Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiO2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 33 9 1700 738 117 Max 58 34 10 1704 759 121 Sum 2053 1189 349 61239 26933 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.5755 a.u. unit-cell volume = 620.8218 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 9.575482 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found (10 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 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0065608 0.0092784), wk = 0.0034014 k( 3) = ( 0.0227273 -0.0131216 0.0185567), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0196824 0.0278351), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0328040 0.0463918), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0393648 0.0556702), wk = 0.0034014 k( 8) = ( 0.0795455 -0.0459256 0.0649486), wk = 0.0034014 k( 9) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0034014 k( 10) = ( 0.1022727 -0.0590472 0.0835053), wk = 0.0034014 k( 11) = ( 0.1136364 -0.0656080 0.0927837), wk = 0.0034014 k( 12) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0034014 k( 13) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0034014 k( 14) = ( 0.1477273 -0.0852904 0.1206188), wk = 0.0034014 k( 15) = ( 0.1590909 -0.0918512 0.1298972), wk = 0.0034014 k( 16) = ( 0.1704546 -0.0984120 0.1391756), wk = 0.0034014 k( 17) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0034014 k( 18) = ( 0.1931818 -0.1115336 0.1577323), wk = 0.0034014 k( 19) = ( 0.2045454 -0.1180944 0.1670107), wk = 0.0034014 k( 20) = ( 0.2159091 -0.1246552 0.1762890), wk = 0.0034014 k( 21) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0034014 k( 22) = ( 0.2386364 -0.1377768 0.1948458), wk = 0.0034014 k( 23) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0034014 k( 24) = ( 0.2613636 -0.1508984 0.2134025), wk = 0.0034014 k( 25) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0034014 k( 26) = ( 0.2840909 -0.1640200 0.2319593), wk = 0.0034014 k( 27) = ( 0.2954545 -0.1705808 0.2412376), wk = 0.0034014 k( 28) = ( 0.3068182 -0.1771416 0.2505160), wk = 0.0034014 k( 29) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0034014 k( 30) = ( 0.3295455 -0.1902632 0.2690727), wk = 0.0034014 k( 31) = ( 0.3409091 -0.1968240 0.2783511), wk = 0.0034014 k( 32) = ( 0.3522727 -0.2033848 0.2876295), wk = 0.0034014 k( 33) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0034014 k( 34) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0034014 k( 35) = ( 0.3863636 -0.2230672 0.3154646), wk = 0.0034014 k( 36) = ( 0.3977273 -0.2296279 0.3247430), wk = 0.0034014 k( 37) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0034014 k( 38) = ( 0.4204545 -0.2427495 0.3432997), wk = 0.0034014 k( 39) = ( 0.4318182 -0.2493103 0.3525781), wk = 0.0034014 k( 40) = ( 0.4431818 -0.2558711 0.3618564), wk = 0.0034014 k( 41) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0034014 k( 42) = ( 0.4659091 -0.2689927 0.3804132), wk = 0.0034014 k( 43) = ( 0.4772727 -0.2755535 0.3896916), wk = 0.0034014 k( 44) = ( 0.4886364 -0.2821143 0.3989699), wk = 0.0034014 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 k( 46) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 k( 47) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034014 k( 48) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034014 k( 49) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034014 k( 50) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034014 k( 51) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034014 k( 52) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034014 k( 53) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034014 k( 54) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034014 k( 55) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034014 k( 56) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034014 k( 57) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034014 k( 58) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034014 k( 59) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034014 k( 60) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034014 k( 61) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034014 k( 62) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034014 k( 63) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034014 k( 64) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034014 k( 65) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034014 k( 66) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034014 k( 67) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034014 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 69) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 70) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034014 k( 71) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034014 k( 72) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034014 k( 73) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034014 k( 74) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034014 k( 75) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034014 k( 76) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034014 k( 77) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034014 k( 78) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034014 k( 79) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034014 k( 80) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034014 k( 81) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034014 k( 82) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034014 k( 83) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034014 k( 84) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034014 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 86) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 87) = ( 0.3670213 0.2118998 0.5993432), wk = 0.0034014 k( 88) = ( 0.3590426 0.2072933 0.5863140), wk = 0.0034014 k( 89) = ( 0.3510638 0.2026868 0.5732848), wk = 0.0034014 k( 90) = ( 0.3430851 0.1980803 0.5602556), wk = 0.0034014 k( 91) = ( 0.3351064 0.1934738 0.5472264), wk = 0.0034014 k( 92) = ( 0.3271277 0.1888672 0.5341972), wk = 0.0034014 k( 93) = ( 0.3191489 0.1842607 0.5211680), wk = 0.0034014 k( 94) = ( 0.3111702 0.1796542 0.5081388), wk = 0.0034014 k( 95) = ( 0.3031915 0.1750477 0.4951096), wk = 0.0034014 k( 96) = ( 0.2952128 0.1704412 0.4820804), wk = 0.0034014 k( 97) = ( 0.2872340 0.1658347 0.4690512), wk = 0.0034014 k( 98) = ( 0.2792553 0.1612281 0.4560220), wk = 0.0034014 k( 99) = ( 0.2712766 0.1566216 0.4429928), wk = 0.0034014 k( 100) = ( 0.2632979 0.1520151 0.4299636), wk = 0.0034014 k( 101) = ( 0.2553191 0.1474086 0.4169344), wk = 0.0034014 k( 102) = ( 0.2473404 0.1428021 0.4039052), wk = 0.0034014 k( 103) = ( 0.2393617 0.1381955 0.3908760), wk = 0.0034014 k( 104) = ( 0.2313830 0.1335890 0.3778468), wk = 0.0034014 k( 105) = ( 0.2234043 0.1289825 0.3648176), wk = 0.0034014 k( 106) = ( 0.2154255 0.1243760 0.3517884), wk = 0.0034014 k( 107) = ( 0.2074468 0.1197695 0.3387592), wk = 0.0034014 k( 108) = ( 0.1994681 0.1151630 0.3257300), wk = 0.0034014 k( 109) = ( 0.1914894 0.1105564 0.3127008), wk = 0.0034014 k( 110) = ( 0.1835106 0.1059499 0.2996716), wk = 0.0034014 k( 111) = ( 0.1755319 0.1013434 0.2866424), wk = 0.0034014 k( 112) = ( 0.1675532 0.0967369 0.2736132), wk = 0.0034014 k( 113) = ( 0.1595745 0.0921304 0.2605840), wk = 0.0034014 k( 114) = ( 0.1515957 0.0875238 0.2475548), wk = 0.0034014 k( 115) = ( 0.1436170 0.0829173 0.2345256), wk = 0.0034014 k( 116) = ( 0.1356383 0.0783108 0.2214964), wk = 0.0034014 k( 117) = ( 0.1276596 0.0737043 0.2084672), wk = 0.0034014 k( 118) = ( 0.1196809 0.0690978 0.1954380), wk = 0.0034014 k( 119) = ( 0.1117021 0.0644913 0.1824088), wk = 0.0034014 k( 120) = ( 0.1037234 0.0598847 0.1693796), wk = 0.0034014 k( 121) = ( 0.0957447 0.0552782 0.1563504), wk = 0.0034014 k( 122) = ( 0.0877660 0.0506717 0.1433212), wk = 0.0034014 k( 123) = ( 0.0797872 0.0460652 0.1302920), wk = 0.0034014 k( 124) = ( 0.0718085 0.0414587 0.1172628), wk = 0.0034014 k( 125) = ( 0.0638298 0.0368521 0.1042336), wk = 0.0034014 k( 126) = ( 0.0558511 0.0322456 0.0912044), wk = 0.0034014 k( 127) = ( 0.0478723 0.0276391 0.0781752), wk = 0.0034014 k( 128) = ( 0.0398936 0.0230326 0.0651460), wk = 0.0034014 k( 129) = ( 0.0319149 0.0184261 0.0521168), wk = 0.0034014 k( 130) = ( 0.0239362 0.0138196 0.0390876), wk = 0.0034014 k( 131) = ( 0.0159575 0.0092130 0.0260584), wk = 0.0034014 k( 132) = ( 0.0079787 0.0046065 0.0130292), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034014 k( 136) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034014 k( 137) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034014 k( 138) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034014 k( 139) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034014 k( 140) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034014 k( 141) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034014 k( 142) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034014 k( 143) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034014 k( 144) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034014 k( 145) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034014 k( 146) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034014 k( 147) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034014 k( 148) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034014 k( 149) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034014 k( 150) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034014 k( 151) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034014 k( 152) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034014 k( 153) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034014 k( 154) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034014 k( 155) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034014 k( 156) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034014 k( 157) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034014 k( 158) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034014 k( 159) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034014 k( 160) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034014 k( 161) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034014 k( 162) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034014 k( 163) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034014 k( 164) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034014 k( 165) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034014 k( 166) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034014 k( 167) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034014 k( 168) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034014 k( 169) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034014 k( 170) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034014 k( 171) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034014 k( 172) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 173) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 174) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034014 k( 175) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034014 k( 176) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034014 k( 177) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034014 k( 178) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034014 k( 179) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034014 k( 180) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034014 k( 181) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034014 k( 182) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034014 k( 183) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034014 k( 184) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034014 k( 185) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034014 k( 186) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034014 k( 187) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034014 k( 188) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034014 k( 189) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034014 k( 190) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034014 k( 191) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034014 k( 192) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034014 k( 193) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034014 k( 194) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034014 k( 195) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034014 k( 196) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034014 k( 197) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034014 k( 198) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034014 