0812 3.0895 3.2624 3.2647 3.4087 3.4097 3.5318 3.5400 3.8782 3.8917 4.1378 4.1508 4.7734 4.7776 4.8189 4.8228 11.7360 11.7364 13.9847 13.9879 14.0548 14.0565 15.0495 15.0577 15.1102 15.1127 k = 0.2125 0.1227-0.0000 ( 3376 PWs) bands (ev): -14.7219 -14.7218 -13.1773 -13.1758 -13.0506 -13.0470 -12.5260 -12.5201 -12.5120 -12.5051 -12.0957 -12.0924 -2.8724 -2.8707 -2.5483 -2.5472 -0.5703 -0.5675 -0.5400 -0.5368 -0.3150 -0.3142 0.2431 0.2473 1.4788 1.4890 1.8805 1.8843 1.9216 1.9273 2.7568 2.7652 3.0762 3.0846 3.2392 3.2436 3.3983 3.4005 3.5610 3.5689 3.8731 3.8866 4.1500 4.1629 4.7731 4.7774 4.8242 4.8283 11.8170 11.8174 14.0142 14.0177 14.0824 14.0841 14.9912 14.9992 15.0563 15.0588 k = 0.2250 0.1299-0.0000 ( 3376 PWs) bands (ev): -14.7001 -14.7000 -13.1955 -13.1940 -13.0505 -13.0469 -12.5278 -12.5220 -12.5120 -12.5051 -12.1073 -12.1038 -2.8892 -2.8875 -2.5337 -2.5325 -0.5634 -0.5602 -0.5307 -0.5274 -0.3378 -0.3369 0.2791 0.2832 1.4585 1.4687 1.8768 1.8826 1.9288 1.9314 2.7691 2.7775 3.0593 3.0673 3.2128 3.2192 3.4003 3.4030 3.5911 3.5988 3.8682 3.8815 4.1635 4.1764 4.7724 4.7769 4.8295 4.8338 11.9000 11.9005 14.0442 14.0480 14.1071 14.1087 14.9336 14.9414 15.0057 15.0081 k = 0.2375 0.1371-0.0000 ( 3386 PWs) bands (ev): -14.6772 -14.6771 -13.2153 -13.2137 -13.0505 -13.0468 -12.5294 -12.5238 -12.5116 -12.5046 -12.1191 -12.1155 -2.9060 -2.9043 -2.5188 -2.5176 -0.5576 -0.5542 -0.5215 -0.5181 -0.3596 -0.3584 0.3170 0.3209 1.4387 1.4490 1.8664 1.8738 1.9415 1.9427 2.7816 2.7899 3.0265 3.0336 3.1947 3.2024 3.4077 3.4104 3.6215 3.6290 3.8637 3.8767 4.1783 4.1910 4.7713 4.7759 4.8349 4.8392 11.9848 11.9854 14.0742 14.0783 14.1278 14.1293 14.8772 14.8847 14.9596 14.9619 k = 0.2500 0.1443-0.0000 ( 3386 PWs) bands (ev): -14.6534 -14.6533 -13.2365 -13.2349 -13.0504 -13.0468 -12.5307 -12.5252 -12.5108 -12.5038 -12.1312 -12.1275 -2.9226 -2.9209 -2.5037 -2.5026 -0.5528 -0.5492 -0.5124 -0.5090 -0.3799 -0.3785 0.3565 0.3603 1.4198 1.4300 1.8532 1.8616 1.9560 1.9574 2.7940 2.8021 2.9807 2.9865 3.1860 3.1941 3.4169 3.4196 3.6518 3.6593 3.8597 3.8721 4.1944 4.2069 4.7697 4.7744 4.8402 4.8447 12.0709 12.0716 14.1032 14.1079 14.1436 14.1451 14.8224 14.8298 14.9189 14.9211 k = 0.2625 0.1516-0.0000 ( 3382 PWs) bands (ev): -14.6285 -14.6284 -13.2591 -13.2575 -13.0505 -13.0468 -12.5318 -12.5265 -12.5094 -12.5024 -12.1435 -12.1396 -2.9389 -2.9373 -2.4887 -2.4875 -0.5489 -0.5451 -0.5040 -0.5005 -0.3984 -0.3968 0.3974 0.4009 1.4016 1.4118 1.8388 1.8478 1.9712 1.9729 2.8059 2.8137 2.9282 2.9326 3.1824 3.1905 3.4265 3.4291 3.6815 3.6891 3.8567 3.8683 4.2116 4.2239 4.7675 4.7724 4.8454 4.8500 12.1580 12.1588 14.1285 14.1347 14.1547 14.1575 14.7698 14.7771 14.8846 14.8867 k = 0.2750 0.1588-0.0000 ( 3386 PWs) bands (ev): -14.6028 -14.6027 -13.2830 -13.2814 -13.0505 -13.0469 -12.5326 -12.5275 -12.5076 -12.5006 -12.1559 -12.1519 -2.9549 -2.9534 -2.4737 -2.4726 -0.5459 -0.5419 -0.4964 -0.4929 -0.4147 -0.4129 0.4393 0.4427 1.3843 1.3945 1.8236 1.8332 1.9863 1.9882 2.8151 2.8222 2.8754 2.8781 3.1804 3.1884 3.4360 3.4384 3.7098 3.7179 3.8550 3.8654 4.2300 4.2419 4.7649 4.7698 4.8505 4.8551 12.2458 12.2467 14.1413 14.1480 14.1698 14.1740 14.7203 14.7275 14.8573 14.8591 k = 0.2875 0.1660-0.0000 ( 3378 PWs) bands (ev): -14.5762 -14.5761 -13.3083 -13.3067 -13.0506 -13.0471 -12.5331 -12.5282 -12.5052 -12.4982 -12.1685 -12.1644 -2.9705 -2.9690 -2.4590 -2.4579 -0.5438 -0.5397 -0.4900 -0.4864 -0.4283 -0.4262 0.4822 0.4854 1.3681 1.3782 1.8080 1.8180 2.0006 2.0028 2.7984 2.8079 2.8416 2.8520 3.1784 3.1861 3.4452 3.4475 3.7361 3.7450 3.8555 3.8643 4.2493 4.2609 4.7616 4.7666 4.8555 4.8601 12.3339 12.3350 14.1385 14.1441 14.1917 14.1955 14.6752 14.6823 14.8370 14.8385 k = 0.3000 0.1732-0.0000 ( 3374 PWs) bands (ev): -14.5489 -14.5487 -13.3347 -13.3331 -13.0507 -13.0473 -12.5334 -12.5288 -12.5023 -12.4953 -12.1813 -12.1770 -2.9856 -2.9842 -2.4446 -2.4435 -0.5428 -0.5386 -0.4854 -0.4817 -0.4383 -0.4361 0.5255 0.5285 1.3528 1.3629 1.7922 1.8025 2.0134 2.0159 2.7490 2.7566 2.8478 2.8576 3.1754 3.1828 3.4539 3.4561 3.7590 3.7692 3.8592 3.8658 4.2694 4.2806 4.7577 4.7628 4.8602 4.8648 12.4220 12.4232 14.1262 14.1314 14.2108 14.2144 14.6363 14.6435 14.8230 14.8241 k = 0.3125 0.1804-0.0000 ( 3370 PWs) bands (ev): -14.5208 -14.5206 -13.3622 -13.3607 -13.0509 -13.0475 -12.5335 -12.5291 -12.4988 -12.4918 -12.1941 -12.1896 -3.0002 -2.9988 -2.4306 -2.4296 -0.5429 -0.5388 -0.4828 -0.4792 -0.4442 -0.4417 0.5691 0.5719 1.3386 1.3486 1.7763 1.7868 2.0241 2.0268 2.6972 2.7040 2.8580 2.8674 3.1710 3.1779 3.4620 3.4642 3.7771 3.7889 3.8675 3.8717 4.2902 4.3010 4.7532 4.7583 4.8647 4.8693 12.5097 12.5111 14.1069 14.1121 14.2233 14.2267 14.6061 14.6133 14.8141 14.8148 k = 0.3250 0.1876-0.0000 ( 3368 PWs) bands (ev): -14.4921 -14.4918 -13.3907 -13.3892 -13.0511 -13.0478 -12.5334 -12.5293 -12.4947 -12.4877 -12.2069 -12.2024 -3.0141 -3.0128 -2.4172 -2.4162 -0.5443 -0.5403 -0.4820 -0.4787 -0.4459 -0.4435 0.6126 0.6152 1.3256 1.3354 1.7604 1.7712 2.0318 2.0348 2.6488 2.6553 2.8682 2.8772 3.1649 3.1714 3.4695 3.4717 3.7896 3.8026 3.8808 3.8834 4.3115 4.3219 4.7480 4.7532 4.8690 4.8735 12.5967 12.5982 14.0825 14.0877 14.2265 14.2297 14.5868 14.5941 14.8090 14.8091 k = 0.3375 0.1949-0.0000 ( 3372 PWs) bands (ev): -14.4628 -14.4626 -13.4200 -13.4186 -13.0513 -13.0482 -12.5331 -12.5293 -12.4900 -12.4830 -12.2198 -12.2152 -3.0273 -3.0261 -2.4045 -2.4034 -0.5466 -0.5429 -0.4819 -0.4791 -0.4450 -0.4426 0.6557 0.6581 1.3136 1.3233 1.7448 1.7557 2.0356 2.0388 2.6056 2.6119 2.8779 2.8866 3.1572 3.1633 3.4764 3.4786 3.7976 3.8106 3.8984 3.9003 4.3332 4.3432 4.7421 4.7473 4.8730 4.8773 12.6826 12.6842 14.0543 14.0596 14.2191 14.2222 14.5798 14.5871 14.8056 14.8063 k = 0.3500 0.2021-0.0000 ( 3368 PWs) bands (ev): -14.4331 -14.4329 -13.4500 -13.4486 -13.0515 -13.0486 -12.5328 -12.5293 -12.4847 -12.4778 -12.2328 -12.2280 -3.0398 -3.0386 -2.3924 -2.3914 -0.5495 -0.5462 -0.4814 -0.4791 -0.4429 -0.4406 0.6981 0.7003 1.3028 1.3122 1.7293 1.7404 2.0346 2.0382 2.5690 2.5751 2.8867 2.8952 3.1479 3.1535 3.4826 3.4848 3.8028 3.8151 3.9183 3.9200 4.3551 4.3647 4.7355 4.7407 4.8767 4.8809 12.7670 12.7688 14.0237 14.0290 14.2019 14.2051 14.5838 14.5913 14.8031 14.8047 k = 0.3625 0.2093-0.0000 ( 3370 PWs) bands (ev): -14.4032 -14.4029 -13.4805 -13.4791 -13.0517 -13.0490 -12.5323 -12.5291 -12.4788 -12.4720 -12.2457 -12.2408 -3.0515 -3.0504 -2.3812 -2.3803 -0.5526 -0.5497 -0.4801 -0.4783 -0.4405 -0.4383 0.7394 0.7415 1.2931 1.3022 1.7143 1.7253 2.0285 2.0324 2.5400 2.5460 2.8948 2.9029 3.1373 3.1425 3.4880 3.4904 3.8066 3.8178 3.9391 3.9405 4.3770 4.3863 4.7281 4.7334 4.8801 4.8841 12.8496 12.8516 13.9916 13.9969 14.1775 14.1810 14.5959 14.6038 14.8008 14.8035 k = 0.3750 0.2165-0.0000 ( 3374 PWs) bands (ev): -14.3731 -14.3728 -13.5112 -13.5099 -13.0520 -13.0494 -12.5317 -12.5288 -12.4724 -12.4656 -12.2586 -12.2536 -3.0623 -3.0613 -2.3708 -2.3700 -0.5555 -0.5530 -0.4781 -0.4767 -0.4384 -0.4362 0.7794 0.7813 1.2843 1.2932 1.6996 1.7106 2.0171 2.0213 2.5188 2.5246 2.9019 2.9096 3.1256 3.1303 3.4927 3.4952 3.8097 3.8197 3.9596 3.9608 4.3989 4.4079 4.7200 4.7254 4.8832 4.8870 12.9300 12.9321 13.9591 13.9642 14.1491 14.1528 14.6127 14.6213 14.7985 14.8027 k = 0.3875 0.2237-0.0000 ( 3378 PWs) bands (ev): -14.3431 -14.3428 -13.5419 -13.5407 -13.0522 -13.0499 -12.5312 -12.5285 -12.4654 -12.4587 -12.2715 -12.2663 -3.0722 -3.0713 -2.3614 -2.3606 -0.5581 -0.5558 -0.4755 -0.4745 -0.4367 -0.4345 0.8178 0.8195 1.2765 1.2850 1.6856 1.6963 2.0013 2.0057 2.5052 2.5107 2.9082 2.9154 3.1132 3.1173 3.4968 3.4993 3.8127 3.8215 3.9792 3.9802 4.4207 4.4293 4.7111 4.7166 4.8860 4.8895 13.0078 13.0100 13.9265 13.9313 14.1191 14.1229 14.6309 14.6403 14.7966 14.8024 k = 0.4000 0.2309-0.0000 ( 3382 PWs) bands (ev): -14.3134 -14.3131 -13.5724 -13.5712 -13.0524 -13.0503 -12.5305 -12.5282 -12.4579 -12.4512 -12.2842 -12.2790 -3.0811 -3.0803 -2.3529 -2.3522 -0.5601 -0.5581 -0.4725 -0.4718 -0.4354 -0.4333 0.8541 0.8556 1.2694 1.2774 1.6722 1.6825 1.9823 1.9867 2.4980 2.5032 2.9135 2.9203 3.1003 3.1040 3.5002 3.5027 3.8155 3.8232 3.9975 3.9983 4.4421 4.4504 4.7015 4.7070 4.8885 4.8917 13.0825 13.0849 13.8942 13.8988 14.0893 14.0931 14.6477 14.6580 14.7964 14.8038 k = 0.4125 0.2382-0.0000 ( 3382 PWs) bands (ev): -14.2845 -14.2841 -13.6021 -13.6011 -13.0526 -13.0507 -12.5299 -12.5279 -12.4499 -12.4433 -12.2969 -12.2915 -3.0891 -3.0884 -2.3454 -2.3447 -0.5615 -0.5598 -0.4692 -0.4688 -0.4347 -0.4327 0.8882 0.8894 1.2629 1.2704 1.6596 1.6693 1.9616 1.9660 2.4960 2.5007 2.9180 2.9242 3.0874 3.0906 3.5031 3.5055 3.8183 3.8248 4.0141 4.0148 4.4633 4.4713 4.6911 4.6966 4.8907 4.8936 13.1537 13.1562 13.8625 13.8666 14.0611 14.0648 14.6606 14.6714 14.7993 14.8079 k = 0.4250 0.2454-0.0000 ( 3382 PWs) bands (ev): -14.2566 -14.2563 -13.6307 -13.6297 -13.0528 -13.0512 -12.5293 -12.5276 -12.4414 -12.4348 -12.3094 -12.3040 -3.0961 -3.0955 -2.3388 -2.3383 -0.5624 -0.5610 -0.4657 -0.4655 -0.4345 -0.4326 0.9195 0.9206 1.2569 1.2637 1.6481 1.6570 1.9408 1.9450 2.4975 2.5017 2.9218 2.9273 3.0749 3.0776 3.5055 3.5078 3.8210 3.8265 4.0289 4.0294 4.4839 4.4916 4.6799 4.6855 4.8927 4.8951 13.2208 13.2234 13.8314 13.8351 14.0354 14.0388 14.6683 14.6787 14.8067 14.8155 k = 0.4375 0.2526-0.0000 ( 3382 PWs) bands (ev): -14.2305 -14.2302 -13.6575 -13.6567 -13.0529 -13.0516 -12.5288 -12.5273 -12.4324 -12.4260 -12.3218 -12.3162 -3.1021 -3.1015 -2.3333 -2.3328 -0.5629 -0.5618 -0.4623 -0.4620 -0.4348 -0.4330 0.9478 0.9486 1.2512 1.2573 1.6379 1.6458 1.9214 1.9252 2.5013 2.5049 2.9248 2.9296 3.0633 3.0655 3.5074 3.5095 3.8235 3.8280 4.0416 4.0421 4.5040 4.5115 4.6679 4.6736 4.8943 4.8964 13.2834 13.2860 13.8010 13.8041 14.0128 14.0158 14.6708 14.6800 14.8180 14.8260 k = 0.4500 0.2598-0.0000 ( 3392 PWs) bands (ev): -14.2068 -14.2065 -13.6818 -13.6810 -13.0530 -13.0519 -12.5283 -12.5271 -12.4230 -12.4166 -12.3340 -12.3283 -3.1070 -3.1065 -2.3288 -2.3284 -0.5631 -0.5622 -0.4589 -0.4585 -0.4356 -0.4339 0.9725 0.9732 1.2459 1.2511 1.6291 1.6358 1.9044 1.9077 2.5061 2.5090 2.9273 2.9313 3.0529 3.0547 3.5090 3.5107 3.8258 3.8293 4.0523 4.0526 4.5236 4.5308 4.6551 4.6609 4.8956 4.8974 13.3405 13.3430 13.7715 13.7740 13.9938 13.9964 14.6698 14.6772 14.8311 14.8377 k = 0.4625 0.2670-0.0000 ( 3400 PWs) bands (ev): -14.1865 -14.1863 -13.7025 -13.7019 -13.0531 -13.0522 -12.5279 -12.5270 -12.4132 -12.4070 -12.3459 -12.3402 -3.1108 -3.1104 -2.3253 -2.3250 -0.5631 -0.5624 -0.4557 -0.4551 -0.4367 -0.4352 0.9930 0.9935 1.2411 1.2452 1.6222 1.6274 1.8906 1.8933 2.5109 2.5132 2.9292 2.9323 3.0443 3.0457 3.5102 3.5116 3.8277 3.8303 4.0607 4.0609 4.5425 4.5495 4.6415 4.6474 4.8967 4.8980 13.3911 13.3933 13.7434 13.7454 13.9789 13.9809 14.6671 14.6725 14.8437 14.8487 k = 0.4750 0.2742-0.0000 ( 3396 PWs) bands (ev): -14.1708 -14.1706 -13.7185 -13.7181 -13.0531 -13.0525 -12.5275 -12.5269 -12.4031 -12.3970 -12.3575 -12.3517 -3.1135 -3.1133 -2.3228 -2.3226 -0.5630 -0.5626 -0.4527 -0.4521 -0.4380 -0.4368 1.0086 1.0089 1.2373 1.2402 1.6174 1.6209 1.8806 1.8825 2.5151 2.5166 2.9307 2.9328 3.0379 3.0388 3.5111 3.5121 3.8293 3.8310 4.0668 4.0669 4.5606 4.5674 4.6272 4.6332 4.8976 4.8985 13.4329 13.4347 13.7182 13.7197 13.9682 13.9695 14.6642 14.6678 14.8541 14.8575 k = 0.4875 0.2815-0.0000 ( 3404 PWs) bands (ev): -14.1607 -14.1606 -13.7287 -13.7285 -13.0530 -13.0527 -12.5272 -12.5269 -12.3929 -12.3873 -12.3682 -12.3628 -3.1151 -3.1150 -2.3212 -2.3211 -0.5629 -0.5627 -0.4504 -0.4499 -0.4392 -0.4384 1.0184 1.0186 1.2350 1.2365 1.6148 1.6166 1.8747 1.8756 2.5180 2.5187 2.9318 2.9329 3.0340 3.0344 3.5118 3.5123 3.8304 3.8312 4.0704 4.0705 4.5779 4.5842 4.6125 4.6184 4.8982 4.8986 13.4622 13.4633 13.6996 13.7004 13.9618 13.9625 14.6623 14.6641 14.8612 14.8628 k = 0.5000 0.2887-0.0000 ( 3406 PWs) bands (ev): -14.1572 -14.1572 -13.7322 -13.7322 -13.0529 -13.0529 -12.5270 -12.5270 -12.3840 -12.3840 -12.3719 -12.3719 -3.1156 -3.1156 -2.3207 -2.3207 -0.5628 -0.5628 -0.4492 -0.4492 -0.4394 -0.4394 1.0218 1.0218 1.2346 1.2346 1.6145 1.6145 1.8730 1.8730 2.5192 2.5192 2.9325 2.9325 3.0328 3.0328 3.5122 3.5122 3.8310 3.8310 4.0717 4.0717 4.5925 4.5925 4.6048 4.6048 4.8985 4.8985 13.4735 13.4735 13.6926 13.6926 13.9599 13.9599 14.6622 14.6622 14.8641 14.8641 k = 0.5000 0.2887-0.0000 ( 3406 PWs) bands (ev): -14.1572 -14.1572 -13.7322 -13.7322 -13.0529 -13.0529 -12.5270 -12.5270 -12.3840 -12.3840 -12.3719 -12.3719 -3.1156 -3.1156 -2.3207 -2.3207 -0.5628 -0.5628 -0.4492 -0.4492 -0.4394 -0.4394 1.0218 1.0218 1.2346 1.2346 1.6145 1.6145 1.8730 1.8730 2.5192 2.5192 2.9325 2.9325 3.0328 3.0328 3.5122 3.5122 3.8310 3.8310 4.0717 4.0717 4.5925 4.5925 4.6048 4.6048 4.8985 4.8985 13.4735 13.4735 13.6926 13.6926 13.9599 13.9599 14.6622 14.6622 14.8641 14.8641 k = 0.4931 0.3007-0.0000 ( 3400 PWs) bands (ev): -14.1566 -14.1566 -13.7321 -13.7320 -13.0539 -13.0538 -12.5269 -12.5268 -12.3841 -12.3840 -12.3719 -12.3718 -3.1160 -3.1159 -2.3193 -2.3191 -0.5796 -0.5791 -0.4395 -0.4393 -0.4346 -0.4337 1.0222 1.0223 1.2358 1.2362 1.6143 1.6150 1.8720 1.8725 2.5183 2.5189 2.9320 2.9321 3.0323 3.0328 3.5115 3.5116 3.8319 3.8321 4.0719 4.0719 4.5926 4.5927 4.6049 4.6051 4.8984 4.8986 13.4727 13.4735 13.6923 13.6925 13.9612 13.9620 14.6624 14.6626 14.8632 14.8635 k = 0.4861 0.3127-0.0000 ( 3394 PWs) bands (ev): -14.1550 -14.1549 -13.7320 -13.7317 -13.0568 -13.0564 -12.5264 -12.5262 -12.3844 -12.3841 -12.3717 -12.3716 -3.1171 -3.1168 -2.3148 -2.3145 -0.6160 -0.6153 -0.4388 -0.4387 -0.4034 -0.4023 1.0234 1.0237 1.2396 1.2405 1.6146 1.6159 1.8695 1.8705 2.5162 2.5175 2.9304 2.9306 3.0313 3.0322 3.5097 3.5098 3.8348 3.8351 4.0723 4.0723 4.5931 4.5932 4.6057 4.6061 4.8982 4.8986 13.4711 13.4727 13.6916 13.6919 13.9661 13.9676 14.6633 14.6636 14.8608 14.8615 k = 0.4792 0.3248-0.0000 ( 3394 PWs) bands (ev): -14.1523 -14.1521 -13.7317 -13.7313 -13.0614 -13.0610 -12.5256 -12.5252 -12.3849 -12.3844 -12.3714 -12.3713 -3.1188 -3.1184 -2.3074 -2.3070 -0.6596 -0.6589 -0.4379 -0.4378 -0.3682 -0.3670 1.0255 1.0260 1.2461 1.2475 1.6152 1.6172 1.8654 1.8669 2.5131 2.5150 2.9277 2.9281 3.0297 3.0309 3.5067 3.5068 3.8396 3.8401 4.0731 4.0731 4.5939 4.5941 4.6070 4.6075 4.8978 4.8985 13.4689 13.4713 13.6904 13.6908 13.9743 13.9765 14.6648 14.6652 14.8571 14.8580 k = 0.4722 0.3368-0.0000 ( 3396 PWs) bands (ev): -14.1485 -14.1482 -13.7313 -13.7308 -13.0678 -13.0672 -12.5244 -12.5238 -12.3855 -12.3849 -12.3711 -12.3709 -3.1211 -3.1207 -2.2971 -2.2965 -0.7063 -0.7056 -0.4366 -0.4365 -0.3333 -0.3321 1.0287 1.0293 1.2551 1.2569 1.6161 1.6188 1.8598 1.8617 2.5092 2.5116 2.9240 2.9244 3.0273 3.0290 3.5026 3.5028 3.8462 3.8469 4.0742 4.0742 4.5950 4.5953 4.6088 4.6095 4.8974 4.8982 13.4662 13.4691 13.6888 13.6893 13.9857 13.9886 14.6669 14.6675 14.8522 14.8534 k = 0.4653 0.3488-0.0000 ( 3398 PWs) bands (ev): -14.1436 -14.1433 -13.7308 -13.7302 -13.0759 -13.0751 -12.5228 -12.5221 -12.3862 -12.3855 -12.3706 -12.3704 -3.1240 -3.1235 -2.2839 -2.2832 -0.7547 -0.7541 -0.4348 -0.4346 -0.3002 -0.2989 1.0331 1.0338 1.2665 1.2687 1.6173 1.6206 1.8528 1.8551 2.5047 2.5076 2.9191 2.9196 3.0242 3.0262 3.4977 3.4978 3.8546 3.8553 4.0755 4.0755 4.5965 4.5968 4.6112 4.6120 4.8969 4.8979 13.4629 13.4665 13.6866 13.6873 14.0002 14.0035 14.6697 14.6704 14.8465 14.8480 k = 0.4583 0.3608-0.0000 ( 3394 PWs) bands (ev): -14.1376 -14.1372 -13.7304 -13.7296 -13.0854 -13.0845 -12.5208 -12.5201 -12.3871 -12.3862 -12.3702 -12.3699 -3.1274 -3.1268 -2.2680 -2.2672 -0.8042 -0.8036 -0.4325 -0.4323 -0.2696 -0.2682 1.0389 1.0397 1.2800 1.2827 1.6186 1.6225 1.8444 1.8471 2.5001 2.5034 2.9130 2.9136 3.0202 3.0225 3.4919 3.4920 3.8646 3.8654 4.0770 4.0771 4.5982 4.5987 4.6140 4.6150 4.8962 4.8974 13.4594 13.4634 13.6840 13.6847 14.0174 14.0212 14.6732 14.6740 14.8403 14.8420 k = 0.4514 0.3729-0.0000 ( 3394 PWs) bands (ev): -14.1305 -14.1301 -13.7300 -13.7291 -13.0964 -13.0954 -12.5185 -12.5176 -12.3882 -12.3872 -12.3697 -12.3695 -3.1312 -3.1305 -2.2495 -2.2486 -0.8543 -0.8538 -0.4295 -0.4293 -0.2421 -0.2407 1.0462 1.0471 1.2955 1.2987 1.6201 1.6245 1.8346 1.8376 2.4957 2.4992 2.9056 2.9063 3.0153 3.0177 3.4856 3.4856 3.8760 3.8769 4.0786 4.0788 4.6001 4.6008 4.6173 4.6184 4.8954 4.8968 13.4556 13.4600 13.6808 13.6816 14.0370 14.0411 14.6774 14.6784 14.8339 14.8358 k = 0.4444 0.3849-0.0000 ( 3406 PWs) bands (ev): -14.1224 -14.1219 -13.7297 -13.7287 -13.1086 -13.1074 -12.5159 -12.5149 -12.3894 -12.3883 -12.3693 -12.3690 -3.1353 -3.1346 -2.2284 -2.2274 -0.9049 -0.9044 -0.4259 -0.4257 -0.2179 -0.2165 1.0552 1.0561 1.3126 1.3163 1.6216 1.6265 1.8235 1.8268 2.4917 2.4955 2.8970 2.8977 3.0092 3.0118 3.4787 3.4788 3.8886 3.8896 4.0804 4.0806 4.6024 4.6032 4.6210 4.6222 4.8945 4.8960 13.4519 13.4565 13.6769 13.6779 14.0587 14.0630 14.6823 14.6834 14.8278 14.8300 k = 0.4375 0.3969-0.0000 ( 3402 PWs) bands (ev): -14.1132 -14.1127 -13.7296 -13.7285 -13.1218 -13.1206 -12.5129 -12.5118 -12.3907 -12.3895 -12.3691 -12.3687 -3.1397 -3.1389 -2.2050 -2.2040 -0.9556 -0.9552 -0.4215 -0.4213 -0.1973 -0.1958 1.0659 1.0669 1.3312 1.3353 1.6230 1.6285 1.8113 1.8148 2.4887 2.4926 2.8870 2.8877 3.0020 3.0048 3.4716 3.4718 3.9023 3.9034 4.0823 4.0826 4.6048 4.6058 4.6250 4.6264 4.8934 4.8951 13.4483 13.4531 13.6725 13.6736 14.0820 14.0863 14.6880 14.6893 14.8226 14.8249 k = 0.4306 0.4090-0.0000 ( 3398 PWs) bands (ev): -14.1030 -14.1024 -13.7299 -13.7287 -13.1359 -13.1346 -12.5097 -12.5084 -12.3922 -12.3909 -12.3689 -12.3686 -3.1443 -3.1435 -2.1794 -2.1782 -1.0063 -1.0060 -0.4162 -0.4160 -0.1804 -0.1789 1.0784 1.0794 1.3508 1.3553 1.6243 1.6302 1.7980 1.8017 2.4870 2.4909 2.8756 2.8763 2.9935 2.9964 3.4645 3.4647 3.9168 3.9180 4.0842 4.0845 4.6075 4.6087 4.6293 4.6308 4.8922 4.8940 13.4449 13.4499 13.6674 13.6687 14.1063 14.1106 14.6945 14.6959 14.8187 14.8213 k = 0.4236 0.4210-0.0000 ( 3394 PWs) bands (ev): -14.0917 -14.0911 -13.7306 -13.7293 -13.1506 -13.1492 -12.5061 -12.5047 -12.3938 -12.3923 -12.3689 -12.3686 -3.1490 -3.1482 -2.1516 -2.1505 -1.0569 -1.0566 -0.4101 -0.4099 -0.1673 -0.1658 1.0925 1.0936 1.3711 1.3762 1.6254 1.6317 1.7838 1.7876 2.4868 2.4906 2.8629 2.8636 2.9839 2.9869 3.4574 3.4577 3.9319 3.9331 4.0860 4.0865 4.6104 4.6118 4.6338 4.6354 4.8908 4.8927 13.4421 13.4470 13.6617 13.6630 14.1311 14.1353 14.7018 14.7033 14.8167 14.8194 k = 0.4167 0.4330-0.0000 ( 3394 PWs) bands (ev): -14.0795 -14.0788 -13.7320 -13.7306 -13.1656 -13.1642 -12.5022 -12.5007 -12.3955 -12.3939 -12.3692 -12.3689 -3.1537 -3.1529 -2.1219 -2.1207 -1.1072 -1.1070 -0.4030 -0.4028 -0.1579 -0.1564 1.1082 1.1092 1.3919 1.3974 1.6262 1.6329 1.7689 1.7726 2.4886 2.4921 2.8489 2.8496 2.9731 2.9760 3.4505 3.4510 3.9474 3.9486 4.0878 4.0883 4.6135 4.6150 4.6384 4.6401 4.8892 4.8912 13.4398 13.4447 13.6552 13.6567 14.1557 14.1598 14.7098 14.7114 14.8172 14.8201 k = 0.4097 0.4450-0.0000 ( 3390 PWs) bands (ev): -14.0663 -14.0655 -13.7341 -13.7327 -13.1808 -13.1794 -12.4980 -12.4964 -12.3972 -12.3956 -12.3697 -12.3694 -3.1583 -3.1575 -2.0904 -2.0892 -1.1572 -1.1571 -0.3950 -0.3948 -0.1520 -0.1505 1.1252 1.1262 1.4128 1.4187 1.6267 1.6337 1.7533 1.7570 2.4924 2.4957 2.8337 2.8343 2.9611 2.9640 3.4441 3.4446 3.9629 3.9642 4.0895 4.0900 4.6167 4.6185 4.6431 4.6449 4.8875 4.8895 13.4383 13.4432 13.6480 13.6496 14.1796 14.1833 14.7186 14.7203 14.8207 14.8239 k = 0.4028 0.4571-0.0000 ( 3388 PWs) bands (ev): -14.0521 -14.0513 -13.7373 -13.7357 -13.1958 -13.1944 -12.4936 -12.4919 -12.3991 -12.3974 -12.3706 -12.3703 -3.1628 -3.1621 -2.0572 -2.0560 -1.2068 -1.2067 -0.3859 -0.3857 -0.1495 -0.1481 1.1431 1.1441 1.4335 1.4399 1.6268 1.6342 1.7374 1.7409 2.4986 2.5016 2.8174 2.8181 2.9480 2.9509 3.4381 3.4387 3.9784 3.9797 4.0910 4.0916 4.6201 4.6220 4.6476 4.6496 4.8857 4.8877 13.4377 13.4425 13.6400 13.6418 14.2019 14.2054 14.7281 14.7299 14.8279 14.8312 k = 0.3958 0.4691-0.0000 ( 3384 PWs) bands (ev): -14.0369 -14.0361 -13.7417 -13.7400 -13.2104 -13.2090 -12.4890 -12.4872 -12.4009 -12.3991 -12.3717 -12.3715 -3.1672 -3.1665 -2.0225 -2.0214 -1.2558 -1.2558 -0.3757 -0.3756 -0.1502 -0.1488 1.1617 1.1626 1.4537 1.4605 1.6265 1.6342 1.7213 1.7246 2.5072 2.5098 2.8002 2.8009 2.9339 2.9367 3.4327 3.4334 3.9936 3.9948 4.0923 4.0929 4.6237 4.6257 4.6519 4.6541 4.8837 4.8858 13.4382 13.4429 13.6313 13.6332 14.2222 14.2253 14.7383 14.7401 14.8391 14.8426 k = 0.3889 0.4811-0.0000 ( 3388 PWs) bands (ev): -14.0209 -14.0200 -13.7474 -13.7458 -13.2242 -13.2228 -12.4843 -12.4824 -12.4027 -12.4009 -12.3732 -12.3730 -3.1713 -3.1706 -1.9865 -1.9854 -1.3044 -1.3043 -0.3646 -0.3645 -0.1538 -0.1524 1.1803 1.1812 1.4733 1.4804 1.6259 1.6338 1.7053 1.7083 2.5184 2.5206 2.7824 2.7832 2.9188 2.9216 3.4279 3.4286 4.0082 4.0094 4.0933 4.0939 4.6273 4.6295 4.6559 4.6584 4.8818 4.8837 13.4400 13.4445 13.6218 13.6238 14.2399 14.2426 14.7490 14.7509 14.8546 14.8582 k = 0.3819 0.4932-0.0000 ( 3390 PWs) bands (ev): -14.0039 -14.0030 -13.7548 -13.7531 -13.2369 -13.2356 -12.4795 -12.4776 -12.4044 -12.4025 -12.3750 -12.3749 -3.1751 -3.1745 -1.9492 -1.9482 -1.3523 -1.3522 -0.3525 -0.3524 -0.1599 -0.1586 1.1986 1.1994 1.4920 1.4994 1.6248 1.6329 1.6895 1.6922 2.5321 2.5338 2.7642 2.7651 2.9031 2.9057 3.4237 3.4244 4.0221 4.0233 4.0940 4.0946 4.6311 4.6334 4.6595 4.6621 4.8798 4.8816 13.4432 13.4474 13.6115 13.6136 14.2548 14.2571 14.7602 14.7620 14.8744 14.8781 k = 0.3750 0.5052-0.0000 ( 3376 PWs) bands (ev): -13.9861 -13.9851 -13.7640 -13.7624 -13.2484 -13.2472 -12.4747 -12.4727 -12.4058 -12.4040 -12.3772 -12.3772 -3.1785 -3.1780 -1.9109 -1.9099 -1.3995 -1.3993 -0.3394 -0.3394 -0.1682 -0.1670 1.2159 1.2167 1.5098 1.5174 1.6232 1.6316 1.6742 1.6765 2.5482 2.5494 2.7461 2.7470 2.8867 2.8892 3.4202 3.4209 4.0350 4.0362 4.0942 4.0949 4.6349 4.6374 4.6624 4.6654 4.8779 4.8796 13.4479 13.4519 13.6004 13.6026 14.2669 14.2688 14.7717 14.7735 14.8984 14.9021 k = 0.3681 0.5172-0.0000 ( 3380 PWs) bands (ev): -13.9675 -13.9664 -13.7752 -13.7736 -13.2583 -13.2572 -12.4700 -12.4682 -12.4069 -12.4051 -12.3798 -12.3797 -3.1815 -3.1811 -1.8717 -1.8708 -1.4460 -1.4458 -0.3256 -0.3255 -0.1785 -0.1774 1.2319 1.2325 1.5266 1.5342 1.6211 1.6297 1.6596 1.6614 2.5664 2.5672 2.7283 2.7293 2.8701 2.8724 3.4172 3.4179 4.0469 4.0480 4.0941 4.0947 4.6388 4.6414 4.6645 4.6679 4.8761 4.8776 13.4542 13.4580 13.5885 13.5908 14.2761 14.2777 14.7832 14.7849 14.9261 14.9297 k = 0.3611 0.5292-0.0000 ( 3384 PWs) bands (ev): -13.9480 -13.9469 -13.7885 -13.7869 -13.2664 -13.2656 -12.4657 -12.4640 -12.4073 -12.4057 -12.3828 -12.3826 -3.1841 -3.1837 -1.8317 -1.8308 -1.4917 -1.4914 -0.3111 -0.3109 -0.1904 -0.1894 1.2459 1.2464 1.5423 1.5499 1.6184 1.6272 1.6461 1.6474 2.5863 2.5866 2.7113 2.7124 2.8535 2.8555 3.4149 3.4155 4.0575 4.0585 4.0934 4.0940 4.6428 4.6453 4.6658 4.6696 4.8745 4.8758 13.4623 13.4659 13.5757 13.5781 14.2828 14.2840 14.7944 14.7960 14.9569 14.9604 k = 0.3542 0.5413-0.0000 ( 3386 PWs) bands (ev): -13.9278 -13.9267 -13.8039 -13.8024 -13.2728 -13.2721 -12.4620 -12.4605 -12.4070 -12.4056 -12.3861 -12.3858 -3.1861 -3.1859 -1.7910 -1.7902 -1.5367 -1.5363 -0.2959 -0.2957 -0.2036 -0.2027 1.2575 1.2579 1.5572 1.5646 1.6148 1.6239 1.6340 1.6347 2.6070 2.6073 2.6953 2.6967 2.8376 2.8393 3.4132 3.4137 4.0667 4.0676 4.0922 4.0928 4.6468 4.6493 4.6660 4.6703 4.8732 4.8742 13.4724 13.4757 13.5620 13.5645 14.2874 14.2883 14.8049 14.8064 14.9900 14.9932 k = 0.3472 0.5533-0.0000 ( 3388 PWs) bands (ev): -13.9068 -13.9057 -13.8215 -13.8201 -13.2772 -13.2767 -12.4590 -12.4580 -12.4056 -12.4046 -12.3898 -12.3894 -3.1876 -3.1875 -1.7499 -1.7492 -1.5808 -1.5803 -0.2803 -0.2800 -0.2179 -0.2171 1.2662 1.2664 1.5712 1.5781 1.6100 1.6191 1.6240 1.6244 2.6272 2.6281 2.6810 2.6825 2.8235 2.8248 3.4120 3.4124 4.0744 4.0752 4.0905 4.0910 4.6508 4.6531 4.6650 4.6700 4.8723 4.8730 13.4845 13.4876 13.5474 13.5499 14.2902 14.2908 14.8142 14.8153 15.0246 15.0276 k = 0.3403 0.5653-0.0000 ( 3384 PWs) bands (ev): -13.8852 -13.8840 -13.8411 -13.8399 -13.2798 -13.2795 -12.4571 -12.4566 -12.4030 -12.4025 -12.3936 -12.3930 -3.1885 -3.1884 -1.7083 -1.7077 -1.6240 -1.6235 -0.2645 -0.2641 -0.2330 -0.2323 1.2716 1.2718 1.5845 1.5899 1.6034 1.6127 1.6161 1.6184 2.6449 2.6468 2.6686 2.6702 2.8130 2.8137 3.4114 3.4116 4.0806 4.0812 4.0881 4.0885 4.6549 4.6565 4.6628 4.6689 4.8718 4.8721 13.4986 13.5014 13.5318 13.5343 14.2918 14.2920 14.8210 14.8217 15.0599 15.0625 k = 0.3333 0.5774-0.0000 ( 3390 PWs) bands (ev): -13.8641 -13.8617 -13.8616 -13.8616 -13.2805 -13.2805 -12.4563 -12.4563 -12.4006 -12.4006 -12.3963 -12.3955 -3.1888 -3.1888 -1.6679 -1.6668 -1.6649 -1.6649 -0.2490 -0.2490 -0.2481 -0.2470 1.2735 1.2735 1.5951 1.5951 1.5964 1.6118 1.6118 1.6139 2.6552 2.6598 2.6604 2.6604 2.8090 2.8090 3.4113 3.4113 4.0849 4.0850 4.0850 4.0858 4.6583 4.6583 4.6597 4.6680 4.8717 4.8717 13.5137 13.5163 13.5163 13.5188 14.2923 14.2923 14.8240 14.8240 15.0951 15.0970 k = 0.3333 0.5774-0.0000 ( 3390 PWs) bands (ev): -13.8641 -13.8617 -13.8616 -13.8616 -13.2805 -13.2805 -12.4563 -12.4563 -12.4006 -12.4006 -12.3963 -12.3955 -3.1888 -3.1888 -1.6679 -1.6668 -1.6649 -1.6649 -0.2490 -0.2490 -0.2481 -0.2470 1.2735 1.2735 1.5951 1.5951 1.5964 1.6118 1.6118 1.6139 2.6552 2.6598 2.6604 2.6604 2.8090 2.8090 3.4113 3.4113 4.0849 4.0850 4.0850 4.0858 4.6583 4.6583 4.6597 4.6680 4.8717 4.8717 13.5137 13.5163 13.5163 13.5188 14.2923 14.2923 14.8240 14.8240 15.0945 15.0972 k = 0.3262 0.5651-0.0000 ( 3382 PWs) bands (ev): -13.8869 -13.8857 -13.8394 -13.8382 -13.2798 -13.2795 -12.4571 -12.4565 -12.4038 -12.4033 -12.3930 -12.3921 -3.1885 -3.1884 -1.7088 -1.7082 -1.6235 -1.6230 -0.2649 -0.2645 -0.2325 -0.2318 1.2715 1.2716 1.5882 1.5914 1.5979 1.6071 1.6175 1.6232 2.6493 2.6523 2.6623 2.6648 2.8140 2.8146 3.4114 3.4116 4.0811 4.0815 4.0876 4.0879 4.6537 4.6564 4.6634 4.6695 4.8718 4.8721 13.4966 13.4992 13.5341 13.5364 14.2918 14.2921 14.8200 14.8208 15.0630 15.0662 k = 0.3191 0.5528-0.0000 ( 3375 PWs) bands (ev): -13.9125 -13.9115 -13.8154 -13.8141 -13.2774 -13.2769 -12.4587 -12.4577 -12.4087 -12.4079 -12.3872 -12.3859 -3.1875 -3.1873 -1.7503 -1.7496 -1.5804 -1.5801 -0.2814 -0.2811 -0.2169 -0.2161 1.2654 1.2656 1.5816 1.5867 1.5929 1.6006 1.6308 1.6365 2.6439 2.6471 2.6567 2.6597 2.8294 2.8304 3.4120 3.4124 4.0765 4.0768 4.0884 4.0884 4.6470 4.6510 4.6676 4.6729 4.8723 4.8730 13.4768 13.4794 13.5554 13.5575 14.2910 14.2916 14.8072 14.8090 15.0400 15.0441 k = 0.3121 0.5405-0.0000 ( 3371 PWs) bands (ev): -13.9397 -13.9388 -13.7908 -13.7895 -13.2736 -13.2728 -12.4609 -12.4596 -12.4140 -12.4130 -12.3804 -12.3787 -3.1857 -3.1854 -1.7908 -1.7901 -1.5374 -1.5372 -0.2979 -0.2978 -0.2019 -0.2010 1.2552 1.2554 1.5760 1.5830 1.5865 1.5935 1.6463 1.6515 2.6407 2.6443 2.6447 2.6477 2.8525 2.8536 3.4130 3.4137 4.0711 4.0715 4.0870 4.0872 4.6388 4.6435 4.6720 4.6768 4.8732 4.8743 13.4554 13.4579 13.5792 13.5810 14.2900 14.2909 14.7850 14.7875 15.0272 15.0320 k = 0.3050 0.5282-0.0000 ( 3371 PWs) bands (ev): -13.9683 -13.9674 -13.7658 -13.7645 -13.2685 -13.2675 -12.4636 -12.4620 -12.4195 -12.4184 -12.3728 -12.3708 -3.1832 -3.1828 -1.8304 -1.8296 -1.4945 -1.4943 -0.3143 -0.3142 -0.1879 -0.1868 1.2409 1.2410 1.5706 1.5802 1.5805 1.5860 1.6635 1.6680 2.6272 2.6304 2.6414 2.6452 2.8801 2.8812 3.4145 3.4154 4.0650 4.0653 4.0835 4.0840 4.6290 4.6343 4.6763 4.6811 4.8745 4.8758 13.4321 13.4346 13.6054 13.6069 14.2889 14.2901 14.7549 14.7578 15.0233 15.0286 k = 0.2979 0.5159-0.0000 ( 3371 PWs) bands (ev): -13.9979 -13.9971 -13.7403 -13.7390 -13.2623 -13.2610 -12.4667 -12.4647 -12.4253 -12.4240 -12.3646 -12.3624 -3.1799 -3.1794 -1.8690 -1.8682 -1.4517 -1.4516 -0.3304 -0.3303 -0.1750 -0.1738 1.2225 1.2225 1.5641 1.5755 1.5763 1.5813 1.6826 1.6865 2.6084 2.6114 2.6436 2.6478 2.9099 2.9111 3.4163 3.4175 4.0581 4.0584 4.0781 4.0788 4.6179 4.6236 4.6807 4.6854 4.8760 4.8776 13.4066 13.4090 13.6340 13.6352 14.2880 14.2895 14.7194 14.7226 15.0257 15.0312 k = 0.2908 0.5036-0.0000 ( 3371 PWs) bands (ev): -14.0284 -14.0278 -13.7145 -13.7131 -13.2551 -13.2536 -12.4699 -12.4678 -12.4313 -12.4298 -12.3559 -12.3534 -3.1758 -3.1752 -1.9067 -1.9059 -1.4092 -1.4091 -0.3462 -0.3459 -0.1636 -0.1622 1.2000 1.2001 1.5561 1.5672 1.5747 1.5810 1.7040 1.7073 2.5882 2.5912 2.6481 2.6528 2.9407 2.9419 3.4186 3.4200 4.0505 4.0509 4.0706 4.0716 4.6053 4.6114 4.6852 4.6898 4.8777 4.8796 13.3787 13.3811 13.6650 13.6659 14.2873 14.2891 14.6813 14.6845 15.0321 15.0377 k = 0.2837 0.4914-0.0000 ( 3367 PWs) bands (ev): -14.0597 -14.0591 -13.6883 -13.6869 -13.2470 -13.2453 -12.4734 -12.4710 -12.4373 -12.4357 -12.3468 -12.3441 -3.1708 -3.1702 -1.9435 -1.9426 -1.3669 -1.3669 -0.3614 -0.3611 -0.1537 -0.1523 1.1738 1.1741 1.5472 1.5581 1.5749 1.5825 1.7279 1.7306 2.5676 2.5704 2.6545 2.6596 2.9717 2.9729 3.4213 3.4229 4.0421 4.0426 4.0611 4.0624 4.5915 4.5979 4.6898 4.6943 4.8794 4.8815 13.3481 13.3503 13.6983 13.6989 14.2869 14.2890 14.6422 14.6455 15.0407 15.0463 k = 0.2766 0.4791-0.0000 ( 3363 PWs) bands (ev): -14.0915 -14.0910 -13.6619 -13.6605 -13.2384 -13.2364 -12.4769 -12.4743 -12.4435 -12.4416 -12.3373 -12.3345 -3.1651 -3.1643 -1.9793 -1.9784 -1.3250 -1.3249 -0.3761 -0.3756 -0.1456 -0.1440 1.1440 1.1445 1.5379 1.5489 1.5766 1.5852 1.7545 1.7567 2.5470 2.5497 2.6625 2.6679 3.0021 3.0035 3.4245 3.4262 4.0331 4.0337 4.0497 4.0513 4.5765 4.5832 4.6944 4.6989 4.8811 4.8834 13.3144 13.3165 13.7338 13.7342 14.2867 14.2891 14.6036 14.6070 15.0504 15.0560 k = 0.2695 0.4668-0.0000 ( 3361 PWs) bands (ev): -14.1237 -14.1233 -13.6353 -13.6339 -13.2291 -13.2270 -12.4805 -12.4778 -12.4497 -12.4477 -12.3276 -12.3246 -3.1585 -3.1577 -2.0142 -2.0133 -1.2834 -1.2832 -0.3900 -0.3894 -0.1394 -0.1377 1.1111 1.1118 1.5287 1.5397 1.5796 1.5890 1.7837 1.7854 2.5269 2.5295 2.6715 2.6774 3.0316 3.0332 3.4280 3.4299 4.0235 4.0243 4.0363 4.0383 4.5603 4.5673 4.6990 4.7035 4.8826 4.8851 13.2773 13.2793 13.7715 13.7716 14.2869 14.2895 14.5664 14.5698 15.0604 15.0659 k = 0.2624 0.4545-0.0000 ( 3367 PWs) bands (ev): -14.1563 -14.1559 -13.6086 -13.6072 -13.2195 -13.2171 -12.4840 -12.4812 -12.4559 -12.4537 -12.3175 -12.3144 -3.1511 -3.1502 -2.0482 -2.0473 -1.2422 -1.2419 -0.4033 -0.4026 -0.1352 -0.1334 1.0752 1.0761 1.5196 1.5308 1.5838 1.5937 1.8154 1.8169 2.5076 2.5101 2.6813 2.6876 3.0599 3.0616 3.4318 3.4340 4.0134 4.0143 4.0213 4.0235 4.5431 4.5503 4.7038 4.7082 4.8840 4.8866 13.2365 13.2383 13.8110 13.8111 14.2872 14.2901 14.5313 14.5346 15.0701 15.0755 k = 0.2553 0.4422-0.0000 ( 3367 PWs) bands (ev): -14.1889 -14.1886 -13.5818 -13.5804 -13.2096 -13.2070 -12.4876 -12.4846 -12.4620 -12.4596 -12.3072 -12.3041 -3.1429 -3.1419 -2.0813 -2.0804 -1.2014 -1.2011 -0.4159 -0.4150 -0.1329 -0.1311 1.0367 1.0379 1.5109 1.5223 1.5890 1.5994 1.8493 1.8505 2.4898 2.4922 2.6916 2.6982 3.0866 3.0885 3.4361 3.4383 4.0026 4.0029 4.0054 4.0071 4.5249 4.5324 4.7085 4.7130 4.8850 4.8878 13.1918 13.1934 13.8523 13.8526 14.2877 14.2909 14.4987 14.5021 15.0791 15.0844 k = 0.2482 0.4299-0.0000 ( 3363 PWs) bands (ev): -14.2217 -14.2213 -13.5550 -13.5536 -13.1994 -13.1966 -12.4911 -12.4880 -12.4681 -12.4655 -12.2967 -12.2935 -3.1339 -3.1328 -2.1135 -2.1125 -1.1610 -1.1606 -0.4277 -0.4267 -0.1327 -0.1309 0.9961 0.9975 1.5026 1.5142 1.5953 1.6060 1.8848 1.8859 2.4740 2.4764 2.7018 2.7088 3.1116 3.1137 3.4407 3.4430 3.9854 3.9883 3.9924 3.9938 4.5058 4.5136 4.7133 4.7178 4.8858 4.8887 13.1430 13.1445 13.8953 13.8958 14.2883 14.2917 14.4690 14.4724 15.0871 15.0922 k = 0.2411 0.4177-0.0000 ( 3367 PWs) bands (ev): -14.2543 -14.2540 -13.5283 -13.5270 -13.1892 -13.1862 -12.4946 -12.4913 -12.4740 -12.4712 -12.2860 -12.2827 -3.1241 -3.1230 -2.1448 -2.1438 -1.1211 -1.1206 -0.4387 -0.4376 -0.1345 -0.1326 0.9536 0.9552 1.4950 1.5067 1.6026 1.6135 1.9211 1.9221 2.4611 2.4634 2.7118 2.7191 3.1346 3.1368 3.4455 3.4478 3.9654 3.9688 3.9809 3.9829 4.4859 4.4940 4.7182 4.7226 4.8861 4.8891 13.0900 13.0914 13.9396 13.9403 14.2890 14.2926 14.4424 14.4457 15.0938 15.0986 k = 0.2340 0.4054-0.0000 ( 3371 PWs) bands (ev): -14.2868 -14.2866 -13.5018 -13.5005 -13.1790 -13.1758 -12.4979 -12.4945 -12.4797 -12.4768 -12.2752 -12.2717 -3.1136 -3.1123 -2.1752 -2.1742 -1.0816 -1.0811 -0.4489 -0.4477 -0.1381 -0.1362 0.9096 0.9114 1.4880 1.4999 1.6109 1.6219 1.9569 1.9578 2.4524 2.4545 2.7212 2.7288 3.1554 3.1579 3.4505 3.4527 3.9439 3.9478 3.9694 3.9719 4.4654 4.4737 4.7230 4.7274 4.8859 4.8890 13.0328 13.0341 13.9849 13.9857 14.2899 14.2936 14.4188 14.4220 15.0990 15.1035 k = 0.2270 0.3931-0.0000 ( 3379 PWs) bands (ev): -14.3190 -14.3188 -13.4756 -13.4742 -13.1688 -13.1655 -12.5011 -12.4976 -12.4852 -12.4821 -12.2641 -12.2606 -3.1022 -3.1009 -2.2047 -2.2037 -1.0426 -1.0420 -0.4584 -0.4570 -0.1435 -0.1416 0.8643 0.8664 1.4819 1.4938 1.6200 1.6311 1.9906 1.9915 2.4491 2.4512 2.7298 2.7377 3.1741 3.1768 3.4555 3.4576 3.9212 3.9254 3.9579 3.9610 4.4442 4.4528 4.7278 4.7321 4.8853 4.8885 12.9716 12.9727 14.0305 14.0313 14.2913 14.2948 14.3981 14.4012 15.1026 15.1068 k = 0.2199 0.3808-0.0000 ( 3387 PWs) bands (ev): -14.3509 -14.3507 -13.4496 -13.4483 -13.1588 -13.1553 -12.5041 -12.5005 -12.4904 -12.4871 -12.2529 -12.2494 -3.0902 -3.0888 -2.2333 -2.2324 -1.0042 -1.0035 -0.4672 -0.4657 -0.1506 -0.1486 0.8182 0.8205 1.4765 1.4886 1.6301 1.6412 2.0202 2.0210 2.4532 2.4552 2.7376 2.7457 3.1905 3.1934 3.4604 3.4623 3.8973 3.9019 3.9465 3.9502 4.4226 4.4314 4.7325 4.7368 4.8842 4.8874 12.9065 12.9075 14.0753 14.0759 14.2940 14.2972 14.3799 14.3829 15.1048 15.1085 k = 0.2128 0.3685-0.0000 ( 3387 PWs) bands (ev): -14.3824 -14.3823 -13.4241 -13.4228 -13.1491 -13.1454 -12.5069 -12.5033 -12.4952 -12.4918 -12.2416 -12.2380 -3.0775 -3.0760 -2.2611 -2.2601 -0.9663 -0.9656 -0.4753 -0.4737 -0.1590 -0.1571 0.7715 0.7740 1.4722 1.4843 1.6410 1.6520 2.0438 2.0446 2.4664 2.4682 2.7442 2.7525 3.2046 3.2077 3.4650 3.4666 3.8725 3.8775 3.9353 3.9397 4.4006 4.4097 4.7371 4.7414 4.8826 4.8859 12.8379 12.8387 14.1171 14.1172 14.2999 14.3023 14.3639 14.3667 15.1057 15.1089 k = 0.2057 0.3562-0.0000 ( 3387 PWs) bands (ev): -14.4134 -14.4133 -13.3990 -13.3978 -13.1396 -13.1358 -12.5095 -12.5059 -12.4997 -12.4961 -12.2302 -12.2265 -3.0641 -3.0626 -2.2880 -2.2871 -0.9291 -0.9283 -0.4828 -0.4810 -0.1688 -0.1669 0.7245 0.7273 1.4688 1.4811 1.6527 1.6636 2.0600 2.0608 2.4897 2.4912 2.7497 2.7581 3.2164 3.2198 3.4691 3.4703 3.8469 3.8522 3.9244 3.9296 4.3783 4.3878 4.7415 4.7458 4.8805 4.8838 12.7659 12.7666 14.1509 14.1521 14.3129 14.3138 14.3496 14.3521 15.1057 15.1083 k = 0.1986 0.3440-0.0000 ( 3387 PWs) bands (ev): -14.4439 -14.4438 -13.3745 -13.3733 -13.1305 -13.1266 -12.5119 -12.5083 -12.5036 -12.5000 -12.2186 -12.2150 -3.0501 -3.0485 -2.3141 -2.3131 -0.8927 -0.8918 -0.4897 -0.4878 -0.1795 -0.1777 0.6775 0.6804 1.4665 1.4788 1.6651 1.6758 2.0687 2.0694 2.5230 2.5242 2.7539 2.7625 3.2260 3.2296 3.4723 3.4732 3.8206 3.8263 3.9140 3.9201 4.3560 4.3659 4.7458 4.7500 4.8779 4.8812 12.6910 12.6916 14.1723 14.1751 14.3341 14.3351 14.3385 14.3409 15.1053 15.1072 k = 0.1915 0.3317-0.0000 ( 3387 PWs) bands (ev): -14.4737 -14.4736 -13.3506 -13.3495 -13.1218 -13.1178 -12.5140 -12.5105 -12.5070 -12.5035 -12.2070 -12.2033 -3.0355 -3.0339 -2.3393 -2.3384 -0.8570 -0.8561 -0.4962 -0.4941 -0.1911 -0.1893 0.6307 0.6338 1.4654 1.4777 1.6780 1.6885 2.0707 2.0713 2.5650 2.5660 2.7569 2.7655 3.2335 3.2373 3.4744 3.4748 3.7939 3.7999 3.9043 3.9114 4.3338 4.3440 4.7499 4.7540 4.8748 4.8781 12.6136 12.6141 14.1800 14.1841 14.3227 14.3242 14.3727 14.3747 15.1052 15.1064 k = 0.1844 0.3194-0.0000 ( 3383 PWs) bands (ev): -14.5029 -14.5028 -13.3273 -13.3263 -13.1136 -13.1095 -12.5158 -12.5128 -12.5097 -12.5065 -12.1953 -12.1917 -3.0204 -3.0187 -2.3637 -2.3628 -0.8224 -0.8214 -0.5022 -0.4999 -0.2031 -0.2014 0.5843 0.5877 1.4655 1.4778 1.6915 1.7017 2.0675 2.0680 2.6140 2.6148 2.7588 2.7673 3.2391 3.2430 3.4748 3.4750 3.7668 3.7732 3.8956 3.9035 4.3118 4.3224 4.7537 4.7578 4.8713 4.8745 12.5341 12.5345 14.1774 14.1821 14.3090 14.3102 14.4179 14.4210 15.1061 15.1066 k = 0.1773 0.3071-0.0000 ( 3379 PWs) bands (ev): -14.5314 -14.5313 -13.3049 -13.3039 -13.1059 -13.1018 -12.5174 -12.5150 -12.5116 -12.5091 -12.1836 -12.1800 -3.0048 -3.0031 -2.3872 -2.3863 -0.7890 -0.7879 -0.5078 -0.5055 -0.2153 -0.2136 0.5386 0.5422 1.4668 1.4792 1.7052 1.7151 2.0604 2.0610 2.6679 2.6685 2.7595 2.7679 3.2431 3.2471 3.4731 3.4738 3.7397 3.7464 3.8879 3.8968 4.2903 4.3012 4.7571 4.7612 4.8673 4.8705 12.4528 12.4532 14.1679 14.1728 14.2940 14.2949 14.4692 14.4730 15.1086 15.1089 k = 0.1702 0.2948-0.0000 ( 3383 PWs) bands (ev): -14.5591 -14.5590 -13.2833 -13.2823 -13.0988 -13.0945 -12.5187 -12.5170 -12.5130 -12.5111 -12.1719 -12.1682 -2.9887 -2.9870 -2.4099 -2.4090 -0.7570 -0.7558 -0.5132 -0.5107 -0.2272 -0.2256 0.4938 0.4975 1.4694 1.4818 1.7192 1.7287 2.0509 2.0515 2.7244 2.7255 2.7598 2.7674 3.2459 3.2500 3.4691 3.4704 3.7125 3.7195 3.8814 3.8913 4.2693 4.2805 4.7603 4.7643 4.8629 4.8661 12.3703 12.3707 14.1537 14.1585 14.2773 14.2777 14.5240 14.5283 15.1133 15.1144 k = 0.1631 0.2825-0.0000 ( 3385 PWs) bands (ev): -14.5860 -14.5859 -13.2625 -13.2617 -13.0922 -13.0879 -12.5196 -12.5186 -12.5139 -12.5127 -12.1601 -12.1566 -2.9723 -2.9706 -2.4317 -2.4309 -0.7268 -0.7256 -0.5185 -0.5158 -0.2385 -0.2369 0.4500 0.4540 1.4734 1.4858 1.7331 1.7422 2.0398 2.0406 2.7551 2.7655 2.7843 2.7864 3.2481 3.2522 3.4627 3.4645 3.6855 3.6928 3.8764 3.8872 4.2490 4.2606 4.7631 4.7670 4.8582 4.8614 12.2869 12.2872 14.1360 14.1407 14.2582 14.2583 14.5812 14.5859 15.1214 15.1231 k = 0.1560 0.2702-0.0000 ( 3385 PWs) bands (ev): -14.6120 -14.6120 -13.2427 -13.2419 -13.0861 -13.0819 -12.5203 -12.5198 -12.5144 -12.5137 -12.1484 -12.1449 -2.9556 -2.9539 -2.4527 -2.4519 -0.6989 -0.6976 -0.5236 -0.5209 -0.2485 -0.2470 0.4076 0.4118 1.4788 1.4911 1.7468 1.7554 2.0280 2.0290 2.7536 2.7629 2.8426 2.8442 3.2506 3.2545 3.4536 3.4558 3.6588 3.6663 3.8729 3.8845 4.2296 4.2416 4.7655 4.7694 4.8533 4.8564 12.2030 12.2033 14.1157 14.1202 14.2363 14.2366 14.6401 14.6451 15.1333 15.1357 k = 0.1489 0.2580-0.0000 ( 3373 PWs) bands (ev): -14.6372 -14.6371 -13.2238 -13.2231 -13.0807 -13.0765 -12.5206 -12.5205 -12.5145 -12.5143 -12.1368 -12.1333 -2.9387 -2.9369 -2.4728 -2.4721 -0.6738 -0.6724 -0.5288 -0.5259 -0.2567 -0.2552 0.3667 0.3710 1.4856 1.4978 1.7599 1.7680 2.0160 2.0173 2.7503 2.7594 2.8989 2.9008 3.2548 3.2584 3.4417 3.4443 3.6326 3.6403 3.8710 3.8832 4.2113 4.2235 4.7676 4.7713 4.8480 4.8511 12.1191 12.1194 14.0934 14.0977 14.2119 14.2125 14.7002 14.7055 15.1493 15.1523 k = 0.1418 0.2457-0.0000 ( 3377 PWs) bands (ev): -14.6614 -14.6613 -13.2060 -13.2054 -13.0758 -13.0717 -12.5208 -12.5205 -12.5144 -12.5144 -12.1253 -12.1219 -2.9216 -2.9198 -2.4921 -2.4914 -0.6520 -0.6506 -0.5340 -0.5311 -0.2623 -0.2609 0.3274 0.3319 1.4938 1.5058 1.7723 1.7797 2.0045 2.0061 2.7461 2.7550 2.9507 2.9532 3.2627 3.2657 3.4270 3.4299 3.6069 3.6148 3.8704 3.8832 4.1940 4.2065 4.7693 4.7729 4.8426 4.8456 12.0356 12.0358 14.0695 14.0736 14.1850 14.1858 14.7612 14.7668 15.1695 15.1730 k = 0.1348 0.2334-0.0000 ( 3385 PWs) bands (ev): -14.6846 -14.6845 -13.1892 -13.1887 -13.0715 -13.0675 -12.5206 -12.5201 -12.5141 -12.5139 -12.1139 -12.1105 -2.9044 -2.9026 -2.5106 -2.5099 -0.6343 -0.6328 -0.5394 -0.5364 -0.2647 -0.2634 0.2900 0.2945 1.5033 1.5152 1.7835 1.7902 1.9938 1.9958 2.7411 2.7499 2.9946 2.9981 3.2770 3.2793 3.4097 3.4127 3.5820 3.5899 3.8713 3.8844 4.1780 4.1906 4.7706 4.7741 4.8371 4.8400 11.9527 11.9529 14.0445 14.0483 14.1559 14.1570 14.8229 14.8287 15.1938 15.1978 k = 0.1277 0.2211-0.0000 ( 3379 PWs) bands (ev): -14.7068 -14.7068 -13.1735 -13.1730 -13.0678 -13.0638 -12.5201 -12.5194 -12.5135 -12.5131 -12.1026 -12.0994 -2.8872 -2.8854 -2.5282 -2.5276 -0.6211 -0.6196 -0.5451 -0.5419 -0.2633 -0.2620 0.2544 0.2591 1.5142 1.5260 1.7932 1.7990 1.9844 1.9869 2.7356 2.7442 3.0279 3.0324 3.3005 3.3019 3.3898 3.3929 3.5579 3.5658 3.8733 3.8867 4.1633 4.1760 4.7715 4.7749 4.8315 4.8343 11.8710 11.8712 14.0189 14.0224 14.1251 14.1263 14.8851 14.8913 15.2220 15.2264 k = 0.1206 0.2088-0.0000 ( 3379 PWs) bands (ev): -14.7280 -14.7280 -13.1588 -13.1584 -13.0646 -13.0607 -12.5191 -12.5184 -12.5125 -12.5120 -12.0916 -12.0885 -2.8700 -2.8683 -2.5449 -2.5443 -0.6126 -0.6112 -0.5509 -0.5478 -0.2577 -0.2566 0.2210 0.2257 1.5265 1.5380 1.8009 1.8058 1.9768 1.9799 2.7296 2.7381 3.0492 3.0546 3.3339 3.3343 3.3678 3.3709 3.5350 3.5429 3.8763 3.8897 4.1499 4.1627 4.7721 4.7754 4.8259 4.8286 11.7908 11.7910 13.9929 13.9962 14.0930 14.0943 14.9477 14.9541 15.2537 15.2583 k = 0.1135 0.1965-0.0000 ( 3375 PWs) bands (ev): -14.7481 -14.7481 -13.1452 -13.1449 -13.0618 -13.0581 -12.5179 -12.5172 -12.5112 -12.5106 -12.0808 -12.0778 -2.8531 -2.8514 -2.5608 -2.5602 -0.6088 -0.6074 -0.5571 -0.5539 -0.2481 -0.2471 0.1897 0.1944 1.5400 1.5513 1.8064 1.8103 1.9712 1.9749 2.7232 2.7315 3.0601 3.0662 3.3432 3.3461 3.3751 3.3757 3.5141 3.5216 3.8800 3.8933 4.1379 4.1506 4.7725 4.7756 4.8204 4.8229 11.7125 11.7126 13.9670 13.9700 14.0601 14.0614 15.0105 15.0172 15.2884 15.2932 k = 0.1064 0.1843-0.0000 ( 3379 PWs) bands (ev): -14.7671 -14.7671 -13.1327 -13.1324 -13.0595 -13.0559 -12.5163 -12.5157 -12.5097 -12.5091 -12.0703 -12.0675 -2.8364 -2.8347 -2.5758 -2.5752 -0.6092 -0.6079 -0.5636 -0.5604 -0.2349 -0.2340 0.1607 0.1653 1.5546 1.5657 1.8094 1.8124 1.9678 1.9720 2.7164 2.7245 3.0637 3.0702 3.3176 3.3204 3.4165 3.4187 3.4985 3.5046 3.8842 3.8973 4.1272 4.1397 4.7725 4.7755 4.8149 4.8173 11.6365 11.6366 13.9413 13.9441 14.0269 14.0282 15.0734 15.0804 15.3256 15.3306 k = 0.0993 0.1720-0.0000 ( 3387 PWs) bands (ev): -14.7851 -14.7850 -13.1212 -13.1210 -13.0576 -13.0542 -12.5146 -12.5140 -12.5079 -12.5074 -12.0602 -12.0575 -2.8201 -2.8185 -2.5898 -2.5894 -0.6131 -0.6118 -0.5704 -0.5672 -0.2188 -0.2181 0.1339 0.1385 1.5704 1.5811 1.8100 1.8122 1.9665 1.9712 2.7094 2.7174 3.0626 3.0692 3.2906 3.2933 3.4400 3.4466 3.5048 3.5066 3.8887 3.9015 4.1177 4.1300 4.7724 4.7751 4.8096 4.8119 11.5631 11.5632 13.9162 13.9187 13.9938 13.9951 15.1361 15.1433 15.3649 15.3699 k = 0.0922 0.1597-0.0000 ( 3389 PWs) bands (ev): -14.8018 -14.8018 -13.1107 -13.1105 -13.0561 -13.0529 -12.5127 -12.5121 -12.5060 -12.5055 -12.0505 -12.0479 -2.8042 -2.8027 -2.6030 -2.6026 -0.6196 -0.6184 -0.5774 -0.5743 -0.2008 -0.2002 0.1094 0.1139 1.5870 1.5973 1.8085 1.8100 1.9670 1.9720 2.7022 2.7100 3.0587 3.0654 3.2628 3.2653 3.4327 3.4410 3.5435 3.5435 3.8934 3.9057 4.1096 4.1215 4.7720 4.7746 4.8045 4.8066 11.4927 11.4928 13.8919 13.8942 13.9612 13.9625 15.1984 15.2060 15.4056 15.4107 k = 0.0851 0.1474-0.0000 ( 3395 PWs) bands (ev): -14.8175 -14.8174 -13.1012 -13.1011 -13.0549 -13.0519 -12.5106 -12.5102 -12.5040 -12.5036 -12.0412 -12.0388 -2.7890 -2.7875 -2.6153 -2.6149 -0.6279 -0.6269 -0.5845 -0.5815 -0.1814 -0.1809 0.0872 0.0915 1.6043 1.6143 1.8054 1.8063 1.9688 1.9739 2.6949 2.7024 3.0534 3.0601 3.2345 3.2368 3.4166 3.4250 3.5910 3.5912 3.8981 3.9098 4.1026 4.1140 4.7716 4.7740 4.7997 4.8016 11.4258 11.4258 13.8687 13.8708 13.9296 13.9308 15.2602 15.2680 15.4472 15.4524 k = 0.0780 0.1351-0.0000 ( 3399 PWs) bands (ev): -14.8319 -14.8319 -13.0927 -13.0926 -13.0540 -13.0512 -12.5085 -12.5082 -12.5020 -12.5016 -12.0324 -12.0302 -2.7744 -2.7730 -2.6267 -2.6263 -0.6375 -0.6365 -0.5918 -0.5889 -0.1616 -0.1611 0.0673 0.0714 1.6222 1.6317 1.8011 1.8017 1.9715 1.9764 2.6876 2.6948 3.0476 3.0542 3.2063 3.2084 3.3995 3.4077 3.6390 3.6392 3.9026 3.9136 4.0968 4.1076 4.7711 4.7733 4.7951 4.7969 11.3625 11.3626 13.8467 13.8486 13.8994 13.9005 15.3211 15.3292 15.4893 15.4944 k = 0.0709 0.1228-0.0000 ( 3403 PWs) bands (ev): -14.8451 -14.8451 -13.0851 -13.0850 -13.0533 -13.0507 -12.5064 -12.5061 -12.4999 -12.4996 -12.0242 -12.0221 -2.7606 -2.7592 -2.6371 -2.6368 -0.6477 -0.6468 -0.5990 -0.5963 -0.1417 -0.1414 0.0495 0.0534 1.6403 1.6493 1.7962 1.7965 1.9744 1.9792 2.6803 2.6872 3.0417 3.0482 3.1786 3.1805 3.3827 3.3906 3.6852 3.6855 3.9069 3.9171 4.0920 4.1021 4.7705 4.7725 4.7909 4.7924 11.3034 11.3035 13.8261 13.8277 13.8707 13.8718 15.3808 15.3892 15.5312 15.5362 k = 0.0638 0.1106-0.0000 ( 3403 PWs) bands (ev): -14.8572 -14.8571 -13.0784 -13.0783 -13.0528 -13.0504 -12.5044 -12.5042 -12.4979 -12.4976 -12.0165 -12.0147 -2.7477 -2.7464 -2.6465 -2.6463 -0.6580 -0.6572 -0.6061 -0.6035 -0.1225 -0.1222 0.0339 0.0375 1.6584 1.6668 1.7910 1.7912 1.9774 1.9819 2.6731 2.6796 3.0362 3.0425 3.1519 3.1535 3.3668 3.3743 3.7286 3.7289 3.9109 3.9202 4.0881 4.0975 4.7700 4.7717 4.7870 4.7884 11.2487 11.2488 13.8070 13.8085 13.8441 13.8450 15.4390 15.4478 15.5723 15.5772 k = 0.0567 0.0983-0.0000 ( 3403 PWs) bands (ev): -14.8679 -14.8679 -13.0725 -13.0725 -13.0524 -13.0503 -12.5024 -12.5023 -12.4959 -12.4957 -12.0096 -12.0079 -2.7358 -2.7346 -2.6551 -2.6548 -0.6681 -0.6674 -0.6129 -0.6105 -0.1042 -0.1040 0.0203 0.0235 1.6763 1.6840 1.7859 1.7859 1.9802 1.9843 2.6660 2.6722 3.0314 3.0373 3.1265 3.1279 3.3521 3.3591 3.7685 3.7689 3.9147 3.9230 4.0851 4.0936 4.7695 4.7710 4.7835 4.7847 11.1988 11.1988 13.7897 13.7909 13.8196 13.8204 15.4953 15.5043 15.6120 15.6167 k = 0.0496 0.0860-0.0000 ( 3401 PWs) bands (ev): -14.8775 -14.8775 -13.0674 -13.0674 -13.0522 -13.0503 -12.5006 -12.5005 -12.4941 -12.4939 -12.0033 -12.0018 -2.7250 -2.7240 -2.6626 -2.6624 -0.6777 -0.6771 -0.6192 -0.6171 -0.0873 -0.0871 0.0086 0.0115 1.6934 1.7004 1.7810 1.7810 1.9826 1.9863 2.6593 2.6650 3.0272 3.0327 3.1029 3.1041 3.3386 3.3451 3.8045 3.8050 3.9181 3.9253 4.0829 4.0904 4.7690 4.7703 4.7805 4.7814 11.1539 11.1539 13.7741 13.7752 13.7975 13.7983 15.5492 15.5585 15.6497 15.6542 k = 0.0426 0.0737-0.0000 ( 3397 PWs) bands (ev): -14.8858 -14.8858 -13.0631 -13.0631 -13.0520 -13.0504 -12.4989 -12.4988 -12.4925 -12.4923 -11.9977 -11.9964 -2.7154 -2.7145 -2.6691 -2.6690 -0.6865 -0.6859 -0.6250 -0.6232 -0.0721 -0.0719 -0.0012 0.0013 1.7095 1.7157 1.7765 1.7765 1.9847 1.9878 2.6530 2.6581 3.0239 3.0289 3.0816 3.0825 3.3266 3.3324 3.8361 3.8367 3.9213 3.9273 4.0812 4.0877 4.7686 4.7696 4.7779 4.7786 11.1144 11.1144 13.7604 13.7613 13.7780 13.7787 15.6001 15.6097 15.6847 15.6888 k = 0.0355 0.0614-0.0000 ( 3397 PWs) bands (ev): -14.8928 -14.8928 -13.0595 -13.0595 -13.0519 -13.0506 -12.4974 -12.4974 -12.4910 -12.4909 -11.9929 -11.9918 -2.7071 -2.7063 -2.6747 -2.6746 -0.6942 -0.6937 -0.6301 -0.6286 -0.0588 -0.0586 -0.0093 -0.0072 1.7242 1.7294 1.7725 1.7726 1.9863 1.9890 2.6472 2.6517 3.0214 3.0258 3.0629 3.0636 3.3163 3.3213 3.8630 3.8638 3.9244 3.9291 4.0801 4.0856 4.7682 4.7689 4.7758 4.7763 11.0805 11.0805 13.7486 13.7494 13.7614 13.7619 15.6474 15.6572 15.7163 15.7200 k = 0.0284 0.0491-0.0000 ( 3397 PWs) bands (ev): -14.8986 -14.8986 -13.0566 -13.0566 -13.0518 -13.0508 -12.4962 -12.4962 -12.4898 -12.4897 -11.9889 -11.9881 -2.7001 -2.6996 -2.6793 -2.6791 -0.7008 -0.7004 -0.6344 -0.6332 -0.0477 -0.0474 -0.0156 -0.0140 1.7370 1.7411 1.7692 1.7695 1.9876 1.9897 2.6423 2.6460 3.0196 3.0232 3.0471 3.0476 3.3077 3.3119 3.8847 3.8858 3.9275 3.9308 4.0795 4.0838 4.7678 4.7683 4.7742 4.7744 11.0524 11.0524 13.7389 13.7394 13.7476 13.7480 15.6903 15.7003 15.7437 15.7469 k = 0.0213 0.0369-0.0000 ( 3389 PWs) bands (ev): -14.9031 -14.9031 -13.0543 -13.0543 -13.0517 -13.0510 -12.4952 -12.4952 -12.4888 -12.4887 -11.9857 -11.9851 -2.6947 -2.6942 -2.6828 -2.6827 -0.7060 -0.7057 -0.6379 -0.6369 -0.0390 -0.0387 -0.0203 -0.0192 1.7475 1.7504 1.7667 1.7671 1.9885 1.9901 2.6383 2.6411 3.0184 3.0213 3.0345 3.0349 3.3010 3.3042 3.9008 3.9023 3.9310 3.9328 4.0792 4.0825 4.7674 4.7676 4.7731 4.7731 11.0304 11.0304 13.7311 13.7314 13.7370 13.7372 15.7281 15.7380 15.7661 15.7688 k = 0.0142 0.0246-0.0000 ( 3393 PWs) bands (ev): -14.9063 -14.9063 -13.0528 -13.0527 -13.0517 -13.0512 -12.4945 -12.4945 -12.4881 -12.4880 -11.9834 -11.9830 -2.6907 -2.6904 -2.6853 -2.6853 -0.7098 -0.7096 -0.6403 -0.6397 -0.0331 -0.0327 -0.0231 -0.0226 1.7552 1.7567 1.7650 1.7658 1.9893 1.9903 2.6354 2.6373 3.0178 3.0197 3.0254 3.0256 3.2963 3.2985 3.9111 3.9127 3.9349 3.9355 4.0792 4.0814 4.7671 4.7671 4.7723 4.7724 11.0145 11.0145 13.7253 13.7254 13.7296 13.7297 15.7596 15.7691 15.7828 15.7850 k = 0.0071 0.0123-0.0000 ( 3393 PWs) bands (ev): -14.9083 -14.9083 -13.0519 -13.0518 -13.0515 -13.0513 -12.4941 -12.4941 -12.4876 -12.4876 -11.9820 -11.9818 -2.6883 -2.6883 -2.6868 -2.6867 -0.7121 -0.7120 -0.6418 -0.6415 -0.0303 -0.0299 -0.0239 -0.0238 1.7595 1.7597 1.7648 1.7657 1.9898 1.9903 2.6338 2.6348 3.0177 3.0186 3.0200 3.0200 3.2936 3.2948 3.9164 3.9174 3.9383 3.9383 4.0795 4.0805 4.7668 4.7668 4.7719 4.7720 11.0049 11.0050 13.7216 13.7216 13.7254 13.7254 15.7834 15.7910 15.7931 15.7950 k = 0.0000 0.0000 0.0000 ( 3393 PWs) bands (ev): -14.9089 -14.9089 -13.0515 -13.0515 -13.0514 -13.0514 -12.4939 -12.4939 -12.4875 -12.4875 -11.9815 -11.9815 -2.6878 -2.6878 -2.6870 -2.6870 -0.7128 -0.7128 -0.6421 -0.6421 -0.0297 -0.0297 -0.0237 -0.0237 1.7604 1.7604 1.7656 1.7656 1.9901 1.9901 2.6336 2.6336 3.0179 3.0179 3.0182 3.0182 3.2931 3.2931 3.9184 3.9184 3.9396 3.9396 4.0799 4.0799 4.7667 4.7667 4.7718 4.7718 11.0018 11.0018 13.7203 13.7203 13.7241 13.7241 15.7952 15.7952 15.7987 15.7987 k = 0.0000 0.0000 0.0000 ( 3393 PWs) bands (ev): -14.9089 -14.9089 -13.0515 -13.0515 -13.0514 -13.0514 -12.4939 -12.4939 -12.4875 -12.4875 -11.9815 -11.9815 -2.6878 -2.6878 -2.6870 -2.6870 -0.7128 -0.7128 -0.6421 -0.6421 -0.0297 -0.0297 -0.0237 -0.0237 1.7604 1.7604 1.7656 1.7656 1.9901 1.9901 2.6336 2.6336 3.0179 3.0179 3.0182 3.0182 3.2931 3.2931 3.9184 3.9184 3.9396 3.9396 4.0799 4.0799 4.7667 4.7667 4.7718 4.7718 11.0018 11.0018 13.7203 13.7203 13.7241 13.7241 15.7952 15.7952 15.7987 15.7987 k = 0.0000 0.0000 0.0141 ( 3405 PWs) bands (ev): -14.9082 -14.9082 -13.0887 -13.0886 -13.0152 -13.0151 -12.4966 -12.4908 -12.4903 -12.4843 -11.9819 -11.9817 -2.7400 -2.7392 -2.6343 -2.6335 -0.7152 -0.7135 -0.6412 -0.6398 -0.0445 -0.0386 -0.0139 -0.0080 1.7261 1.7312 1.7949 1.8003 1.9898 1.9903 2.6339 2.6339 3.0105 3.0107 3.0231 3.0236 3.2941 3.2947 3.9156 3.9207 3.9370 3.9418 4.0773 4.0774 4.7588 4.7638 4.7739 4.7792 11.0049 11.0049 13.6909 13.6950 13.7506 13.7541 15.7367 15.7391 15.8332 15.8360 k = 0.0000 0.0000 0.0283 ( 3405 PWs) bands (ev): -14.9062 -14.9062 -13.1266 -13.1265 -12.9797 -12.9796 -12.4990 -12.4928 -12.4873 -12.4807 -11.9830 -11.9825 -2.7910 -2.7902 -2.5797 -2.5788 -0.7201 -0.7172 -0.6372 -0.6348 -0.0586 -0.0526 0.0028 0.0087 1.6925 1.6975 1.8295 1.8350 1.9895 1.9904 2.6349 2.6350 3.0010 3.0011 3.0262 3.0269 3.2975 3.2987 3.9124 3.9226 3.9339 3.9436 4.0697 4.0699 4.7505 4.7553 4.7803 4.7857 11.0145 11.0145 13.6628 13.6672 13.7817 13.7848 15.6729 15.6748 15.8278 15.8289 k = 0.0000 0.0000 0.0424 ( 3393 PWs) bands (ev): -14.9029 -14.9029 -13.1652 -13.1651 -12.9451 -12.9450 -12.5009 -12.4949 -12.4835 -12.4767 -11.9847 -11.9839 -2.8405 -2.8397 -2.5240 -2.5231 -0.7267 -0.7228 -0.6310 -0.6281 -0.0719 -0.0660 0.0205 0.0264 1.6598 1.6646 1.8639 1.8695 1.9892 1.9905 2.6367 2.6369 2.9894 2.9894 3.0271 3.0281 3.3033 3.3050 3.9086 3.9242 3.9304 3.9451 4.0572 4.0576 4.7420 4.7465 4.7857 4.7913 11.0303 11.0304 13.6363 13.6410 13.8133 13.8159 15.6050 15.6066 15.8181 15.8187 k = 0.0000 0.0000 0.0566 ( 3393 PWs) bands (ev): -14.8982 -14.8982 -13.2045 -13.2044 -12.9115 -12.9114 -12.5025 -12.4967 -12.4792 -12.4723 -11.9871 -11.9860 -2.8886 -2.8878 -2.4673 -2.4664 -0.7341 -0.7296 -0.6237 -0.6204 -0.0846 -0.0787 0.0392 0.0452 1.6284 1.6330 1.8976 1.9033 1.9887 1.9905 2.6394 2.6397 2.9757 2.9758 3.0260 3.0272 3.3112 3.3135 3.9044 3.9254 3.9263 3.9462 4.0401 4.0406 4.7334 4.7377 4.7899 4.7955 11.0524 11.0524 13.6118 13.6167 13.8450 13.8471 15.5339 15.5352 15.8041 15.8045 k = 0.0000 0.0000 0.0707 ( 3369 PWs) bands (ev): -14.8922 -14.8922 -13.2443 -13.2442 -12.8788 -12.8787 -12.5038 -12.4981 -12.4744 -12.4675 -11.9901 -11.9888 -2.9352 -2.9344 -2.4098 -2.4088 -0.7418 -0.7369 -0.6158 -0.6123 -0.0968 -0.0909 0.0589 0.0649 1.5984 1.6029 1.9305 1.9362 1.9882 1.9904 2.6431 2.6435 2.9601 2.9603 3.0230 3.0245 3.3211 3.3238 3.8996 3.9217 3.9261 3.9471 4.0186 4.0195 4.7249 4.7289 4.7927 4.7984 11.0804 11.0805 13.5894 13.5945 13.8767 13.8783 15.4604 15.4615 15.7861 15.7864 k = 0.0000 0.0000 0.0849 ( 3369 PWs) bands (ev): -14.8849 -14.8848 -13.2847 -13.2846 -12.8472 -12.8471 -12.5048 -12.4992 -12.4693 -12.4623 -11.9937 -11.9921 -2.9802 -2.9795 -2.3515 -2.3504 -0.7495 -0.7443 -0.6078 -0.6043 -0.1087 -0.1027 0.0797 0.0858 1.5703 1.5746 1.9621 1.9679 1.9878 1.9902 2.6479 2.6484 2.9427 2.9430 3.0183 3.0200 3.3326 3.3355 3.8941 3.9166 3.9262 3.9477 3.9932 3.9948 4.7165 4.7202 4.7938 4.7996 11.1144 11.1144 13.5695 13.5748 13.9081 13.9092 15.3847 15.3856 15.7642 15.7644 k = 0.0000 0.0000 0.0990 ( 3375 PWs) bands (ev): -14.8762 -14.8762 -13.3256 -13.3256 -12.8167 -12.8166 -12.5054 -12.5001 -12.4638 -12.4567 -11.9979 -11.9961 -3.0236 -3.0229 -2.2925 -2.2914 -0.7569 -0.7515 -0.6000 -0.5965 -0.1202 -0.1143 0.1016 0.1076 1.5444 1.5485 1.9867 1.9900 1.9923 1.9984 2.6539 2.6547 2.9236 2.9239 3.0120 3.0139 3.3452 3.3484 3.8878 3.9108 3.9249 3.9481 3.9646 3.9680 4.7085 4.7119 4.7931 4.7989 11.1539 11.1540 13.5523 13.5576 13.9391 13.9397 15.3074 15.3081 15.7383 15.7385 k = 0.0000 0.0000 0.1132 ( 3363 PWs) bands (ev): -14.8663 -14.8662 -13.3670 -13.3669 -12.7872 -12.7872 -12.5058 -12.5006 -12.4578 -12.4507 -12.0027 -12.0006 -3.0654 -3.0647 -2.2330 -2.2319 -0.7639 -0.7583 -0.5928 -0.5893 -0.1317 -0.1257 0.1245 0.1306 1.5208 1.5247 1.9863 1.9896 2.0205 2.0265 2.6613 2.6622 2.9029 2.9032 3.0043 3.0066 3.3584 3.3616 3.8803 3.9045 3.9170 3.9339 3.9449 3.9483 4.7008 4.7039 4.7905 4.7963 11.1989 11.1990 13.5380 13.5434 13.9696 13.9697 15.2288 15.2293 15.7087 15.7088 k = 0.0000 0.0000 0.1273 ( 3375 PWs) bands (ev): -14.8550 -14.8550 -13.4087 -13.4086 -12.7589 -12.7589 -12.5059 -12.5009 -12.4515 -12.4443 -12.0081 -12.0057 -3.1055 -3.1048 -2.1731 -2.1719 -0.7703 -0.7646 -0.5862 -0.5828 -0.1432 -0.1372 0.1485 0.1545 1.5000 1.5037 1.9857 1.9893 2.0465 2.0525 2.6699 2.6711 2.8807 2.8810 2.9957 2.9982 3.3715 3.3746 3.8701 3.8927 3.8974 3.9033 3.9363 3.9484 4.6935 4.6963 4.7858 4.7916 11.2490 11.2491 13.5267 13.5323 13.9990 13.9995 15.1491 15.1494 15.6752 15.6754 k = 0.0000 0.0000 0.1415 ( 3381 PWs) bands (ev): -14.8424 -14.8424 -13.4507 -13.4506 -12.7317 -12.7317 -12.5057 -12.5010 -12.4447 -12.4375 -12.0140 -12.0114 -3.1438 -3.1432 -2.1128 -2.1117 -0.7761 -0.7703 -0.5804 -0.5772 -0.1548 -0.1488 0.1733 0.1794 1.4822 1.4857 1.9852 1.9890 2.0700 2.0760 2.6798 2.6813 2.8572 2.8576 2.9864 2.9892 3.3836 3.3864 3.8519 3.8611 3.8795 3.8897 3.9345 3.9485 4.6867 4.6891 4.7789 4.7846 11.3039 11.3040 13.5188 13.5243 14.0277 14.0287 15.0687 15.0688 15.6381 15.6384 k = 0.0000 0.0000 0.1556 ( 3375 PWs) bands (ev): -14.8286 -14.8286 -13.4930 -13.4929 -12.7058 -12.7057 -12.5053 -12.5008 -12.4375 -12.4303 -12.0205 -12.0177 -3.1805 -3.1798 -2.0525 -2.0513 -0.7813 -0.7754 -0.5756 -0.5724 -0.1668 -0.1608 0.1992 0.2051 1.4677 1.4710 1.9848 1.9888 2.0906 2.0966 2.6908 2.6927 2.8326 2.8329 2.9769 2.9798 3.3933 3.3956 3.8241 3.8293 3.8656 3.8812 3.9342 3.9485 4.6803 4.6825 4.7697 4.7754 11.3634 11.3635 13.5142 13.5196 14.0557 14.0573 14.9875 14.9876 15.5976 15.5979 k = 0.0000 0.0000 0.1698 ( 3387 PWs) bands (ev): -14.8135 -14.8134 -13.5355 -13.5354 -12.6811 -12.6809 -12.5047 -12.5005 -12.4300 -12.4227 -12.0275 -12.0245 -3.2153 -3.2147 -1.9921 -1.9908 -0.7858 -0.7799 -0.5717 -0.5688 -0.1792 -0.1732 0.2258 0.2318 1.4567 1.4598 1.9847 1.9888 2.1080 2.1139 2.7026 2.7049 2.8069 2.8071 2.9673 2.9705 3.3992 3.4006 3.7956 3.8004 3.8548 3.8720 3.9343 3.9485 4.6744 4.6763 4.7582 4.7637 11.4271 11.4272 13.5129 13.5183 14.0832 14.0853 14.9058 14.9061 15.5537 15.5541 k = 0.0000 0.0000 0.1839 ( 3387 PWs) bands (ev): -14.7971 -14.7971 -13.5781 -13.5781 -12.6576 -12.6573 -12.5039 -12.5000 -12.4220 -12.4147 -12.0351 -12.0318 -3.2484 -3.2478 -1.9318 -1.9305 -0.7897 -0.7837 -0.5690 -0.5662 -0.1921 -0.1861 0.2532 0.2591 1.4495 1.4524 1.9849 1.9891 2.1219 2.1277 2.7148 2.7174 2.7803 2.7804 2.9583 2.9616 3.3993 3.3997 3.7716 3.7770 3.8441 3.8620 3.9347 3.9485 4.6690 4.6707 4.7442 4.7496 11.4948 11.4949 13.5151 13.5204 14.1101 14.1126 14.8240 14.8244 15.5066 15.5072 k = 0.0000 0.0000 0.1981 ( 3411 PWs) bands (ev): -14.7795 -14.7794 -13.6208 -13.6208 -12.6354 -12.6350 -12.5029 -12.4993 -12.4136 -12.4064 -12.0431 -12.0396 -3.2797 -3.2792 -1.8717 -1.8704 -0.7930 -0.7870 -0.5674 -0.5648 -0.2057 -0.1997 0.2812 0.2871 1.4462 1.4490 1.9857 1.9899 2.1321 2.1378 2.7266 2.7298 2.7529 2.7529 2.9500 2.9535 3.3913 3.3921 3.7552 3.7614 3.8330 3.8511 3.9353 3.9486 4.6640 4.6654 4.7278 4.7330 11.5660 11.5661 13.5205 13.5256 14.1365 14.1395 14.7421 14.7427 15.4565 15.4572 k = 0.0000 0.0000 0.2122 ( 3411 PWs) bands (ev): -14.7607 -14.7606 -13.6635 -13.6635 -12.6145 -12.6140 -12.5018 -12.4985 -12.4049 -12.3976 -12.0516 -12.0478 -3.3092 -3.3087 -1.8120 -1.8107 -0.7958 -0.7899 -0.5669 -0.5644 -0.2200 -0.2140 0.3098 0.3156 1.4471 1.4496 1.9869 1.9911 2.1385 2.1441 2.7246 2.7248 2.7377 2.7410 2.9428 2.9464 3.3755 3.3773 3.7480 3.7550 3.8213 3.8393 3.9360 3.9488 4.6595 4.6607 4.7090 4.7141 11.6406 11.6407 13.5290 13.5339 14.1625 14.1659 14.6605 14.6614 15.4036 15.4044 k = 0.0000 0.0000 0.2264 ( 3399 PWs) bands (ev): -14.7406 -14.7405 -13.7063 -13.7063 -12.5949 -12.5942 -12.5005 -12.4975 -12.3958 -12.3886 -12.0605 -12.0565 -3.3369 -3.3364 -1.7529 -1.7515 -0.7982 -0.7924 -0.5673 -0.5651 -0.2351 -0.2290 0.3388 0.3445 1.4522 1.4546 1.9889 1.9930 2.1410 2.1465 2.6963 2.6963 2.7460 2.7498 2.9370 2.9407 3.3539 3.3565 3.7498 3.7575 3.8088 3.8266 3.9369 3.9491 4.6552 4.6564 4.6880 4.6928 11.7182 11.7183 13.5402 13.5449 14.1881 14.1919 14.5796 14.5808 15.3481 15.3491 k = 0.0000 0.0000 0.2405 ( 3405 PWs) bands (ev): -14.7193 -14.7193 -13.7489 -13.7489 -12.5766 -12.5757 -12.4990 -12.4965 -12.3864 -12.3792 -12.0698 -12.0656 -3.3628 -3.3623 -1.6944 -1.6929 -0.8004 -0.7948 -0.5686 -0.5667 -0.2509 -0.2449 0.3679 0.3735 1.4617 1.4638 1.9915 1.9955 2.1397 2.1451 2.6673 2.6675 2.7506 2.7547 2.9326 2.9363 3.3295 3.3325 3.7592 3.7675 3.7955 3.8130 3.9379 3.9494 4.6508 4.6525 4.6652 4.6691 11.7985 11.7986 13.5537 13.5581 14.2134 14.2175 14.5000 14.5015 15.2901 15.2913 k = 0.0000 0.0000 0.2547 ( 3405 PWs) bands (ev): -14.6969 -14.6968 -13.7914 -13.7914 -12.5597 -12.5586 -12.4974 -12.4953 -12.3767 -12.3694 -12.0796 -12.0752 -3.3868 -3.3864 -1.6367 -1.6352 -0.8028 -0.7974 -0.5706 -0.5690 -0.2676 -0.2615 0.3971 0.4026 1.4755 1.4774 1.9949 1.9988 2.1349 2.1402 2.6382 2.6386 2.7495 2.7537 2.9297 2.9334 3.3059 3.3091 3.7730 3.7830 3.7833 3.7983 3.9391 3.9499 4.6371 4.6433 4.6489 4.6499 11.8812 11.8813 