k( 199) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034014 k( 200) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 201) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 202) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034014 k( 203) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034014 k( 204) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034014 k( 205) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034014 k( 206) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034014 k( 207) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034014 k( 208) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034014 k( 209) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034014 k( 210) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034014 k( 211) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034014 k( 212) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034014 k( 213) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034014 k( 214) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034014 k( 215) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034014 k( 216) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034014 k( 217) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 218) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034014 k( 219) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034014 k( 220) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034014 k( 221) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034014 k( 222) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034014 k( 223) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034014 k( 224) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034014 k( 225) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034014 k( 226) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034014 k( 227) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034014 k( 228) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034014 k( 229) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034014 k( 230) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034014 k( 231) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034014 k( 232) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034014 k( 233) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034014 k( 234) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034014 k( 235) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034014 k( 236) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034014 k( 237) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034014 k( 238) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034014 k( 239) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034014 k( 240) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034014 k( 241) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034014 k( 242) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034014 k( 243) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034014 k( 244) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034014 k( 245) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034014 k( 246) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034014 k( 247) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034014 k( 248) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034014 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 250) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034014 k( 251) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034014 k( 252) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034014 k( 253) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034014 k( 254) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034014 k( 255) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034014 k( 256) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034014 k( 257) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034014 k( 258) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034014 k( 259) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034014 k( 260) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034014 k( 261) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034014 k( 262) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034014 k( 263) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034014 k( 264) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034014 k( 265) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034014 k( 266) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034014 k( 267) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034014 k( 268) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034014 k( 269) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034014 k( 270) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034014 k( 271) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034014 k( 272) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034014 k( 273) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034014 k( 274) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034014 k( 275) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034014 k( 276) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034014 k( 277) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034014 k( 278) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034014 k( 279) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034014 k( 280) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034014 k( 281) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034014 k( 282) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034014 k( 283) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034014 k( 284) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034014 k( 285) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034014 k( 286) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034014 k( 287) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034014 k( 288) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034014 k( 289) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034014 k( 290) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034014 k( 291) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034014 k( 292) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034014 k( 293) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034014 k( 294) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0113636 -0.0000000 0.0113636), wk = 0.0034014 k( 3) = ( 0.0227273 0.0000000 0.0227273), wk = 0.0034014 k( 4) = ( 0.0340909 -0.0000000 0.0340909), wk = 0.0034014 k( 5) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0034014 k( 6) = ( 0.0568182 -0.0000000 0.0568182), wk = 0.0034014 k( 7) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0034014 k( 8) = ( 0.0795455 -0.0000000 0.0795455), wk = 0.0034014 k( 9) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0034014 k( 10) = ( 0.1022727 -0.0000000 0.1022727), wk = 0.0034014 k( 11) = ( 0.1136364 -0.0000000 0.1136364), wk = 0.0034014 k( 12) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0034014 k( 13) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0034014 k( 14) = ( 0.1477273 0.0000000 0.1477273), wk = 0.0034014 k( 15) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0034014 k( 16) = ( 0.1704546 -0.0000000 0.1704546), wk = 0.0034014 k( 17) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0034014 k( 18) = ( 0.1931818 -0.0000000 0.1931818), wk = 0.0034014 k( 19) = ( 0.2045454 -0.0000000 0.2045454), wk = 0.0034014 k( 20) = ( 0.2159091 -0.0000000 0.2159091), wk = 0.0034014 k( 21) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0034014 k( 22) = ( 0.2386364 -0.0000000 0.2386364), wk = 0.0034014 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0034014 k( 24) = ( 0.2613636 0.0000000 0.2613636), wk = 0.0034014 k( 25) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0034014 k( 26) = ( 0.2840909 0.0000000 0.2840909), wk = 0.0034014 k( 27) = ( 0.2954545 -0.0000000 0.2954545), wk = 0.0034014 k( 28) = ( 0.3068182 0.0000000 0.3068182), wk = 0.0034014 k( 29) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0034014 k( 30) = ( 0.3295455 0.0000000 0.3295455), wk = 0.0034014 k( 31) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0034014 k( 32) = ( 0.3522727 -0.0000000 0.3522727), wk = 0.0034014 k( 33) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0034014 k( 34) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0034014 k( 35) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0034014 k( 36) = ( 0.3977273 -0.0000000 0.3977273), wk = 0.0034014 k( 37) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0034014 k( 38) = ( 0.4204545 -0.0000000 0.4204545), wk = 0.0034014 k( 39) = ( 0.4318182 -0.0000000 0.4318182), wk = 0.0034014 k( 40) = ( 0.4431818 -0.0000000 0.4431818), wk = 0.0034014 k( 41) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0034014 k( 42) = ( 0.4659091 -0.0000000 0.4659091), wk = 0.0034014 k( 43) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0034014 k( 44) = ( 0.4886364 -0.0000000 0.4886364), wk = 0.0034014 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 k( 47) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034014 k( 48) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034014 k( 49) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034014 k( 50) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0034014 k( 51) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034014 k( 52) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034014 k( 53) = ( 0.5000000 0.0795455 0.5795455), wk = 0.0034014 k( 54) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034014 k( 55) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034014 k( 56) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034014 k( 57) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034014 k( 58) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034014 k( 59) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034014 k( 60) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034014 k( 61) = ( 0.5000000 0.1704546 0.6704546), wk = 0.0034014 k( 62) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034014 k( 63) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034014 k( 64) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034014 k( 65) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034014 k( 66) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034014 k( 67) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034014 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 69) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 70) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034014 k( 71) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034014 k( 72) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034014 k( 73) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034014 k( 74) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034014 k( 75) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034014 k( 76) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034014 k( 77) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034014 k( 78) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034014 k( 79) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034014 k( 80) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034014 k( 81) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034014 k( 82) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034014 k( 83) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034014 k( 84) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034014 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 86) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 87) = ( 0.3670213 0.3670213 0.7340426), wk = 0.0034014 k( 88) = ( 0.3590426 0.3590426 0.7180851), wk = 0.0034014 k( 89) = ( 0.3510638 0.3510638 0.7021277), wk = 0.0034014 k( 90) = ( 0.3430851 0.3430851 0.6861702), wk = 0.0034014 k( 91) = ( 0.3351064 0.3351064 0.6702128), wk = 0.0034014 k( 92) = ( 0.3271277 0.3271277 0.6542553), wk = 0.0034014 k( 93) = ( 0.3191489 0.3191489 0.6382979), wk = 0.0034014 k( 94) = ( 0.3111702 0.3111702 0.6223404), wk = 0.0034014 k( 95) = ( 0.3031915 0.3031915 0.6063830), wk = 0.0034014 k( 96) = ( 0.2952128 0.2952128 0.5904255), wk = 0.0034014 k( 97) = ( 0.2872340 0.2872340 0.5744681), wk = 0.0034014 k( 98) = ( 0.2792553 0.2792553 0.5585106), wk = 0.0034014 k( 99) = ( 0.2712766 0.2712766 0.5425532), wk = 0.0034014 k( 100) = ( 0.2632979 0.2632979 0.5265957), wk = 0.0034014 k( 101) = ( 0.2553191 0.2553192 0.5106383), wk = 0.0034014 k( 102) = ( 0.2473404 0.2473404 0.4946809), wk = 0.0034014 k( 103) = ( 0.2393617 0.2393617 0.4787234), wk = 0.0034014 k( 104) = ( 0.2313830 0.2313830 0.4627660), wk = 0.0034014 k( 105) = ( 0.2234043 0.2234043 0.4468085), wk = 0.0034014 k( 106) = ( 0.2154255 0.2154255 0.4308511), wk = 0.0034014 k( 107) = ( 0.2074468 0.2074468 0.4148936), wk = 0.0034014 k( 108) = ( 0.1994681 0.1994681 0.3989362), wk = 0.0034014 k( 109) = ( 0.1914894 0.1914894 0.3829787), wk = 0.0034014 k( 110) = ( 0.1835106 0.1835106 0.3670213), wk = 0.0034014 k( 111) = ( 0.1755319 0.1755319 0.3510638), wk = 0.0034014 k( 112) = ( 0.1675532 0.1675532 0.3351064), wk = 0.0034014 k( 113) = ( 0.1595745 0.1595745 0.3191489), wk = 0.0034014 k( 114) = ( 0.1515957 0.1515957 0.3031915), wk = 0.0034014 k( 115) = ( 0.1436170 0.1436170 0.2872340), wk = 0.0034014 k( 116) = ( 0.1356383 0.1356383 0.2712766), wk = 0.0034014 k( 117) = ( 0.1276596 0.1276596 0.2553191), wk = 0.0034014 k( 118) = ( 0.1196809 0.1196809 0.2393617), wk = 0.0034014 k( 119) = ( 0.1117021 0.1117021 0.2234043), wk = 0.0034014 k( 120) = ( 0.1037234 0.1037234 0.2074468), wk = 0.0034014 k( 121) = ( 0.0957447 0.0957447 0.1914894), wk = 0.0034014 k( 122) = ( 0.0877660 0.0877660 0.1755319), wk = 0.0034014 k( 123) = ( 0.0797872 0.0797872 0.1595745), wk = 0.0034014 k( 124) = ( 0.0718085 0.0718085 0.1436170), wk = 0.0034014 k( 125) = ( 0.0638298 0.0638298 0.1276596), wk = 0.0034014 k( 126) = ( 0.0558511 0.0558511 0.1117021), wk = 0.0034014 k( 127) = ( 0.0478723 0.0478723 0.0957447), wk = 0.0034014 k( 128) = ( 0.0398936 0.0398936 0.0797872), wk = 0.0034014 k( 129) = ( 0.0319149 0.0319149 0.0638298), wk = 0.0034014 k( 130) = ( 0.0239362 0.0239362 0.0478723), wk = 0.0034014 k( 131) = ( 0.0159575 0.0159575 0.0319149), wk = 0.0034014 k( 132) = ( 0.0079787 0.0079787 0.0159575), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034014 k( 136) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034014 k( 137) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034014 k( 138) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034014 k( 139) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034014 k( 140) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034014 k( 141) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034014 k( 142) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034014 k( 143) = ( 0.1184210 0.1184210 0.1184211), wk = 0.0034014 k( 144) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034014 k( 145) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034014 k( 146) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034014 k( 147) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034014 k( 148) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034014 k( 149) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034014 k( 150) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034014 k( 151) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034014 k( 152) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034014 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 154) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034014 k( 155) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034014 k( 156) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034014 k( 157) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034014 k( 158) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034014 k( 159) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034014 k( 160) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034014 k( 161) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034014 k( 162) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0034014 k( 163) = ( 0.3815789 0.3815790 0.3815790), wk = 0.0034014 k( 164) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034014 k( 165) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034014 k( 166) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034014 k( 167) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034014 k( 168) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034014 k( 169) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034014 k( 170) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034014 k( 171) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034014 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 174) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034014 k( 175) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034014 k( 176) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034014 k( 177) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034014 k( 178) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034014 k( 179) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034014 k( 180) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034014 k( 181) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034014 k( 182) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034014 k( 183) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034014 k( 184) = ( 0.5509259 0.3981482 0.5509259), wk = 0.0034014 k( 185) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034014 k( 186) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034014 k( 187) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034014 k( 188) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034014 k( 189) = ( 0.5740741 0.3518519 0.5740741), wk = 0.0034014 k( 190) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034014 k( 191) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034014 k( 192) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034014 k( 193) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034014 k( 194) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034014 k( 195) = ( 0.6018518 0.2962963 0.6018519), wk = 0.0034014 k( 196) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034014 k( 197) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034014 k( 198) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034014 k( 199) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034014 k( 200) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 201) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 202) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034014 k( 203) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034014 k( 204) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034014 k( 205) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034014 k( 206) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034014 k( 207) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034014 k( 208) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034014 k( 209) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034014 k( 210) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034014 k( 211) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034014 k( 212) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034014 k( 213) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034014 k( 214) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034014 k( 215) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034014 k( 216) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034014 k( 217) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 218) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034014 k( 219) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034014 k( 220) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034014 k( 221) = ( 0.5000000 0.2741936 0.7258065), wk = 0.0034014 k( 222) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034014 k( 223) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034014 k( 224) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034014 k( 225) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034014 k( 226) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034014 k( 227) = ( 0.5000000 0.3225807 0.6774194), wk = 0.0034014 k( 228) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034014 k( 229) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034014 k( 230) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034014 k( 231) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034014 k( 232) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034014 k( 233) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034014 k( 234) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034014 k( 235) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034014 k( 236) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034014 k( 237) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034014 k( 238) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034014 k( 239) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034014 k( 240) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034014 k( 241) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034014 k( 242) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034014 k( 243) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034014 k( 244) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034014 k( 245) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034014 k( 246) = ( 0.5000000 0.4758065 0.5241936), wk = 0.0034014 k( 247) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034014 k( 248) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034014 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 250) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 251) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034014 k( 252) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034014 k( 253) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034014 k( 254) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034014 k( 255) = ( 0.4768519 0.4768519 0.5462963), wk = 0.0034014 k( 256) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034014 k( 257) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034014 k( 258) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034014 k( 259) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034014 k( 260) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034014 k( 261) = ( 0.4490741 0.4490741 0.6018519), wk = 0.0034014 k( 262) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034014 k( 263) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034014 k( 264) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034014 k( 265) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034014 k( 266) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034014 k( 267) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034014 k( 268) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034014 k( 269) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034014 k( 270) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034014 k( 271) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034014 k( 272) = ( 0.3981481 0.3981482 0.7037037), wk = 0.0034014 k( 273) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034014 k( 274) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034014 k( 275) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034014 k( 276) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034014 k( 277) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034014 k( 278) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034014 k( 279) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034014 k( 280) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034014 k( 281) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034014 k( 282) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034014 k( 283) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034014 k( 284) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034014 k( 285) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034014 k( 286) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034014 k( 287) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034014 k( 288) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034014 k( 289) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034014 k( 290) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034014 k( 291) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034014 k( 292) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034014 k( 293) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034014 k( 294) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034014 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 40) NL pseudopotentials 0.18 Mb ( 95, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 190, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SiO2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.8 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.5 secs Computing kpt #: 19 total cpu time spent up to now is 7.9 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.6 secs Computing kpt #: 22 total cpu time spent up to now is 8.9 secs Computing kpt #: 23 total cpu time spent up to now is 9.3 secs Computing kpt #: 24 total cpu time spent up to now is 9.6 secs Computing kpt #: 25 total cpu time