13.5686 13.5726 14.2385 14.2428 14.4223 14.4242 15.2299 15.2313 k = 0.0000 0.0000 0.2688 ( 3405 PWs) bands (ev): -14.6733 -14.6732 -13.8338 -13.8337 -12.5443 -12.5428 -12.4956 -12.4941 -12.3666 -12.3594 -12.0896 -12.0850 -3.4091 -3.4087 -1.5799 -1.5784 -0.8055 -0.8004 -0.5730 -0.5717 -0.2849 -0.2789 0.4261 0.4314 1.4936 1.4953 1.9991 2.0027 2.1270 2.1320 2.6091 2.6096 2.7410 2.7451 2.9282 2.9318 3.2869 3.2898 3.7645 3.7825 3.7964 3.8036 3.9404 3.9505 4.6103 4.6153 4.6457 4.6460 11.9661 11.9661 13.5837 13.5871 14.2632 14.2675 14.3480 14.3502 15.1679 15.1695 k = 0.0000 0.0000 0.2830 ( 3405 PWs) bands (ev): -14.6486 -14.6485 -13.8758 -13.8758 -12.5305 -12.5285 -12.4934 -12.4927 -12.3562 -12.3491 -12.1001 -12.0953 -3.4295 -3.4291 -1.5241 -1.5226 -0.8091 -0.8044 -0.5753 -0.5745 -0.3030 -0.2970 0.4547 0.4598 1.5160 1.5174 2.0040 2.0074 2.1163 2.1211 2.5801 2.5807 2.7237 2.7275 2.9280 2.9315 3.2749 3.2772 3.7483 3.7656 3.8199 3.8272 3.9419 3.9511 4.5809 4.5855 4.6428 4.6431 12.0528 12.0528 13.5971 13.5998 14.2772 14.2814 14.2875 14.2933 15.1041 15.1060 k = 0.0000 0.0000 0.2971 ( 3399 PWs) bands (ev): -14.6227 -14.6226 -13.9176 -13.9176 -12.5186 -12.5158 -12.4910 -12.4906 -12.3456 -12.3384 -12.1108 -12.1058 -3.4481 -3.4478 -1.4696 -1.4680 -0.8139 -0.8098 -0.5772 -0.5769 -0.3216 -0.3156 0.4826 0.4874 1.5426 1.5437 2.0095 2.0126 2.1034 2.1080 2.5514 2.5522 2.6973 2.7006 2.9289 2.9322 3.2714 3.2728 3.7307 3.7476 3.8462 3.8533 3.9434 3.9519 4.5497 4.5538 4.6402 4.6405 12.1410 12.1411 13.6058 13.6077 14.2166 14.2205 14.3112 14.3161 15.0390 15.0411 k = 0.0000 0.0000 0.3113 ( 3406 PWs) bands (ev): -14.5958 -14.5957 -13.9591 -13.9590 -12.5091 -12.5052 -12.4884 -12.4868 -12.3347 -12.3276 -12.1218 -12.1167 -3.4650 -3.4646 -1.4163 -1.4147 -0.8207 -0.8171 -0.5785 -0.5781 -0.3407 -0.3348 0.5094 0.5140 1.5730 1.5739 2.0154 2.0181 2.0890 2.0933 2.5232 2.5242 2.6627 2.6653 2.9306 2.9337 3.2762 3.2766 3.7120 3.7283 3.8746 3.8814 3.9449 3.9526 4.5169 4.5206 4.6379 4.6383 12.2306 12.2307 13.6058 13.6068 14.1667 14.1714 14.3343 14.3390 14.9727 14.9750 k = 0.0000 0.0000 0.3254 ( 3394 PWs) bands (ev): -14.5678 -14.5677 -14.0001 -14.0001 -12.5025 -12.4980 -12.4839 -12.4814 -12.3235 -12.3165 -12.1331 -12.1278 -3.4800 -3.4797 -1.3645 -1.3629 -0.8298 -0.8268 -0.5787 -0.5776 -0.3601 -0.3542 0.5350 0.5392 1.6071 1.6078 2.0213 2.0237 2.0737 2.0778 2.4957 2.4970 2.6217 2.6235 2.9329 2.9358 3.2877 3.2884 3.6921 3.7079 3.9048 3.9111 3.9466 3.9534 4.4827 4.4860 4.6359 4.6363 12.3212 12.3213 13.5928 13.5929 14.1330 14.1384 14.3564 14.3610 14.9056 14.9082 k = 0.0000 0.0000 0.3396 ( 3388 PWs) bands (ev): -14.5388 -14.5387 -14.0407 -14.0407 -12.4983 -12.4942 -12.4772 -12.4749 -12.3122 -12.3052 -12.1446 -12.1391 -3.4932 -3.4930 -1.3142 -1.3126 -0.8417 -0.8394 -0.5771 -0.5753 -0.3798 -0.3739 0.5588 0.5627 1.6446 1.6450 2.0267 2.0288 2.0582 2.0620 2.4692 2.4707 2.5764 2.5775 2.9356 2.9381 3.3046 3.3065 3.6710 3.6862 3.9364 3.9418 3.9485 3.9541 4.4474 4.4502 4.6342 4.6345 12.4127 12.4128 13.5627 13.5633 14.1183 14.1243 14.3772 14.3816 14.8380 14.8408 k = 0.0000 0.0000 0.3537 ( 3388 PWs) bands (ev): -14.5087 -14.5086 -14.0808 -14.0808 -12.4956 -12.4923 -12.4701 -12.4684 -12.3006 -12.2937 -12.1562 -12.1506 -3.5047 -3.5045 -1.2655 -1.2640 -0.8567 -0.8551 -0.5734 -0.5710 -0.3994 -0.3937 0.5806 0.5840 1.6851 1.6852 2.0308 2.0326 2.0431 2.0467 2.4440 2.4457 2.5295 2.5298 2.9383 2.9406 3.3259 3.3289 3.6487 3.6632 3.9495 3.9548 3.9692 3.9746 4.4111 4.4135 4.6327 4.6330 12.5047 12.5049 13.5162 13.5172 14.1227 14.1290 14.3965 14.4006 14.7702 14.7732 k = 0.0000 0.0000 0.3678 ( 3382 PWs) bands (ev): -14.4777 -14.4776 -14.1204 -14.1204 -12.4938 -12.4912 -12.4636 -12.4623 -12.2889 -12.2821 -12.1681 -12.1623 -3.5144 -3.5142 -1.2186 -1.2171 -0.8750 -0.8740 -0.5676 -0.5645 -0.4190 -0.4133 0.5999 0.6029 1.7278 1.7280 2.0291 2.0298 2.0338 2.0350 2.4204 2.4224 2.4829 2.4834 2.9410 2.9430 3.3504 3.3546 3.6252 3.6390 3.9510 3.9553 4.0030 4.0078 4.3742 4.3760 4.6314 4.6317 12.5970 12.5973 13.4563 13.4574 14.1433 14.1496 14.4138 14.4174 14.7025 14.7058 k = 0.0000 0.0000 0.3820 ( 3388 PWs) bands (ev): -14.4457 -14.4456 -14.1594 -14.1594 -12.4924 -12.4904 -12.4582 -12.4572 -12.2771 -12.2703 -12.1800 -12.1741 -3.5223 -3.5221 -1.1736 -1.1722 -0.8967 -0.8962 -0.5595 -0.5560 -0.4383 -0.4326 0.6164 0.6189 1.7723 1.7727 2.0168 2.0185 2.0310 2.0314 2.3990 2.4013 2.4397 2.4409 2.9435 2.9451 3.3771 3.3824 3.6005 3.6135 3.9523 3.9558 4.0379 4.0420 4.3368 4.3380 4.6304 4.6307 12.6894 12.6897 13.3862 13.3874 14.1763 14.1824 14.4287 14.4319 14.6353 14.6389 k = 0.0000 0.0000 0.3961 ( 3388 PWs) bands (ev): -14.4128 -14.4127 -14.1978 -14.1977 -12.4913 -12.4899 -12.4538 -12.4532 -12.2651 -12.2584 -12.1921 -12.1860 -3.5284 -3.5283 -1.1306 -1.1293 -0.9215 -0.9215 -0.5495 -0.5454 -0.4571 -0.4516 0.6298 0.6317 1.8176 1.8183 2.0067 2.0078 2.0220 2.0230 2.3805 2.3830 2.4031 2.4051 2.9456 2.9468 3.4052 3.4115 3.5747 3.5869 3.9534 3.9560 4.0736 4.0771 4.2991 4.2997 4.6296 4.6298 12.7815 12.7820 13.3091 13.3102 14.2184 14.2243 14.4409 14.4435 14.5691 14.5728 k = 0.0000 0.0000 0.4103 ( 3400 PWs) bands (ev): -14.3790 -14.3789 -14.2355 -14.2355 -12.4906 -12.4896 -12.4507 -12.4503 -12.2530 -12.2464 -12.2043 -12.1981 -3.5328 -3.5327 -1.0897 -1.0885 -0.9498 -0.9494 -0.5375 -0.5331 -0.4752 -0.4699 0.6397 0.6409 1.8628 1.8637 1.9989 1.9993 2.0052 2.0075 2.3657 2.3684 2.3758 2.3783 2.9472 2.9480 3.4339 3.4413 3.5479 3.5592 3.9544 3.9561 4.1101 4.1128 4.2613 4.2613 4.6291 4.6292 12.8732 12.8738 13.2271 13.2281 14.2673 14.2730 14.4496 14.4520 14.5044 14.5080 k = 0.0000 0.0000 0.4244 ( 3406 PWs) bands (ev): -14.3443 -14.3442 -14.2726 -14.2725 -12.4900 -12.4896 -12.4488 -12.4486 -12.2408 -12.2343 -12.2164 -12.2101 -3.5354 -3.5354 -1.0510 -1.0499 -0.9809 -0.9803 -0.5239 -0.5192 -0.4926 -0.4874 0.6458 0.6465 1.9062 1.9072 1.9795 1.9799 1.9948 1.9960 2.3560 2.3589 2.3593 2.3621 2.9483 2.9487 3.4630 3.4714 3.5202 3.5306 3.9551 3.9560 4.1472 4.1493 4.2229 4.2236 4.6287 4.6288 12.9641 12.9647 13.1417 13.1425 14.3213 14.3267 14.4384 14.4450 14.4571 14.4580 k = 0.0000 0.0000 0.4386 ( 3406 PWs) bands (ev): -14.3088 -14.3088 -14.3087 -14.3087 -12.4897 -12.4897 -12.4481 -12.4481 -12.2287 -12.2287 -12.2222 -12.2222 -3.5363 -3.5363 -1.0147 -1.0147 -1.0138 -1.0138 -0.5089 -0.5089 -0.5039 -0.5039 0.6481 0.6481 1.9459 1.9459 1.9469 1.9469 1.9936 1.9936 2.3532 2.3532 2.3562 2.3562 2.9488 2.9488 3.4918 3.4918 3.5012 3.5012 3.9557 3.9557 4.1849 4.1849 4.1862 4.1862 4.6287 4.6287 13.0538 13.0538 13.0545 13.0545 14.3790 14.3790 14.3843 14.3843 14.4587 14.4587 k = 0.0000 0.0000 0.4386 ( 3406 PWs) bands (ev): -14.3088 -14.3088 -14.3087 -14.3087 -12.4897 -12.4897 -12.4481 -12.4481 -12.2287 -12.2287 -12.2222 -12.2222 -3.5363 -3.5363 -1.0147 -1.0147 -1.0138 -1.0138 -0.5089 -0.5089 -0.5039 -0.5039 0.6481 0.6481 1.9459 1.9459 1.9469 1.9469 1.9936 1.9936 2.3532 2.3532 2.3562 2.3562 2.9488 2.9488 3.4918 3.4918 3.5012 3.5012 3.9557 3.9557 4.1849 4.1849 4.1862 4.1862 4.6287 4.6287 13.0538 13.0538 13.0545 13.0545 14.3790 14.3790 14.3843 14.3843 14.4587 14.4587 k = 0.0125 0.0072 0.4386 ( 3402 PWs) bands (ev): -14.3084 -14.3084 -14.3081 -14.3081 -12.4900 -12.4898 -12.4483 -12.4482 -12.2293 -12.2292 -12.2228 -12.2228 -3.5354 -3.5354 -1.0173 -1.0168 -1.0155 -1.0148 -0.5071 -0.5070 -0.5021 -0.5019 0.6485 0.6486 1.9435 1.9437 1.9439 1.9458 1.9940 1.9954 2.3533 2.3540 2.3568 2.3570 2.9502 2.9506 3.4925 3.4925 3.5018 3.5020 3.9548 3.9555 4.1846 4.1847 4.1863 4.1863 4.6286 4.6288 13.0548 13.0548 13.0555 13.0557 14.3672 14.3733 14.3824 14.3832 14.4690 14.4741 k = 0.0250 0.0144 0.4386 ( 3400 PWs) bands (ev): -14.3074 -14.3072 -14.3062 -14.3062 -12.4909 -12.4905 -12.4488 -12.4486 -12.2313 -12.2312 -12.2242 -12.2242 -3.5330 -3.5329 -1.0252 -1.0240 -1.0193 -1.0177 -0.5020 -0.5015 -0.4968 -0.4963 0.6497 0.6500 1.9366 1.9371 1.9381 1.9409 1.9960 1.9985 2.3533 2.3550 2.3593 2.3602 2.9547 2.9554 3.4943 3.4946 3.5037 3.5042 3.9529 3.9543 4.1832 4.1835 4.1869 4.1871 4.6285 4.6290 13.0577 13.0578 13.0590 13.0594 14.3449 14.3523 14.3837 14.3843 14.4964 14.5032 k = 0.0375 0.0217 0.4386 ( 3396 PWs) bands (ev): -14.3055 -14.3054 -14.3031 -14.3030 -12.4922 -12.4916 -12.4496 -12.4493 -12.2352 -12.2351 -12.2259 -12.2259 -3.5289 -3.5288 -1.0379 -1.0360 -1.0249 -1.0225 -0.4938 -0.4924 -0.4885 -0.4872 0.6517 0.6521 1.9256 1.9265 1.9303 1.9334 1.9984 2.0013 2.3530 2.3553 2.3647 2.3661 2.9623 2.9633 3.4973 3.4982 3.5068 3.5080 3.9500 3.9521 4.1806 4.1811 4.1884 4.1887 4.6285 4.6291 13.0622 13.0624 13.0652 13.0657 14.3209 14.3288 14.3859 14.3869 14.5303 14.5378 k = 0.0500 0.0289 0.4386 ( 3396 PWs) bands (ev): -14.3030 -14.3028 -14.2986 -14.2985 -12.4940 -12.4932 -12.4507 -12.4503 -12.2413 -12.2411 -12.2278 -12.2277 -3.5231 -3.5230 -1.0547 -1.0524 -1.0323 -1.0291 -0.4830 -0.4803 -0.4773 -0.4747 0.6545 0.6550 1.9108 1.9122 1.9215 1.9247 2.0001 2.0030 2.3524 2.3553 2.3728 2.3747 2.9727 2.9740 3.5011 3.5032 3.5111 3.5135 3.9462 3.9490 4.1771 4.1777 4.1903 4.1907 4.6285 4.6293 13.0685 13.0688 13.0740 13.0746 14.2980 14.3060 14.3890 14.3905 14.5677 14.5753 k = 0.0625 0.0361 0.4386 ( 3396 PWs) bands (ev): -14.2998 -14.2995 -14.2929 -14.2928 -12.4963 -12.4953 -12.4522 -12.4517 -12.2494 -12.2492 -12.2298 -12.2297 -3.5157 -3.5156 -1.0751 -1.0724 -1.0411 -1.0374 -0.4700 -0.4665 -0.4627 -0.4594 0.6579 0.6585 1.8927 1.8945 1.9119 1.9152 2.0002 2.0029 2.3515 2.3550 2.3834 2.3859 2.9859 2.9874 3.5056 3.5094 3.5165 3.5206 3.9417 3.9451 4.1727 4.1734 4.1925 4.1929 4.6286 4.6295 13.0765 13.0768 13.0854 13.0862 14.2770 14.2849 14.3931 14.3951 14.6073 14.6149 k = 0.0750 0.0433 0.4386 ( 3394 PWs) bands (ev): -14.2958 -14.2955 -14.2859 -14.2858 -12.4990 -12.4979 -12.4539 -12.4533 -12.2595 -12.2592 -12.2320 -12.2320 -3.5067 -3.5065 -1.0985 -1.0955 -1.0511 -1.0469 -0.4554 -0.4519 -0.4446 -0.4412 0.6618 0.6625 1.8719 1.8741 1.9017 1.9049 1.9987 2.0010 2.3503 2.3543 2.3968 2.3997 3.0014 3.0032 3.5107 3.5163 3.5235 3.5294 3.9365 3.9405 4.1677 4.1683 4.1948 4.1951 4.6286 4.6296 13.0861 13.0864 13.0996 13.1005 14.2581 14.2660 14.3982 14.4006 14.6486 14.6563 k = 0.0875 0.0505 0.4386 ( 3398 PWs) bands (ev): -14.2911 -14.2908 -14.2777 -14.2775 -12.5023 -12.5010 -12.4559 -12.4552 -12.2713 -12.2710 -12.2346 -12.2345 -3.4961 -3.4959 -1.1244 -1.1212 -1.0621 -1.0576 -0.4399 -0.4365 -0.4237 -0.4205 0.6660 0.6669 1.8490 1.8515 1.8907 1.8938 1.9956 1.9975 2.3487 2.3533 2.4128 2.4162 3.0191 3.0211 3.5163 3.5232 3.5325 3.5398 3.9308 3.9353 4.1620 4.1627 4.1968 4.1970 4.6287 4.6298 13.0971 13.0976 13.1165 13.1175 14.2415 14.2494 14.4043 14.4071 14.6914 14.6990 k = 0.1000 0.0577 0.4386 ( 3392 PWs) bands (ev): -14.2858 -14.2854 -14.2682 -14.2680 -12.5060 -12.5045 -12.4582 -12.4574 -12.2850 -12.2846 -12.2374 -12.2373 -3.4839 -3.4837 -1.1523 -1.1490 -1.0738 -1.0690 -0.4240 -0.4205 -0.4006 -0.3975 0.6704 0.6713 1.8246 1.8273 1.8784 1.8813 1.9914 1.9930 2.3468 2.3518 2.4313 2.4352 3.0386 3.0408 3.5224 3.5300 3.5434 3.5516 3.9247 3.9297 4.1559 4.1565 4.1984 4.1986 4.6288 4.6300 13.1097 13.1102 13.1363 13.1374 14.2275 14.2353 14.4112 14.4144 14.7354 14.7429 k = 0.1125 0.0650 0.4386 ( 3388 PWs) bands (ev): -14.2798 -14.2794 -14.2575 -14.2573 -12.5102 -12.5085 -12.4607 -12.4598 -12.3003 -12.2999 -12.2405 -12.2405 -3.4701 -3.4699 -1.1818 -1.1784 -1.0859 -1.0810 -0.4078 -0.4043 -0.3754 -0.3723 0.6747 0.6757 1.7991 1.8020 1.8644 1.8672 1.9871 1.9883 2.3446 2.3500 2.4522 2.4565 3.0596 3.0619 3.5286 3.5368 3.5560 3.5649 3.9183 3.9237 4.1494 4.1499 4.1991 4.1995 4.6290 4.6302 13.1236 13.1242 13.1588 13.1601 14.2160 14.2238 14.4191 14.4227 14.7803 14.7876 k = 0.1250 0.0722 0.4386 ( 3390 PWs) bands (ev): -14.2732 -14.2727 -14.2456 -14.2454 -12.5149 -12.5130 -12.4635 -12.4625 -12.3174 -12.3169 -12.2439 -12.2439 -3.4549 -3.4546 -1.2126 -1.2092 -1.0984 -1.0934 -0.3917 -0.3881 -0.3485 -0.3454 0.6786 0.6797 1.7730 1.7761 1.8482 1.8509 1.9832 1.9841 2.3421 2.3479 2.4751 2.4798 3.0817 3.0841 3.5351 3.5437 3.5700 3.5794 3.9116 3.9175 4.1427 4.1431 4.1989 4.1994 4.6295 4.6307 13.1389 13.1395 13.1843 13.1856 14.2070 14.2147 14.4278 14.4317 14.8258 14.8330 k = 0.1375 0.0794 0.4386 ( 3392 PWs) bands (ev): -14.2660 -14.2655 -14.2325 -14.2322 -12.5200 -12.5179 -12.4665 -12.4654 -12.3360 -12.3354 -12.2476 -12.2475 -3.4381 -3.4377 -1.2445 -1.2410 -1.1110 -1.1060 -0.3759 -0.3721 -0.3200 -0.3168 0.6819 0.6831 1.7468 1.7500 1.8296 1.8322 1.9804 1.9814 2.3393 2.3454 2.4999 2.5050 3.1046 3.1070 3.5416 3.5505 3.5851 3.5950 3.9048 3.9110 4.1357 4.1363 4.1974 4.1982 4.6302 4.6314 13.1554 13.1562 13.2126 13.2140 14.2007 14.2083 14.4373 14.4416 14.8717 14.8787 k = 0.1500 0.0866 0.4386 ( 3400 PWs) bands (ev): -14.2583 -14.2576 -14.2182 -14.2179 -12.5257 -12.5233 -12.4697 -12.4685 -12.3561 -12.3555 -12.2515 -12.2514 -3.4198 -3.4195 -1.2772 -1.2737 -1.1236 -1.1187 -0.3604 -0.3565 -0.2901 -0.2870 0.6842 0.6855 1.7208 1.7242 1.8086 1.8111 1.9792 1.9804 2.3364 2.3428 2.5261 2.5316 3.1279 3.1304 3.5481 3.5573 3.6012 3.6116 3.8978 3.9045 4.1286 4.1295 4.1946 4.1956 4.6314 4.6325 13.1732 13.1740 13.2437 13.2452 14.1969 14.2044 14.4476 14.4521 14.9177 14.9245 k = 0.1625 0.0938 0.4386 ( 3396 PWs) bands (ev): -14.2500 -14.2493 -14.2027 -14.2024 -12.5318 -12.5293 -12.4731 -12.4717 -12.3777 -12.3770 -12.2556 -12.2555 -3.4001 -3.3997 -1.3105 -1.3071 -1.1361 -1.1312 -0.3453 -0.3412 -0.2591 -0.2560 0.6853 0.6866 1.6956 1.6990 1.7854 1.7881 1.9798 1.9813 2.3335 2.3401 2.5535 2.5594 3.1514 3.1539 3.5545 3.5640 3.6181 3.6289 3.8909 3.8979 4.1215 4.1229 4.1903 4.1915 4.6330 4.6342 13.1922 13.1931 13.2776 13.2792 14.1956 14.2031 14.4585 14.4633 14.9637 14.9701 k = 0.1750 0.1010 0.4386 ( 3396 PWs) bands (ev): -14.2411 -14.2404 -14.1861 -14.1858 -12.5384 -12.5357 -12.4766 -12.4751 -12.4006 -12.3999 -12.2599 -12.2598 -3.3791 -3.3786 -1.3443 -1.3409 -1.1483 -1.1436 -0.3307 -0.3265 -0.2272 -0.2242 0.6847 0.6861 1.6714 1.6748 1.7606 1.7633 1.9822 1.9840 2.3306 2.3374 2.5819 2.5882 3.1747 3.1772 3.5608 3.5706 3.6355 3.6469 3.8839 3.8913 4.1143 4.1162 4.1845 4.1860 4.6354 4.6365 13.2124 13.2134 13.3142 13.3159 14.1969 14.2043 14.4701 14.4751 15.0093 15.0154 k = 0.1875 0.1083 0.4386 ( 3388 PWs) bands (ev): -14.2318 -14.2311 -14.1683 -14.1680 -12.5456 -12.5427 -12.4803 -12.4786 -12.4248 -12.4240 -12.2644 -12.2642 -3.3567 -3.3562 -1.3785 -1.3751 -1.1602 -1.1556 -0.3167 -0.3124 -0.1946 -0.1916 0.6822 0.6837 1.6487 1.6520 1.7346 1.7374 1.9862 1.9884 2.3278 2.3348 2.6110 2.6176 3.1976 3.2000 3.5668 3.5769 3.6534 3.6652 3.8770 3.8847 4.1070 4.1096 4.1774 4.1790 4.6385 4.6396 13.2337 13.2349 13.3534 13.3552 14.2006 14.2080 14.4821 14.4873 15.0541 15.0599 k = 0.2000 0.1155 0.4386 ( 3384 PWs) bands (ev): -14.2221 -14.2214 -14.1494 -14.1491 -12.5534 -12.5503 -12.4841 -12.4823 -12.4500 -12.4490 -12.2690 -12.2688 -3.3330 -3.3325 -1.4129 -1.4095 -1.1717 -1.1672 -0.3031 -0.2987 -0.1615 -0.1586 0.6774 0.6789 1.6278 1.6309 1.7079 1.7109 1.9917 1.9943 2.3254 2.3324 2.6406 2.6475 3.2197 3.2221 3.5726 3.5829 3.6713 3.6837 3.8700 3.8781 4.0993 4.1028 4.1693 4.1710 4.6424 4.6435 13.2562 13.2576 13.3952 13.3969 14.2067 14.2140 14.4945 14.4999 15.0980 15.1033 k = 0.2125 0.1227 0.4386 ( 3388 PWs) bands (ev): -14.2121 -14.2112 -14.1295 -14.1291 -12.5619 -12.5587 -12.4887 -12.4869 -12.4753 -12.4741 -12.2737 -12.2735 -3.3081 -3.3076 -1.4474 -1.4440 -1.1827 -1.1784 -0.2900 -0.2855 -0.1281 -0.1254 0.6701 0.6716 1.6088 1.6118 1.6812 1.6842 1.9983 2.0013 2.3235 2.3305 2.6704 2.6776 3.2410 3.2433 3.5780 3.5886 3.6892 3.7020 3.8631 3.8715 4.0909 4.0952 4.1609 4.1627 4.6472 4.6483 13.2799 13.2814 13.4392 13.4411 14.2151 14.2223 14.5072 14.5127 15.1406 15.1454 k = 0.2250 0.1299 0.4386 ( 3384 PWs) bands (ev): -14.2016 -14.2008 -14.1085 -14.1081 -12.5715 -12.5681 -12.5043 -12.5041 -12.4893 -12.4878 -12.2784 -12.2783 -3.2821 -3.2815 -1.4819 -1.4787 -1.1932 -1.1890 -0.2774 -0.2728 -0.0947 -0.0921 0.6601 0.6616 1.5921 1.5948 1.6547 1.6578 2.0057 2.0093 2.3223 2.3293 2.7002 2.7078 3.2611 3.2633 3.5829 3.5938 3.7067 3.7201 3.8561 3.8648 4.0810 4.0864 4.1528 4.1550 4.6530 4.6540 13.3047 13.3064 13.4854 13.4873 14.2256 14.2328 14.5199 14.5255 15.1815 15.1858 k = 0.2375 0.1371 0.4386 ( 3388 PWs) bands (ev): -14.1909 -14.1901 -14.0865 -14.0860 -12.5828 -12.5795 -12.5300 -12.5293 -12.4938 -12.4920 -12.2833 -12.2831 -3.2549 -3.2543 -1.5165 -1.5133 -1.2030 -1.1991 -0.2651 -0.2606 -0.0616 -0.0591 0.6473 0.6487 1.5778 1.5801 1.6291 1.6322 2.0135 2.0177 2.3221 2.3291 2.7300 2.7377 3.2800 3.2820 3.5874 3.5984 3.7235 3.7375 3.8491 3.8580 4.0691 4.0756 4.1461 4.1491 4.6595 4.6606 13.3306 13.3325 13.5336 13.5356 14.2382 14.2453 14.5325 14.5381 15.2203 15.2240 k = 0.2500 0.1443 0.4386 ( 3374 PWs) bands (ev): -14.1800 -14.1792 -14.0635 -14.0630 -12.5976 -12.5947 -12.5538 -12.5531 -12.4975 -12.4957 -12.2881 -12.2879 -3.2268 -3.2262 -1.5510 -1.5478 -1.2123 -1.2086 -0.2532 -0.2486 -0.0289 -0.0266 0.6316 0.6331 1.5659 1.5676 1.6047 1.6077 2.0214 2.0262 2.3233 2.3301 2.7594 2.7674 3.2975 3.2993 3.5912 3.6024 3.7395 3.7540 3.8419 3.8511 4.0550 4.0623 4.1418 4.1457 4.6669 4.6680 13.3577 13.3598 13.5836 13.5856 14.2527 14.2597 14.5449 14.5505 15.2569 15.2599 k = 0.2625 0.1516 0.4386 ( 3382 PWs) bands (ev): -14.1690 -14.1681 -14.0395 -14.0391 -12.6181 -12.6161 -12.5730 -12.5719 -12.5011 -12.4992 -12.2929 -12.2927 -3.1978 -3.1971 -1.5854 -1.5823 -1.2210 -1.2174 -0.2416 -0.2370 0.0031 0.0052 0.6132 0.6146 1.5563 1.5572 1.5820 1.5848 2.0288 2.0344 2.3262 2.3329 2.7884 2.7965 3.3135 3.3150 3.5942 3.6056 3.7543 3.7693 3.8345 3.8440 4.0387 4.0467 4.1401 4.1449 4.6750 4.6761 13.3860 13.3883 13.6351 13.6371 14.2688 14.2757 14.5569 14.5624 15.2905 15.2929 k = 0.2750 0.1588 0.4386 ( 3382 PWs) bands (ev): -14.1578 -14.1569 -14.0147 -14.0142 -12.6444 -12.6432 -12.5877 -12.5859 -12.5045 -12.5026 -12.2977 -12.2975 -3.1679 -3.1672 -1.6196 -1.6165 -1.2290 -1.2257 -0.2301 -0.2256 0.0341 0.0360 0.5922 0.5937 1.5473 1.5491 1.5617 1.5647 2.0353 2.0415 2.3313 2.3377 2.8167 2.8250 3.3279 3.3292 3.5963 3.6078 3.7676 3.7833 3.8268 3.8366 4.0209 4.0295 4.1412 4.1468 4.6837 4.6849 13.4155 13.4180 13.6878 13.6899 14.2865 14.2932 14.5682 14.5736 15.3210 15.3227 k = 0.2875 0.1660 0.4386 ( 3386 PWs) bands (ev): -14.1466 -14.1457 -13.9890 -13.9885 -12.6744 -12.6737 -12.5996 -12.5975 -12.5077 -12.5059 -12.3025 -12.3022 -3.1374 -3.1366 -1.6535 -1.6506 -1.2363 -1.2332 -0.2189 -0.2144 0.0638 0.0656 0.5690 0.5705 1.5348 1.5408 1.5462 1.5515 2.0404 2.0473 2.3390 2.3452 2.8441 2.8525 3.3407 3.3417 3.5974 3.6088 3.7791 3.7954 3.8190 3.8291 4.0024 4.0113 4.1447 4.1509 4.6930 4.6941 13.4461 13.4488 13.7415 13.7436 14.3053 14.3119 14.5788 14.5839 15.3477 15.3490 k = 0.3000 0.1732 0.4386 ( 3382 PWs) bands (ev): -14.1355 -14.1345 -13.9625 -13.9620 -12.7063 -12.7059 -12.6103 -12.6079 -12.5109 -12.5090 -12.3071 -12.3068 -3.1062 -3.1054 -1.6872 -1.6843 -1.2430 -1.2401 -0.2077 -0.2033 0.0920 0.0936 0.5439 0.5454 1.5196 1.5250 1.5418 1.5457 2.0437 2.0512 2.3496 2.3555 2.8705 2.8789 3.3519 3.3524 3.5971 3.6084 3.7880 3.8039 3.8128 3.8221 3.9840 3.9929 4.1505 4.1571 4.7026 4.7037 13.4779 13.4808 13.7959 13.7980 14.3249 14.3314 14.5884 14.5932 15.3699 15.3715 k = 0.3125 0.1804 0.4386 ( 3378 PWs) bands (ev): -14.1244 -14.1235 -13.9353 -13.9348 -12.7395 -12.7392 -12.6204 -12.6179 -12.5138 -12.5120 -12.3116 -12.3113 -3.0746 -3.0738 -1.7206 -1.7177 -1.2491 -1.2464 -0.1966 -0.1922 0.1184 0.1199 0.5174 0.5188 1.5053 1.5103 1.5402 1.5431 2.0450 2.0529 2.3634 2.3689 2.8955 2.9039 3.3614 