spent up to now is 10.0 secs Computing kpt #: 26 total cpu time spent up to now is 10.3 secs Computing kpt #: 27 total cpu time spent up to now is 10.8 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 12.1 secs Computing kpt #: 31 total cpu time spent up to now is 12.6 secs Computing kpt #: 32 total cpu time spent up to now is 13.1 secs Computing kpt #: 33 total cpu time spent up to now is 13.7 secs Computing kpt #: 34 total cpu time spent up to now is 14.2 secs Computing kpt #: 35 total cpu time spent up to now is 14.8 secs Computing kpt #: 36 total cpu time spent up to now is 15.4 secs Computing kpt #: 37 total cpu time spent up to now is 16.0 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 17.3 secs Computing kpt #: 40 total cpu time spent up to now is 18.1 secs Computing kpt #: 41 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 19.3 secs Computing kpt #: 42 total cpu time spent up to now is 20.6 secs Computing kpt #: 43 total cpu time spent up to now is 21.4 secs Computing kpt #: 44 total cpu time spent up to now is 22.2 secs Computing kpt #: 45 total cpu time spent up to now is 22.7 secs Computing kpt #: 46 total cpu time spent up to now is 23.3 secs Computing kpt #: 47 total cpu time spent up to now is 24.0 secs Computing kpt #: 48 total cpu time spent up to now is 24.6 secs Computing kpt #: 49 total cpu time spent up to now is 25.2 secs Computing kpt #: 50 total cpu time spent up to now is 25.8 secs Computing kpt #: 51 total cpu time spent up to now is 26.4 secs Computing kpt #: 52 total cpu time spent up to now is 26.9 secs Computing kpt #: 53 total cpu time spent up to now is 27.5 secs Computing kpt #: 54 total cpu time spent up to now is 28.0 secs Computing kpt #: 55 total cpu time spent up to now is 28.5 secs Computing kpt #: 56 total cpu time spent up to now is 29.0 secs Computing kpt #: 57 total cpu time spent up to now is 29.5 secs Computing kpt #: 58 total cpu time spent up to now is 30.0 secs Computing kpt #: 59 total cpu time spent up to now is 30.4 secs Computing kpt #: 60 total cpu time spent up to now is 30.9 secs Computing kpt #: 61 total cpu time spent up to now is 31.3 secs Computing kpt #: 62 total cpu time spent up to now is 31.7 secs Computing kpt #: 63 total cpu time spent up to now is 32.1 secs Computing kpt #: 64 total cpu time spent up to now is 32.4 secs Computing kpt #: 65 total cpu time spent up to now is 32.8 secs Computing kpt #: 66 total cpu time spent up to now is 33.1 secs Computing kpt #: 67 total cpu time spent up to now is 33.4 secs Computing kpt #: 68 total cpu time spent up to now is 33.8 secs Computing kpt #: 69 total cpu time spent up to now is 34.1 secs Computing kpt #: 70 total cpu time spent up to now is 34.4 secs Computing kpt #: 71 total cpu time spent up to now is 34.8 secs Computing kpt #: 72 total cpu time spent up to now is 35.1 secs Computing kpt #: 73 total cpu time spent up to now is 35.6 secs Computing kpt #: 74 total cpu time spent up to now is 36.0 secs Computing kpt #: 75 total cpu time spent up to now is 36.4 secs Computing kpt #: 76 total cpu time spent up to now is 36.9 secs Computing kpt #: 77 total cpu time spent up to now is 37.4 secs Computing kpt #: 78 total cpu time spent up to now is 37.9 secs Computing kpt #: 79 total cpu time spent up to now is 38.5 secs Computing kpt #: 80 total cpu time spent up to now is 39.0 secs Computing kpt #: 81 total cpu time spent up to now is 39.6 secs Computing kpt #: 82 total cpu time spent up to now is 40.2 secs Computing kpt #: 83 total cpu time spent up to now is 40.8 secs Computing kpt #: 84 total cpu time spent up to now is 41.3 secs Computing kpt #: 85 total cpu time spent up to now is 42.0 secs Computing kpt #: 86 total cpu time spent up to now is 42.6 secs Computing kpt #: 87 total cpu time spent up to now is 43.3 secs Computing kpt #: 88 total cpu time spent up to now is 43.9 secs Computing kpt #: 89 total cpu time spent up to now is 44.4 secs Computing kpt #: 90 total cpu time spent up to now is 44.9 secs Computing kpt #: 91 total cpu time spent up to now is 45.7 secs Computing kpt #: 92 total cpu time spent up to now is 46.5 secs Computing kpt #: 93 total cpu time spent up to now is 47.2 secs Computing kpt #: 94 total cpu time spent up to now is 47.7 secs Computing kpt #: 95 total cpu time spent up to now is 48.2 secs Computing kpt #: 96 total cpu time spent up to now is 48.7 secs Computing kpt #: 97 total cpu time spent up to now is 49.3 secs Computing kpt #: 98 total cpu time spent up to now is 49.8 secs Computing kpt #: 99 total cpu time spent up to now is 50.3 secs Computing kpt #: 100 total cpu time spent up to now is 50.8 secs Computing kpt #: 101 total cpu time spent up to now is 51.4 secs Computing kpt #: 102 total cpu time spent up to now is 51.9 secs Computing kpt #: 103 total cpu time spent up to now is 52.5 secs Computing kpt #: 104 total cpu time spent up to now is 53.1 secs Computing kpt #: 105 total cpu time spent up to now is 54.0 secs Computing kpt #: 106 total cpu time spent up to now is 54.7 secs Computing kpt #: 107 total cpu time spent up to now is 55.2 secs Computing kpt #: 108 total cpu time spent up to now is 55.6 secs Computing kpt #: 109 total cpu time spent up to now is 56.1 secs Computing kpt #: 110 total cpu time spent up to now is 56.5 secs Computing kpt #: 111 total cpu time spent up to now is 56.8 secs Computing kpt #: 112 total cpu time spent up to now is 57.2 secs Computing kpt #: 113 total cpu time spent up to now is 57.5 secs Computing kpt #: 114 total cpu time spent up to now is 57.9 secs Computing kpt #: 115 total cpu time spent up to now is 58.7 secs Computing kpt #: 116 total cpu time spent up to now is 59.0 secs Computing kpt #: 117 total cpu time spent up to now is 59.4 secs Computing kpt #: 118 total cpu time spent up to now is 59.7 secs Computing kpt #: 119 total cpu time spent up to now is 60.1 secs Computing kpt #: 120 total cpu time spent up to now is 60.4 secs Computing kpt #: 121 total cpu time spent up to now is 60.8 secs Computing kpt #: 122 total cpu time spent up to now is 61.1 secs Computing kpt #: 123 total cpu time spent up to now is 61.5 secs Computing kpt #: 124 total cpu time spent up to now is 61.8 secs Computing kpt #: 125 total cpu time spent up to now is 62.2 secs Computing kpt #: 126 total cpu time spent up to now is 62.5 secs Computing kpt #: 127 total cpu time spent up to now is 62.8 secs Computing kpt #: 128 total cpu time spent up to now is 63.2 secs Computing kpt #: 129 total cpu time spent up to now is 63.5 secs Computing kpt #: 130 total cpu time spent up to now is 63.8 secs Computing kpt #: 131 total cpu time spent up to now is 64.2 secs Computing kpt #: 132 total cpu time spent up to now is 64.5 secs Computing kpt #: 133 total cpu time spent up to now is 64.8 secs Computing kpt #: 134 total cpu time spent up to now is 65.1 secs Computing kpt #: 135 total cpu time spent up to now is 65.4 secs Computing kpt #: 136 total cpu time spent up to now is 65.8 secs Computing kpt #: 137 total cpu time spent up to now is 66.1 secs Computing kpt #: 138 total cpu time spent up to now is 66.4 secs Computing kpt #: 139 total cpu time spent up to now is 66.8 secs Computing kpt #: 140 total cpu time spent up to now is 67.1 secs Computing kpt #: 141 total cpu time spent up to now is 67.5 secs Computing kpt #: 142 total cpu time spent up to now is 67.8 secs Computing kpt #: 143 total cpu time spent up to now is 68.1 secs Computing kpt #: 144 total cpu time spent up to now is 68.5 secs Computing kpt #: 145 total cpu time spent up to now is 68.8 secs Computing kpt #: 146 total cpu time spent up to now is 69.2 secs Computing kpt #: 147 total cpu time spent up to now is 69.6 secs Computing kpt #: 148 total cpu time spent up to now is 69.9 secs Computing kpt #: 149 total cpu time spent up to now is 70.3 secs Computing kpt #: 150 total cpu time spent up to now is 70.6 secs Computing kpt #: 151 total cpu time spent up to now is 71.0 secs Computing kpt #: 152 total cpu time spent up to now is 71.3 secs Computing kpt #: 153 total cpu time spent up to now is 71.7 secs Computing kpt #: 154 total cpu time spent up to now is 72.0 secs Computing kpt #: 155 total cpu time spent up to now is 72.5 secs Computing kpt #: 156 total cpu time spent up to now is 73.1 secs Computing kpt #: 157 total cpu time spent up to now is 73.6 secs Computing kpt #: 158 total cpu time spent up to now is 74.2 secs Computing kpt #: 159 total cpu time spent up to now is 74.7 secs Computing kpt #: 160 total cpu time spent up to now is 75.3 secs Computing kpt #: 161 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.4 secs Computing kpt #: 162 total cpu time spent up to now is 77.0 secs Computing kpt #: 163 total cpu time spent up to now is 77.8 secs Computing kpt #: 164 total cpu time spent up to now is 78.4 secs Computing kpt #: 165 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 79.5 secs Computing kpt #: 166 total cpu time spent up to now is 80.2 secs Computing kpt #: 167 total cpu time spent up to now is 80.8 secs Computing kpt #: 168 total cpu time spent up to now is 81.4 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 82.5 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 83.6 secs Computing kpt #: 171 total cpu time spent up to now is 84.1 secs Computing kpt #: 172 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 85.1 secs Computing kpt #: 173 total cpu time spent up to now is 85.6 secs Computing kpt #: 174 total cpu time spent up to now is 86.6 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 87.7 secs Computing kpt #: 176 total cpu time spent up to now is 88.7 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.8 secs Computing kpt #: 178 total cpu time spent up to now is 90.7 secs Computing kpt #: 179 total cpu time spent up to now is 91.5 secs Computing kpt #: 180 total cpu time spent up to now is 92.2 secs Computing kpt #: 181 total cpu time spent up to now is 93.1 secs Computing kpt #: 182 total cpu time spent up to now is 93.9 secs Computing kpt #: 183 total cpu time spent up to now is 94.6 secs Computing kpt #: 184 total cpu time spent up to now is 95.4 secs Computing kpt #: 185 total cpu time spent up to now is 96.1 secs Computing kpt #: 186 total cpu time spent up to now is 96.8 secs Computing kpt #: 187 total cpu time spent up to now is 97.4 secs Computing kpt #: 188 total cpu time spent up to now is 98.1 secs Computing kpt #: 189 total cpu time spent up to now is 98.7 secs Computing kpt #: 190 total cpu time spent up to now is 99.3 secs Computing kpt #: 191 total cpu time spent up to now is 99.9 secs Computing kpt #: 192 total cpu time spent up to now is 100.5 secs Computing kpt #: 193 total cpu time spent up to now is 101.1 secs Computing kpt #: 194 total cpu time spent up to now is 101.7 secs Computing kpt #: 195 total cpu time spent up to now is 102.3 secs Computing kpt #: 196 total cpu time spent up to now is 102.9 secs Computing kpt #: 197 total cpu time spent up to now is 103.5 secs Computing kpt #: 198 total cpu time spent up to now is 104.1 secs Computing kpt #: 199 total cpu time spent up to now is 104.7 secs Computing kpt #: 200 total cpu time spent up to now is 105.3 secs Computing kpt #: 201 total cpu time spent up to now is 105.9 secs Computing kpt #: 202 total cpu time spent up to now is 106.5 secs Computing kpt #: 203 total cpu time spent up to now is 107.0 secs Computing kpt #: 204 total cpu time spent up to now is 107.6 secs Computing kpt #: 205 total cpu time spent up to now is 108.2 secs Computing kpt #: 206 total cpu time spent up to now is 108.7 secs Computing kpt #: 207 total cpu time spent up to now is 109.2 secs Computing kpt #: 208 total cpu time spent up to now is 109.7 secs Computing kpt #: 209 total cpu time spent up to now is 110.2 secs Computing kpt #: 210 total cpu time spent up to now is 110.7 secs Computing kpt #: 211 total cpu time spent up to now is 111.1 secs Computing kpt #: 212 total cpu time spent up to now is 111.6 secs Computing kpt #: 213 total cpu time spent up to now is 112.0 secs Computing kpt #: 214 total cpu time spent up to now is 112.3 secs Computing kpt #: 215 total cpu time spent up to now is 112.7 secs Computing kpt #: 216 total cpu time spent up to now is 113.0 secs Computing kpt #: 217 total cpu time spent up to now is 113.3 secs Computing kpt #: 218 total cpu time spent up to now is 113.7 secs Computing kpt #: 219 total cpu time spent up to now is 114.0 secs Computing kpt #: 220 total cpu time spent up to now is 114.3 secs Computing kpt #: 221 total cpu time spent up to now is 114.7 secs Computing kpt #: 222 total cpu time spent up to now is 115.0 secs Computing kpt #: 223 total cpu time spent up to now is 115.4 secs Computing kpt #: 224 total cpu time spent up to now is 115.8 secs Computing kpt #: 225 total cpu time spent up to now is 116.1 secs Computing kpt #: 226 total cpu time spent up to now is 116.5 secs Computing kpt #: 227 total cpu time spent up to now is 116.9 secs Computing kpt #: 228 total cpu time spent up to now is 117.3 secs Computing kpt #: 229 total cpu time spent up to now is 117.8 secs Computing kpt #: 230 total cpu time spent up to now is 118.2 secs Computing kpt #: 231 total cpu time spent up to now is 118.6 secs Computing kpt #: 232 total cpu time spent up to now is 119.0 secs Computing kpt #: 233 total cpu time spent up to now is 119.4 secs Computing kpt #: 234 total cpu time spent up to now is 119.9 secs Computing kpt #: 235 total cpu time spent up to now is 120.3 secs Computing kpt #: 236 total cpu time spent up to now is 120.8 secs Computing kpt #: 237 total cpu time spent up to now is 121.4 secs Computing kpt #: 238 total cpu time spent up to now is 121.9 secs Computing kpt #: 239 total cpu time spent up to now is 122.5 secs Computing kpt #: 240 total cpu time spent up to now is 123.0 secs Computing kpt #: 241 total cpu time spent up to now is 123.6 secs Computing kpt #: 242 total cpu time spent up to now is 124.3 secs Computing kpt #: 243 total cpu time spent up to now is 125.0 secs Computing kpt #: 244 total cpu time spent up to now is 126.0 secs Computing kpt #: 245 total cpu time spent up to now is 126.9 secs Computing kpt #: 246 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 128.0 secs Computing kpt #: 247 total cpu time spent up to now is 128.5 secs Computing kpt #: 248 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.6 secs Computing kpt #: 249 total cpu time spent up to now is 130.0 secs Computing kpt #: 250 total cpu time spent up to now is 131.1 secs Computing kpt #: 251 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 132.2 secs Computing kpt #: 252 total cpu time spent up to now is 132.7 secs Computing kpt #: 253 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.7 secs Computing kpt #: 254 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 134.8 secs Computing kpt #: 255 total cpu time spent up to now is 135.6 secs Computing kpt #: 256 total cpu time spent up to now is 136.5 secs Computing kpt #: 257 total cpu time spent up to now is 137.3 secs Computing kpt #: 258 total cpu time spent up to now is 138.1 secs Computing kpt #: 259 total cpu time spent up to now is 138.9 secs Computing kpt #: 260 total cpu time spent up to now is 139.8 secs Computing kpt #: 261 total cpu time spent up to now is 140.5 secs Computing kpt #: 262 total cpu time spent up to now is 141.2 secs Computing kpt #: 263 total cpu time spent up to now is 141.9 secs Computing kpt #: 264 total cpu time spent up to now is 142.6 secs Computing kpt #: 265 total cpu time spent up to now is 143.2 secs Computing kpt #: 266 total cpu time spent up to now is 143.8 secs Computing kpt #: 267 total cpu time spent up to now is 144.5 secs Computing kpt #: 268 total cpu time spent up to now is 145.1 secs Computing kpt #: 269 total cpu time spent up to now is 145.7 secs Computing kpt #: 270 total cpu time spent up to now is 146.3 secs Computing kpt #: 271 total cpu time spent up to now is 146.9 secs Computing kpt #: 272 total cpu time spent up to now is 147.5 secs Computing kpt #: 273 total cpu time spent up to now is 148.1 secs Computing kpt #: 274 total cpu time spent up to now is 148.7 secs Computing kpt #: 275 total cpu time spent up to now is 149.2 secs Computing kpt #: 276 total cpu time spent up to now is 149.8 secs Computing kpt #: 277 total cpu time spent up to now is 150.4 secs Computing kpt #: 278 total cpu time spent up to now is 151.0 secs Computing kpt #: 279 total cpu time spent up to now is 151.6 secs Computing kpt #: 280 total cpu time spent up to now is 152.2 secs Computing kpt #: 281 total cpu time spent up to now is 152.8 secs Computing kpt #: 282 total cpu time spent up to now is 153.4 secs Computing kpt #: 283 total cpu time spent up to now is 154.0 secs Computing kpt #: 284 total cpu time spent up to now is 154.6 secs Computing kpt #: 285 total cpu time spent up to now is 155.3 secs Computing kpt #: 286 total cpu time spent up to now is 155.9 secs Computing kpt #: 287 total cpu time spent up to now is 156.5 secs Computing kpt #: 288 total cpu time spent up to now is 157.2 secs Computing kpt #: 289 total cpu time spent up to now is 157.9 secs Computing kpt #: 290 total cpu time spent up to now is 158.5 secs Computing kpt #: 291 total cpu time spent up to now is 159.2 secs Computing kpt #: 292 total cpu time spent up to now is 159.8 secs Computing kpt #: 293 total cpu time spent up to now is 160.4 secs Computing kpt #: 294 total cpu time spent up to now is 161.0 secs ethr = 3.13E-08, avg # of iterations = 39.8 total cpu time spent up to now is 161.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -19.0161 -19.0161 -16.7386 -16.7386 -16.7202 -16.7202 -16.7202 -16.7202 -9.4512 -9.4512 -5.3240 -5.3240 -5.3048 -5.3048 -5.3048 -5.3048 -1.9666 -1.9666 -1.9666 -1.9666 -1.3355 -1.3355 -1.3034 -1.3034 -1.3034 -1.3034 0.9440 0.9440 0.9629 0.9629 0.9629 0.9629 6.6254 6.6254 10.2511 10.2511 10.2805 10.2805 10.2805 10.2805 k = 0.0114-0.0066 0.0093 ( 3383 PWs) bands (ev): -19.0155 -19.0155 -16.7389 -16.7389 -16.7209 -16.7209 -16.7203 -16.7203 -9.4495 -9.4495 -5.3239 -5.3239 -5.3051 -5.3051 -5.3041 -5.3041 -1.9669 -1.9669 -1.9659 -1.9659 -1.3361 -1.3361 -1.3044 -1.3044 -1.3038 -1.3038 0.9428 0.9428 0.9617 0.9617 0.9617 0.9617 6.6278 6.6278 10.2525 10.2525 10.2813 10.2813 10.2828 10.2828 k = 0.0227-0.0131 0.0186 ( 3399 PWs) bands (ev): -19.0139 -19.0139 -16.7403 -16.7403 -16.7229 -16.7229 -16.7204 -16.7204 -9.4443 -9.4443 -5.3239 -5.3239 -5.3057 -5.3057 -5.3022 -5.3022 -1.9680 -1.9680 -1.9636 -1.9636 -1.3382 -1.3382 -1.3073 -1.3073 -1.3050 -1.3050 0.9393 0.9393 0.9581 0.9581 0.9583 0.9583 6.6350 6.6350 10.2564 10.2564 10.2841 10.2841 10.2895 10.2895 k = 0.0341-0.0197 0.0278 ( 3415 PWs) bands (ev): -19.0112 -19.0112 -16.7432 -16.7432 -16.7256 -16.7256 -16.7206 -16.7206 -9.4357 -9.4357 -5.3251 -5.3251 -5.3056 -5.3056 -5.2990 -5.2990 -1.9697 -1.9697 -1.9599 -1.9599 -1.3420 -1.3420 -1.3118 -1.3118 -1.3069 -1.3069 0.9335 0.9335 0.9522 0.9522 0.9526 0.9526 6.6470 6.6470 10.2610 10.2610 10.2906 10.2906 10.3007 10.3007 k = 0.0455-0.0262 0.0371 ( 3415 PWs) bands (ev): -19.0074 -19.0074 -16.7483 -16.7483 -16.7282 -16.7282 -16.7209 -16.7209 -9.4237 -9.4237 -5.3288 -5.3288 -5.3034 -5.3034 -5.2944 -5.2944 -1.9720 -1.9720 -1.9547 -1.9547 -1.3478 -1.3478 -1.3175 -1.3175 -1.3095 -1.3095 0.9254 0.9254 0.9439 0.9439 0.9447 0.9447 6.6637 6.6637 10.2644 10.2644 10.3027 10.3027 10.3164 10.3164 k = 0.0568-0.0328 0.0464 ( 3411 PWs) bands (ev): -19.0026 -19.0026 -16.7563 -16.7563 -16.7301 -16.7301 -16.7213 -16.7213 -9.4083 -9.4083 -5.3352 -5.3352 -5.2989 -5.2989 -5.2886 -5.2886 -1.9750 -1.9750 -1.9480 -1.9480 -1.3560 -1.3560 -1.3239 -1.3239 -1.3129 -1.3129 0.9150 0.9150 0.9333 0.9333 0.9346 0.9346 6.6851 6.6851 10.2661 10.2661 10.3207 10.3207 10.3364 10.3364 k = 0.0682-0.0394 0.0557 ( 3403 PWs) bands (ev): -18.9966 -18.9966 -16.7670 -16.7670 -16.7315 -16.7315 -16.7217 -16.7217 -9.3895 -9.3895 -5.3440 -5.3440 -5.2925 -5.2925 -5.2816 -5.2816 -1.9786 -1.9786 -1.9398 -1.9398 -1.3671 -1.3671 -1.3305 -1.3305 -1.3171 -1.3171 0.9025 0.9025 0.9205 0.9205 0.9225 0.9225 6.7111 6.7111 10.2668 10.2668 10.3439 10.3439 10.3608 10.3608 k = 0.0795-0.0459 0.0649 ( 3403 PWs) bands (ev): -18.9896 -18.9896 -16.7800 -16.7800 -16.7326 -16.7326 -16.7223 -16.7223 -9.3674 -9.3674 -5.3548 -5.3548 -5.2846 -5.2846 -5.2733 -5.2733 -1.9829 -1.9829 -1.9302 -1.9302 -1.3810 -1.3810 -1.3372 -1.3372 -1.3221 -1.3221 0.8878 0.8878 0.9055 0.9055 0.9083 0.9083 6.7417 6.7417 10.2668 10.2668 10.3720 10.3720 10.3895 10.3895 k = 0.0909-0.0525 0.0742 ( 3403 PWs) bands (ev): -18.9815 -18.9815 -16.7953 -16.7953 -16.7335 -16.7335 -16.7229 -16.7229 -9.3421 -9.3421 -5.3676 -5.3676 -5.2753 -5.2753 -5.2638 -5.2638 -1.9877 -1.9877 -1.9191 -1.9191 -1.3976 -1.3976 -1.3442 -1.3442 -1.3279 -1.3279 0.8710 0.8710 0.8885 0.8885 0.8922 0.8922 6.7768 6.7768 10.2663 10.2663 10.4045 10.4045 10.4223 10.4223 k = 0.1023-0.0590 0.0835 ( 3395 PWs) bands (ev): -18.9724 -18.9724 -16.8126 -16.8126 -16.7343 -16.7343 -16.7236 -16.7236 -9.3137 -9.3137 -5.3823 -5.3823 -5.2647 -5.2647 -5.2532 -5.2532 -1.9931 -1.9931 -1.9065 -1.9065 -1.4166 -1.4166 -1.3516 -1.3516 -1.3344 -1.3344 0.8521 0.8521 0.8696 0.8696 0.8744 0.8744 6.8163 6.8163 10.2654 10.2654 10.4412 10.4412 10.4592 10.4592 k = 0.1136-0.0656 0.0928 ( 3391 PWs) bands (ev): -18.9621 -18.9621 -16.8318 -16.8318 -16.7351 -16.7351 -16.7243 -16.7243 -9.2821 -9.2821 -5.3989 -5.3989 -5.2529 -5.2529 -5.2414 -5.2414 -1.9991 -1.9991 -1.8925 -1.8925 -1.4377 -1.4377 -1.3595 -1.3595 -1.3417 -1.3417 0.8310 0.8310 0.8490 0.8490 0.8550 0.8550 6.8600 6.8600 10.2641 10.2641 10.4821 10.4821 10.5001 10.5001 k = 0.1250-0.0722 0.1021 ( 3399 PWs) bands (ev): -18.9509 -18.9509 -16.8529 -16.8529 -16.7359 -16.7359 -16.7252 -16.7252 -9.2475 -9.2475 -5.4174 -5.4174 -5.2399 -5.2399 -5.2284 -5.2284 -2.0056 -2.0056 -1.8770 -1.8770 -1.4608 -1.4608 -1.3679 -1.3679 -1.3499 -1.3499 0.8079 0.8079 0.8269 0.8269 0.8340 0.8340 6.9079 6.9079 10.2623 10.2623 10.5268 10.5268 10.5448 10.5448 k = 0.1364-0.0787 0.1113 ( 3391 PWs) bands (ev): -18.9386 -18.9386 -16.8757 -16.8757 -16.7367 -16.7367 -16.7260 -16.7260 -9.2100 -9.2100 -5.4377 -5.4377 -5.2258 -5.2258 -5.2144 -5.2144 -2.0127 -2.0127 -1.8601 -1.8601 -1.4855 -1.4855 -1.3771 -1.3771 -1.3589 -1.3589 0.7826 0.7826 0.8035 0.8035 0.8117 0.8117 6.9599 6.9599 10.2600 10.2600 10.5754 10.5754 10.5933 10.5933 k = 0.1477-0.0853 0.1206 ( 3383 PWs) bands (ev): -18.9252 -18.9252 -16.9002 -16.9002 -16.7375 -16.7375 -16.7270 -16.7270 -9.1696 -9.1696 -5.4599 -5.4599 -5.2106 -5.2106 -5.1994 -5.1994 -2.0202 -2.0202 -1.8418 -1.8418 -1.5117 -1.5117 -1.3869 -1.3869 -1.3686 -1.3686 0.7551 0.7551 0.7792 0.7792 0.7882 0.7882 7.0158 7.0158 10.2573 10.2573 10.6276 10.6276 10.6454 10.6454 k = 0.1591-0.0919 0.1299 ( 3383 PWs) bands (ev): -18.9108 -18.9108 -16.9263 -16.9263 -16.7384 -16.7384 -16.7280 -16.7280 -9.1264 -9.1264 -5.4840 -5.4840 -5.1945 -5.1945 -5.1834 -5.1834 -2.0281 -2.0281 -1.8221 -1.8221 -1.5392 -1.5392 -1.3975 -1.3975 -1.3792 -1.3792 0.7256 0.7256 0.7539 0.7539 0.7636 0.7636 7.0755 7.0755 10.2540 10.2540 10.6833 10.6833 10.7009 10.7009 k = 0.1705-0.0984 0.1392 ( 3383 PWs) bands (ev): -18.8954 -18.8954 -16.9539 -16.9539 -16.7392 -16.7392 -16.7290 -16.7290 -9.0806 -9.0806 -5.5101 -5.5101 -5.1773 -5.1773 -5.1664 -5.1664 -2.0364 -2.0364 -1.8010 -1.8010 -1.5677 -1.5677 -1.4088 -1.4088 -1.3906 -1.3906 0.6940 0.6940 0.7279 0.7279 0.7381 0.7381 7.1388 7.1388 10.2502 10.2502 10.7423 10.7423 10.7598 10.7598 k = 0.1818-0.1050 0.1485 ( 3395 PWs) bands (ev): -18.8790 -18.8790 -16.9829 -16.9829 -16.7401 -16.7401 -16.7301 -16.7301 -9.0323 -9.0323 -5.5381 -5.5381 -5.1593 -5.1593 -5.1486 -5.1486 -2.0450 -2.0450 -1.7785 -1.7785 -1.5972 -1.5972 -1.4209 -1.4209 -1.4029 -1.4029 0.6605 0.6605 0.7014 0.7014 0.7119 0.7119 7.2056 7.2056 10.2458 10.2458 10.8045 10.8045 10.8218 10.8218 k = 0.1932-0.1115 0.1577 ( 3387 PWs) bands (ev): -18.8615 -18.8615 -17.0133 -17.0133 -16.7410 -16.7410 -16.7312 -16.7312 -8.9814 -8.9814 -5.5681 -5.5681 -5.1405 -5.1405 -5.1300 -5.1300 -2.0540 -2.0540 -1.7546 -1.7546 -1.6274 -1.6274 -1.4337 -1.4337 -1.4159 -1.4159 0.6253 0.6253 0.6744 0.6744 0.6852 0.6852 7.2757 7.2757 10.2407 10.2407 10.8697 10.8697 10.8868 10.8868 k = 0.2045-0.1181 0.1670 ( 3379 PWs) bands (ev): -18.8430 -18.8430 -17.0449 -17.0449 -16.7420 -16.7420 -16.7324 -16.7324 -8.9283 -8.9283 -5.6000 -5.6000 -5.1208 -5.1208 -5.1106 -5.1106 -2.0632 -2.0632 -1.7293 -1.7293 -1.6581 -1.6581 -1.4472 -1.4472 -1.4297 -1.4297 0.5883 0.5883 0.6472 0.6472 0.6581 0.6581 7.3489 7.3489 10.2350 10.2350 10.9378 10.9378 10.9546 10.9546 k = 0.2159-0.1247 0.1763 ( 3375 PWs) bands (ev): -18.8236 -18.8236 -17.0777 -17.0777 -16.7429 -16.7429 -16.7336 -16.7336 -8.8728 -8.8728 -5.6340 -5.6340 -5.1005 -5.1005 -5.0905 -5.0905 -2.0727 -2.0727 -1.7028 -1.7028 -1.6890 -1.6890 -1.4614 -1.4614 -1.4443 -1.4443 0.5497 0.5497 0.6198 0.6198 0.6308 0.6308 7.4251 7.4251 10.2286 10.2286 11.0084 11.0084 11.0250 11.0250 k = 0.2273-0.1312 0.1856 ( 3383 PWs) bands (ev): -18.8032 -18.8032 -17.1115 -17.1115 -16.7438 -16.7438 -16.7348 -16.7348 -8.8153 -8.8153 -5.6699 -5.6699 -5.0796 -5.0796 -5.0699 -5.0699 -2.0823 -2.0823 -1.7203 -1.7203 -1.6749 -1.6749 -1.4764 -1.4764 -1.4595 -1.4595 0.5095 0.5095 0.5924 0.5924 0.6034 0.6034 7.5042 7.5042 10.2215 10.2215 11.0815 11.0815 11.0978 11.0978 k = 0.2386-0.1378 0.1948 ( 3383 PWs) bands (ev): -18.7818 -18.7818 -17.1464 -17.1464 -16.7448 -16.7448 -16.7360 -16.7360 -8.7557 -8.7557 -5.7079 -5.7079 -5.0582 -5.0582 -5.0487 -5.0487 -2.0920 -2.0920 -1.7515 -1.7515 -1.6457 -1.6457 -1.4920 -1.4920 -1.4755 -1.4755 0.4680 0.4680 0.5653 0.5653 0.5761 0.5761 7.5858 7.5858 10.2136 10.2136 11.1567 11.1567 11.1727 11.1727 k = 0.2500-0.1443 0.2041 ( 3399 PWs) bands (ev): -18.7594 -18.7594 -17.1822 -17.1822 -16.7457 -16.7457 -16.7373 -16.7373 -8.6942 -8.6942 -5.7479 -5.7479 -5.0364 -5.0364 -5.0272 -5.0272 -2.1019 -2.1019 -1.7826 -1.7826 -1.6153 -1.6153 -1.5081 -1.5081 -1.4922 -1.4922 0.4252 0.4252 0.5384 0.5384 0.5491 0.5491 7.6698 7.6698 10.2050 10.2050 11.2340 11.2340 11.2497 11.2497 k = 0.2614-0.1509 0.2134 ( 3383 PWs) bands (ev): -18.7361 -18.7361 -17.2188 -17.2188 -16.7467 -16.7467 -16.7385 -16.7385 -8.6308 -8.6308 -5.7899 -5.7899 -5.0142 -5.0142 -5.0053 -5.0053 -2.1117 -2.1117 -1.8133 -1.8133 -1.5836 -1.5836 -1.5249 -1.5249 -1.5093 -1.5093 0.3811 0.3811 0.5119 0.5119 0.5225 0.5225 7.7561 7.7561 10.1957 10.1957 11.3130 11.3130 11.3284 11.3284 k = 0.2727-0.1575 0.2227 ( 3383 PWs) bands (ev): -18.7119 -18.7119 -17.2562 -17.2562 -16.7476 -16.7476 -16.7397 -16.7397 -8.5658 -8.5658 -5.8339 -5.8339 -4.9917 -4.9917 -4.9832 -4.9832 -2.1214 -2.1214 -1.8436 -1.8436 -1.5506 -1.5506 -1.5420 -1.5420 -1.5270 -1.5270 0.3359 0.3359 0.4861 0.4861 0.4964 0.4964 7.8443 7.8443 10.1855 10.1855 11.3934 11.3934 11.4085 11.4085 k = 0.2841-0.1640 0.2320 ( 3391 PWs) bands (ev): -18.6867 -18.6867 -17.2943 -17.2943 -16.7485 -16.7485 -16.7410 -16.7410 -8.4992 -8.4992 -5.8800 -5.8800 -4.9692 -4.9692 -4.9610 -4.9610 -2.1311 -2.1311 -1.8732 -1.8732 -1.5596 -1.5596 -1.5452 -1.5452 -1.5164 -1.5164 0.2897 0.2897 0.4610 0.4610 0.4710 0.4710 7.9342 7.9342 10.1743 10.1743 11.4751 11.4751 11.4898 11.4898 k = 0.2955-0.1706 0.2412 ( 3383 PWs) bands (ev): -18.6606 -18.6606 -17.3330 -17.3330 -16.7494 -16.7494 -16.7422 -16.7422 -8.4311 -8.4311 -5.9281 -5.9281 -4.9466 -4.9466 -4.9388 -4.9388 -2.1405 -2.1405 -1.9021 -1.9021 -1.5775 -1.5775 -1.5636 -1.5636 -1.4811 -1.4811 0.2424 0.2424 0.4366 0.4366 0.4464 0.4464 8.0257 8.0257 10.1623 10.1623 11.5577 11.5577 11.5720 11.5720 k = 0.3068-0.1771 0.2505 ( 3383 PWs) bands (ev): -18.6337 -18.6337 -17.3722 -17.3722 -16.7502 -16.7502 -16.7434 -16.7434 -8.3617 -8.3617 -5.9781 -5.9781 -4.9241 -4.9241 -4.9166 -4.9166 -2.1498 -2.1498 -1.9302 -1.9302 -1.5956 -1.5956 -1.5823 -1.5823 -1.4446 -1.4446 0.1943 0.1943 0.4132 0.4132 0.4226 0.4226 8.1183 8.1183 10.1491 10.1491 11.6409 11.6409 11.6548 11.6548 k = 0.3182-0.1837 0.2598 ( 3387 PWs) bands (ev): -18.6059 -18.6059 -17.4119 -17.4119 -16.7511 -16.7511 -16.7446 -16.7446 -8.2910 -8.2910 -6.0301 -6.0301 -4.9019 -4.9019 -4.8948 -4.8948 -2.1588 -2.1588 -1.9573 -1.9573 -1.6138 -1.6138 -1.6011 -1.6011 -1.4070 -1.4070 0.1454 0.1454 0.3908 0.3908 0.3998 0.3998 8.2120 8.2120 10.1347 10.1347 11.7242 11.7242 11.7378 11.7378 k = 0.3295-0.1903 0.2691 ( 3399 PWs) bands (ev): -18.5772 -18.5772 -17.4520 -17.4520 -16.7519 -16.7519 -16.7457 -16.7457 -8.2192 -8.2192 -6.0840 -6.0840 -4.8800 -4.8800 -4.8733 -4.8733 -2.1674 -2.1674 -1.9833 -1.9833 -1.6319 -1.6319 -1.6200 -1.6200 -1.3683 -1.3683 0.0958 0.0958 0.3695 0.3695 0.3781 0.3781 8.3064 8.3064 10.1190 10.1190 11.8075 11.8075 11.8206 11.8206 k = 0.3409-0.1968 0.2784 ( 3391 PWs) bands (ev): -18.5477 -18.5477 -17.4924 -17.4924 -16.7526 -16.7526 -16.7468 -16.7468 -8.1464 -8.1464 -6.1399 -6.1399 -4.8586 -4.8586 -4.8523 -4.8523 -2.1756 -2.1756 -2.0082 -2.0082 -1.6498 -1.6498 -1.6386 -1.6386 -1.3285 -1.3285 0.0456 0.0456 0.3494 0.3494 0.3575 0.3575 8.4011 8.4011 10.1019 10.1019 11.8902 11.8902 11.9028 11.9028 k = 0.3523-0.2034 0.2876 ( 3383 PWs) bands (ev): -18.5174 -18.5174 -17.5330 -17.5330 -16.7533 -16.7533 -16.7479 -16.7479 -8.0727 -8.0727 -6.1975 -6.1975 -4.8378 -4.8378 -4.8319 -4.8319 -2.1834 -2.1834 -2.0318 -2.0318 -1.6675 -1.6675 -1.6570 -1.6570 -1.2877 -1.2877 -0.0051 -0.0051 0.3305 0.3305 0.3382 0.3382 8.4960 8.4960 10.0830 10.0830 11.9718 11.9718 11.9840 11.9840 k = 0.3636-0.2099 0.2969 ( 3379 PWs) bands (ev): -18.4863 -18.4863 -17.5739 -17.5739 -16.7539 -16.7539 -16.7489 -16.7489 -7.9981 -7.9981 -6.2569 -6.2569 -4.8178 -4.8178 -4.8123 -4.8123 -2.1905 -2.1905 -2.0542 -2.0542 -1.6846 -1.6846 -1.6749 -1.6749 -1.2458 -1.2458 -0.0563 -0.0563 0.3129 0.3129 0.3201 0.3201 8.5906 8.5906 10.0623 10.0623 12.0520 12.0520 12.0637 12.0637 k = 0.3750-0.2165 0.3062 ( 3379 PWs) bands (ev): -18.4544 -18.4544 -17.6149 -17.6149 -16.7545 -16.7545 -16.7499 -16.7499 -7.9229 -7.9229 -6.3181 -6.3181 -4.7987 -4.7987 -4.7936 -4.7936 -2.1971 -2.1971 -2.0752 -2.0752 -1.7012 -1.7012 -1.6922 -1.6922 -1.2031 -1.2031 -0.1079 -0.1079 0.2966 0.2966 0.3033 0.3033 8.6847 8.6847 10.0395 10.0395 12.1302 12.1302 12.1414 12.1414 k = 0.3864-0.2231 0.3155 ( 3379 PWs) bands (ev): -18.4218 -18.4218 -17.6560 -17.6560 -16.7551 -16.7551 -16.7509 -16.7509 -7.8471 -7.8471 -6.3809 -6.3809 -4.7806 -4.7806 -4.7760 -4.7760 -2.2031 -2.2031 -2.0948 -2.0948 -1.7169 -1.7169 -1.7087 -1.7087 -1.1593 -1.1593 -0.1598 -0.1598 0.2817 0.2817 0.2878 0.2878 8.7778 8.7778 10.0143 10.0143 12.2059 12.2059 12.2165 12.2165 k = 0.3977-0.2296 0.3247 ( 3386 PWs) bands (ev): -18.3885 -18.3885 -17.6971 -17.6971 -16.7555 -16.7555 -16.7517 -16.7517 -7.7709 -7.7709 -6.4453 -6.4453 -4.7638 -4.7638 -4.7596 -4.7596 -2.2082 -2.2082 -2.1130 -2.1130 -1.7318 -1.7318 -1.7243 -1.7243 -1.1147 -1.1147 -0.2120 -0.2120 0.2682 0.2682 0.2737 0.2737 8.8697 8.8697 9.9866 9.9866 12.2784 12.2784 12.2884 12.2884 k = 0.4091-0.2362 0.3340 ( 3378 PWs) bands (ev): -18.3544 -18.3544 -17.7382 -17.7382 -16.7559 -16.7559 -16.7526 -16.7526 -7.6943 -7.6943 -6.5112 -6.5112 -4.7482 -4.7482 -4.7445 -4.7445 -2.2126 -2.2126 -2.1298 -2.1298 -1.7455 -1.7455 -1.7389 -1.7389 -1.0692 -1.0692 -0.2643 -0.2643 0.2561 0.2561 0.2610 0.2610 8.9599 8.9599 9.9560 9.9560 12.3473 12.3473 12.3567 12.3567 k = 0.4205-0.2427 0.3433 ( 3378 PWs) bands (ev): -18.3197 -18.3197 -17.7792 -17.7792 -16.7563 -16.7563 -16.7533 -16.7533 -7.6174 -7.6174 -6.5786 -6.5786 -4.7341 -4.7341 -4.7308 -4.7308 -2.2162 -2.2162 -2.1451 -2.1451 -1.7580 -1.7580 -1.7522 -1.7522 -1.0229 -1.0229 -0.3166 -0.3166 0.2454 0.2454 0.2498 0.2498 9.0480 9.0480 9.9222 9.9222 12.4118 12.4118 12.4206 12.4206 k = 0.4318-0.2493 0.3526 ( 3382 PWs) bands (ev): -18.2843 -18.2843 -17.8200 -17.8200 -16.7566 -16.7566 -16.7540 -16.7540 -7.5405 -7.5405 -6.6472 -6.6472 -4.7216 -4.7216 -4.7187 -4.7187 -2.2188 -2.2188 -2.1589 -2.1589 -1.7691 -1.7691 -1.7641 -1.7641 -0.9759 -0.9759 -0.3690 -0.3690 0.2362 0.2362 0.2399 0.2399 9.1338 9.1338 9.8851 9.8851 12.4714 12.4714 12.4796 12.4796 k = 0.4432-0.2559 0.3619 ( 3362 PWs) bands (ev): -18.2482 -18.2482 -17.8607 -17.8607 -16.7568 -16.7568 -16.7546 -16.7546 -7.4635 -7.4635 -6.7172 -6.7172 -4.7107 -4.7107 -4.7083 -4.7083 -2.2204 -2.2204 -2.1713 -2.1713 -1.7786 -1.7786 -1.7745 -1.7745 -0.9281 -0.9281 -0.4213 -0.4213 0.2284 0.2284 0.2316 0.2316 9.2169 9.2169 9.8444 9.8444 12.5256 12.5256 12.5333 12.5333 k = 0.4545-0.2624 0.3711 ( 3354 PWs) bands (ev): -18.2116 -18.2116 -17.9012 -17.9012 -16.7569 -16.7569 -16.7552 -16.7552 -7.3866 -7.3866 -6.7883 -6.7883 -4.7016 -4.7016 -4.6997 -4.6997 -2.2210 -2.2210 -2.1822 -2.1822 -1.7866 -1.7866 -1.7832 -1.7832 -0.8796 -0.8796 -0.4736 -0.4736 0.2222 0.2222 0.2247 0.2247 9.2969 9.2969 9.7998 9.7998 12.5726 12.5726 12.5806 12.5808 k = 0.4659-0.2690 0.3804 ( 3362 PWs) bands (ev): -18.1744 -18.1744 -17.9413 -17.9413 -16.7569 -16.7569 -16.7557 -16.7557 -7.3099 -7.3099 -6.8604 -6.8604 -4.6944 -4.6944 -4.6930 -4.6930 -2.2205 -2.2205 -2.1917 -2.1917 -1.7927 -1.7927 -1.7902 -1.7902 -0.8305 -0.8305 -0.5256 -0.5256 0.2173 0.2173 0.2192 0.2192 9.3735 9.3735 9.7513 9.7513 12.6015 12.6016 12.6078 12.6079 k = 0.4773-0.2756 0.3897 ( 3362 PWs) bands (ev): -18.1367 -18.1367 -17.9812 -17.9812 -16.7569 -16.7569 -16.7561 -16.7561 -7.2336 -7.2336 -6.9336 -6.9336 -4.6892 -4.6892 -4.6882 -4.6882 -2.2189 -2.2189 -2.1998 -2.1998 -1.7971 -1.7971 -1.7954 -1.7954 -0.7808 -0.7808 -0.5774 -0.5774 0.2139 0.2139 0.2152 0.2152 9.4465 9.4465 9.6986 9.6986 12.6100 12.6100 12.6128 12.6128 k = 0.4886-0.2821 0.3990 ( 3370 PWs) bands (ev): -18.0985 -18.0985 -18.0207 -18.0207 -16.7568 -16.7568 -16.7564 -16.7564 -7.1577 -7.1577 -7.0075 -7.0075 -4.6859 -4.6859 -4.6855 -4.6855 -2.2160 -2.2160 -2.2066 -2.2066 -1.7996 -1.7996 -1.7987 -1.7987 -0.7307 -0.7307 -0.6289 -0.6289 0.2120 0.2120 0.2127 0.2127 9.5157 9.5157 9.6418 9.6418 12.6142 12.6142 12.6154 12.6154 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -18.0599 -18.0599 -18.0598 -18.0598 -16.7567 -16.7567 -16.7566 -16.7566 -7.0823 -7.0823 -7.0823 -7.0823 -4.6847 -4.6847 -4.6847 -4.6847 -2.2120 -2.2120 -2.2119 -2.2119 -1.8001 -1.8001 -1.8001 -1.8001 -0.6800 -0.6800 -0.6800 -0.6800 0.2116 0.2116 0.2116 0.2116 9.5808 9.5808 9.5808 9.5808 12.6159 12.6159 12.6159 12.6159 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -18.0599 -18.0599 -18.0598 -18.0598 -16.7567 -16.7567 -16.7566 -16.7566 -7.0823 -7.0823 -7.0823 -7.0823 -4.6847 -4.6847 -4.6847 -4.6847 -2.2120 -2.2120 -2.2119 -2.2119 -1.8001 -1.8001 -1.8001 -1.8001 -0.6800 -0.6800 -0.6800 -0.6800 0.2116 0.2116 0.2116 0.2116 9.5808 9.5808 9.5808 9.5808 12.6159 12.6159 12.6159 12.6159 k = 0.5000-0.2756 0.4175 ( 3362 PWs) bands (ev): -18.0600 -18.0600 -18.0597 -18.0597 -16.7569 -16.7569 -16.7564 -16.7564 -7.0825 -7.0825 -7.0819 -7.0819 -4.6850 -4.6850 -4.6847 -4.6847 -2.2142 -2.2142 -2.2124 -2.2124 -1.7989 -1.7989 -1.7972 -1.7972 -0.6800 -0.6800 -0.6797 -0.6797 0.2106 0.2106 0.2111 0.2111 9.5818 9.5818 9.5819 9.5819 12.5643 12.5643 12.5716 12.5716 k = 0.5000-0.2624 0.4268 ( 3358 PWs) bands (ev): -18.0601 -18.0601 -18.0595 -18.0595 -16.7571 -16.7571 -16.7562 -16.7562 -7.0826 -7.0826 -7.0814 -7.0814 -4.6858 -4.6858 -4.6852 -4.6852 -2.2191 -2.2191 -2.2156 -2.2156 -1.7937 -1.7937 -1.7903 -1.7903 -0.6798 -0.6798 -0.6793 -0.6793 0.2082 0.2082 0.2092 0.2092 9.5849 9.5849 9.5850 9.5850 12.4810 12.4810 12.4889 12.4889 k = 0.5000-0.2493 0.4361 ( 3350 PWs) bands (ev): -18.0603 -18.0603 -18.0593 -18.0593 -16.7573 -16.7573 -16.7560 -16.7560 -7.0826 -7.0826 -7.0807 -7.0807 -4.6869 -4.6869 -4.6861 -4.6861 -2.2262 -2.2262 -2.2211 -2.2211 -1.7847 -1.7847 -1.7798 -1.7798 -0.6794 -0.6794 -0.6788 -0.6788 0.2044 0.2044 0.2059 0.2059 9.5900 9.5900 9.5901 9.5901 12.3923 12.3923 12.4003 12.4003 k = 0.5000-0.2362 0.4454 ( 3346 PWs) bands (ev): -18.0604 -18.0604 -18.0592 -18.0592 -16.7576 -16.7576 -16.7558 -16.7558 -7.0824 -7.0824 -7.0799 -7.0799 -4.6884 -4.6884 -4.6873 -4.6873 -2.2352 -2.2352 -2.2287 -2.2287 -1.7723 -1.7723 -1.7661 -1.7661 -0.6788 -0.6788 -0.6780 -0.6780 0.1992 0.1992 0.2012 0.2012 9.5971 9.5971 9.5973 9.5973 12.3031 12.3031 12.3112 12.3112 k = 0.5000-0.2231 0.4546 ( 3348 PWs) bands (ev): -18.0605 -18.0605 -18.0590 -18.0590 -16.7578 -16.7578 -16.7556 -16.7556 -7.0821 -7.0821 -7.0790 -7.0790 -4.6903 -4.6903 -4.6889 -4.6889 -2.2455 -2.2455 -2.2379 -2.2379 -1.7572 -1.7572 -1.7499 -1.7499 -0.6781 -0.6781 -0.6770 -0.6770 0.1927 0.1927 0.1952 0.1952 9.6061 9.6061 9.6063 9.6063 12.2147 12.2147 12.2229 12.2229 k = 0.5000-0.2099 0.4639 ( 3350 PWs) bands (ev): -18.0607 -18.0607 -18.0589 -18.0589 -16.7580 -16.7580 -16.7555 -16.7555 -7.0817 -7.0817 -7.0780 -7.0780 -4.6924 -4.6924 -4.6908 -4.6908 -2.2568 -2.2568 -2.2483 -2.2483 -1.7399 -1.7399 -1.7317 -1.7317 -0.6771 -0.6771 -0.6758 -0.6758 0.1849 0.1849 0.1880 0.1880 9.6169 9.6169 9.6172 9.6172 12.1280 12.1280 12.1361 12.1361 k = 0.5000-0.1968 0.4732 ( 3354 PWs) bands (ev): -18.0608 -18.0608 -18.0587 -18.0587 -16.7583 -16.7583 -16.7553 -16.7553 -7.0811 -7.0811 -7.0769 -7.0769 -4.6949 -4.6949 -4.6930 -4.6930 -2.2687 -2.2687 -2.2593 -2.2593 -1.7208 -1.7208 -1.7119 -1.7119 -0.6760 -0.6760 -0.6745 -0.6745 0.1761 0.1761 0.1797 0.1797 9.6295 9.6295 9.6298 9.6298 12.0432 12.0432 12.0515 12.0515 k = 0.5000-0.1837 0.4825 ( 3358 PWs) bands (ev): -18.0609 -18.0609 -18.0585 -18.0585 -16.7585 -16.7585 -16.7551 -16.7551 -7.0805 -7.0805 -7.0757 -7.0757 -4.6975 -4.6975 -4.6954 -4.6954 -2.2807 -2.2807 -2.2707 -2.2707 -1.7007 -1.7007 -1.6911 -1.6911 -0.6747 -0.6747 -0.6729 -0.6729 0.1664 0.1664 0.1704 0.1704 9.6435 9.6435 9.6439 9.6439 11.9609 11.9609 11.9693 11.9693 k = 0.5000-0.1706 0.4918 ( 3354 PWs) bands (ev): -18.0610 -18.0610 -18.0584 -18.0584 -16.7587 -16.7587 -16.7550 -16.7550 -7.0798 -7.0798 -7.0745 -7.0745 -4.7004 -4.7004 -4.6980 -4.6980 -2.2927 -2.2927 -2.2821 -2.2821 -1.6798 -1.6798 -1.6697 -1.6697 -0.6733 -0.6733 -0.6712 -0.6712 0.1558 0.1558 0.1604 0.1604 9.6590 9.6590 9.6595 9.6595 11.8813 11.8813 11.8898 11.8898 k = 0.5000-0.1575 0.5010 ( 3354 PWs) bands (ev): -18.0611 -18.0611 -18.0583 -18.0583 -16.7589 -16.7589 -16.7549 -16.7549 -7.0791 -7.0791 -7.0732 -7.0732 -4.7033 -4.7033 -4.7007 -4.7007 -2.3043 -2.3043 -2.2933 -2.2933 -1.6586 -1.6586 -1.6481 -1.6481 -0.6717 -0.6717 -0.6694 -0.6694 0.1447 0.1447 0.1497 0.1497 9.6757 9.6757 9.6763 9.6763 11.8049 11.8049 11.8135 