3.3615 3.5953 3.6063 3.7926 3.7998 3.8167 3.8179 3.9662 3.9752 4.1581 4.1650 4.7125 4.7136 13.5108 13.5139 13.8504 13.8527 14.3451 14.3514 14.5969 14.6013 15.3871 15.3895 k = 0.3250 0.1876 0.4386 ( 3378 PWs) bands (ev): -14.1135 -14.1127 -13.9074 -13.9069 -12.7735 -12.7732 -12.6300 -12.6275 -12.5166 -12.5149 -12.3159 -12.3157 -3.0426 -3.0418 -1.7535 -1.7508 -1.2545 -1.2520 -0.1855 -0.1812 0.1427 0.1441 0.4898 0.4912 1.4932 1.4979 1.5400 1.5423 2.0440 2.0523 2.3804 2.3855 2.9190 2.9273 3.3688 3.3693 3.5918 3.6023 3.7904 3.7918 3.8175 3.8239 3.9498 3.9586 4.1674 4.1743 4.7225 4.7235 13.5448 13.5481 13.9049 13.9071 14.3653 14.3714 14.6044 14.6083 15.3987 15.4020 k = 0.3375 0.1949 0.4386 ( 3380 PWs) bands (ev): -14.1030 -14.1021 -13.8790 -13.8785 -12.8080 -12.8077 -12.6392 -12.6367 -12.5193 -12.5176 -12.3201 -12.3199 -3.0106 -3.0097 -1.7860 -1.7833 -1.2593 -1.2571 -0.1743 -0.1701 0.1648 0.1659 0.4617 0.4631 1.4834 1.4881 1.5410 1.5428 2.0410 2.0494 2.4005 2.4053 2.9405 2.9487 3.3742 3.3754 3.5866 3.5962 3.7832 3.7846 3.8205 3.8293 3.9349 3.9435 4.1779 4.1847 4.7324 4.7335 13.5798 13.5833 13.9587 13.9610 14.3850 14.3909 14.6109 14.6141 15.4039 15.4080 k = 0.3500 0.2021 0.4386 ( 3374 PWs) bands (ev): -14.0927 -14.0919 -13.8501 -13.8496 -12.8427 -12.8424 -12.6481 -12.6457 -12.5217 -12.5201 -12.3241 -12.3239 -2.9785 -2.9776 -1.8178 -1.8153 -1.2636 -1.2615 -0.1630 -0.1590 0.1842 0.1852 0.4337 0.4351 1.4761 1.4807 1.5429 1.5443 2.0361 2.0445 2.4235 2.4279 2.9598 2.9678 3.3777 3.3796 3.5797 3.5881 3.7759 3.7776 3.8238 3.8331 3.9218 3.9299 4.1894 4.1960 4.7422 4.7433 13.6158 13.6195 14.0113 14.0137 14.4036 14.4094 14.6167 14.6191 15.4018 15.4061 k = 0.3625 0.2093 0.4386 ( 3384 PWs) bands (ev): -14.0829 -14.0821 -13.8209 -13.8204 -12.8775 -12.8771 -12.6566 -12.6543 -12.5240 -12.5225 -12.3279 -12.3276 -2.9467 -2.9458 -1.8490 -1.8466 -1.2673 -1.2654 -0.1517 -0.1477 0.2006 0.2015 0.4064 0.4078 1.4714 1.4759 1.5454 1.5465 2.0294 2.0377 2.4491 2.4532 2.9764 2.9840 3.3792 3.3819 3.5716 3.5785 3.7697 3.7711 3.8262 3.8355 3.9102 3.9180 4.2014 4.2076 4.7518 4.7528 13.6527 13.6565 14.0620 14.0646 14.4205 14.4261 14.6220 14.6236 15.3920 15.3959 k = 0.3750 0.2165 0.4386 ( 3380 PWs) bands (ev): -14.0736 -14.0728 -13.7916 -13.7911 -12.9121 -12.9117 -12.6647 -12.6625 -12.5261 -12.5247 -12.3314 -12.3311 -2.9154 -2.9145 -1.8793 -1.8770 -1.2705 -1.2688 -0.1402 -0.1364 0.2136 0.2143 0.3807 0.3821 1.4689 1.4734 1.5483 1.5492 2.0214 2.0295 2.4769 2.4807 2.9899 2.9971 3.3784 3.3819 3.5632 3.5684 3.7649 3.7660 3.8276 3.8366 3.9002 3.9075 4.2136 4.2194 4.7609 4.7619 13.6902 13.6942 14.1099 14.1128 14.4349 14.4406 14.6274 14.6283 15.3755 15.3788 k = 0.3875 0.2237 0.4386 ( 3376 PWs) bands (ev): -14.0648 -14.0641 -13.7622 -13.7617 -12.9463 -12.9459 -12.6722 -12.6702 -12.5279 -12.5267 -12.3346 -12.3344 -2.8849 -2.8840 -1.9086 -1.9064 -1.2733 -1.2718 -0.1286 -0.1250 0.2223 0.2229 0.3578 0.3590 1.4687 1.4730 1.5515 1.5522 2.0123 2.0201 2.5067 2.5102 2.9997 3.0064 3.3753 3.3795 3.5553 3.5589 3.7614 3.7623 3.8281 3.8365 3.8914 3.8982 4.2257 4.2310 4.7695 4.7704 13.7284 13.7324 14.1541 14.1572 14.4466 14.4523 14.6329 14.6343 15.3546 15.3576 k = 0.4000 0.2309 0.4386 ( 3382 PWs) bands (ev): -14.0568 -14.0561 -13.7332 -13.7327 -12.9798 -12.9794 -12.6792 -12.6774 -12.5296 -12.5285 -12.3376 -12.3374 -2.8554 -2.8546 -1.9366 -1.9346 -1.2756 -1.2742 -0.1171 -0.1136 0.2256 0.2262 0.3392 0.3402 1.4703 1.4744 1.5547 1.5553 2.0026 2.0100 2.5380 2.5412 3.0054 3.0115 3.3702 3.3749 3.5488 3.5509 3.7591 3.7601 3.8278 3.8354 3.8837 3.8901 4.2373 4.2421 4.7775 4.7783 13.7667 13.7709 14.1930 14.1965 14.4557 14.4615 14.6395 14.6417 15.3317 15.3348 k = 0.4125 0.2382 0.4386 ( 3390 PWs) bands (ev): -14.0494 -14.0488 -13.7048 -13.7043 -13.0123 -13.0119 -12.6855 -12.6839 -12.5311 -12.5301 -12.3402 -12.3400 -2.8275 -2.8266 -1.9631 -1.9612 -1.2775 -1.2763 -0.1055 -0.1023 0.2224 0.2232 0.3264 0.3272 1.4734 1.4773 1.5578 1.5584 1.9927 1.9995 2.5703 2.5733 3.0065 3.0119 3.3637 3.3685 3.5441 3.5452 3.7578 3.7590 3.8267 3.8336 3.8770 3.8828 4.2483 4.2525 4.7848 4.7855 13.8050 13.8092 14.2250 14.2289 14.4630 14.4687 14.6474 14.6504 15.3087 15.3121 k = 0.4250 0.2454 0.4386 ( 3388 PWs) bands (ev): -14.0429 -14.0424 -13.6774 -13.6769 -13.0432 -13.0428 -12.6912 -12.6897 -12.5324 -12.5315 -12.3425 -12.3424 -2.8015 -2.8007 -1.9875 -1.9859 -1.2790 -1.2780 -0.0941 -0.0911 0.2132 0.2142 0.3195 0.3200 1.4776 1.4812 1.5607 1.5614 1.9829 1.9890 2.6032 2.6060 3.0028 3.0075 3.3565 3.3610 3.5414 3.5418 3.7574 3.7588 3.8251 3.8311 3.8712 3.8765 4.2583 4.2620 4.7913 4.7919 13.8428 13.8470 14.2483 14.2526 14.4702 14.4756 14.6568 14.6601 15.2870 15.2906 k = 0.4375 0.2526 0.4386 ( 3384 PWs) bands (ev): -14.0372 -14.0368 -13.6516 -13.6512 -13.0719 -13.0716 -12.6960 -12.6948 -12.5334 -12.5327 -12.3445 -12.3444 -2.7779 -2.7772 -2.0096 -2.0081 -1.2802 -1.2794 -0.0831 -0.0804 0.2002 0.2014 0.3169 0.3172 1.4824 1.4857 1.5634 1.5641 1.9737 1.9790 2.6361 2.6386 2.9945 2.9985 3.3495 3.3535 3.5401 3.5406 3.7577 3.7591 3.8231 3.8283 3.8664 3.8710 4.2672 4.2703 4.7969 4.7975 13.8794 13.8834 14.2618 14.2663 14.4785 14.4833 14.6669 14.6704 15.2674 15.2709 k = 0.4500 0.2598 0.4386 ( 3380 PWs) bands (ev): -14.0325 -14.0322 -13.6282 -13.6278 -13.0978 -13.0975 -12.7001 -12.6991 -12.5343 -12.5337 -12.3462 -12.3461 -2.7574 -2.7568 -2.0288 -2.0275 -1.2812 -1.2805 -0.0728 -0.0704 0.1861 0.1873 0.3165 0.3167 1.4874 1.4901 1.5658 1.5664 1.9654 1.9699 2.6682 2.6704 2.9822 2.9855 3.3434 3.3467 3.5401 3.5407 3.7583 3.7597 3.8210 3.8252 3.8625 3.8663 4.2748 4.2773 4.8016 4.8020 13.9138 13.9177 14.2659 14.2703 14.4882 14.4921 14.6771 14.6804 15.2504 15.2536 k = 0.4625 0.2670 0.4386 ( 3380 PWs) bands (ev): -14.0288 -14.0285 -13.6081 -13.6078 -13.1198 -13.1195 -12.7032 -12.7025 -12.5350 -12.5345 -12.3475 -12.3474 -2.7405 -2.7400 -2.0445 -2.0435 -1.2818 -1.2814 -0.0637 -0.0617 0.1730 0.1741 0.3170 0.3171 1.4920 1.4942 1.5678 1.5683 1.9586 1.9621 2.6982 2.7001 2.9672 2.9699 3.3386 3.3411 3.5409 3.5415 3.7592 3.7604 3.8191 3.8223 3.8596 3.8625 4.2809 4.2828 4.8053 4.8056 13.9448 13.9482 14.2630 14.2668 14.4982 14.5012 14.6867 14.6894 15.2366 15.2393 k = 0.4750 0.2742 0.4386 ( 3368 PWs) bands (ev): -14.0261 -14.0259 -13.5924 -13.5922 -13.1368 -13.1366 -12.7055 -12.7050 -12.5354 -12.5351 -12.3484 -12.3483 -2.7279 -2.7275 -2.0561 -2.0555 -1.2823 -1.2820 -0.0562 -0.0549 0.1625 0.1633 0.3176 0.3178 1.4958 1.4973 1.5693 1.5697 1.9536 1.9560 2.7240 2.7255 2.9520 2.9539 3.3353 3.3370 3.5420 3.5425 3.7601 3.7610 3.8176 3.8198 3.8576 3.8597 4.2854 4.2867 4.8080 4.8082 13.9704 13.9730 14.2565 14.2595 14.5069 14.5088 14.6947 14.6966 15.2265 15.2284 k = 0.4875 0.2815 0.4386 ( 3372 PWs) bands (ev): -14.0244 -14.0243 -13.5824 -13.5823 -13.1476 -13.1475 -12.7068 -12.7065 -12.5356 -12.5355 -12.3489 -12.3489 -2.7200 -2.7198 -2.0633 -2.0630 -1.2825 -1.2823 -0.0513 -0.0506 0.1558 0.1562 0.3181 0.3182 1.4983 1.4991 1.5703 1.5705 1.9507 1.9519 2.7426 2.7435 2.9400 2.9411 3.3335 3.3344 3.5429 3.5432 3.7609 3.7613 3.8168 3.8179 3.8567 3.8577 4.2883 4.2889 4.8096 4.8097 13.9878 13.9893 14.2506 14.2523 14.5128 14.5138 14.7001 14.7011 15.2204 15.2214 k = 0.5000 0.2887 0.4386 ( 3368 PWs) bands (ev): -14.0238 -14.0238 -13.5789 -13.5789 -13.1513 -13.1513 -12.7072 -12.7072 -12.5357 -12.5357 -12.3491 -12.3491 -2.7173 -2.7173 -2.0656 -2.0656 -1.2825 -1.2825 -0.0493 -0.0493 0.1536 0.1536 0.3183 0.3183 1.4995 1.4995 1.5707 1.5707 1.9502 1.9502 2.7498 2.7498 2.9357 2.9357 3.3332 3.3332 3.5433 3.5433 3.7613 3.7613 3.8169 3.8169 3.8567 3.8567 4.2895 4.2895 4.8102 4.8102 13.9946 13.9946 14.2488 14.2488 14.5152 14.5152 14.7023 14.7023 15.2187 15.2187 k = 0.5000 0.2887 0.4386 ( 3368 PWs) bands (ev): -14.0238 -14.0238 -13.5789 -13.5789 -13.1513 -13.1513 -12.7072 -12.7072 -12.5357 -12.5357 -12.3491 -12.3491 -2.7173 -2.7173 -2.0656 -2.0656 -1.2825 -1.2825 -0.0493 -0.0493 0.1536 0.1536 0.3183 0.3183 1.4995 1.4995 1.5707 1.5707 1.9502 1.9502 2.7498 2.7498 2.9357 2.9357 3.3332 3.3332 3.5433 3.5433 3.7613 3.7613 3.8169 3.8169 3.8567 3.8567 4.2895 4.2895 4.8102 4.8102 13.9946 13.9946 14.2488 14.2488 14.5152 14.5152 14.7023 14.7023 15.2187 15.2187 k = 0.4931 0.3007 0.4386 ( 3372 PWs) bands (ev): -14.0236 -14.0235 -13.5786 -13.5784 -13.1516 -13.1514 -12.7071 -12.7069 -12.5360 -12.5359 -12.3496 -12.3496 -2.7163 -2.7161 -2.0656 -2.0654 -1.2837 -1.2835 -0.0492 -0.0492 0.1531 0.1531 0.3173 0.3174 1.4990 1.5007 1.5708 1.5725 1.9506 1.9506 2.7500 2.7500 2.9342 2.9344 3.3347 3.3348 3.5417 3.5421 3.7621 3.7624 3.8154 3.8163 3.8583 3.8591 4.2895 4.2896 4.8093 4.8094 13.9947 13.9948 14.2493 14.2494 14.5142 14.5147 14.7022 14.7022 15.2177 15.2184 k = 0.4861 0.3127 0.4386 ( 3368 PWs) bands (ev): -14.0228 -14.0226 -13.5777 -13.5773 -13.1523 -13.1519 -12.7066 -12.7063 -12.5370 -12.5366 -12.3512 -12.3510 -2.7132 -2.7129 -2.0654 -2.0649 -1.2870 -1.2867 -0.0490 -0.0489 0.1518 0.1518 0.3144 0.3145 1.4991 1.5024 1.5729 1.5760 1.9519 1.9521 2.7505 2.7507 2.9299 2.9305 3.3390 3.3394 3.5373 3.5382 3.7648 3.7653 3.8124 3.8139 3.8635 3.8648 4.2896 4.2898 4.8067 4.8069 13.9951 13.9953 14.2508 14.2511 14.5120 14.5129 14.7018 14.7019 15.2156 15.2170 k = 0.4792 0.3248 0.4386 ( 3376 PWs) bands (ev): -14.0214 -14.0212 -13.5761 -13.5756 -13.1535 -13.1529 -12.7059 -12.7053 -12.5384 -12.5379 -12.3536 -12.3534 -2.7079 -2.7074 -2.0650 -2.0642 -1.2925 -1.2919 -0.0485 -0.0484 0.1495 0.1496 0.3096 0.3097 1.5000 1.5046 1.5769 1.5813 1.9542 1.9544 2.7515 2.7517 2.9233 2.9241 3.3457 3.3463 3.5307 3.5319 3.7691 3.7698 3.8088 3.8107 3.8714 3.8729 4.2899 4.2902 4.8024 4.8027 13.9958 13.9961 14.2534 14.2538 14.5084 14.5098 14.7012 14.7013 15.2129 15.2150 k = 0.4722 0.3368 0.4386 ( 3372 PWs) bands (ev): -14.0196 -14.0193 -13.5738 -13.5731 -13.1551 -13.1544 -12.7047 -12.7040 -12.5404 -12.5397 -12.3570 -12.3567 -2.7005 -2.6999 -2.0644 -2.0633 -1.2999 -1.2992 -0.0479 -0.0478 0.1464 0.1465 0.3030 0.3032 1.5016 1.5072 1.5829 1.5881 1.9572 1.9575 2.7528 2.7532 2.9146 2.9156 3.3540 3.3548 3.5225 3.5240 3.7746 3.7756 3.8052 3.8072 3.8813 3.8828 4.2903 4.2908 4.7964 4.7969 13.9969 13.9972 14.2569 14.2575 14.5035 14.5053 14.7004 14.7005 15.2102 15.2129 k = 0.4653 0.3488 0.4386 ( 3380 PWs) bands (ev): -14.0172 -14.0168 -13.5709 -13.5700 -13.1572 -13.1563 -12.7033 -12.7024 -12.5430 -12.5420 -12.3613 -12.3609 -2.6911 -2.6903 -2.0637 -2.0624 -1.3094 -1.3085 -0.0470 -0.0469 0.1425 0.1426 0.2948 0.2951 1.5039 1.5102 1.5907 1.5965 1.9610 1.9613 2.7547 2.7552 2.9044 2.9056 3.3628 3.3637 3.5138 3.5155 3.7809 3.7822 3.8019 3.8038 3.8927 3.8943 4.2909 4.2915 4.7887 4.7894 13.9984 13.9988 14.2614 14.2621 14.4975 14.4997 14.6994 14.6995 15.2082 15.2113 k = 0.4583 0.3608 0.4386 ( 3380 PWs) bands (ev): -14.0143 -14.0139 -13.5672 -13.5661 -13.1598 -13.1587 -12.7015 -12.7005 -12.5460 -12.5449 -12.3664 -12.3659 -2.6797 -2.6788 -2.0629 -2.0614 -1.3207 -1.3197 -0.0459 -0.0458 0.1376 0.1377 0.2853 0.2856 1.5067 1.5134 1.6003 1.6063 1.9654 1.9657 2.7572 2.7578 2.8931 2.8945 3.3704 3.3714 3.5060 3.5079 3.7869 3.7887 3.7998 3.8013 3.9055 3.9070 4.2918 4.2925 4.7795 4.7803 14.0005 14.0009 14.2668 14.2676 14.4903 14.4929 14.6983 14.6984 15.2072 15.2108 k = 0.4514 0.3729 0.4386 ( 3374 PWs) bands (ev): -14.0110 -14.0106 -13.5628 -13.5616 -13.1629 -13.1617 -12.6994 -12.6982 -12.5495 -12.5482 -12.3722 -12.3717 -2.6663 -2.6652 -2.0622 -2.0604 -1.3337 -1.3325 -0.0445 -0.0443 0.1320 0.1321 0.2745 0.2749 1.5101 1.5168 1.6115 1.6175 1.9702 1.9705 2.7602 2.7610 2.8812 2.8828 3.3746 3.3755 3.5014 3.5031 3.7895 3.7922 3.8018 3.8024 3.9195 3.9208 4.2930 4.2938 4.7688 4.7697 14.0032 14.0036 14.2729 14.2739 14.4822 14.4852 14.6971 14.6973 15.2075 15.2115 k = 0.4444 0.3849 0.4386 ( 3370 PWs) bands (ev): -14.0073 -14.0068 -13.5576 -13.5562 -13.1667 -13.1653 -12.6971 -12.6956 -12.5534 -12.5519 -12.3787 -12.3781 -2.6511 -2.6498 -2.0617 -2.0596 -1.3482 -1.3469 -0.0427 -0.0425 0.1255 0.1256 0.2628 0.2633 1.5138 1.5203 1.6241 1.6298 1.9753 1.9756 2.7639 2.7648 2.8691 2.8708 3.3733 3.3738 3.5019 3.5031 3.7879 3.7907 3.8084 3.8089 3.9344 3.9355 4.2946 4.2955 4.7566 4.7576 14.0066 14.0071 14.2796 14.2808 14.4731 14.4765 14.6958 14.6961 15.2094 15.2138 k = 0.4375 0.3969 0.4386 ( 3374 PWs) bands (ev): -14.0033 -14.0027 -13.5517 -13.5502 -13.1711 -13.1695 -12.6944 -12.6928 -12.5577 -12.5561 -12.3857 -12.3850 -2.6340 -2.6327 -2.0614 -2.0592 -1.3641 -1.3627 -0.0406 -0.0404 0.1182 0.1184 0.2503 0.2509 1.5178 1.5240 1.6381 1.6433 1.9804 1.9807 2.7684 2.7695 2.8572 2.8590 3.3654 3.3655 3.5081 3.5087 3.7850 3.7877 3.8166 3.8171 3.9500 3.9510 4.2966 4.2976 4.7430 4.7441 14.0108 14.0113 14.2867 14.2882 14.4633 14.4669 14.6946 14.6949 15.2129 15.2175 k = 0.4306 0.4090 0.4386 ( 3370 PWs) bands (ev): -13.9990 -13.9984 -13.5450 -13.5433 -13.1761 -13.1745 -12.6915 -12.6897 -12.5624 -12.5606 -12.3931 -12.3924 -2.6153 -2.6138 -2.0616 -2.0591 -1.3811 -1.3796 -0.0380 -0.0379 0.1103 0.1105 0.2373 0.2379 1.5220 1.5277 1.6532 1.6578 1.9855 1.9857 2.7737 2.7750 2.8458 2.8477 3.3513 3.3517 3.5190 3.5191 3.7817 3.7844 3.8252 3.8256 3.9663 3.9670 4.2992 4.3004 4.7282 4.7293 14.0159 14.0164 14.2941 14.2958 14.4527 14.4566 14.6937 14.6940 15.2179 15.2228 k = 0.4236 0.4210 0.4386 ( 3362 PWs) bands (ev): -13.9945 -13.9938 -13.5375 -13.5357 -13.1820 -13.1802 -12.6883 -12.6863 -12.5674 -12.5654 -12.4009 -12.4002 -2.5949 -2.5933 -2.0625 -2.0598 -1.3989 -1.3973 -0.0350 -0.0349 0.1018 0.1020 0.2240 0.2246 1.5263 1.5314 1.6694 1.6732 1.9901 1.9903 2.7799 2.7813 2.8353 2.8372 3.3327 3.3335 3.5325 3.5330 3.7782 3.7808 3.8339 3.8343 3.9828 3.9834 4.3026 4.3038 4.7121 4.7133 14.0221 14.0226 14.3016 14.3036 14.4415 14.4456 14.6930 14.6934 15.2244 15.2295 k = 0.4167 0.4330 0.4386 ( 3362 PWs) bands (ev): -13.9898 -13.9892 -13.5291 -13.5272 -13.1887 -13.1867 -12.6849 -12.6828 -12.5727 -12.5705 -12.4088 -12.4081 -2.5731 -2.5713 -2.0642 -2.0613 -1.4172 -1.4155 -0.0315 -0.0315 0.0928 0.0930 0.2104 0.2110 1.5305 1.5351 1.6864 1.6895 1.9941 1.9942 2.7871 2.7887 2.8259 2.8278 3.3111 3.3122 3.5477 3.5486 3.7744 3.7770 3.8427 3.8430 3.9994 3.9998 4.3068 4.3081 4.6950 4.6963 14.0294 14.0299 14.3089 14.3111 14.4297 14.4341 14.6928 14.6933 15.2323 15.2376 k = 0.4097 0.4450 0.4386 ( 3372 PWs) bands (ev): -13.9851 -13.9844 -13.5199 -13.5179 -13.1962 -13.1942 -12.6813 -12.6790 -12.5782 -12.5758 -12.4168 -12.4161 -2.5498 -2.5480 -2.0670 -2.0639 -1.4357 -1.4340 -0.0275 -0.0275 0.0835 0.0837 0.1968 0.1974 1.5346 1.5385 1.7042 1.7065 1.9972 1.9972 2.7953 2.7970 2.8179 2.8197 3.2871 3.2884 3.5636 3.5649 3.7703 3.7729 3.8514 3.8516 4.0158 4.0160 4.3120 4.3134 4.6769 4.6782 14.0378 14.0383 14.3156 14.3182 14.4174 14.4221 14.6933 14.6938 15.2413 15.2468 k = 0.4028 0.4571 0.4386 ( 3368 PWs) bands (ev): -13.9803 -13.9797 -13.5098 -13.5076 -13.2047 -13.2026 -12.6776 -12.6751 -12.5838 -12.5813 -12.4247 -12.4240 -2.5254 -2.5233 -2.0712 -2.0680 -1.4541 -1.4523 -0.0230 -0.0230 0.0741 0.0743 0.1832 0.1838 1.5385 1.5419 1.7225 1.7241 1.9989 1.9991 2.8047 2.8059 2.8121 2.8131 3.2614 3.2629 3.5797 3.5812 3.7660 3.7685 3.8600 3.8600 4.0316 4.0316 4.3184 4.3199 4.6580 4.6594 14.0475 14.0479 14.3217 14.3246 14.4048 14.4097 14.6945 14.6951 15.2512 15.2569 k = 0.3958 0.4691 0.4386 ( 3364 PWs) bands (ev): -13.9757 -13.9750 -13.4987 -13.4965 -13.2143 -13.2121 -12.6737 -12.6710 -12.5896 -12.5869 -12.4324 -12.4317 -2.4997 -2.4976 -2.0771 -2.0737 -1.4719 -1.4701 -0.0179 -0.0178 0.0647 0.0649 0.1696 0.1703 1.5421 1.5449 1.7414 1.7423 1.9992 1.9996 2.8060 2.8083 2.8152 2.8179 3.2342 3.2359 3.5954 3.5972 3.7612 3.7637 3.8683 3.8683 4.0464 4.0465 4.3262 4.3278 4.6384 4.6399 14.0585 14.0588 14.3267 14.3299 14.3918 14.3970 14.6967 14.6974 15.2619 15.2677 k = 0.3889 0.4811 0.4386 ( 3360 PWs) bands (ev): -13.9712 -13.9706 -13.4866 -13.4844 -13.2249 -13.2226 -12.6697 -12.6668 -12.5954 -12.5926 -12.4396 -12.4390 -2.4731 -2.4708 -2.0849 -2.0814 -1.4887 -1.4870 -0.0122 -0.0121 0.0556 0.0558 0.1562 0.1568 1.5454 1.5478 1.7607 1.7609 1.9978 1.9985 2.8034 2.8053 2.8270 2.8296 3.2059 3.2076 3.6106 3.6125 3.7561 3.7585 3.8762 3.8763 4.0600 4.0602 4.3354 4.3371 4.6184 4.6198 14.0707 14.0710 14.3305 14.3340 14.3786 14.3841 14.6999 14.7007 15.2731 15.2791 k = 0.3819 0.4932 0.4386 ( 3360 PWs) bands (ev): -13.9669 -13.9664 -13.4736 -13.4713 -13.2366 -13.2343 -12.6656 -12.6626 -12.6012 -12.5983 -12.4464 -12.4458 -2.4456 -2.4432 -2.0950 -2.0914 -1.5042 -1.5026 -0.0060 -0.0058 0.0470 0.0473 0.1428 0.1435 1.5484 1.5503 1.7799 1.7802 1.9946 1.9955 2.8026 2.8042 2.8400 2.8427 3.1766 3.1784 3.6249 3.6270 3.7506 3.7530 3.8837 3.8838 4.0721 4.0725 4.3463 4.3480 4.5980 4.5994 14.0842 14.0844 14.3329 14.3366 14.3653 14.3711 14.7042 14.7049 15.2846 15.2906 k = 0.3750 0.5052 0.4386 ( 3360 PWs) bands (ev): -13.9630 -13.9625 -13.4596 -13.4572 -13.2496 -13.2472 -12.6615 -12.6583 -12.6070 -12.6039 -12.4525 -12.4520 -2.4174 -2.4149 -2.1075 -2.1039 -1.5181 -1.5166 0.0009 0.0012 0.0392 0.0395 0.1296 0.1302 1.5510 1.5525 1.7990 1.7999 1.9893 1.9905 2.8036 2.8049 2.8543 2.8571 3.1465 3.1485 3.6383 3.6406 3.7448 3.7470 3.8906 3.8908 4.0827 4.0830 4.3588 4.3604 4.5774 4.5788 14.0988 14.0988 14.3336 14.3375 14.3520 14.3583 14.7093 14.7101 15.2960 15.3022 k = 0.3681 0.5172 0.4386 ( 3358 PWs) bands (ev): -13.9595 -13.9591 -13.4445 -13.4421 -13.2637 -13.2614 -12.6574 -12.6540 -12.6126 -12.6094 -12.4578 -12.4574 -2.3886 -2.3860 -2.1227 -2.1192 -1.5300 -1.5287 0.0084 0.0087 0.0324 0.0327 0.1166 0.1171 1.5532 1.5543 1.8183 1.8196 1.9819 1.9834 2.8064 2.8074 2.8699 2.8729 3.1158 3.1179 3.6508 3.6532 3.7385 3.7407 3.8968 3.8970 4.0914 4.0918 4.3729 4.3744 4.5568 4.5582 14.1140 14.1142 14.3327 14.3361 14.3391 14.3465 14.7151 14.7159 15.3072 15.3135 k = 0.3611 0.5292 0.4386 ( 3358 PWs) bands (ev): -13.9565 -13.9562 -13.4283 -13.4259 -13.2791 -13.2767 -12.6533 -12.6498 -12.6180 -12.6147 -12.4623 -12.4620 -2.3593 -2.3566 -2.1407 -2.1372 -1.5397 -1.5386 0.0165 0.0169 0.0267 0.0271 0.1036 0.1041 1.5550 1.5558 1.8376 1.8392 1.9723 1.9742 2.8106 2.8115 2.8869 2.8899 3.0848 3.0870 3.6624 3.6648 3.7319 3.7339 3.9021 3.9023 4.0984 4.0988 4.3884 4.3898 4.5364 4.5377 14.1296 14.1300 14.3264 14.3301 14.3309 14.3385 14.7213 14.7220 15.3179 15.3243 k = 0.3542 0.5413 0.4386 ( 3354 PWs) bands (ev): -13.9541 -13.9538 -13.4111 -13.4087 -13.2957 -13.2934 -12.6492 -12.6456 -12.6232 -12.6198 -12.4659 -12.4656 -2.3297 -2.3269 -2.1615 -2.1582 -1.5472 -1.5463 0.0223 0.0225 0.0253 0.0260 0.0908 0.0913 1.5564 1.5570 1.8568 1.8587 1.9607 1.9629 2.8161 2.8166 2.9053 2.9084 3.0538 3.0561 3.6730 3.6755 3.7249 3.7268 3.9065 3.9066 4.1037 4.1040 4.4050 4.4063 4.5163 4.5176 14.1449 14.1454 14.3157 14.3208 14.3269 14.3337 14.7272 14.7278 15.3279 15.3344 k = 0.3472 0.5533 0.4386 ( 3350 PWs) bands (ev): -13.9523 -13.9521 -13.3928 -13.3904 -13.3136 -13.3113 -12.6453 -12.6415 -12.6281 -12.6245 -12.4684 -12.4682 -2.2998 -2.2970 -2.1851 -2.1819 -1.5524 -1.5518 0.0195 0.0199 0.0345 0.0351 0.0783 0.0787 1.5575 1.5578 1.8758 1.8778 1.9470 1.9497 2.8219 2.8222 2.9250 2.9281 3.0233 3.0258 3.6827 3.6853 3.7176 3.7194 3.9097 3.9098 4.1073 4.1075 4.4225 4.4237 4.4966 4.4978 14.1584 14.1590 14.3077 14.3132 14.3219 14.3288 14.7324 14.7328 15.3369 15.3438 k = 0.3403 0.5653 0.4386 ( 3358 PWs) bands (ev): -13.9511 -13.9510 -13.3736 -13.3711 -13.3326 -13.3304 -12.6415 -12.6377 -12.6324 -12.6288 -12.4699 -12.4698 -2.2700 -2.2670 -2.2113 -2.2082 -1.5553 -1.5550 0.0182 0.0184 0.0443 0.0450 0.0661 0.0666 1.5581 1.5582 1.8943 1.8961 1.9314 1.9349 2.8270 2.8271 2.9461 2.9491 2.9943 2.9971 3.6914 3.6942 3.7104 3.7117 3.9116 3.9117 4.1094 4.1095 4.4405 4.4416 4.4774 4.4785 14.1681 14.1686 14.3044 14.3095 14.3157 14.3232 14.7360 14.7362 15.3445 15.3522 k = 0.3333 0.5774 0.4386 ( 3354 PWs) bands (ev): -13.9507 -13.9507 -13.3553 -13.3508 -13.3508 -13.3507 -12.6391 -12.6351 -12.6351 -12.6315 -12.4704 -12.4704 -2.2422 -2.2378 -2.2378 -2.2363 -1.5562 -1.5562 0.0180 0.0180 0.0539 0.0553 0.0553 0.0554 1.5583 1.5583 1.9089 1.9089 1.9177 1.9234 2.8293 2.8293 2.9675 2.9697 2.9697 2.9735 3.6965 3.7005 3.7058 3.7058 3.9123 3.9123 4.1101 4.1101 4.4582 4.4596 4.4596 4.4600 14.1719 14.1719 14.3069 14.3100 14.3100 14.3192 14.7375 14.7375 15.3487 15.3596 k = 0.3333 0.5774 0.4386 ( 3354 PWs) bands (ev): -13.9507 -13.9507 -13.3553 -13.3508 -13.3508 -13.3507 -12.6391 -12.6351 -12.6351 -12.6315 -12.4704 -12.4704 -2.2422 -2.2378 -2.2378 -2.2363 -1.5562 -1.5562 0.0180 0.0180 0.0539 0.0553 0.0553 0.0554 1.5583 1.5583 1.9089 1.9089 1.9177 1.9234 2.8293 2.8293 2.9675 2.9697 2.9697 2.9735 3.6965 3.7005 3.7058 3.7058 3.9123 3.9123 4.1101 4.1101 4.4582 4.4596 4.4596 4.4600 14.1719 14.1719 14.3069 14.3100 14.3100 14.3192 14.7375 14.7375 15.3494 15.3593 k = 0.3262 0.5651 0.4386 ( 3348 PWs) bands (ev): -13.9512 -13.9510 -13.3751 -13.3727 -13.3310 -13.3289 -12.6414 -12.6374 -12.6326 -12.6289 -12.4699 -12.4698 -2.2716 -2.2687 -2.2095 -2.2066 -1.5553 -1.5550 0.0173 0.0178 0.0452 0.0464 0.0656 0.0664 1.5581 1.5582 1.8931 1.8955 1.9323 1.9360 2.8256 2.8257 2.9487 2.9520 2.9928 2.9958 3.6914 3.6941 3.7107 3.7117 3.9116 3.9117 4.1094 4.1095 4.4406 4.4413 4.4776 4.4784 14.1678 14.1686 14.3002 14.3056 14.3204 14.3268 14.7358 14.7360 15.3470 15.3547 k = 0.3191 0.5528 0.4386 ( 3354 PWs) bands (ev): -13.9524 -13.9522 -13.3980 -13.3958 -13.3081 -13.3061 -12.6445 -12.6404 -12.6289 -12.6251 -12.4684 -12.4682 -2.3051 -2.3024 -2.1794 -2.1764 -1.5527 -1.5521 0.0131 0.0141 0.0416 0.0432 0.0769 0.0778 1.5575 1.5577 1.8721 1.8751 1.9500 1.9533 2.8125 2.8127 2.9383 2.9420 3.0183 3.0211 3.6831 3.6853 3.7180 3.7193 3.9095 3.9097 4.1075 4.1078 4.4230 4.4235 4.4961 4.4966 14.1574 14.1589 14.2915 14.2976 14.3388 14.3440 14.7304 14.7309 15.3432 15.3515 k = 0.3121 0.5405 0.4386 ( 3358 PWs) bands (ev): -13.9546 -13.9542 -13.4220 -13.4199 -13.2842 -13.2822 -12.6472 -12.6431 -12.6250 -12.6212 -12.4659 -12.4657 -2.3403 -2.3378 -2.1496 -2.1466 -1.5484 -1.5476 0.0042 0.0054 0.0454 0.0471 0.0885 0.0895 1.5566 1.5568 1.8496 1.8530 1.9674 1.9704 2.7901 2.7904 2.9371 2.9411 3.0450 3.0477 3.6742 3.6762 3.7255 3.7267 3.9062 3.9066 4.1046 4.1050 4.4060 4.4063 4.5140 4.5144 14.1424 14.1445 14.2822 14.2886 14.3618 14.3663 14.7210 14.7218 15.3430 15.3517 k = 0.3050 0.5282 0.4386 ( 3362 PWs) bands (ev): -13.9575 -13.9571 -13.4470 -13.4450 -13.2593 -13.2573 -12.6494 -12.6452 -12.6211 -12.6173 -12.4625 -12.4623 -2.3769 -2.3746 -2.1202 -2.1171 -1.5427 -1.5416 -0.0070 -0.0058 0.0541 0.0557 0.1003 0.1014 1.5553 1.5556 1.8259 1.8296 1.9842 1.9870 2.7614 2.7619 2.9418 2.9460 3.0729 3.0753 3.6649 3.6668 3.7330 3.7341 3.9018 3.9023 4.1007 4.1013 4.3896 4.3896 4.5311 4.5314 14.1242 14.1268 14.2723 14.2788 14.3876 14.3917 14.7075 14.7085 15.3456 15.3546 k = 0.2979 0.5159 0.4386 ( 3366 PWs) bands (ev): -13.9613 -13.9608 -13.4729 -13.4710 -13.2334 -13.2315 -12.6510 -12.6468 -12.6170 -12.6133 -12.4583 -12.4581 -2.4148 -2.4126 -2.0912 -2.0881 -1.5358 -1.5344 -0.0190 -0.0177 0.0661 0.0677 0.1122 0.1133 1.5537 1.5540 1.8014 1.8054 2.0004 2.0030 2.7292 2.7298 2.9493 2.9538 3.1017 3.1038 3.6555 3.6572 3.7406 3.7416 3.8965 3.8970 4.0961 4.0968 4.3733 4.3736 4.5473 4.5475 14.1037 14.1066 14.2618 14.2684 14.4150 14.4188 14.6899 14.6911 15.3506 15.3599 k = 0.2908 0.5036 0.4386 ( 3364 PWs) bands (ev): -13.9660 -13.9653 -13.4996 -13.4977 -13.2066 -13.2049 -12.6520 -12.6478 -12.6129 -12.6092 -12.4533 -12.4532 -2.4536 -2.4515 -2.0626 -2.0596 -1.5278 -1.5262 -0.0313 -0.0299 0.0808 0.0823 0.1239 0.1250 1.5518 1.5520 1.7763 1.7804 2.0160 2.0184 2.6951 2.6959 2.9577 2.9626 3.1313 3.1332 3.6458 3.6475 3.7483 3.7491 3.8904 3.8911 4.0907 4.0916 4.3575 4.3580 4.5625 4.5625 14.0813 14.0844 14.2505 14.2571 14.4430 14.4467 14.6686 14.6701 15.3577 15.3673 k = 0.2837 0.4914 0.4386 ( 3360 PWs) bands (ev): -13.9715 -13.9707 -13.5269 -13.5251 -13.1790 -13.1774 -12.6523 -12.6481 -12.6086 -12.6050 -12.4478 -12.4476 -2.4931 -2.4912 -2.0345 -2.0316 -1.5189 -1.5170 -0.0436 -0.0421 0.0980 0.0995 0.1353 0.1365 1.5497 1.5498 1.7508 1.7552 2.0311 2.0332 2.6600 2.6608 2.9661 2.9713 3.1616 3.1632 3.6360 3.6376 3.7561 3.7568 3.8838 3.8845 4.0846 4.0858 4.3419 4.3428 4.5763 4.5764 14.0572 14.0605 14.2382 14.2448 14.4709 14.4745 14.6443 14.6460 15.3664 15.3763 k = 0.2766 0.4791 0.4386 ( 3368 PWs) bands (ev): -13.9777 -13.9769 -13.5547 -13.5531 -13.1507 -13.1491 -12.6521 -12.6479 -12.6041 -12.6006 -12.4417 -12.4415 -2.5332 -2.5313 -2.0069 -2.0040 -1.5092 -1.5071 -0.0559 -0.0543 0.1175 0.1190 0.1462 0.1475 1.5472 1.5472 1.7254 1.7299 2.0455 2.0473 2.6245 2.6253 2.9736 2.9792 3.1924 3.1936 3.6261 3.6275 3.7642 3.7648 3.8769 3.8777 4.0781 4.0795 4.3265 4.3277 4.5888 4.5890 14.0316 14.0350 14.2246 14.2311 14.4980 14.5016 14.6175 14.6195 15.3762 15.3862 k = 0.2695 0.4668 0.4386 ( 3376 PWs) bands (ev): -13.9847 -13.9838 -13.5831 -13.5815 -13.1216 -13.1202 -12.6512 -12.6470 -12.5996 -12.5962 -12.4351 -12.4349 -2.5735 -2.5718 -1.9798 -1.9769 -1.4988 -1.4965 -0.0680 -0.0663 0.1392 0.1408 0.1564 0.1577 1.5444 1.5444 1.7003 1.7048 2.0593 2.0608 2.5887 2.5895 2.9799 2.9858 3.2235 3.2243 3.6161 3.6174 3.7726 3.7730 3.8698 3.8706 4.0711 4.0727 4.3112 4.3128 4.5999 4.6003 14.0046 14.0080 14.2092 14.2155 14.5236 14.5273 14.5891 14.5915 15.3864 15.3964 k = 0.2624 0.4545 0.4386 ( 3380 PWs) bands (ev): -13.9925 -13.9915 -13.6118 -13.6103 -13.0920 -13.0906 -12.6497 -12.6455 -12.5948 -12.5915 -12.4281 -12.4280 -2.6141 -2.6125 -1.9531 -1.9503 -1.4879 -1.4854 -0.0801 -0.0782 0.1628 0.1645 0.1658 0.1670 1.5413 1.5415 1.6758 1.6804 2.0726 2.0738 2.5530 2.5538 2.9846 2.9909 3.2545 3.2550 3.6060 3.6072 3.7811 3.7814 3.8628 3.8636 4.0638 4.0657 4.2961 4.2980 4.6097 4.6101 13.9762 13.9797 14.1915 14.1975 14.5469 14.5508 14.5604 14.5631 15.3968 15.4067 k = 0.2553 0.4422 0.4386 ( 3380 PWs) bands (ev): -14.0009 -13.9998 -13.6408 -13.6394 -13.0617 -13.0604 -12.6476 -12.6435 -12.5899 -12.5867 -12.4208 -12.4207 -2.6548 -2.6532 -1.9268 -1.9240 -1.4764 -1.4737 -0.0919 -0.0899 0.1736 0.1750 0.1887 0.1902 1.5380 1.5383 1.6523 1.6570 2.0854 2.0862 2.5176 2.5184 2.9874 2.9940 3.2853 3.2853 3.5959 3.5971 3.7897 3.7900 3.8560 3.8567 4.0563 4.0585 4.2811 4.2835 4.6180 4.6186 13.9467 13.9501 14.1710 14.1766 14.5311 14.5345 14.5684 14.5722 15.4069 15.4166 k = 0.2482 0.4299 0.4386 ( 3384 PWs) bands (ev): -14.0099 -14.0088 -13.6699 -13.6686 -13.0310 -13.0298 -12.6449 -12.6408 -12.5849 -12.5818 -12.4133 -12.4132 -2.6953 -2.6939 -1.9008 -1.8981 -1.4644 -1.4616 -0.1036 -0.1015 0.1800 0.1815 0.2160 0.2175 1.5346 1.5350 1.6303 1.6349 2.0977 2.0981 2.4825 2.4833 2.9882 2.9951 3.3150 3.3154 3.5860 3.5872 3.7982 3.7985 3.8496 3.8500 4.0487 4.0512 4.2664 4.2692 4.6250 4.6256 13.9159 13.9193 14.1471 14.1522 14.5035 14.5073 14.5863 14.5902 15.4165 15.4259 k = 0.2411 0.4177 0.4386 ( 3384 PWs) bands (ev): -14.0195 -14.0184 -13.6991 -13.6979 -12.9998 -12.9988 -12.6416 -12.6376 -12.5798 -12.5768 -12.4055 -12.4054 -2.7356 -2.7343 -1.8750 -1.8725 -1.4520 -1.4491 -0.1151 -0.1128 0.1846 0.1861 0.2447 0.2462 1.5310 1.5316 1.6100 1.6145 2.1095 2.1096 2.4480 2.4487 2.9869 2.9941 3.3436 3.3443 3.5763 3.5776 3.8062 3.8067 3.8438 3.8438 4.0412 4.0440 4.2522 4.2554 4.6306 4.6313 13.8841 13.8874 14.1194 14.1240 14.4774 14.4818 14.6009 14.6050 15.4255 15.4344 k = 0.2340 0.4054 0.4386 ( 3382 PWs) bands (ev): -14.0296 -14.0285 -13.7284 -13.7272 -12.9683 -12.9674 -12.6377 -12.6339 -12.5745 -12.5716 -12.3976 -12.3975 -2.7757 -2.7744 -1.8494 -1.8471 -1.4393 -1.4362 -0.1264 -0.1240 0.1870 0.1885 0.2747 0.2762 1.5275 1.5283 1.5918 1.5962 2.1207 2.1210 2.4141 2.4148 2.9835 2.9908 3.3704 3.3714 3.5673 3.5687 3.8133 3.8141 3.8383 3.8389 4.0338 4.0370 4.2385 4.2422 4.6350 4.6357 13.8512 13.8546 14.0878 14.0920 14.4533 14.4583 14.6120 14.6163 15.4336 15.4418 k = 0.2270 0.3931 0.4386 ( 3390 PWs) bands (ev): -14.0402 -14.0390 -13.7575 -13.7564 -12.9365 -12.9357 -12.6334 -12.6296 -12.5691 -12.5663 -12.3896 -12.3895 -2.8153 -2.8140 -1.8240 -1.8217 -1.4263 -1.4230 -0.1375 -0.1349 0.1871 0.1886 0.3057 0.3072 1.5240 1.5250 1.5761 1.5804 2.1315 2.1321 2.3810 2.3815 2.9778 2.9853 3.3946 3.3958 3.5594 3.5611 3.8182 3.8192 3.8347 3.8358 4.0269 4.0305 4.2257 4.2298 4.6381 4.6390 13.8175 13.8208 14.0525 14.0562 14.4312 14.4367 14.6197 14.6241 15.4408 15.4481 k = 0.2199 0.3808 0.4386 ( 3390 PWs) bands (ev): -14.0511 -14.0500 -13.7864 -13.7854 -12.9046 -12.9039 -12.6286 -12.6249 -12.5636 -12.5609 -12.3815 -12.3814 -2.8544 -2.8532 -1.7986 -1.7965 -1.4130 -1.4096 -0.1484 -0.1457 0.1844 0.1860 0.3373 0.3388 1.5207 1.5219 1.5632 1.5674 2.1419 2.1429 2.3487 2.3492 2.9699 2.9775 3.4149 3.4160 3.5536 3.5559 3.8190 3.8193 3.8356 3.8363 4.0205 4.0245 4.2141 4.2185 4.6402 4.6411 13.7831 13.7863 14.0138 14.0171 14.4109 14.4168 14.6242 14.6286 15.4468 15.4530 k = 0.2128 0.3685 0.4386 ( 3386 PWs) bands (ev): -14.0625 -14.0613 -13.8151 -13.8142 -12.8726 -12.8721 -12.6232 -12.6197 -12.5581 -12.5555 -12.3734 -12.3733 -2.8929 -2.8918 -1.7731 -1.7711 -1.3994 -1.3959 -0.1592 -0.1563 0.1789 0.1804 0.3694 0.3708 1.5178 1.5192 1.5534 1.5574 2.1521 2.1535 2.3174 2.3177 2.9598 2.9675 3.4296 3.4302 3.5512 3.5546 3.8152 3.8162 3.8394 3.8397 4.0148 4.0193 4.2039 4.2086 4.6413 4.6422 13.7481 13.7511 13.9723 13.9752 14.3920 14.3983 14.6255 14.6301 15.4510 15.4560 k = 0.2057 0.3562 0.4386 ( 3390 PWs) bands (ev): -14.0740 -14.0729 -13.8435 -13.8426 -12.8406 -12.8402 -12.6175 -12.6141 -12.5525 -12.5500 -12.3653 -12.3652 -2.9308 -2.9298 -1.7475 -1.7457 -1.3856 -1.3819 -0.1698 -0.1668 0.1703 0.1719 0.4015 0.4029 1.5153 1.5170 1.5469 1.5508 2.1621 2.1639 2.2870 2.2873 2.9477 2.9554 3.4369 3.4370 3.5536 3.5582 3.8097 3.8119 3.8426 3.8439 4.0102 4.0151 4.1953 4.2003 4.6416 4.6426 13.7125 13.7155 13.9285 13.9311 14.3742 14.3808 14.6241 14.6288 15.4526 15.4563 k = 0.1986 0.3440 0.4386 ( 3398 PWs) bands (ev): -14.0858 -14.0847 -13.8715 -13.8706 -12.8087 -12.8085 -12.6112 -12.6081 -12.5469 -12.5445 -12.3572 -12.3572 -2.9680 -2.9670 -1.7218 -1.7201 -1.3715 -1.3677 -0.1803 -0.1772 0.1586 0.1602 0.4333 0.4348 1.5137 1.5155 1.5438 1.5475 2.1719 2.1740 2.2578 2.2580 2.9334 2.9412 3.4361 3.4369 3.5606 3.5664 3.8034 3.8069 3.8450 3.8474 4.0068 4.0121 4.1887 4.1938 4.6412 4.6422 13.6767 13.6795 13.8830 13.8855 14.3572 14.3640 14.6203 14.6250 15.4505 15.4531 k = 0.1915 0.3317 0.4386 ( 3400 PWs) bands (ev): -14.0978 -14.0966 -13.8990 -13.8982 -12.7771 -12.7771 -12.6046 -12.6016 -12.5413 -12.5390 -12.3492 -12.3492 -3.0044 -3.0035 -1.6958 -1.6943 -1.3572 -1.3533 -0.1907 -0.1874 0.1438 0.1454 0.4646 0.4660 1.5129 1.5150 1.5442 1.5477 2.1816 2.1840 2.2298 2.2299 2.9173 2.9250 3.4294 3.4308 3.5704 3.5772 3.7962 3.8010 3.8466 3.8502 4.0048 4.0105 4.1840 4.1892 4.6402 4.6412 13.6408 13.6434 13.8365 13.8388 14.3407 14.3476 14.6145 14.6192 15.4439 15.4455 k = 0.1844 0.3194 0.4386 ( 3396 PWs) bands (ev): -14.1099 -14.1087 -13.9260 -13.9252 -12.7461 -12.7459 -12.5974 -12.5947 -12.5357 -12.5335 -12.3413 -12.3413 -3.0400 -3.0391 -1.6694 -1.6681 -1.3427 -1.3387 -0.2010 -0.1976 0.1260 0.1276 0.4948 0.4963 1.5134 1.5156 1.5480 1.5514 2.1907 2.1934 2.2034 2.2035 2.8993 2.9068 3.4187 3.4204 3.5810 3.5885 3.7879 3.7939 3.8476 3.8523 4.0044 4.0104 4.1813 4.1864 4.6389 4.6398 13.6048 13.6074 13.7893 13.7915 14.3245 14.3315 14.6069 14.6117 15.4319 15.4330 k = 0.1773 0.3071 0.4386 ( 3394 PWs) bands (ev): -14.1219 -14.1208 -13.9524 -13.9517 -12.7158 -12.7153 -12.5896 -12.5873 -12.5301 -12.5280 -12.3335 -12.3335 -3.0746 -3.0738 -1.6428 -1.6416 -1.3280 -1.3240 -0.2113 -0.2078 0.1053 0.1069 0.5237 0.5252 1.5152 1.5175 1.5551 1.5584 2.1769 2.1770 2.2012 2.2042 2.8795 2.8869 3.4052 3.4071 3.5908 3.5988 3.7785 3.7855 3.8483 3.8541 4.0058 4.0119 4.1804 4.1854 4.6373 4.6382 13.5690 13.5715 13.7419 13.7441 14.3087 14.3157 14.5979 14.6027 15.4144 15.4153 k = 0.1702 0.2948 0.4386 ( 3390 PWs) bands (ev): -14.1340 -14.1329 -13.9782 -13.9775 -12.6864 -12.6856 -12.5811 -12.5792 -12.5246 -12.5226 -12.3259 -12.3258 -3.1083 -3.1075 -1.6157 -1.6147 -1.3132 -1.3090 -0.2217 -0.2180 0.0819 0.0836 0.5510 0.5525 1.5186 1.5211 1.5654 1.5686 2.1528 2.1530 2.2105 2.2139 2.8581 2.8653 3.3897 3.3917 3.5988 3.6072 3.7677 3.7755 3.8492 3.8559 4.0089 4.0151 4.1811 4.1858 4.6356 4.6364 13.5336 13.5359 13.6947 13.6968 14.2932 14.3003 14.5877 14.5925 15.3915 15.3926 k = 0.1631 0.2825 0.4386 ( 3378 PWs) bands (ev): -14.1460 -14.1449 -14.0032 -14.0026 -12.6586 -12.6572 -12.5714 -12.5701 -12.5192 -12.5172 -12.3184 -12.3184 -3.1411 -3.1403 -1.5882 -1.5873 -1.2981 -1.2939 -0.2321 -0.2283 0.0561 0.0579 0.5762 0.5777 1.5239 1.5266 1.5787 1.5817 2.1301 2.1303 2.2200 2.2236 2.8351 2.8422 3.3725 3.3747 3.6048 3.6134 3.7556 3.7639 3.8505 3.8578 4.0139 4.0199 4.1830 4.1874 4.6339 4.6347 13.4986 13.5008 13.6481 13.6501 14.2782 14.2853 14.5767 14.5815 15.3640 15.3655 k = 0.1560 0.2702 0.4386 ( 3382 PWs) bands (ev): -14.1579 -14.1568 -14.0276 -14.0270 -12.6330 -12.6310 -12.5600 -12.5593 -12.5138 -12.5119 -12.3112 -12.3111 -3.1727 -3.1720 -1.5602 -1.5596 -1.2830 -1.2787 -0.2426 -0.2388 0.0283 0.0301 0.5990 0.6006 1.5312 1.5340 1.5945 1.5974 2.1088 2.1091 2.2294 2.2333 2.8108 2.8176 3.3540 3.3563 3.6085 3.6170 3.7423 3.7509 3.8523 3.8601 4.0204 4.0262 4.1857 4.1898 4.6323 4.6329 13.4642 13.4663 13.6021 13.6041 14.2639 14.2710 14.5649 14.5697 15.3326 15.3346 k = 0.1489 0.2580 0.4386 ( 3378 PWs) bands (ev): -14.1696 -14.1686 -14.0511 -14.0506 -12.6107 -12.6080 -12.5459 -12.5458 -12.5086 -12.5068 -12.3041 -12.3040 -3.2033 -3.2026 -1.5318 -1.5313 -1.2677 -1.2633 -0.2534 -0.2494 -0.0013 0.0006 0.6194 0.6209 1.5407 1.5437 1.6127 1.6154 2.0890 2.0895 2.2388 2.2429 2.7852 2.7918 3.3342 3.3366 3.6099 3.6183 3.7281 3.7367 3.8548 3.8628 4.0283 4.0337 4.1890 4.1927 4.6309 4.6314 13.4307 13.4326 13.5572 13.5592 14.2504 14.2575 14.5527 14.5574 15.2978 15.3004 k = 0.1418 0.2457 0.4386 ( 3386 PWs) bands (ev): -14.1810 -14.1801 -14.0739 -14.0734 -12.5927 -12.5893 -12.5290 -12.5281 -12.5033 -12.5017 -12.2972 -12.2972 -3.2328 -3.2321 -1.5029 -1.5026 -1.2523 -1.2478 -0.2643 -0.2603 -0.0323 -0.0303 0.6369 0.6385 1.5526 1.5558 1.6327 1.6353 2.0709 2.0714 2.2482 2.2525 2.7585 2.7649 3.3135 3.3159 3.6092 3.6174 3.7131 3.7216 3.8580 3.8660 4.0373 4.0423 4.1925 4.1958 4.6298 4.6301 13.3980 13.3998 13.5135 13.5154 14.2379 14.2450 14.5401 14.5448 15.2603 15.2635 k = 0.1348 0.2334 0.4386 ( 3394 PWs) bands (ev): -14.1922 -14.1913 -14.0957 -14.0953 -12.5786 -12.5751 -12.5088 -12.5079 -12.4977 -12.4964 -12.2906 -12.2906 -3.2611 -3.2605 -1.4736 -1.4735 -1.2368 -1.2323 -0.2756 -0.2715 -0.0644 -0.0623 0.6516 0.6532 1.5669 1.5702 1.6543 1.6567 2.0545 2.0551 2.2576 2.2620 2.7309 2.7370 3.2918 3.2943 3.6067 3.6146 3.6975 3.7059 3.8617 3.8698 4.0472 4.0516 4.1960 4.1989 4.6288 4.6290 13.3663 13.3680 13.4711 13.4730 14.2266 14.2338 14.5274 14.5320 15.2206 15.2244 k = 0.1277 0.2211 0.4386 ( 3390 PWs) bands (ev): -14.2031 -14.2022 -14.1167 -14.1163 -12.5675 -12.5640 -12.4949 -12.4935 -12.4841 -12.4831 -12.2843 -12.2842 -3.2882 -3.2876 -1.4440 -1.4439 -1.2212 -1.2167 -0.2872 -0.2830 -0.0972 -0.0950 0.6635 0.6651 1.5836 1.5870 1.6769 1.6793 2.0398 2.0404 2.2669 2.2714 2.7025 2.7084 3.2693 3.2718 3.6026 3.6101 3.6817 3.6898 3.8660 3.8740 4.0576 4.0615 4.1993 4.2018 4.6282 4.6282 13.3358 13.3373 13.4303 13.4322 14.2168 14.2240 14.5147 14.5192 15.1791 15.1834 k = 0.1206 0.2088 0.4386 ( 3392 PWs) bands (ev): -14.2136 -14.2128 -14.1367 -14.1363 -12.5582 -12.5548 -12.4897 -12.4882 -12.4611 -12.4600 -12.2782 -12.2781 -3.3140 -3.3135 -1.4141 -1.4138 -1.2057 -1.2011 -0.2992 -0.2950 -0.1304 -0.1281 0.6726 0.6741 1.6026 1.6060 1.7003 1.7026 2.0270 2.0276 2.2760 2.2806 2.6737 2.6793 3.2461 3.2487 3.5971 3.6042 3.6658 3.6736 3.8709 3.8787 4.0684 4.0716 4.2021 4.2043 4.6276 4.6278 13.3065 13.3079 13.3912 13.3931 14.2086 14.2158 14.5022 14.5066 15.1361 15.1409 k = 0.1135 0.1965 0.4386 ( 3396 PWs) bands (ev): -14.2238 -14.2230 -14.1557 -14.1554 -12.5500 -12.5469 -12.4852 -12.4838 -12.4375 -12.4364 -12.2724 -12.2723 -3.3386 -3.3381 -1.3839 -1.3835 -1.1901 -1.1856 -0.3116 -0.3074 -0.1637 -0.1614 0.6791 0.6806 1.6236 1.6271 1.7240 1.7263 2.0161 2.0167 2.2850 2.2897 2.6446 2.6498 3.2224 3.2250 3.5907 3.5973 3.6499 3.6574 3.8761 3.8837 4.0793 4.0819 4.2045 4.2063 4.6273 4.6277 13.2786 13.2799 13.3539 13.3557 14.2022 14.2094 14.4899 14.4941 15.0921 15.0973 k = 0.1064 0.1843 0.4386 ( 3396 PWs) bands (ev): -14.2335 -14.2327 -14.1738 -14.1735 -12.5427 -12.5398 -12.4809 -12.4796 -12.4143 -12.4134 -12.2669 -12.2668 -3.3619 -3.3614 -1.3534 -1.3529 -1.1747 -1.1701 -0.3245 -0.3203 -0.1969 -0.1944 0.6831 0.6846 1.6464 1.6499 1.7476 1.7498 2.0071 2.0076 2.2938 2.2984 2.6154 2.6203 3.1982 3.2008 3.5834 3.5895 3.6343 3.6414 3.8818 3.8891 4.0901 4.0921 4.2062 4.2077 4.6272 4.6277 13.2521 13.2532 13.3185 13.3203 14.1977 14.2050 14.4779 14.4820 15.0471 15.0528 k = 0.0993 0.1720 0.4386 ( 3392 PWs) bands (ev): -14.2427 -14.2420 -14.1908 -14.1905 -12.5360 -12.5333 -12.4769 -12.4756 -12.3919 -12.3910 -12.2617 -12.2616 -3.3838 -3.3834 -1.3229 -1.3222 -1.1593 -1.1548 -0.3379 -0.3337 -0.2296 -0.2271 0.6851 0.6865 1.6708 1.6743 1.7706 1.7728 2.0002 2.0006 2.3023 2.3069 2.5864 2.5910 3.1739 3.1765 3.5755 3.5812 3.6190 3.6258 3.8877 3.8948 4.1007 4.1022 4.2072 4.2084 4.6272 4.6280 13.2270 13.2281 13.2851 13.2868 14.1953 14.2026 14.4664 14.4703 15.0016 15.0077 k = 0.0922 0.1597 0.4386 ( 3388 PWs) bands (ev): -14.2514 -14.2507 -14.2067 -14.2064 -12.5298 -12.5273 -12.4731 -12.4719 -12.3705 -12.3697 -12.2568 -12.2567 -3.4044 -3.4040 -1.2923 -1.2915 -1.1441 -1.1396 -0.3518 -0.3476 -0.2616 -0.2590 0.6852 0.6866 1.6963 1.6998 1.7926 1.7949 1.9953 1.9955 2.3103 2.3149 2.5579 2.5622 3.1496 3.1521 3.5672 3.5725 3.6043 3.6106 3.8939 3.9007 4.1110 4.1121 4.2076 4.2085 4.6274 4.6282 13.2035 13.2045 13.2538 13.2554 14.1951 14.2025 14.4553 14.4591 14.9558 14.9622 k = 0.0851 0.1474 0.4386 ( 3384 PWs) bands (ev): -14.2596 -14.2590 -14.2216 -14.2213 -12.5240 -12.5218 -12.4695 -12.4684 -12.3502 -12.3495 -12.2522 -12.2522 -3.4235 -3.4232 -1.2619 -1.2609 -1.1292 -1.1247 -0.3662 -0.3621 -0.2927 -0.2900 0.6839 0.6852 1.7226 1.7260 1.8133 1.8156 1.9924 1.9925 2.3179 2.3224 2.5302 2.5341 3.1255 3.1280 3.5588 3.5636 3.5901 3.5960 3.9003 3.9067 4.1210 4.1215 4.2073 4.2080 4.6276 4.6286 13.1817 13.1826 13.2246 13.2262 14.1971 14.2046 14.4449 14.4485 14.9099 14.9166 k = 0.0780 0.1351 0.4386 ( 3392 PWs) bands (ev): -14.2672 -14.2666 -14.2353 -14.2351 -12.5187 -12.5167 -12.4662 -12.4652 -12.3312 -12.3306 -12.2480 -12.2479 -3.4413 -3.4409 -1.2318 -1.2307 -1.1146 -1.1102 -0.3811 -0.3770 -0.3226 -0.3199 0.6814 0.6826 1.7493 1.7527 1.8322 1.8348 1.9913 1.9916 2.3249 2.3292 2.5036 2.5071 3.1018 3.1042 3.5503 3.5546 3.5766 3.5821 3.9067 3.9128 4.1304 4.1306 4.2064 4.2068 4.6278 4.6289 13.1614 13.1622 13.1976 13.1991 14.2016 14.2091 14.4352 14.4385 14.8641 14.8710 k = 0.0709 0.1228 0.4386 ( 3388 PWs) bands (ev): -14.2743 -14.2737 -14.2479 -14.2477 -12.5139 -12.5120 -12.4632 -12.4623 -12.3135 -12.3130 -12.2441 -12.2440 -3.4575 -3.4572 -1.2022 -1.2010 -1.1004 -1.0962 -0.3962 -0.3923 -0.3510 -0.3483 0.6780 