11.8135 k = 0.5000-0.1443 0.5103 ( 3366 PWs) bands (ev): -18.0612 -18.0612 -18.0581 -18.0581 -16.7591 -16.7591 -16.7548 -16.7548 -7.0783 -7.0783 -7.0720 -7.0720 -4.7063 -4.7063 -4.7035 -4.7035 -2.3154 -2.3154 -2.3041 -2.3041 -1.6375 -1.6375 -1.6267 -1.6267 -0.6699 -0.6699 -0.6674 -0.6674 0.1331 0.1331 0.1387 0.1387 9.6933 9.6933 9.6940 9.6940 11.7318 11.7318 11.7406 11.7406 k = 0.5000-0.1312 0.5196 ( 3368 PWs) bands (ev): -18.0613 -18.0613 -18.0580 -18.0580 -16.7593 -16.7593 -16.7546 -16.7546 -7.0775 -7.0775 -7.0708 -7.0708 -4.7093 -4.7093 -4.7063 -4.7063 -2.3259 -2.3259 -2.3143 -2.3143 -1.6169 -1.6169 -1.6058 -1.6058 -0.6681 -0.6681 -0.6653 -0.6653 0.1213 0.1213 0.1274 0.1274 9.7115 9.7115 9.7123 9.7123 11.6627 11.6627 11.6716 11.6716 k = 0.5000-0.1181 0.5289 ( 3370 PWs) bands (ev): -18.0614 -18.0614 -18.0579 -18.0579 -16.7595 -16.7595 -16.7545 -16.7545 -7.0767 -7.0767 -7.0695 -7.0695 -4.7122 -4.7122 -4.7090 -4.7090 -2.3357 -2.3357 -2.3238 -2.3238 -1.5971 -1.5971 -1.5858 -1.5858 -0.6662 -0.6662 -0.6631 -0.6631 0.1095 0.1095 0.1161 0.1161 9.7301 9.7301 9.7310 9.7310 11.5978 11.5978 11.6068 11.6068 k = 0.5000-0.1050 0.5381 ( 3366 PWs) bands (ev): -18.0614 -18.0614 -18.0578 -18.0578 -16.7597 -16.7597 -16.7545 -16.7545 -7.0759 -7.0759 -7.0684 -7.0684 -4.7150 -4.7150 -4.7116 -4.7116 -2.3446 -2.3446 -2.3325 -2.3325 -1.5785 -1.5785 -1.5670 -1.5670 -0.6643 -0.6643 -0.6609 -0.6609 0.0980 0.0980 0.1051 0.1051 9.7486 9.7486 9.7497 9.7497 11.5376 11.5376 11.5468 11.5468 k = 0.5000-0.0919 0.5474 ( 3366 PWs) bands (ev): -18.0615 -18.0615 -18.0577 -18.0577 -16.7598 -16.7598 -16.7544 -16.7544 -7.0752 -7.0752 -7.0673 -7.0673 -4.7176 -4.7176 -4.7140 -4.7140 -2.3526 -2.3526 -2.3403 -2.3403 -1.5612 -1.5612 -1.5496 -1.5496 -0.6624 -0.6624 -0.6587 -0.6587 0.0871 0.0871 0.0945 0.0945 9.7666 9.7666 9.7679 9.7679 11.4826 11.4826 11.4920 11.4920 k = 0.5000-0.0787 0.5567 ( 3374 PWs) bands (ev): -18.0615 -18.0615 -18.0576 -18.0576 -16.7599 -16.7599 -16.7543 -16.7543 -7.0745 -7.0745 -7.0664 -7.0664 -4.7200 -4.7200 -4.7163 -4.7163 -2.3596 -2.3596 -2.3472 -2.3472 -1.5457 -1.5457 -1.5339 -1.5339 -0.6605 -0.6605 -0.6566 -0.6566 0.0769 0.0769 0.0848 0.0848 9.7837 9.7837 9.7851 9.7851 11.4334 11.4334 11.4429 11.4429 k = 0.5000-0.0656 0.5660 ( 3366 PWs) bands (ev): -18.0616 -18.0616 -18.0575 -18.0575 -16.7601 -16.7601 -16.7543 -16.7543 -7.0739 -7.0739 -7.0655 -7.0655 -4.7221 -4.7221 -4.7182 -4.7182 -2.3656 -2.3656 -2.3531 -2.3531 -1.5321 -1.5321 -1.5202 -1.5202 -0.6588 -0.6588 -0.6546 -0.6546 0.0677 0.0677 0.0760 0.0760 9.7994 9.7994 9.8009 9.8009 11.3904 11.3904 11.4001 11.4001 k = 0.5000-0.0525 0.5753 ( 3370 PWs) bands (ev): -18.0616 -18.0616 -18.0574 -18.0574 -16.7602 -16.7602 -16.7542 -16.7542 -7.0734 -7.0734 -7.0648 -7.0648 -4.7239 -4.7239 -4.7199 -4.7199 -2.3705 -2.3705 -2.3579 -2.3579 -1.5206 -1.5206 -1.5087 -1.5087 -0.6573 -0.6573 -0.6529 -0.6529 0.0599 0.0599 0.0684 0.0684 9.8131 9.8131 9.8148 9.8148 11.3543 11.3543 11.3641 11.3641 k = 0.5000-0.0394 0.5845 ( 3370 PWs) bands (ev): -18.0616 -18.0616 -18.0574 -18.0574 -16.7602 -16.7602 -16.7542 -16.7542 -7.0730 -7.0730 -7.0642 -7.0642 -4.7253 -4.7253 -4.7213 -4.7213 -2.3744 -2.3744 -2.3617 -2.3617 -1.5115 -1.5115 -1.4995 -1.4995 -0.6561 -0.6561 -0.6515 -0.6515 0.0535 0.0535 0.0623 0.0623 9.8244 9.8244 9.8262 9.8262 11.3255 11.3255 11.3355 11.3355 k = 0.5000-0.0262 0.5938 ( 3386 PWs) bands (ev): -18.0617 -18.0617 -18.0574 -18.0574 -16.7603 -16.7603 -16.7542 -16.7542 -7.0727 -7.0727 -7.0638 -7.0638 -4.7263 -4.7263 -4.7223 -4.7223 -2.3772 -2.3772 -2.3645 -2.3645 -1.5049 -1.5049 -1.4929 -1.4929 -0.6551 -0.6551 -0.6504 -0.6504 0.0488 0.0488 0.0578 0.0578 9.8328 9.8328 9.8347 9.8347 11.3045 11.3045 11.3146 11.3146 k = 0.5000-0.0131 0.6031 ( 3380 PWs) bands (ev): -18.0617 -18.0617 -18.0573 -18.0573 -16.7603 -16.7603 -16.7541 -16.7541 -7.0725 -7.0725 -7.0635 -7.0635 -4.7269 -4.7269 -4.7228 -4.7228 -2.3789 -2.3789 -2.3661 -2.3661 -1.5009 -1.5009 -1.4888 -1.4888 -0.6545 -0.6545 -0.6497 -0.6497 0.0459 0.0459 0.0550 0.0550 9.8380 9.8380 9.8400 9.8400 11.2918 11.2918 11.3020 11.3020 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -18.0617 -18.0617 -18.0573 -18.0573 -16.7603 -16.7603 -16.7541 -16.7541 -7.0724 -7.0724 -7.0634 -7.0634 -4.7272 -4.7272 -4.7230 -4.7230 -2.3794 -2.3794 -2.3667 -2.3667 -1.4996 -1.4996 -1.4875 -1.4875 -0.6543 -0.6543 -0.6495 -0.6495 0.0449 0.0449 0.0541 0.0541 9.8398 9.8398 9.8418 9.8418 11.2875 11.2875 11.2977 11.2977 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -18.0617 -18.0617 -18.0573 -18.0573 -16.7603 -16.7603 -16.7541 -16.7541 -7.0724 -7.0724 -7.0634 -7.0634 -4.7272 -4.7272 -4.7230 -4.7230 -2.3794 -2.3794 -2.3667 -2.3667 -1.4996 -1.4996 -1.4875 -1.4875 -0.6543 -0.6543 -0.6495 -0.6495 0.0449 0.0449 0.0541 0.0541 9.8398 9.8398 9.8418 9.8418 11.2875 11.2875 11.2977 11.2977 k = 0.4922 0.0135 0.6124 ( 3380 PWs) bands (ev): -18.0778 -18.0778 -18.0411 -18.0411 -16.7603 -16.7603 -16.7541 -16.7541 -7.1071 -7.1071 -7.0289 -7.0289 -4.7290 -4.7290 -4.7216 -4.7216 -2.3861 -2.3861 -2.3588 -2.3588 -1.5157 -1.5157 -1.4722 -1.4722 -0.6566 -0.6566 -0.6480 -0.6480 0.0258 0.0258 0.0748 0.0748 9.8296 9.8296 9.8491 9.8491 11.2505 11.2505 11.3380 11.3380 k = 0.4844 0.0271 0.6124 ( 3374 PWs) bands (ev): -18.0949 -18.0949 -18.0238 -18.0238 -16.7603 -16.7603 -16.7540 -16.7540 -7.1441 -7.1441 -6.9921 -6.9921 -4.7323 -4.7323 -4.7194 -4.7194 -2.3964 -2.3964 -2.3453 -2.3453 -1.5386 -1.5386 -1.4517 -1.4517 -0.6640 -0.6640 -0.6423 -0.6423 0.0023 0.0023 0.1024 0.1024 9.8189 9.8189 9.8519 9.8519 11.2090 11.2090 11.3883 11.3883 k = 0.4766 0.0406 0.6124 ( 3378 PWs) bands (ev): -18.1109 -18.1109 -18.0074 -18.0074 -16.7604 -16.7604 -16.7538 -16.7538 -7.1793 -7.1793 -6.9571 -6.9571 -4.7363 -4.7363 -4.7172 -4.7172 -2.4066 -2.4066 -2.3297 -2.3297 -1.5635 -1.5635 -1.4307 -1.4307 -0.6750 -0.6750 -0.6336 -0.6336 -0.0216 -0.0216 0.1320 0.1320 9.8085 9.8085 9.8503 9.8503 11.1682 11.1682 11.4426 11.4426 k = 0.4688 0.0541 0.6124 ( 3368 PWs) bands (ev): -18.1259 -18.1259 -17.9920 -17.9920 -16.7604 -16.7604 -16.7536 -16.7536 -7.2125 -7.2125 -6.9242 -6.9242 -4.7405 -4.7405 -4.7151 -4.7151 -2.4163 -2.4163 -2.3125 -2.3125 -1.5900 -1.5900 -1.4093 -1.4093 -0.6887 -0.6887 -0.6224 -0.6224 -0.0458 -0.0458 0.1627 0.1627 9.7986 9.7986 9.8453 9.8453 11.1284 11.1284 11.4994 11.4994 k = 0.4609 0.0677 0.6124 ( 3366 PWs) bands (ev): -18.1397 -18.1397 -17.9776 -17.9776 -16.7605 -16.7605 -16.7533 -16.7533 -7.2436 -7.2436 -6.8935 -6.8935 -4.7449 -4.7449 -4.7133 -4.7133 -2.4255 -2.4255 -2.2938 -2.2938 -1.6176 -1.6176 -1.3879 -1.3879 -0.7044 -0.7044 -0.6092 -0.6092 -0.0703 -0.0703 0.1936 0.1936 9.7892 9.7892 9.8379 9.8379 11.0900 11.0900 11.5569 11.5569 k = 0.4531 0.0812 0.6124 ( 3368 PWs) bands (ev): -18.1524 -18.1524 -17.9643 -17.9643 -16.7605 -16.7605 -16.7530 -16.7530 -7.2724 -7.2724 -6.8649 -6.8649 -4.7494 -4.7494 -4.7117 -4.7117 -2.4340 -2.4340 -2.2740 -2.2740 -1.6461 -1.6461 -1.3665 -1.3665 -0.7215 -0.7215 -0.5941 -0.5941 -0.0949 -0.0949 0.2240 0.2240 9.7803 9.7803 9.8289 9.8289 11.0535 11.0535 11.6136 11.6136 k = 0.4453 0.0947 0.6124 ( 3364 PWs) bands (ev): -18.1639 -18.1639 -17.9522 -17.9522 -16.7606 -16.7606 -16.7527 -16.7527 -7.2988 -7.2988 -6.8388 -6.8388 -4.7539 -4.7539 -4.7103 -4.7103 -2.4418 -2.4418 -2.2531 -2.2531 -1.6752 -1.6752 -1.3454 -1.3454 -0.7395 -0.7395 -0.5774 -0.5774 -0.1196 -0.1196 0.2534 0.2534 9.7720 9.7720 9.8190 9.8190 11.0192 11.0192 11.6680 11.6680 k = 0.4375 0.1083 0.6124 ( 3360 PWs) bands (ev): -18.1743 -18.1743 -17.9413 -17.9413 -16.7607 -16.7607 -16.7524 -16.7524 -7.3228 -7.3228 -6.8151 -6.8151 -4.7582 -4.7582 -4.7090 -4.7090 -2.4488 -2.4488 -2.2314 -2.2314 -1.7045 -1.7045 -1.3247 -1.3247 -0.7579 -0.7579 -0.5595 -0.5595 -0.1443 -0.1443 0.2810 0.2810 9.7643 9.7643 9.8089 9.8089 10.9875 10.9875 11.7187 11.7187 k = 0.4297 0.1218 0.6124 ( 3362 PWs) bands (ev): -18.1835 -18.1835 -17.9315 -17.9315 -16.7608 -16.7608 -16.7520 -16.7520 -7.3441 -7.3441 -6.7939 -6.7939 -4.7622 -4.7622 -4.7079 -4.7079 -2.4551 -2.4551 -2.2090 -2.2090 -1.7338 -1.7338 -1.3048 -1.3048 -0.7763 -0.7763 -0.5406 -0.5406 -0.1689 -0.1689 0.3064 0.3064 9.7573 9.7573 9.7989 9.7989 10.9587 10.9587 11.7644 11.7644 k = 0.4219 0.1353 0.6124 ( 3366 PWs) bands (ev): -18.1914 -18.1914 -17.9230 -17.9230 -16.7608 -16.7608 -16.7517 -16.7517 -7.3628 -7.3628 -6.7753 -6.7753 -4.7660 -4.7660 -4.7070 -4.7070 -2.4606 -2.4606 -2.1862 -2.1862 -1.7627 -1.7627 -1.2859 -1.2859 -0.7941 -0.7941 -0.5210 -0.5210 -0.1932 -0.1932 0.3293 0.3293 9.7511 9.7511 9.7895 9.7895 10.9331 10.9331 11.8042 11.8042 k = 0.4141 0.1488 0.6124 ( 3367 PWs) bands (ev): -18.1982 -18.1982 -17.9158 -17.9158 -16.7609 -16.7609 -16.7514 -16.7514 -7.3788 -7.3788 -6.7595 -6.7595 -4.7693 -4.7693 -4.7062 -4.7062 -2.4653 -2.4653 -2.1636 -2.1636 -1.7906 -1.7906 -1.2685 -1.2685 -0.8107 -0.8107 -0.5010 -0.5010 -0.2169 -0.2169 0.3492 0.3492 9.7458 9.7458 9.7811 9.7811 10.9110 10.9110 11.8375 11.8375 k = 0.4062 0.1624 0.6124 ( 3366 PWs) bands (ev): -18.2038 -18.2038 -17.9098 -17.9098 -16.7610 -16.7610 -16.7512 -16.7512 -7.3919 -7.3919 -6.7464 -6.7464 -4.7721 -4.7721 -4.7056 -4.7056 -2.4691 -2.4691 -2.1417 -2.1417 -1.8169 -1.8169 -1.2530 -1.2530 -0.8257 -0.8257 -0.4812 -0.4812 -0.2397 -0.2397 0.3659 0.3659 9.7413 9.7413 9.7739 9.7739 10.8927 10.8927 11.8640 11.8640 k = 0.3984 0.1759 0.6124 ( 3372 PWs) bands (ev): -18.2081 -18.2081 -17.9052 -17.9052 -16.7610 -16.7610 -16.7510 -16.7510 -7.4022 -7.4022 -6.7362 -6.7362 -4.7744 -4.7744 -4.7051 -4.7051 -2.4721 -2.4721 -2.1214 -2.1214 -1.8406 -1.8406 -1.2400 -1.2400 -0.8384 -0.8384 -0.4623 -0.4623 -0.2608 -0.2608 0.3792 0.3792 9.7377 9.7377 9.7681 9.7681 10.8782 10.8782 11.8841 11.8841 k = 0.3906 0.1894 0.6124 ( 3368 PWs) bands (ev): -18.2112 -18.2112 -17.9019 -17.9019 -16.7610 -16.7610 -16.7508 -16.7508 -7.4096 -7.4096 -6.7289 -6.7289 -4.7760 -4.7760 -4.7048 -4.7048 -2.4743 -2.4743 -2.1044 -2.1044 -1.8602 -1.8602 -1.2302 -1.2302 -0.8481 -0.8481 -0.4457 -0.4457 -0.2790 -0.2790 0.3888 0.3888 9.7352 9.7352 9.7638 9.7638 10.8677 10.8677 11.8980 11.8980 k = 0.3828 0.2030 0.6124 ( 3359 PWs) bands (ev): -18.2130 -18.2130 -17.8999 -17.8999 -16.7611 -16.7611 -16.7507 -16.7507 -7.4140 -7.4140 -6.7244 -6.7244 -4.7770 -4.7770 -4.7046 -4.7046 -2.4756 -2.4756 -2.0925 -2.0925 -1.8735 -1.8735 -1.2239 -1.2239 -0.8542 -0.8542 -0.4336 -0.4336 -0.2921 -0.2921 0.3946 0.3946 9.7336 9.7336 9.7612 9.7612 10.8614 10.8614 11.9061 11.9061 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -18.2136 -18.2136 -17.8992 -17.8992 -16.7611 -16.7611 -16.7507 -16.7507 -7.4155 -7.4155 -6.7230 -6.7230 -4.7773 -4.7773 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2970 -0.2970 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -18.2136 -18.2136 -17.8992 -17.8992 -16.7611 -16.7611 -16.7507 -16.7507 -7.4155 -7.4155 -6.7230 -6.7230 -4.7773 -4.7773 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2970 -0.2970 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.3670 0.2119 0.5993 ( 3354 PWs) bands (ev): -18.2324 -18.2324 -17.8787 -17.8787 -16.7612 -16.7612 -16.7501 -16.7501 -7.4563 -7.4563 -6.6803 -6.6803 -4.7888 -4.7888 -4.7092 -4.7092 -2.4859 -2.4859 -2.0734 -2.0734 -1.8856 -1.8856 -1.1694 -1.1694 -0.8737 -0.8737 -0.3996 -0.3996 -0.3527 -0.3527 0.4153 0.4153 9.7234 9.7234 9.7790 9.7790 10.7826 10.7826 11.8709 11.8709 k = 0.3590 0.2073 0.5863 ( 3356 PWs) bands (ev): -18.2520 -18.2520 -17.8570 -17.8570 -16.7612 -16.7612 -16.7494 -16.7494 -7.4990 -7.4990 -6.6361 -6.6361 -4.8009 -4.8009 -4.7147 -4.7147 -2.4937 -2.4937 -2.0581 -2.0581 -1.8929 -1.8929 -1.1162 -1.1162 -0.8913 -0.8913 -0.4104 -0.4104 -0.3681 -0.3681 0.4342 0.4342 9.7023 9.7023 9.7980 9.7980 10.7196 10.7196 11.8351 11.8351 k = 0.3511 0.2027 0.5733 ( 3358 PWs) bands (ev): -18.2723 -18.2723 -17.8343 -17.8343 -16.7612 -16.7612 -16.7488 -16.7488 -7.5434 -7.5434 -6.5906 -6.5906 -4.8134 -4.8134 -4.7208 -4.7208 -2.4992 -2.4992 -2.0422 -2.0422 -1.9000 -1.9000 -1.0624 -1.0624 -0.9089 -0.9089 -0.4678 -0.4678 -0.3365 -0.3365 0.4533 0.4533 9.6680 9.6680 9.8172 9.8172 10.6722 10.6722 11.8014 11.8014 k = 0.3431 0.1981 0.5603 ( 3358 PWs) bands (ev): -18.2933 -18.2933 -17.8106 -17.8106 -16.7611 -16.7611 -16.7481 -16.7481 -7.5894 -7.5894 -6.5439 -6.5439 -4.8264 -4.8264 -4.7278 -4.7278 -2.5024 -2.5024 -2.0260 -2.0260 -1.9070 -1.9070 -1.0080 -1.0080 -0.9264 -0.9264 -0.5260 -0.5260 -0.3038 -0.3038 0.4725 0.4725 9.6198 9.6198 9.8365 9.8365 10.6408 10.6408 11.7700 11.7700 k = 0.3351 0.1935 0.5472 ( 3366 PWs) bands (ev): -18.3148 -18.3148 -17.7859 -17.7859 -16.7609 -16.7609 -16.7473 -16.7473 -7.6370 -7.6370 -6.4964 -6.4964 -4.8399 -4.8399 -4.7357 -4.7357 -2.5032 -2.5032 -2.0093 -2.0093 -1.9137 -1.9137 -0.9532 -0.9532 -0.9435 -0.9435 -0.5843 -0.5843 -0.2700 -0.2700 0.4916 0.4916 9.5582 9.5582 9.8560 9.8560 10.6248 10.6248 11.7411 