0.6791 1.7760 1.7793 1.8494 1.8521 1.9918 1.9925 2.3313 2.3353 2.4783 2.4815 3.0788 3.0812 3.5419 3.5457 3.5640 3.5690 3.9131 3.9189 4.1392 4.1393 4.2049 4.2052 4.6281 4.6292 13.1429 13.1436 13.1728 13.1742 14.2084 14.2160 14.4261 14.4291 14.8186 14.8258 k = 0.0638 0.1106 0.4386 ( 3396 PWs) bands (ev): -14.2807 -14.2802 -14.2594 -14.2592 -12.5094 -12.5078 -12.4604 -12.4596 -12.2973 -12.2969 -12.2405 -12.2405 -3.4723 -3.4721 -1.1733 -1.1721 -1.0867 -1.0827 -0.4116 -0.4078 -0.3777 -0.3751 0.6740 0.6751 1.8024 1.8054 1.8646 1.8675 1.9935 1.9947 2.3368 2.3407 2.4548 2.4576 3.0568 3.0591 3.5338 3.5371 3.5523 3.5568 3.9195 3.9248 4.1473 4.1476 4.2030 4.2030 4.6282 4.6294 13.1261 13.1267 13.1504 13.1516 14.2177 14.2253 14.4178 14.4206 14.7737 14.7810 k = 0.0567 0.0983 0.4386 ( 3392 PWs) bands (ev): -14.2865 -14.2861 -14.2697 -14.2695 -12.5054 -12.5039 -12.4579 -12.4572 -12.2827 -12.2823 -12.2373 -12.2373 -3.4857 -3.4854 -1.1455 -1.1442 -1.0737 -1.0699 -0.4270 -0.4235 -0.4026 -0.4001 0.6698 0.6707 1.8278 1.8307 1.8782 1.8813 1.9959 1.9975 2.3416 2.3452 2.4334 2.4358 3.0362 3.0383 3.5261 3.5289 3.5417 3.5455 3.9257 3.9306 4.1547 4.1552 4.2006 4.2007 4.6284 4.6295 13.1110 13.1115 13.1302 13.1314 14.2294 14.2371 14.4103 14.4128 14.7295 14.7370 k = 0.0496 0.0860 0.4386 ( 3396 PWs) bands (ev): -14.2917 -14.2913 -14.2788 -14.2787 -12.5019 -12.5006 -12.4557 -12.4550 -12.2696 -12.2693 -12.2344 -12.2344 -3.4974 -3.4972 -1.1191 -1.1178 -1.0615 -1.0579 -0.4423 -0.4391 -0.4252 -0.4230 0.6655 0.6663 1.8520 1.8547 1.8903 1.8936 1.9983 2.0004 2.3455 2.3488 2.4144 2.4163 3.0170 3.0190 3.5189 3.5212 3.5322 3.5354 3.9316 3.9360 4.1615 4.1621 4.1980 4.1982 4.6285 4.6296 13.0977 13.0981 13.1123 13.1134 14.2435 14.2513 14.4036 14.4058 14.6864 14.6939 k = 0.0426 0.0737 0.4386 ( 3400 PWs) bands (ev): -14.2962 -14.2959 -14.2867 -14.2866 -12.4987 -12.4976 -12.4537 -12.4531 -12.2582 -12.2579 -12.2319 -12.2319 -3.5077 -3.5075 -1.0945 -1.0932 -1.0502 -1.0470 -0.4570 -0.4543 -0.4454 -0.4435 0.6614 0.6621 1.8745 1.8769 1.9014 1.9049 2.0001 2.0026 2.3485 2.3514 2.3979 2.3994 2.9998 3.0015 3.5124 3.5140 3.5240 3.5264 3.9371 3.9410 4.1676 4.1682 4.1953 4.1956 4.6285 4.6295 13.0861 13.0865 13.0969 13.0978 14.2600 14.2678 14.3978 14.3997 14.6444 14.6520 k = 0.0355 0.0614 0.4386 ( 3396 PWs) bands (ev): -14.3000 -14.2998 -14.2934 -14.2934 -12.4961 -12.4951 -12.4520 -12.4516 -12.2486 -12.2483 -12.2296 -12.2296 -3.5164 -3.5163 -1.0722 -1.0710 -1.0401 -1.0374 -0.4708 -0.4689 -0.4627 -0.4614 0.6576 0.6582 1.8947 1.8968 1.9117 1.9153 2.0008 2.0036 2.3507 2.3533 2.3842 2.3853 2.9846 2.9862 3.5065 3.5076 3.5170 3.5188 3.9421 3.9455 4.1728 4.1734 4.1927 4.1930 4.6285 4.6294 13.0763 13.0766 13.0838 13.0846 14.2787 14.2866 14.3929 14.3944 14.6038 14.6115 k = 0.0284 0.0491 0.4386 ( 3396 PWs) bands (ev): -14.3032 -14.3030 -14.2990 -14.2989 -12.4938 -12.4931 -12.4506 -12.4503 -12.2408 -12.2406 -12.2277 -12.2276 -3.5236 -3.5234 -1.0527 -1.0517 -1.0314 -1.0291 -0.4833 -0.4822 -0.4769 -0.4764 0.6543 0.6548 1.9122 1.9138 1.9214 1.9249 2.0002 2.0031 2.3522 2.3544 2.3733 2.3740 2.9719 2.9732 3.5015 3.5021 3.5113 3.5125 3.9465 3.9492 4.1772 4.1778 4.1903 4.1907 4.6285 4.6293 13.0683 13.0685 13.0730 13.0737 14.2996 14.3075 14.3890 14.3900 14.5650 14.5726 k = 0.0213 0.0369 0.4386 ( 3396 PWs) bands (ev): -14.3057 -14.3055 -14.3032 -14.3032 -12.4921 -12.4915 -12.4495 -12.4493 -12.2350 -12.2348 -12.2258 -12.2258 -3.5291 -3.5290 -1.0366 -1.0358 -1.0243 -1.0225 -0.4939 -0.4935 -0.4883 -0.4883 0.6516 0.6520 1.9264 1.9276 1.9303 1.9337 1.9984 2.0012 2.3530 2.3548 2.3651 2.3655 2.9618 2.9628 3.4974 3.4977 3.5069 3.5076 3.9502 3.9523 4.1807 4.1812 4.1884 4.1886 4.6285 4.6291 13.0621 13.0622 13.0647 13.0653 14.3222 14.3300 14.3859 14.3865 14.5285 14.5359 k = 0.0142 0.0246 0.4386 ( 3396 PWs) bands (ev): -14.3074 -14.3073 -14.3063 -14.3063 -12.4908 -12.4905 -12.4488 -12.4486 -12.2312 -12.2311 -12.2241 -12.2241 -3.5331 -3.5330 -1.0246 -1.0240 -1.0189 -1.0177 -0.5020 -0.5019 -0.4969 -0.4967 0.6497 0.6499 1.9370 1.9376 1.9381 1.9411 1.9959 1.9984 2.3534 2.3548 2.3596 2.3597 2.9545 2.9552 3.4944 3.4944 3.5037 3.5041 3.9530 3.9544 4.1833 4.1835 4.1869 4.1871 4.6285 4.6289 13.0576 13.0576 13.0588 13.0592 14.3457 14.3531 14.3839 14.3840 14.4953 14.5021 k = 0.0071 0.0123 0.4386 ( 3404 PWs) bands (ev): -14.3085 -14.3084 -14.3082 -14.3081 -12.4900 -12.4898 -12.4483 -12.4482 -12.2292 -12.2292 -12.2228 -12.2228 -3.5355 -3.5354 -1.0170 -1.0169 -1.0153 -1.0149 -0.5071 -0.5071 -0.5021 -0.5020 0.6485 0.6486 1.9436 1.9438 1.9440 1.9459 1.9939 1.9954 2.3533 2.3540 2.3568 2.3569 2.9502 2.9505 3.4925 3.4925 3.5018 3.5020 3.9548 3.9555 4.1846 4.1847 4.1863 4.1863 4.6286 4.6288 13.0548 13.0548 13.0554 13.0557 14.3675 14.3736 14.3824 14.3831 14.4686 14.4737 k = 0.0000 0.0000 0.4386 ( 3406 PWs) bands (ev): -14.3088 -14.3088 -14.3087 -14.3087 -12.4897 -12.4897 -12.4481 -12.4481 -12.2287 -12.2287 -12.2222 -12.2222 -3.5363 -3.5363 -1.0147 -1.0147 -1.0138 -1.0138 -0.5089 -0.5089 -0.5039 -0.5039 0.6481 0.6481 1.9459 1.9459 1.9469 1.9469 1.9936 1.9936 2.3532 2.3532 2.3562 2.3562 2.9488 2.9488 3.4918 3.4918 3.5012 3.5012 3.9557 3.9557 4.1849 4.1849 4.1862 4.1862 4.6287 4.6287 13.0538 13.0538 13.0545 13.0545 14.3790 14.3790 14.3843 14.3843 14.4587 14.4587 k = 0.5000 0.2887 0.4386 ( 3368 PWs) bands (ev): -14.0238 -14.0238 -13.5789 -13.5789 -13.1513 -13.1513 -12.7072 -12.7072 -12.5357 -12.5357 -12.3491 -12.3491 -2.7173 -2.7173 -2.0656 -2.0656 -1.2825 -1.2825 -0.0493 -0.0493 0.1536 0.1536 0.3183 0.3183 1.4995 1.4995 1.5707 1.5707 1.9502 1.9502 2.7498 2.7498 2.9357 2.9357 3.3332 3.3332 3.5433 3.5433 3.7613 3.7613 3.8169 3.8169 3.8567 3.8567 4.2895 4.2895 4.8102 4.8102 13.9946 13.9946 14.2488 14.2488 14.5152 14.5152 14.7023 14.7023 15.2187 15.2187 k = 0.5000 0.2887 0.4244 ( 3376 PWs) bands (ev): -14.0243 -14.0242 -13.5794 -13.5794 -13.1510 -13.1506 -12.7067 -12.7065 -12.5360 -12.5354 -12.3491 -12.3487 -2.7187 -2.7185 -2.0663 -2.0661 -1.2814 -1.2809 -0.0542 -0.0536 0.1563 0.1570 0.3199 0.3201 1.4991 1.4998 1.5686 1.5697 1.9500 1.9520 2.7456 2.7464 2.9360 2.9366 3.3354 3.3363 3.5432 3.5441 3.7549 3.7591 3.8193 3.8242 3.8567 3.8578 4.2904 4.2909 4.8101 4.8104 13.9924 13.9927 14.2449 14.2456 14.5166 14.5171 14.6976 14.6992 15.2203 15.2215 k = 0.5000 0.2887 0.4103 ( 3378 PWs) bands (ev): -14.0255 -14.0253 -13.5811 -13.5809 -13.1497 -13.1490 -12.7052 -12.7048 -12.5364 -12.5351 -12.3486 -12.3478 -2.7227 -2.7222 -2.0682 -2.0679 -1.2776 -1.2766 -0.0673 -0.0661 0.1639 0.1651 0.3251 0.3255 1.4983 1.4999 1.5638 1.5658 1.9516 1.9554 2.7342 2.7357 2.9374 2.9385 3.3426 3.3444 3.5439 3.5457 3.7433 3.7495 3.8302 3.8378 3.8581 3.8599 4.2937 4.2947 4.8100 4.8108 13.9863 13.9869 14.2343 14.2357 14.5207 14.5218 14.6857 14.6888 15.2258 15.2279 k = 0.5000 0.2887 0.3961 ( 3382 PWs) bands (ev): -14.0275 -14.0272 -13.5837 -13.5835 -13.1475 -13.1464 -12.7027 -12.7021 -12.5367 -12.5348 -12.3477 -12.3465 -2.7292 -2.7284 -2.0714 -2.0708 -1.2711 -1.2696 -0.0861 -0.0845 0.1736 0.1751 0.3343 0.3350 1.4962 1.4989 1.5577 1.5600 1.9546 1.9601 2.7168 2.7189 2.9390 2.9406 3.3541 3.3567 3.5456 3.5480 3.7290 3.7360 3.8462 3.8548 3.8614 3.8627 4.2991 4.3006 4.8101 4.8112 13.9764 13.9773 14.2181 14.2200 14.5262 14.5278 14.6680 14.6726 15.2338 15.2365 k = 0.5000 0.2887 0.3820 ( 3374 PWs) bands (ev): -14.0303 -14.0299 -13.5873 -13.5870 -13.1445 -13.1430 -12.6991 -12.6983 -12.5370 -12.5345 -12.3464 -12.3448 -2.7379 -2.7369 -2.0758 -2.0750 -1.2619 -1.2600 -0.1085 -0.1067 0.1827 0.1843 0.3480 0.3490 1.4914 1.4955 1.5524 1.5541 1.9587 1.9657 2.6950 2.6976 2.9404 2.9424 3.3690 3.3722 3.5484 3.5513 3.7130 3.7204 3.8596 3.8660 3.8702 3.8777 4.3063 4.3082 4.8104 4.8119 13.9630 13.9641 14.1976 14.2000 14.5306 14.5329 14.6471 14.6530 15.2422 15.2451 k = 0.5000 0.2887 0.3678 ( 3378 PWs) bands (ev): -14.0338 -14.0333 -13.5917 -13.5914 -13.1407 -13.1389 -12.6946 -12.6936 -12.5372 -12.5341 -12.3448 -12.3428 -2.7489 -2.7476 -2.0813 -2.0804 -1.2503 -1.2480 -0.1330 -0.1311 0.1891 0.1907 0.3662 0.3677 1.4822 1.4881 1.5500 1.5505 1.9636 1.9718 2.6698 2.6729 2.9411 2.9435 3.3859 3.3895 3.5524 3.5554 3.6960 3.7039 3.8647 3.8702 3.8930 3.9017 4.3150 4.3172 4.8109 4.8128 13.9464 13.9478 14.1740 14.1767 14.5303 14.5336 14.6267 14.6339 15.2494 15.2521 k = 0.5000 0.2887 0.3537 ( 3378 PWs) bands (ev): -14.0379 -14.0373 -13.5969 -13.5966 -13.1362 -13.1341 -12.6892 -12.6880 -12.5372 -12.5336 -12.3428 -12.3406 -2.7618 -2.7603 -2.0881 -2.0870 -1.2362 -1.2335 -0.1585 -0.1564 0.1922 0.1936 0.3887 0.3905 1.4686 1.4759 1.5505 1.5513 1.9690 1.9782 2.6425 2.6460 2.9409 2.9438 3.4034 3.4072 3.5572 3.5604 3.6788 3.6874 3.8696 3.8751 3.9198 3.9288 4.3248 4.3272 4.8118 4.8141 13.9271 13.9286 14.1481 14.1511 14.5206 14.5250 14.6121 14.6203 15.2540 15.2564 k = 0.5000 0.2887 0.3396 ( 3376 PWs) bands (ev): -14.0425 -14.0419 -13.6028 -13.6024 -13.1313 -13.1289 -12.6829 -12.6816 -12.5370 -12.5329 -12.3407 -12.3381 -2.7764 -2.7748 -2.0959 -2.0948 -1.2198 -1.2168 -0.1842 -0.1820 0.1917 0.1930 0.4145 0.4166 1.4516 1.4599 1.5537 1.5555 1.9744 1.9844 2.6139 2.6177 2.9400 2.9432 3.4202 3.4241 3.5621 3.5657 3.6622 3.6719 3.8758 3.8814 3.9494 3.9585 4.3352 4.3378 4.8130 4.8157 13.9055 13.9071 14.1208 14.1241 14.4997 14.5045 14.6064 14.6146 15.2556 15.2576 k = 0.5000 0.2887 0.3254 ( 3362 PWs) bands (ev): -14.0477 -14.0470 -13.6093 -13.6088 -13.1259 -13.1233 -12.6759 -12.6744 -12.5364 -12.5318 -12.3384 -12.3356 -2.7925 -2.7908 -2.1049 -2.1036 -1.2013 -1.1979 -0.2097 -0.2074 0.1877 0.1890 0.4429 0.4453 1.4327 1.4417 1.5592 1.5619 1.9797 1.9904 2.5847 2.5889 2.9384 2.9420 3.4348 3.4388 3.5657 3.5702 3.6480 3.6590 3.8839 3.8895 3.9813 3.9905 4.3459 4.3485 4.8147 4.8179 13.8820 13.8837 14.0928 14.0964 14.4704 14.4752 14.6067 14.6146 15.2540 15.2559 k = 0.5000 0.2887 0.3113 ( 3362 PWs) bands (ev): -14.0534 -14.0526 -13.6162 -13.6157 -13.1203 -13.1174 -12.6681 -12.6665 -12.5354 -12.5305 -12.3361 -12.3330 -2.8099 -2.8080 -2.1148 -2.1134 -1.1807 -1.1772 -0.2347 -0.2323 0.1805 0.1818 0.4732 0.4757 1.4129 1.4224 1.5663 1.5697 1.9847 1.9960 2.5554 2.5599 2.9363 2.9402 3.4459 3.4500 3.5665 3.5720 3.6384 3.6501 3.8943 3.8999 4.0151 4.0243 4.3565 4.3591 4.8170 4.8207 13.8569 13.8587 14.0646 14.0685 14.4364 14.4411 14.6093 14.6172 15.2494 15.2514 k = 0.5000 0.2887 0.2971 ( 3358 PWs) bands (ev): -14.0594 -14.0586 -13.6235 -13.6230 -13.1146 -13.1115 -12.6598 -12.6580 -12.5340 -12.5287 -12.3338 -12.3305 -2.8283 -2.8263 -2.1256 -2.1241 -1.1584 -1.1546 -0.2589 -0.2564 0.1703 0.1715 0.5047 0.5074 1.3930 1.4028 1.5743 1.5784 1.9893 2.0010 2.5267 2.5315 2.9339 2.9381 3.4517 3.4565 3.5644 3.5705 3.6350 3.6460 3.9077 3.9132 4.0504 4.0595 4.3667 4.3693 4.8199 4.8240 13.8307 13.8325 14.0367 14.0409 14.3999 14.4045 14.6125 14.6205 15.2421 15.2445 k = 0.5000 0.2887 0.2830 ( 3366 PWs) bands (ev): -14.0657 -14.0649 -13.6310 -13.6305 -13.1088 -13.1055 -12.6511 -12.6491 -12.5321 -12.5264 -12.3315 -12.3280 -2.8474 -2.8454 -2.1371 -2.1356 -1.1345 -1.1305 -0.2821 -0.2796 0.1571 0.1583 0.5370 0.5398 1.3736 1.3836 1.5829 1.5876 1.9932 2.0053 2.4990 2.5041 2.9312 2.9357 3.4508 3.4568 3.5609 3.5684 3.6365 3.6454 3.9240 3.9294 4.0868 4.0959 4.3764 4.3790 4.8235 4.8280 13.8036 13.8054 14.0095 14.0141 14.3622 14.3665 14.6157 14.6238 15.2321 15.2349 k = 0.5000 0.2887 0.2688 ( 3378 PWs) bands (ev): -14.0723 -14.0714 -13.6387 -13.6382 -13.1031 -13.0997 -12.6419 -12.6398 -12.5296 -12.5235 -12.3295 -12.3258 -2.8671 -2.8650 -2.1493 -2.1478 -1.1091 -1.1049 -0.3042 -0.3016 0.1410 0.1422 0.5698 0.5726 1.3550 1.3652 1.5917 1.5969 1.9965 2.0089 2.4728 2.4782 2.9285 2.9332 3.4426 3.4498 3.5589 3.5687 3.6401 3.6466 3.9431 3.9485 4.1239 4.1329 4.3856 4.3880 4.8278 4.8327 13.7761 13.7779 13.9835 13.9885 14.3238 14.3279 14.6186 14.6269 15.2195 15.2229 k = 0.5000 0.2887 0.2547 ( 3382 PWs) bands (ev): -14.0790 -14.0781 -13.6465 -13.6459 -13.0975 -13.0941 -12.6325 -12.6303 -12.5265 -12.5201 -12.3276 -12.3238 -2.8870 -2.8850 -2.1619 -2.1604 -1.0824 -1.0781 -0.3251 -0.3224 0.1221 0.1234 0.6028 0.6057 1.3377 1.3479 1.6004 1.6061 1.9990 2.0115 2.4488 2.4544 2.9258 2.9306 3.4282 3.4361 3.5594 3.5714 3.6444 3.6485 3.9644 3.9697 4.1614 4.1703 4.3943 4.3966 4.8326 4.8379 13.7483 13.7501 13.9589 13.9643 14.2855 14.2892 14.6212 14.6298 15.2043 15.2083 k = 0.5000 0.2887 0.2405 ( 3382 PWs) bands (ev): -14.0857 -14.0848 -13.6542 -13.6537 -13.0922 -13.0887 -12.6230 -12.6207 -12.5227 -12.5160 -12.3261 -12.3221 -2.9071 -2.9050 -2.1748 -2.1733 -1.0547 -1.0502 -0.3446 -0.3419 0.1006 0.1019 0.6359 0.6387 1.3217 1.3319 1.6085 1.6147 2.0004 2.0130 2.4274 2.4332 2.9232 2.9281 3.4094 3.4174 3.5616 3.5751 3.6488 3.6514 3.9870 3.9923 4.1989 4.2077 4.4027 4.4049 4.8381 4.8437 13.7206 13.7225 13.9358 13.9417 14.2475 14.2509 14.6237 14.6325 15.1867 15.1914 k = 0.5000 0.2887 0.2264 ( 3386 PWs) bands (ev): -14.0925 -14.0916 -13.6619 -13.6613 -13.0872 -13.0837 -12.6135 -12.6111 -12.5181 -12.5112 -12.3249 -12.3208 -2.9270 -2.9250 -2.1880 -2.1865 -1.0259 -1.0214 -0.3628 -0.3600 0.0765 0.0779 0.6688 0.6716 1.3073 1.3174 1.6158 1.6224 2.0005 2.0130 2.4094 2.4153 2.9207 2.9258 3.3876 3.3955 3.5638 3.5781 3.6538 3.6558 4.0098 4.0152 4.2360 4.2446 4.4112 4.4133 4.8440 4.8498 13.6934 13.6953 13.9143 13.9206 14.2102 14.2133 14.6260 14.6352 15.1669 15.1721 k = 0.5000 0.2887 0.2122 ( 3378 PWs) bands (ev): -14.0991 -14.0983 -13.6694 -13.6688 -13.0825 -13.0791 -12.6041 -12.6016 -12.5129 -12.5057 -12.3241 -12.3199 -2.9467 -2.9448 -2.2011 -2.1996 -0.9963 -0.9918 -0.3795 -0.3767 0.0502 0.0516 0.7015 0.7041 1.2945 1.3045 1.6222 1.6291 1.9990 2.0113 2.3953 2.4012 2.9185 2.9236 3.3639 3.3714 3.5649 3.5792 3.6604 3.6623 4.0318 4.0373 4.2723 4.2809 4.4202 4.4221 4.8501 4.8562 13.6669 13.6689 13.8945 13.9012 14.1742 14.1769 14.6284 14.6378 15.1449 15.1509 k = 0.5000 0.2887 0.1981 ( 3382 PWs) bands (ev): -14.1057 -14.1049 -13.6767 -13.6762 -13.0783 -13.0749 -12.5949 -12.5924 -12.5068 -12.4995 -12.3238 -12.3194 -2.9659 -2.9640 -2.2142 -2.2127 -0.9660 -0.9615 -0.3949 -0.3921 0.0217 0.0231 0.7336 0.7362 1.2832 1.2932 1.6272 1.6344 1.9956 2.0075 2.3856 2.3914 2.9166 2.9217 3.3388 3.3459 3.5643 3.5779 3.6692 3.6708 4.0519 4.0575 4.3077 4.3161 4.4301 4.4318 4.8564 4.8626 13.6414 13.6434 13.8760 13.8830 14.1398 14.1420 14.6308 14.6404 15.1213 15.1278 k = 0.5000 0.2887 0.1839 ( 3386 PWs) bands (ev): -14.1120 -14.1113 -13.6837 -13.6832 -13.0743 -13.0711 -12.5861 -12.5836 -12.5001 -12.4927 -12.3239 -12.3194 -2.9845 -2.9827 -2.2269 -2.2255 -0.9351 -0.9306 -0.4088 -0.4060 -0.0087 -0.0072 0.7652 0.7676 1.2736 1.2833 1.6310 1.6382 1.9901 2.0015 2.3808 2.3863 2.9149 2.9200 3.3128 3.3194 3.5619 3.5744 3.6801 3.6812 4.0694 4.0751 4.3417 4.3499 4.4414 4.4431 4.8626 4.8689 13.6171 13.6192 13.8587 13.8660 14.1074 14.1093 14.6333 14.6431 15.0963 15.1034 k = 0.5000 0.2887 0.1698 ( 3394 PWs) bands (ev): -14.1181 -14.1174 -13.6904 -13.6899 -13.0708 -13.0677 -12.5777 -12.5753 -12.4926 -12.4851 -12.3246 -12.3200 -3.0023 -3.0006 -2.2393 -2.2380 -0.9038 -0.8992 -0.4213 -0.4186 -0.0407 -0.0391 0.7959 0.7982 1.2654 1.2749 1.6333 1.6406 1.9824 1.9931 2.3807 2.3860 2.9136 2.9186 3.2862 3.2923 3.5580 3.5692 3.6929 3.6933 4.0835 4.0892 4.3741 4.3820 4.4545 4.4560 4.8686 4.8749 13.5944 13.5966 13.8422 13.8497 14.0777 14.0791 14.6358 14.6459 15.0703 15.0781 k = 0.5000 0.2887 0.1556 ( 3394 PWs) bands (ev): -14.1239 -14.1232 -13.6967 -13.6962 -13.0677 -13.0648 -12.5699 -12.5676 -12.4844 -12.4769 -12.3259 -12.3212 -3.0192 -3.0176 -2.2512 -2.2499 -0.8720 -0.8675 -0.4324 -0.4297 -0.0741 -0.0724 0.8258 0.8279 1.2585 1.2677 1.6343 1.6415 1.9729 1.9827 2.3853 2.3902 2.9126 2.9176 3.2592 3.2649 3.5532 3.5631 3.7065 3.7068 4.0938 4.0995 4.4048 4.4122 4.4694 4.4709 4.8742 4.8805 13.5734 13.5757 13.8261 13.8337 14.0511 14.0521 14.6385 14.6488 15.0439 15.0522 k = 0.5000 0.2887 0.1415 ( 3388 PWs) bands (ev): -14.1294 -14.1287 -13.7026 -13.7021 -13.0649 -13.0622 -12.5626 -12.5605 -12.4757 -12.4682 -12.3277 -12.3229 -3.0350 -3.0335 -2.2624 -2.2612 -0.8399 -0.8354 -0.4422 -0.4396 -0.1085 -0.1068 0.8545 0.8564 1.2529 1.2617 1.6341 1.6411 1.9617 1.9707 2.3940 2.3985 2.9121 2.9169 3.2320 3.2372 3.5477 3.5564 3.7207 3.7215 4.1004 4.1060 4.4335 4.4404 4.4859 4.4873 4.8793 4.8854 13.5544 13.5566 13.8100 13.8177 14.0280 14.0287 14.6413 14.6517 15.0176 15.0264 k = 0.5000 0.2887 0.1273 ( 3400 PWs) bands (ev): -14.1344 -14.1338 -13.7080 -13.7076 -13.0625 -13.0600 -12.5560 -12.5541 -12.4664 -12.4591 -12.3302 -12.3253 -3.0497 -3.0483 -2.2729 -2.2718 -0.8076 -0.8031 -0.4507 -0.4482 -0.1438 -0.1420 0.8819 0.8836 1.2483 1.2567 1.6328 1.6396 1.9494 1.9575 2.4061 2.4101 2.9120 2.9167 3.2049 3.2096 3.5419 3.5495 3.7353 3.7367 4.1034 4.1089 4.4602 4.4664 4.5035 4.5049 4.8838 4.8897 13.5373 13.5396 13.7937 13.8012 14.0088 14.0093 14.6440 14.6545 14.9918 15.0009 k = 0.5000 0.2887 0.1132 ( 3396 PWs) bands (ev): -14.1391 -14.1385 -13.7129 -13.7126 -13.0605 -13.0582 -12.5501 -12.5484 -12.4569 -12.4496 -12.3333 -12.3282 -3.0631 -3.0618 -2.2825 -2.2815 -0.7750 -0.7707 -0.4579 -0.4555 -0.1796 -0.1778 0.9077 0.9092 1.2446 1.2525 1.6307 1.6371 1.9366 1.9438 2.4207 2.4243 2.9124 2.9169 3.1780 3.1822 3.5363 3.5428 3.7502 3.7519 4.1033 4.1086 4.4850 4.4903 4.5214 4.5229 4.8876 4.8932 13.5224 13.5246 13.7773 13.7844 13.9935 13.9938 14.6467 14.6571 14.9671 14.9764 k = 0.5000 0.2887 0.0990 ( 3396 PWs) bands (ev): -14.1432 -14.1427 -13.7174 -13.7170 -13.0587 -13.0567 -12.5448 -12.5433 -12.4471 -12.4400 -12.3370 -12.3319 -3.0751 -3.0740 -2.2912 -2.2903 -0.7425 -0.7382 -0.4639 -0.4616 -0.2158 -0.2139 0.9317 0.9330 1.2416 1.2489 1.6280 1.6339 1.9238 1.9301 2.4369 2.4401 2.9133 2.9177 3.1517 3.1555 3.5309 3.5365 3.7650 3.7670 4.1007 4.1058 4.5077 4.5121 4.5388 4.5404 4.8906 4.8959 13.5097 13.5118 13.7609 13.7675 13.9819 13.9821 14.6493 14.6594 14.9440 14.9533 k = 0.5000 0.2887 0.0849 ( 3394 PWs) bands (ev): -14.1469 -14.1464 -13.7212 -13.7210 -13.0572 -13.0554 -12.5402 -12.5389 -12.4372 -12.4302 -12.3413 -12.3361 -3.0857 -3.0847 -2.2989 -2.2981 -0.7100 -0.7058 -0.4687 -0.4665 -0.2520 -0.2501 0.9536 0.9547 1.2392 1.2459 1.6251 1.6303 1.9116 1.9170 2.4539 2.4567 2.9150 2.9191 3.1264 3.1296 3.5260 3.5307 3.7793 3.7814 4.0963 4.1011 4.5282 4.5319 4.5549 4.5568 4.8930 4.8978 13.4990 13.5010 13.7450 13.7509 13.9735 13.9737 14.6518 14.6614 14.9231 14.9321 k = 0.5000 0.2887 0.0707 ( 3396 PWs) bands (ev): -14.1500 -14.1496 -13.7246 -13.7243 -13.0560 -13.0545 -12.5363 -12.5352 -12.4273 -12.4206 -12.3463 -12.3410 -3.0948 -3.0940 -2.3055 -2.3048 -0.6778 -0.6737 -0.4722 -0.4701 -0.2880 -0.2861 0.9731 0.9740 1.2374 1.2432 1.6221 1.6266 1.9004 1.9049 2.4706 2.4730 2.9173 2.9211 3.1025 3.1052 3.5217 3.5255 3.7929 3.7949 4.0908 4.0951 4.5465 4.5494 4.5692 4.5714 4.8948 4.8990 13.4904 13.4922 13.7302 13.7353 13.9678 13.9679 14.6540 14.6629 14.9048 14.9132 k = 0.5000 0.2887 0.0566 ( 3394 PWs) bands (ev): -14.1526 -14.1523 -13.7273 -13.7271 -13.0550 -13.0538 -12.5330 -12.5322 -12.4176 -12.4110 -12.3519 -12.3465 -3.1023 -3.1016 -2.3109 -2.3104 -0.6464 -0.6425 -0.4742 -0.4722 -0.3235 -0.3216 0.9899 0.9905 1.2360 1.2408 1.6193 1.6230 1.8907 1.8943 2.4861 2.4881 2.9203 2.9237 3.0805 3.0828 3.5181 3.5211 3.8051 3.8070 4.0850 4.0886 4.5621 4.5645 4.5814 4.5836 4.8960 4.8996 13.4838 13.4854 13.7172 13.7214 13.9641 13.9642 14.6560 14.6638 14.8895 14.8970 k = 0.5000 0.2887 0.0424 ( 3394 PWs) bands (ev): -14.1546 -14.1544 -13.7294 -13.7293 -13.0542 -13.0533 -12.5305 -12.5299 -12.4081 -12.4018 -12.3580 -12.3525 -3.1081 -3.1076 -2.3152 -2.3148 -0.6166 -0.6130 -0.4742 -0.4723 -0.3579 -0.3561 1.0034 1.0039 1.2349 1.2387 1.6170 1.6199 1.8829 1.8856 2.4996 2.5011 2.9239 2.9267 3.0614 3.0631 3.5153 3.5175 3.8156 3.8172 4.0795 4.0824 4.5748 4.5766 4.5911 4.5933 4.8969 4.8997 13.4789 13.4802 13.7064 13.7097 13.9618 13.9620 14.6579 14.6641 14.8776 14.8837 k = 0.5000 0.2887 0.0283 ( 3398 PWs) bands (ev): -14.1560 -14.1559 -13.7310 -13.7309 -13.0536 -13.0530 -12.5286 -12.5282 -12.3991 -12.3930 -12.3645 -12.3591 -3.1123 -3.1120 -2.3183 -2.3180 -0.5902 -0.5872 -0.4710 -0.4692 -0.3905 -0.3889 1.0135 1.0138 1.2343 1.2369 1.6153 1.6173 1.8772 1.8790 2.5100 2.5111 2.9277 2.9298 3.0461 3.0474 3.5133 3.5148 3.8237 3.8249 4.0750 4.0771 4.5842 4.5856 4.5983 4.6000 4.8975 4.8994 13.4757 13.4765 13.6985 13.7007 13.9606 13.9607 14.6595 14.6639 14.8694 14.8737 k = 0.5000 0.2887 0.0141 ( 3400 PWs) bands (ev): -14.1569 -14.1568 -13.7319 -13.7318 -13.0531 -13.0528 -12.5275 -12.5273 -12.3906 -12.3855 -12.3708 -12.3659 -3.1148 -3.1146 -2.3201 -2.3200 -0.5707 -0.5689 -0.4623 -0.4609 -0.4199 -0.4186 1.0197 1.0199 1.2342 1.2356 1.6144 1.6154 1.8739 1.8748 2.5167 2.5173 2.9309 2.9320 3.0361 3.0368 3.5123 3.5130 3.8290 3.8296 4.0723 4.0734 4.5902 4.5909 4.6028 4.6039 4.8980 4.8990 13.4739 13.4743 13.6938 13.6949 13.9600 13.9601 14.6609 14.6632 14.8649 14.8671 k = 0.5000 0.2887-0.0000 ( 3406 PWs) bands (ev): -14.1572 -14.1572 -13.7322 -13.7322 -13.0529 -13.0529 -12.5270 -12.5270 -12.3840 -12.3840 -12.3719 -12.3719 -3.1156 -3.1156 -2.3207 -2.3207 -0.5628 -0.5628 -0.4492 -0.4492 -0.4394 -0.4394 1.0218 1.0218 1.2346 1.2346 1.6145 1.6145 1.8730 1.8730 2.5192 2.5192 2.9325 2.9325 3.0328 3.0328 3.5122 3.5122 3.8310 3.8310 4.0717 4.0717 4.5925 4.5925 4.6048 4.6048 4.8985 4.8985 13.4735 13.4735 13.6926 13.6926 13.9599 13.9599 14.6622 14.6622 14.8641 14.8641 k = 0.3333 0.5774-0.0000 ( 3390 PWs) bands (ev): -13.8641 -13.8617 -13.8616 -13.8616 -13.2805 -13.2805 -12.4563 -12.4563 -12.4006 -12.4006 -12.3963 -12.3955 -3.1888 -3.1888 -1.6679 -1.6668 -1.6649 -1.6649 -0.2490 -0.2490 -0.2481 -0.2470 1.2735 1.2735 1.5951 1.5951 1.5964 1.6118 1.6118 1.6139 2.6552 2.6598 2.6604 2.6604 2.8090 2.8090 3.4113 3.4113 4.0849 4.0850 4.0850 4.0858 4.6583 4.6583 4.6597 4.6680 4.8717 4.8717 13.5137 13.5163 13.5163 13.5188 14.2923 14.2923 14.8240 14.8240 15.0948 15.0972 k = 0.3333 0.5774 0.0141 ( 3381 PWs) bands (ev): -13.8722 -13.8708 -13.8530 -13.8517 -13.2805 -13.2802 -12.4569 -12.4568 -12.4027 -12.3992 -12.3980 -12.3945 -3.1875 -3.1875 -1.6679 -1.6667 -1.6651 -1.6647 -0.2672 -0.2658 -0.2302 -0.2286 1.2679 1.2696 1.5859 1.5906 1.6007 1.6021 1.6238 1.6279 2.6542 2.6576 2.6626 2.6651 2.8073 2.8076 3.4133 3.4136 4.0707 4.0710 4.0989 4.0994 4.6484 4.6529 4.6656 4.6722 4.8705 4.8707 13.5028 13.5029 13.5327 13.5327 14.2895 14.2907 14.8274 14.8284 15.0880 15.0902 k = 0.3333 0.5774 0.0283 ( 3381 PWs) bands (ev): -13.8807 -13.8793 -13.8425 -13.8413 -13.2800 -13.2796 -12.4586 -12.4584 -12.4053 -12.4006 -12.3984 -12.3937 -3.1836 -3.1835 -1.6680 -1.6664 -1.6651 -1.6644 -0.2844 -0.2831 -0.2107 -0.2090 1.2535 1.2565 1.5694 1.5747 1.6109 1.6132 1.6384 1.6437 2.6538 2.6566 2.6683 2.6713 2.8027 2.8034 3.4196 3.4201 4.0562 4.0563 4.1123 4.1129 4.6360 4.6408 4.6702 4.6763 4.8669 4.8673 13.4925 13.4927 13.5517 13.5520 14.2825 14.2848 14.8385 14.8404 15.0789 15.0826 k = 0.3333 0.5774 0.0424 ( 3384 PWs) bands (ev): -13.8887 -13.8873 -13.8314 -13.8302 -13.2793 -13.2787 -12.4615 -12.4611 -12.4085 -12.4039 -12.3981 -12.3934 -3.1770 -3.1769 -1.6678 -1.6661 -1.6648 -1.6643 -0.3005 -0.2994 -0.1908 -0.1891 1.2318 1.2358 1.5520 1.5570 1.6274 1.6313 1.6527 1.6586 2.6553 2.6577 2.6756 2.6789 2.7955 2.7965 3.4299 3.4305 4.0415 4.0416 4.1250 4.1258 4.6212 4.6261 4.6719 4.6778 4.8610 4.8616 13.4852 13.4857 13.5734 13.5740 14.2721 14.2753 14.8566 14.8592 15.0714 15.0729 k = 0.3333 0.5774 0.0566 ( 3384 PWs) bands (ev): -13.8961 -13.8947 -13.8197 -13.8185 -13.2782 -13.2774 -12.4653 -12.4648 -12.4123 -12.4077 -12.3984 -12.3938 -3.1679 -3.1676 -1.6675 -1.6658 -1.6646 -1.6642 -0.3153 -0.3144 -0.1706 -0.1689 1.2047 1.2094 1.5345 1.5392 1.6483 1.6533 1.6661 1.6725 2.6588 2.6609 2.6842 2.6877 2.7861 2.7874 3.4437 3.4444 4.0268 4.0268 4.1368 4.1378 4.6044 4.6092 4.6707 4.6766 4.8528 4.8536 13.4811 13.4818 13.5978 13.5986 14.2591 14.2631 14.8808 14.8840 15.0648 15.0679 k = 0.3333 0.5774 0.0707 ( 3372 PWs) bands (ev): -13.9029 -13.9015 -13.8073 -13.8062 -13.2769 -13.2758 -12.4702 -12.4696 -12.4168 -12.4122 -12.3992 -12.3946 -3.1561 -3.1558 -1.6676 -1.6652 -1.6652 -1.6632 -0.3288 -0.3280 -0.1505 -0.1488 1.1735 1.1786 1.5173 1.5217 1.6721 1.6776 1.6785 1.6855 2.6645 2.6662 2.6939 2.6975 2.7750 2.7765 3.4604 3.4614 4.0121 4.0122 4.1475 4.1487 4.5859 4.5905 4.6667 4.6726 4.8425 4.8435 13.4803 13.4812 13.6247 13.6257 14.2445 14.2490 14.9101 14.9137 15.0597 15.0619 k = 0.3333 0.5774 0.0849 ( 3372 PWs) bands (ev): -13.9091 -13.9077 -13.7943 -13.7932 -13.2752 -13.2740 -12.4761 -12.4754 -12.4219 -12.4173 -12.4005 -12.3960 -3.1419 -3.1415 -1.6685 -1.6665 -1.6640 -1.6617 -0.3407 -0.3401 -0.1305 -0.1288 1.1392 1.1446 1.5007 1.5049 1.6898 1.6963 1.6976 1.7046 2.6723 2.6737 2.7044 2.7081 2.7628 2.7645 3.4797 3.4807 3.9976 3.9977 4.1566 4.1582 4.5660 4.5703 4.6599 4.6657 4.8301 4.8313 13.4827 13.4838 13.6538 13.6550 14.2290 14.2340 14.9436 14.9474 15.0560 15.0584 k = 0.3333 0.5774 0.0990 ( 3372 PWs) bands (ev): -13.9148 -13.9134 -13.7806 -13.7796 -13.2734 -13.2719 -12.4829 -12.4821 -12.4275 -12.4230 -12.4022 -12.3978 -3.1252 -3.1247 -1.6703 -1.6687 -1.6621 -1.6597 -0.3510 -0.3505 -0.1109 -0.1092 1.1025 1.1080 1.4849 1.4889 1.7000 1.7071 1.7240 1.7312 2.6823 2.6833 2.7155 2.7191 2.7501 2.7518 3.5008 3.5018 3.9833 3.9835 4.1638 4.1659 4.5453 4.5493 4.6503 4.6560 4.8158 4.8172 13.4884 13.4896 13.6851 13.6865 14.2136 14.2189 14.9804 14.9843 15.0538 15.0563 k = 0.3333 0.5774 0.1132 ( 3372 PWs) bands (ev): -13.9199 -13.9185 -13.7664 -13.7654 -13.2713 -13.2696 -12.4906 -12.4897 -12.4337 -12.4293 -12.4044 -12.4000 -3.1060 -3.1055 -1.6732 -1.6717 -1.6596 -1.6573 -0.3594 -0.3591 -0.0919 -0.0902 1.0640 1.0696 1.4704 1.4741 1.7092 1.7167 1.7507 1.7582 2.6943 2.6948 2.7270 2.7294 2.7384 2.7391 3.5232 3.5243 3.9693 3.9696 4.1686 4.1711 4.5243 4.5279 4.6380 4.6437 4.7996 4.8012 13.4973 13.4987 13.7183 13.7199 14.1986 14.2041 15.0199 15.0234 15.0528 15.0559 k = 0.3333 0.5774 0.1273 ( 3354 PWs) bands (ev): -13.9246 -13.9232 -13.7515 -13.7506 -13.2691 -13.2672 -12.4991 -12.4980 -12.4405 -12.4362 -12.4069 -12.4027 -3.0845 -3.0840 -1.6772 -1.6760 -1.6566 -1.6543 -0.3659 -0.3658 -0.0737 -0.0721 1.0240 1.0295 1.4573 1.4608 1.7176 1.7254 1.7773 1.7851 2.7076 2.7082 2.7235 2.7274 2.7387 2.7435 3.5465 3.5477 3.9559 3.9562 4.1703 4.1734 4.5040 4.5070 4.6231 4.6288 4.7818 4.7836 13.5094 13.5109 13.7532 13.7551 14.1847 14.1903 15.0533 15.0537 15.0614 15.0675 k = 0.3333 0.5774 0.1415 ( 3360 PWs) bands (ev): -13.9287 -13.9273 -13.7361 -13.7353 -13.2668 -13.2647 -12.5083 -12.5071 -12.4478 -12.4436 -12.4098 -12.4057 -3.0608 -3.0602 -1.6825 -1.6816 -1.6531 -1.6508 -0.3704 -0.3703 -0.0566 -0.0550 0.9827 0.9881 1.4459 1.4492 1.7251 1.7332 1.8033 1.8115 2.7119 2.7120 2.7239 2.7267 2.7505 2.7549 3.5702 3.5714 3.9429 3.9433 4.1681 4.1719 4.4852 4.4875 4.6058 4.6114 4.7625 4.7646 13.5246 13.5263 13.7897 13.7918 14.1721 14.1777 15.0552 15.0572 15.1042 15.1087 k = 0.3333 0.5774 0.1556 ( 3360 PWs) bands (ev): -13.9324 -13.9310 -13.7201 -13.7194 -13.2644 -13.2622 -12.5180 -12.5167 -12.4557 -12.4515 -12.4130 -12.4090 -3.0348 -3.0342 -1.6894 -1.6887 -1.6491 -1.6469 -0.3728 -0.3725 -0.0406 -0.0391 0.9403 0.9457 1.4365 1.4395 1.7321 1.7405 1.8285 1.8370 2.7015 2.7027 2.7412 2.7424 2.7620 2.7663 3.5938 3.5950 3.9306 3.9311 4.1613 4.1660 4.4687 4.4703 4.5862 4.5918 4.7420 4.7442 13.5429 13.5448 13.8275 13.8298 14.1613 14.1668 15.0585 15.0607 15.1480 15.1520 k = 0.3333 0.5774 0.1698 ( 3372 PWs) bands (ev): -13.9356 -13.9343 -13.7036 -13.7029 -13.2621 -13.2597 -12.5283 -12.5269 -12.4640 -12.4599 -12.4165 -12.4126 -3.0068 -3.0061 -1.6980 -1.6975 -1.6446 -1.6425 -0.3729 -0.3725 -0.0260 -0.0246 0.8970 0.9023 1.4292 1.4321 1.7386 1.7472 1.8525 1.8613 2.6925 2.6939 2.7599 2.7607 2.7733 2.7774 3.6170 3.6183 3.9189 3.9196 4.1494 4.1549 4.4552 4.4561 4.5645 4.5700 4.7205 4.7229 13.5642 13.5662 13.8663 13.8688 14.1523 14.1577 15.0630 15.0652 15.1643 15.1648 k = 0.3333 0.5774 0.1839 ( 3378 PWs) bands (ev): -13.9385 -13.9372 -13.6865 -13.6860 -13.2599 -13.2573 -12.5389 -12.5374 -12.4727 -12.4687 -12.4202 -12.4164 -2.9767 -2.9760 -1.7084 -1.7082 -1.6396 -1.6376 -0.3707 -0.3701 -0.0130 -0.0117 0.8530 0.8581 1.4243 1.4269 1.7448 1.7537 1.8751 1.8842 2.6855 2.6868 2.7794 2.7804 2.7843 2.7880 3.6394 3.6407 3.9082 3.9089 4.1322 4.1384 4.4452 4.4455 4.5409 4.5464 4.6982 4.7007 13.5884 13.5904 13.9059 13.9087 14.1454 14.1506 15.0687 15.0708 15.1578 15.1583 k = 0.3333 0.5774 0.1981 ( 3393 PWs) bands (ev): -13.9409 -13.9396 -13.6690 -13.6686 -13.2579 -13.2552 -12.5498 -12.5482 -12.4818 -12.4780 -12.4240 -12.4204 -2.9448 -2.9440 -1.7208 -1.7207 -1.6343 -1.6324 -0.3661 -0.3653 -0.0016 -0.0004 0.8084 0.8133 1.4218 1.4242 1.7510 1.7601 1.8959 1.9053 2.6808 2.6820 2.7933 2.7978 2.8012 2.8013 3.6606 3.6619 3.8984 3.8992 4.1100 4.1168 4.4383 4.4386 4.5156 4.5210 4.6755 4.6781 13.6153 13.6174 13.9460 13.9490 14.1406 14.1457 15.0754 15.0774 15.1482 15.1487 k = 0.3333 0.5774 0.2122 ( 3384 PWs) bands (ev): -13.9430 -13.9418 -13.6510 -13.6507 -13.2562 -13.2533 -12.5608 -12.5591 -12.4913 -12.4876 -12.4279 -12.4245 -2.9111 -2.9103 -1.7354 -1.7352 -1.6287 -1.6268 -0.3589 -0.3580 0.0080 0.0091 0.7633 0.7680 1.4217 1.4240 1.7571 1.7664 1.9147 1.9245 2.6787 2.6798 2.8026 2.8068 2.8227 2.8227 3.6803 3.6817 3.8896 3.8906 4.0834 4.0906 4.4341 4.4349 4.4888 4.4942 4.6526 4.6554 13.6447 13.6470 13.9863 13.9895 14.1381 14.1429 15.0830 15.0848 15.1355 15.1361 k = 0.3333 0.5774 0.2264 ( 3381 PWs) bands (ev): -13.9448 -13.9436 -13.6327 -13.6324 -13.2550 -13.2519 -12.5717 -12.5700 -12.5010 -12.4975 -12.4320 -12.4287 -2.8758 -2.8748 -1.7522 -1.7518 -1.6228 -1.6210 -0.3493 -0.3483 0.0159 0.0169 0.7178 0.7223 1.4241 1.4262 1.7635 1.7730 1.9312 1.9414 2.6796 2.6804 2.8108 2.8148 2.8448 2.8448 3.6981 3.6997 3.8821 3.8832 4.0532 4.0609 4.4324 4.4335 4.4609 4.4663 4.6299 4.6327 13.6766 13.6789 14.0264 14.0299 14.1379 14.1424 15.0913 15.0929 15.1198 15.1202 k = 0.3333 0.5774 0.2405 ( 3381 PWs) bands (ev): -13.9462 -13.9451 -13.6139 -13.6138 -13.2542 -13.2511 -12.5824 -12.5807 -12.5110 -12.5076 -12.4360 -12.4329 -2.8389 -2.8379 -1.7712 -1.7705 -1.6166 -1.6150 -0.3372 -0.3361 0.0221 0.0230 0.6720 0.6763 1.4288 1.4307 1.7701 1.7798 1.9453 1.9557 2.6835 2.6842 2.8179 2.8218 2.8671 2.8671 3.7139 3.7155 3.8758 3.8771 4.0205 4.0284 4.4313 4.4319 4.4339 4.4385 4.6077 4.6106 13.7107 13.7130 14.0659 14.0695 14.1400 14.1440 15.0981 15.1013 15.1016 15.1031 k = 0.3333 0.5774 0.2547 ( 3381 PWs) bands (ev): -13.9474 -13.9464 -13.5949 -13.5949 -13.2541 -13.2509 -12.5928 -12.5910 -12.5212 -12.5180 -12.4400 -12.4371 -2.8005 -2.7995 -1.7923 -1.7916 -1.6104 -1.6089 -0.3226 -0.3215 0.0267 0.0275 0.6260 0.6301 1.4357 1.4374 1.7771 1.7870 1.9567 1.9674 2.6907 2.6912 2.8239 2.8275 2.8893 2.8893 3.7272 3.7290 3.8709 3.8723 3.9859 3.9940 4.4023 4.4069 4.4346 4.4354 4.5864 4.5892 13.7467 13.7491 14.1044 14.1080 14.1445 14.1479 15.0784 15.0794 15.1105 15.1108 k = 0.3333 0.5774 0.2688 ( 3369 PWs) bands (ev): -13.9484 -13.9474 -13.5757 -13.5756 -13.2548 -13.2515 -12.6026 -12.6008 -12.5315 -12.5285 -12.4439 -12.4412 -2.7610 -2.7599 -1.8157 -1.8148 -1.6041 -1.6027 -0.3056 -0.3045 0.0297 0.0304 0.5799 0.5838 1.4446 1.4461 1.7845 1.7946 1.9654 1.9764 2.7011 2.7015 2.8286 2.8321 2.9111 2.9111 3.7378 3.7399 3.8674 3.8691 3.9504 3.9588 4.3722 4.3769 4.4366 4.4376 4.5662 4.5691 13.7844 13.7869 14.1414 14.1426 14.1535 14.1539 15.0536 15.0546 15.1205 15.1207 k = 0.3333 0.5774 0.2830 ( 3369 PWs) bands (ev): -13.9492 -13.9482 -13.5563 -13.5560 -13.2563 -13.2530 -12.6117 -12.6100 -12.5418 -12.5390 -12.4477 -12.4452 -2.7202 -2.7191 -1.8413 -1.8402 -1.5978 -1.5966 -0.2863 -0.2852 0.0313 0.0319 0.5339 0.5375 1.4550 1.4563 1.7925 1.8027 1.9713 1.9826 2.7148 2.7150 2.8322 2.8355 2.9320 2.9321 3.7457 3.7480 3.8654 3.8674 3.9147 3.9233 4.3420 4.3466 4.4392 4.4402 4.5475 4.5503 13.8236 13.8260 14.1575 14.1618 14.1763 14.1822 15.0263 15.0273 15.1309 15.1316 k = 0.3333 0.5774 0.2971 ( 3369 PWs) bands (ev): -13.9497 -13.9489 -13.5368 -13.5364 -13.2589 -13.2555 -12.6199 -12.6183 -12.5522 -12.5496 -12.4514 -12.4490 -2.6785 -2.6773 -1.8690 -1.8678 -1.5917 -1.5906 -0.2647 -0.2636 0.0318 0.0323 0.4879 0.4912 1.4667 1.4679 1.8010 1.8114 1.9747 1.9861 2.7314 2.7315 2.8347 2.8377 2.9517 2.9519 3.7505 3.7532 3.8646 3.8672 3.8796 3.8887 4.3119 4.3165 4.4419 4.4428 4.5305 4.5332 13.8638 13.8662 14.1683 14.1716 14.2087 14.2144 14.9966 14.9977 15.1420 15.1434 k = 0.3333 0.5774 0.3113 ( 3372 PWs) bands (ev): -13.9502 -13.9494 -13.5172 -13.5166 -13.2626 -13.2592 -12.6272 -12.6257 -12.5624 -12.5600 -12.4548 -12.4527 -2.6359 -2.6347 -1.8987 -1.8974 -1.5858 -1.5848 -0.2408 -0.2399 0.0313 0.0317 0.4421 0.4452 1.4792 1.4802 1.8101 1.8206 1.9755 1.9871 2.7508 2.7509 2.8360 2.8388 2.9696 2.9700 3.7524 3.7555 3.8456 3.8527 3.8680 3.8686 4.2823 4.2867 4.4446 4.4455 4.5155 4.5180 13.9047 13.9071 14.1803 14.1831 14.2380 14.2437 14.9651 14.9662 15.1541 15.1562 k = 0.3333 0.5774 0.3254 ( 3369 PWs) bands (ev): -13.9505 -13.9498 -13.4976 -13.4969 -13.2674 -13.2641 -12.6333 -12.6320 -12.5725 -12.5703 -12.4580 -12.4560 -2.5926 -2.5914 -1.9304 -1.9290 -1.5802 -1.5793 -0.2149 -0.2140 0.0301 0.0304 0.3967 0.3995 1.4921 1.4930 1.8197 1.8303 1.9740 1.9857 2.7726 2.7726 2.8365 2.8391 2.9853 2.9858 3.7515 3.7550 3.8137 3.8217 3.8699 3.8715 4.2535 4.2577 4.4471 4.4479 4.5025 4.5048 13.9458 13.9482 14.1938 14.1961 14.2636 14.2694 14.9323 14.9334 15.1677 15.1705 k = 0.3333 0.5774 0.3396 ( 3372 PWs) bands (ev): -13.9507 -13.9500 -13.4781 -13.4773 -13.2736 -13.2703 -12.6382 -12.6371 -12.5823 -12.5804 -12.4608 -12.4591 -2.5488 -2.5475 -1.9639 -1.9625 -1.5751 -1.5743 -0.1870 -0.1862 0.0283 0.0286 0.3516 0.3541 1.5050 1.5058 1.8298 1.8406 1.9705 1.9823 2.7962 2.7964 2.8361 2.8385 2.9980 2.9987 3.7479 3.7520 3.7846 3.7927 3.8740 3.8758 4.2258 4.2298 4.4494 4.4501 4.4915 4.4937 13.9866 13.9888 14.2085 14.2102 14.2851 14.2910 14.8987 14.8999 15.1830 15.1865 k = 0.3333 0.5774 0.3537 ( 3378 PWs) bands (ev): -13.9508 -13.9502 -13.4589 -13.4578 -13.2811 -13.2779 -12.6418 -12.6409 -12.5917 -12.5900 -12.4634 -12.4619 -2.5046 -2.5032 -1.9991 -1.9977 -1.5704 -1.5697 -0.1572 -0.1566 0.0263 0.0265 0.3070 0.3093 1.5174 1.5180 1.8404 1.8513 1.9652 1.9770 2.8211 2.8217 2.8352 2.8377 3.0073 3.0082 3.7419 3.7469 3.7591 3.7669 3.8794 3.8813 4.1996 4.2033 4.4514 4.4519 4.4825 4.4845 14.0262 14.0283 14.2240 14.2252 14.3021 14.3079 14.8652 14.8664 15.2005 15.2046 k = 0.3333 0.5774 0.3678 ( 3378 PWs) bands (ev): -13.9508 -13.9504 -13.4399 -13.4386 -13.2899 -13.2868 -12.6440 -12.6433 -12.6006 -12.5993 -12.4656 -12.4643 -2.4601 -2.4587 -2.0360 -2.0345 -1.5662 -1.5657 -0.1256 -0.1252 0.0242 0.0244 0.2630 0.2650 1.5288 1.5293 1.8514 1.8624 1.9583 1.9702 2.8339 2.8348 2.8479 2.8486 3.0126 3.0135 3.7326 3.7393 3.7400 3.7451 3.8859 3.8878 4.1754 4.1788 4.4531 4.4535 4.4754 4.4771 14.0639 14.0658 14.2401 14.2407 14.3144 14.3201 14.8327 14.8339 15.2204 15.2250 k = 0.3333 0.5774 0.3820 ( 3372 PWs) bands (ev): -13.9508 -13.9505 -13.4213 -13.4199 -13.3000 -13.2971 -12.6449 -12.6445 -12.6089 -12.6080 -12.4674 -12.4664 -2.4155 -2.4140 -2.0743 -2.0728 -1.5628 -1.5623 -0.0923 -0.0921 0.0222 0.0223 0.2196 0.2213 1.5388 1.5392 1.8627 1.8738 1.9502 1.9621 2.8325 2.8336 2.8745 2.8745 3.0133 3.0144 3.7184 3.7279 3.7279 3.7321 3.8929 3.8947 4.1538 4.1568 4.4546 4.4548 4.4699 4.4713 14.0983 14.1000 14.2563 14.2563 14.3219 14.3274 14.8026 14.8036 15.2429 15.2478 k = 0.3333 0.5774 0.3961 ( 3375 PWs) bands (ev): -13.9508 -13.9506 -13.4032 -13.4016 -13.3115 -13.3087 -12.6444 -12.6443 -12.6166 -12.6160 -12.4688 -12.4680 -2.3709 -2.3695 -2.1139 -2.1125 -1.5600 -1.5596 -0.0575 -0.0575 0.0205 0.0206 0.1770 0.1784 1.5470 1.5473 1.8742 1.8854 1.9409 1.9528 2.8312 2.8320 2.9006 2.9008 3.0093 3.0104 3.7066 3.7155 3.7187 3.7239 3.8999 3.9015 4.1356 4.1380 4.4558 4.4558 4.4659 4.4670 14.1280 14.1294 14.2716 14.2721 14.3248 14.3301 14.7762 14.7771 15.2678 15.2730 k = 0.3333 0.5774 0.4103 ( 3375 PWs) bands (ev): -13.9508 -13.9506 -13.3857 -13.3839 -13.3241 -13.3216 -12.6430 -12.6425 -12.6233 -12.6233 -12.4698 -12.4693 -2.3266 -2.3251 -2.1547 -2.1533 -1.5579 -1.5577 -0.0214 -0.0213 0.0191 0.0192 0.1352 0.1364 1.5532 1.5534 1.8858 1.8971 1.9309 1.9428 2.8301 2.8307 2.9257 2.9260 3.0004 3.0016 3.6994 3.7079 3.7104 3.7162 3.9061 3.9073 4.1215 4.1233 4.4567 4.4570 4.4629 4.4637 14.1514 14.1523 14.2860 14.2868 14.3235 14.3285 14.7554 14.7560 15.2949 15.3003 k = 0.3333 0.5774 0.4244 ( 3354 PWs) bands (ev): -13.9507 -13.9507 -13.3691 -13.3669 -13.3379 -13.3357 -12.6407 -12.6394 -12.6297 -12.6288 -12.4703 -12.4700 -2.2828 -2.2812 -2.1965 -2.1951 -1.5566 -1.5565 0.0160 0.0160 0.0183 0.0188 0.0944 0.0953 1.5570 1.5571 1.8975 1.9086 1.9201 1.9321 2.8295 2.8298 2.9490 2.9494 2.9871 2.9882 3.6966 3.7037 3.7049 3.7098 3.9105 3.9112 4.1128 4.1137 4.4576 4.4582 4.4609 4.4614 14.1665 14.1670 14.2990 14.2997 14.3184 14.3237 14.7420 14.7424 15.3236 15.3292 k = 0.3333 0.5774 0.4386 ( 3354 PWs) bands (ev): -13.9507 -13.9507 -13.3553 -13.3508 -13.3508 -13.3507 -12.6391 -12.6351 -12.6351 -12.6315 -12.4704 -12.4704 -2.2422 -2.2378 -2.2378 -2.2363 -1.5562 -1.5562 0.0180 0.0180 0.0539 0.0553 0.0553 0.0554 1.5583 1.5583 1.9089 1.9089 1.9177 1.9234 2.8293 2.8293 2.9675 2.9697 2.9697 2.9735 3.6965 3.7005 3.7058 3.7058 3.9123 3.9123 4.1101 4.1101 4.4582 4.4596 4.4596 4.4600 14.1719 14.1719 14.3069 14.3100 14.3100 14.3192 14.7375 14.7375 15.3491 15.3592 Writing output data file SiO2.save init_run : 0.82s CPU 0.50s WALL ( 1 calls) electrons : 441.21s CPU 328.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.10s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 441.20s CPU 328.05s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.20s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.48s WALL ( 324 calls) cegterg : 400.10s CPU 304.48s WALL ( 843 calls) Called by sum_band: Called by *egterg: h_psi : 245.15s CPU 156.93s WALL ( 15202 calls) s_psi : 13.46s CPU 9.81s WALL ( 15202 calls) g_psi : 0.41s CPU 0.30s WALL ( 14035 calls) cdiaghg : 141.97s CPU 128.14s WALL ( 14359 calls) cegterg:over : 12.00s CPU 9.71s WALL ( 14035 calls) cegterg:upda : 11.19s CPU 9.37s WALL ( 14035 calls) cegterg:last : 4.68s CPU 4.12s WALL ( 1814 calls) cdiaghg:chol : 7.70s CPU 7.13s WALL ( 14359 calls) cdiaghg:inve : 5.10s CPU 4.76s WALL ( 14359 calls) cdiaghg:para : 8.35s CPU 7.59s WALL ( 28718 calls) Called by h_psi: h_psi:vloc : 212.05s CPU 132.45s WALL ( 15202 calls) h_psi:vnl : 32.62s CPU 24.14s WALL ( 15202 calls) add_vuspsi : 18.46s CPU 13.38s WALL ( 15202 calls) General routines calbec : 14.13s CPU 10.71s WALL ( 15202 calls) fft : 0.11s CPU 0.07s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 202.43s CPU 125.06s WALL ( 1183320 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.38s CPU 0.71s WALL ( 648 calls) Parallel routines fft_scatter : 66.16s CPU 48.36s WALL ( 1183343 calls) PWSCF : 7m37.64s CPU 5m54.86s WALL This run was terminated on: 4:48:18 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=