11.7411 k = 0.3271 0.1889 0.5342 ( 3364 PWs) bands (ev): -18.3370 -18.3370 -17.7602 -17.7602 -16.7606 -16.7606 -16.7466 -16.7466 -7.6861 -7.6861 -6.4481 -6.4481 -4.8537 -4.8537 -4.7443 -4.7443 -2.5015 -2.5015 -1.9924 -1.9924 -1.9202 -1.9202 -0.9610 -0.9610 -0.8974 -0.8974 -0.6425 -0.6425 -0.2355 -0.2355 0.5107 0.5107 9.4849 9.4849 9.8754 9.8754 10.6222 10.6222 11.7146 11.7146 k = 0.3191 0.1843 0.5212 ( 3364 PWs) bands (ev): -18.3596 -18.3596 -17.7336 -17.7336 -16.7603 -16.7603 -16.7458 -16.7458 -7.7365 -7.7365 -6.3992 -6.3992 -4.8679 -4.8679 -4.7538 -4.7538 -2.4972 -2.4972 -1.9753 -1.9753 -1.9264 -1.9264 -0.9780 -0.9780 -0.8415 -0.8415 -0.7002 -0.7002 -0.2001 -0.2001 0.5297 0.5297 9.4023 9.4023 9.8948 9.8948 10.6307 10.6307 11.6908 11.6908 k = 0.3112 0.1797 0.5081 ( 3372 PWs) bands (ev): -18.3826 -18.3826 -17.7061 -17.7061 -16.7599 -16.7599 -16.7451 -16.7451 -7.7881 -7.7881 -6.3501 -6.3501 -4.8825 -4.8825 -4.7643 -4.7643 -2.4903 -2.4903 -1.9580 -1.9580 -1.9323 -1.9323 -0.9948 -0.9948 -0.7852 -0.7852 -0.7572 -0.7572 -0.1640 -0.1640 0.5485 0.5485 9.3126 9.3126 9.9142 9.9142 10.6476 10.6476 11.6698 11.6698 k = 0.3032 0.1750 0.4951 ( 3376 PWs) bands (ev): -18.4059 -18.4059 -17.6778 -17.6778 -16.7594 -16.7594 -16.7443 -16.7443 -7.8409 -7.8409 -6.3008 -6.3008 -4.8973 -4.8973 -4.7756 -4.7756 -2.4807 -2.4807 -1.9408 -1.9408 -1.9379 -1.9379 -1.0112 -1.0112 -0.8136 -0.8136 -0.7282 -0.7282 -0.1273 -0.1273 0.5671 0.5671 9.2177 9.2177 9.9334 9.9334 10.6709 10.6709 11.6516 11.6516 k = 0.2952 0.1704 0.4821 ( 3382 PWs) bands (ev): -18.4296 -18.4296 -17.6487 -17.6487 -16.7588 -16.7588 -16.7435 -16.7435 -7.8947 -7.8947 -6.2515 -6.2515 -4.9124 -4.9124 -4.7877 -4.7877 -2.4685 -2.4685 -1.9433 -1.9433 -1.9235 -1.9235 -1.0274 -1.0274 -0.8686 -0.8686 -0.6711 -0.6711 -0.0900 -0.0900 0.5856 0.5856 9.1191 9.1191 9.9525 9.9525 10.6987 10.6987 11.6364 11.6364 k = 0.2872 0.1658 0.4691 ( 3380 PWs) bands (ev): -18.4534 -18.4534 -17.6189 -17.6189 -16.7582 -16.7582 -16.7427 -16.7427 -7.9494 -7.9494 -6.2025 -6.2025 -4.9277 -4.9277 -4.8007 -4.8007 -2.4535 -2.4535 -1.9482 -1.9482 -1.9064 -1.9064 -1.0432 -1.0432 -0.9221 -0.9221 -0.6138 -0.6138 -0.0523 -0.0523 0.6037 0.6037 9.0182 9.0182 9.9714 9.9714 10.7294 10.7294 11.6243 11.6243 k = 0.2793 0.1612 0.4560 ( 3380 PWs) bands (ev): -18.4774 -18.4774 -17.5884 -17.5884 -16.7575 -16.7575 -16.7418 -16.7418 -8.0050 -8.0050 -6.1540 -6.1540 -4.9432 -4.9432 -4.8146 -4.8146 -2.4359 -2.4359 -1.9527 -1.9527 -1.8897 -1.8897 -1.0587 -1.0587 -0.9739 -0.9739 -0.5561 -0.5561 -0.0141 -0.0141 0.6216 0.6216 8.9158 8.9158 9.9900 9.9900 10.7616 10.7616 11.6155 11.6155 k = 0.2713 0.1566 0.4430 ( 3390 PWs) bands (ev): -18.5015 -18.5015 -17.5573 -17.5573 -16.7568 -16.7568 -16.7410 -16.7410 -8.0612 -8.0612 -6.1061 -6.1061 -4.9588 -4.9588 -4.8293 -4.8293 -2.4155 -2.4155 -1.9569 -1.9569 -1.8733 -1.8733 -1.0740 -1.0740 -1.0237 -1.0237 -0.4983 -0.4983 0.0245 0.0245 0.6392 0.6392 8.8127 8.8127 10.0082 10.0082 10.7942 10.7942 11.6099 11.6099 k = 0.2633 0.1520 0.4300 ( 3386 PWs) bands (ev): -18.5256 -18.5256 -17.5256 -17.5256 -16.7560 -16.7560 -16.7402 -16.7402 -8.1181 -8.1181 -6.0589 -6.0589 -4.9745 -4.9745 -4.8447 -4.8447 -2.3925 -2.3925 -1.9608 -1.9608 -1.8575 -1.8575 -1.0901 -1.0901 -1.0702 -1.0702 -0.4403 -0.4403 0.0634 0.0634 0.6565 0.6565 8.7094 8.7094 10.0261 10.0261 10.8262 10.8262 11.6078 11.6078 k = 0.2553 0.1474 0.4169 ( 3386 PWs) bands (ev): -18.5497 -18.5497 -17.4935 -17.4935 -16.7551 -16.7551 -16.7393 -16.7393 -8.1754 -8.1754 -6.0127 -6.0127 -4.9902 -4.9902 -4.8609 -4.8609 -2.3668 -2.3668 -1.9643 -1.9643 -1.8424 -1.8424 -1.1206 -1.1206 -1.0994 -1.0994 -0.3823 -0.3823 0.1024 0.1024 0.6733 0.6733 8.6065 8.6065 10.0435 10.0435 10.8566 10.8566 11.6093 11.6093 k = 0.2473 0.1428 0.4039 ( 3382 PWs) bands (ev): -18.5737 -18.5737 -17.4609 -17.4609 -16.7542 -16.7542 -16.7385 -16.7385 -8.2331 -8.2331 -5.9675 -5.9675 -5.0060 -5.0060 -4.8777 -4.8777 -2.3386 -2.3386 -1.9674 -1.9674 -1.8283 -1.8283 -1.1624 -1.1624 -1.1144 -1.1144 -0.3241 -0.3241 0.1417 0.1417 0.6899 0.6899 8.5042 8.5042 10.0604 10.0604 10.8845 10.8845 11.6144 11.6144 k = 0.2394 0.1382 0.3909 ( 3386 PWs) bands (ev): -18.5975 -18.5975 -17.4279 -17.4279 -16.7532 -16.7532 -16.7377 -16.7377 -8.2910 -8.2910 -5.9236 -5.9236 -5.0218 -5.0218 -4.8952 -4.8952 -2.3080 -2.3080 -1.9701 -1.9701 -1.8153 -1.8153 -1.2024 -1.2024 -1.1279 -1.1279 -0.2660 -0.2660 0.1809 0.1809 0.7060 0.7060 8.4029 8.4029 10.0767 10.0767 10.9090 10.9090 11.6232 11.6232 k = 0.2314 0.1336 0.3778 ( 3390 PWs) bands (ev): -18.6210 -18.6210 -17.3947 -17.3947 -16.7522 -16.7522 -16.7368 -16.7368 -8.3490 -8.3490 -5.8810 -5.8810 -5.0374 -5.0374 -4.9132 -4.9132 -2.2750 -2.2750 -1.9725 -1.9725 -1.8038 -1.8038 -1.2395 -1.2395 -1.1407 -1.1407 -0.2079 -0.2079 0.2202 0.2202 0.7217 0.7217 8.3029 8.3029 10.0924 10.0924 10.9293 10.9293 11.6359 11.6359 k = 0.2234 0.1290 0.3648 ( 3377 PWs) bands (ev): -18.6443 -18.6443 -17.3613 -17.3613 -16.7512 -16.7512 -16.7360 -16.7360 -8.4070 -8.4070 -5.8398 -5.8398 -5.0530 -5.0530 -4.9316 -4.9316 -2.2398 -2.2398 -1.9745 -1.9745 -1.7939 -1.7939 -1.2733 -1.2733 -1.1530 -1.1530 -0.1499 -0.1499 0.2593 0.2593 0.7370 0.7370 8.2043 8.2043 10.1074 10.1074 10.9448 10.9448 11.6522 11.6522 k = 0.2154 0.1244 0.3518 ( 3385 PWs) bands (ev): -18.6673 -18.6673 -17.3278 -17.3278 -16.7502 -16.7502 -16.7351 -16.7351 -8.4649 -8.4649 -5.8000 -5.8000 -5.0684 -5.0684 -4.9505 -4.9505 -2.2026 -2.2026 -1.9763 -1.9763 -1.7861 -1.7861 -1.3034 -1.3034 -1.1648 -1.1648 -0.0921 -0.0921 0.2983 0.2983 0.7518 0.7518 8.1074 8.1074 10.1217 10.1217 10.9547 10.9547 11.6384 11.6384 k = 0.2074 0.1198 0.3388 ( 3393 PWs) bands (ev): -18.6899 -18.6899 -17.2942 -17.2942 -16.7491 -16.7491 -16.7343 -16.7343 -8.5224 -8.5224 -5.7619 -5.7619 -5.0836 -5.0836 -4.9697 -4.9697 -2.1635 -2.1635 -1.9777 -1.9777 -1.7807 -1.7807 -1.3296 -1.3296 -1.1761 -1.1761 -0.0346 -0.0346 0.3371 0.3371 0.7662 0.7662 8.0123 8.0123 10.1353 10.1353 10.9586 10.9586 11.5610 11.5610 k = 0.1995 0.1152 0.3257 ( 3393 PWs) bands (ev): -18.7120 -18.7120 -17.2607 -17.2607 -16.7481 -16.7481 -16.7335 -16.7335 -8.5796 -8.5796 -5.7253 -5.7253 -5.0987 -5.0987 -4.9891 -4.9891 -2.1228 -2.1228 -1.9787 -1.9787 -1.7778 -1.7778 -1.3516 -1.3516 -1.1869 -1.1869 0.0226 0.0226 0.3754 0.3754 0.7802 0.7802 7.9192 7.9192 10.1481 10.1481 10.9564 10.9564 11.4828 11.4828 k = 0.1915 0.1106 0.3127 ( 3393 PWs) bands (ev): -18.7337 -18.7337 -17.2273 -17.2273 -16.7470 -16.7470 -16.7327 -16.7327 -8.6362 -8.6362 -5.6904 -5.6904 -5.1134 -5.1134 -5.0087 -5.0087 -2.0806 -2.0806 -1.9795 -1.9795 -1.7777 -1.7777 -1.3693 -1.3693 -1.1973 -1.1973 0.0794 0.0794 0.4134 0.4134 0.7936 0.7936 7.8282 7.8282 10.1601 10.1601 10.9481 10.9481 11.4048 11.4048 k = 0.1835 0.1059 0.2997 ( 3393 PWs) bands (ev): -18.7548 -18.7548 -17.1942 -17.1942 -16.7459 -16.7459 -16.7319 -16.7319 -8.6921 -8.6921 -5.6572 -5.6572 -5.1279 -5.1279 -5.0283 -5.0283 -2.0372 -2.0372 -1.9801 -1.9801 -1.7805 -1.7805 -1.3826 -1.3826 -1.2071 -1.2071 0.1358 0.1358 0.4508 0.4508 0.8066 0.8066 7.7396 7.7396 10.1713 10.1713 10.9337 10.9337 11.3273 11.3273 k = 0.1755 0.1013 0.2866 ( 3395 PWs) bands (ev): -18.7754 -18.7754 -17.1614 -17.1614 -16.7449 -16.7449 -16.7311 -16.7311 -8.7471 -8.7471 -5.6256 -5.6256 -5.1420 -5.1420 -5.0479 -5.0479 -1.9931 -1.9931 -1.9802 -1.9802 -1.7859 -1.7859 -1.3919 -1.3919 -1.2164 -1.2164 0.1915 0.1915 0.4877 0.4877 0.8191 0.8191 7.6534 7.6534 10.1818 10.1818 10.9138 10.9138 11.2507 11.2507 k = 0.1676 0.0967 0.2736 ( 3393 PWs) bands (ev): -18.7953 -18.7953 -17.1290 -17.1290 -16.7439 -16.7439 -16.7303 -16.7303 -8.8012 -8.8012 -5.5957 -5.5957 -5.1557 -5.1557 -5.0674 -5.0674 -1.9806 -1.9806 -1.9478 -1.9478 -1.7936 -1.7936 -1.3974 -1.3974 -1.2253 -1.2253 0.2465 0.2465 0.5238 0.5238 0.8311 0.8311 7.5697 7.5697 10.1915 10.1915 10.8888 10.8888 11.1753 11.1753 k = 0.1596 0.0921 0.2606 ( 3393 PWs) bands (ev): -18.8146 -18.8146 -17.0971 -17.0971 -16.7428 -16.7428 -16.7295 -16.7295 -8.8541 -8.8541 -5.5676 -5.5676 -5.1691 -5.1691 -5.0866 -5.0866 -1.9804 -1.9804 -1.9024 -1.9024 -1.8033 -1.8033 -1.3997 -1.3997 -1.2338 -1.2338 0.3007 0.3007 0.5591 0.5591 0.8426 0.8426 7.4888 7.4888 10.2004 10.2004 10.8594 10.8594 11.1014 11.1014 k = 0.1516 0.0875 0.2476 ( 3393 PWs) bands (ev): -18.8331 -18.8331 -17.0659 -17.0659 -16.7419 -16.7419 -16.7287 -16.7287 -8.9057 -8.9057 -5.5410 -5.5410 -5.1820 -5.1820 -5.1055 -5.1055 -1.9800 -1.9800 -1.8570 -1.8570 -1.8143 -1.8143 -1.3994 -1.3994 -1.2417 -1.2417 0.3540 0.3540 0.5935 0.5935 0.8535 0.8535 7.4107 7.4107 10.2086 10.2086 10.8264 10.8264 11.0292 11.0292 k = 0.1436 0.0829 0.2345 ( 3397 PWs) bands (ev): -18.8510 -18.8510 -17.0354 -17.0354 -16.7409 -16.7409 -16.7280 -16.7280 -8.9558 -8.9558 -5.5161 -5.5161 -5.1945 -5.1945 -5.1240 -5.1240 -1.9795 -1.9795 -1.8271 -1.8271 -1.8108 -1.8108 -1.3970 -1.3970 -1.2492 -1.2492 0.4062 0.4062 0.6270 0.6270 0.8640 0.8640 7.3355 7.3355 10.2160 10.2160 10.7903 10.7903 10.9591 10.9591 k = 0.1356 0.0783 0.2215 ( 3377 PWs) bands (ev): -18.8680 -18.8680 -17.0058 -17.0058 -16.7400 -16.7400 -16.7273 -16.7273 -9.0043 -9.0043 -5.4928 -5.4928 -5.2064 -5.2064 -5.1420 -5.1420 -1.9788 -1.9788 -1.8393 -1.8393 -1.7663 -1.7663 -1.3930 -1.3930 -1.2562 -1.2562 0.4572 0.4572 0.6593 0.6593 0.8739 0.8739 7.2635 7.2635 10.2229 10.2229 10.7519 10.7519 10.8913 10.8913 k = 0.1277 0.0737 0.2085 ( 3381 PWs) bands (ev): -18.8843 -18.8843 -16.9771 -16.9771 -16.7391 -16.7391 -16.7266 -16.7266 -9.0511 -9.0511 -5.4711 -5.4711 -5.2179 -5.2179 -5.1594 -5.1594 -1.9781 -1.9781 -1.8520 -1.8520 -1.7222 -1.7222 -1.3878 -1.3878 -1.2628 -1.2628 0.5067 0.5067 0.6905 0.6905 0.8833 0.8833 7.1946 7.1946 10.2291 10.2291 10.7119 10.7119 10.8260 10.8260 k = 0.1197 0.0691 0.1954 ( 3379 PWs) bands (ev): -18.8997 -18.8997 -16.9495 -16.9495 -16.7382 -16.7382 -16.7259 -16.7259 -9.0960 -9.0960 -5.4510 -5.4510 -5.2288 -5.2288 -5.1761 -5.1761 -1.9772 -1.9772 -1.8647 -1.8647 -1.6791 -1.6791 -1.3818 -1.3818 -1.2689 -1.2689 0.5547 0.5547 0.7204 0.7204 0.8922 0.8922 7.1291 7.1291 10.2348 10.2348 10.6709 10.6709 10.7635 10.7635 k = 0.1117 0.0645 0.1824 ( 3383 PWs) bands (ev): -18.9143 -18.9143 -16.9231 -16.9231 -16.7374 -16.7374 -16.7252 -16.7252 -9.1388 -9.1388 -5.4323 -5.4323 -5.2391 -5.2391 -5.1921 -5.1921 -1.9763 -1.9763 -1.8770 -1.8770 -1.6373 -1.6373 -1.3754 -1.3754 -1.2745 -1.2745 0.6009 0.6009 0.7489 0.7489 0.9005 0.9005 7.0671 7.0671 10.2399 10.2399 10.6295 10.6295 10.7040 10.7040 k = 0.1037 0.0599 0.1694 ( 3383 PWs) bands (ev): -18.9280 -18.9280 -16.8979 -16.8979 -16.7366 -16.7366 -16.7246 -16.7246 -9.1794 -9.1794 -5.4152 -5.4152 -5.2489 -5.2489 -5.2073 -5.2073 -1.9753 -1.9753 -1.8888 -1.8888 -1.5970 -1.5970 -1.3688 -1.3688 -1.2797 -1.2797 0.6452 0.6452 0.7759 0.7759 0.9083 0.9083 7.0086 7.0086 10.2444 10.2444 10.5882 10.5882 10.6478 10.6478 k = 0.0957 0.0553 0.1564 ( 3385 PWs) bands (ev): -18.9407 -18.9407 -16.8742 -16.8742 -16.7359 -16.7359 -16.7240 -16.7240 -9.2177 -9.2177 -5.3995 -5.3995 -5.2580 -5.2580 -5.2216 -5.2216 -1.9743 -1.9743 -1.9000 -1.9000 -1.5587 -1.5587 -1.3621 -1.3621 -1.2844 -1.2844 0.6874 0.6874 0.8013 0.8013 0.9155 0.9155 6.9539 6.9539 10.2485 10.2485 10.5475 10.5475 10.5950 10.5950 k = 0.0878 0.0507 0.1433 ( 3397 PWs) bands (ev): -18.9526 -18.9526 -16.8519 -16.8519 -16.7352 -16.7352 -16.7234 -16.7234 -9.2534 -9.2534 -5.3852 -5.3852 -5.2665 -5.2665 -5.2350 -5.2350 -1.9733 -1.9733 -1.9104 -1.9104 -1.5225 -1.5225 -1.3556 -1.3556 -1.2887 -1.2887 0.7272 0.7272 0.8251 0.8251 0.9222 0.9222 6.9029 6.9029 10.2521 10.2521 10.5079 10.5079 10.5459 10.5459 k = 0.0798 0.0461 0.1303 ( 3399 PWs) bands (ev): -18.9634 -18.9634 -16.8312 -16.8312 -16.7345 -16.7345 -16.7229 -16.7229 -9.2866 -9.2866 -5.3723 -5.3723 -5.2744 -5.2744 -5.2473 -5.2473 -1.9724 -1.9724 -1.9201 -1.9201 -1.4888 -1.4888 -1.3493 -1.3493 -1.2924 -1.2924 0.7644 0.7644 0.8472 0.8472 0.9283 0.9283 6.8560 6.8560 10.2553 10.2553 10.4699 10.4699 10.5007 10.5007 k = 0.0718 0.0415 0.1173 ( 3403 PWs) bands (ev): -18.9733 -18.9733 -16.8123 -16.8123 -16.7338 -16.7338 -16.7224 -16.7224 -9.3170 -9.3170 -5.3609 -5.3609 -5.2815 -5.2815 -5.2585 -5.2585 -1.9714 -1.9714 -1.9288 -1.9288 -1.4576 -1.4576 -1.3433 -1.3433 -1.2957 -1.2957 0.7988 0.7988 0.8674 0.8674 0.9340 0.9340 6.8131 6.8131 10.2580 10.2580 10.4339 10.4339 10.4596 10.4596 k = 0.0638 0.0369 0.1042 ( 3399 PWs) bands (ev): -18.9822 -18.9822 -16.7952 -16.7952 -16.7330 -16.7330 -16.7220 -16.7220 -9.3445 -9.3445 -5.3508 -5.3508 -5.2880 -5.2880 -5.2685 -5.2685 -1.9705 -1.9705 -1.9367 -1.9367 -1.4294 -1.4294 -1.3378 -1.3378 -1.2984 -1.2984 0.8301 0.8301 0.8858 0.8858 0.9391 0.9391 6.7743 6.7743 10.2603 10.2603 10.4004 10.4004 10.4226 10.4226 k = 0.0559 0.0322 0.0912 ( 3403 PWs) bands (ev): -18.9901 -18.9901 -16.7800 -16.7800 -16.7322 -16.7322 -16.7216 -16.7216 -9.3691 -9.3691 -5.3421 -5.3421 -5.2937 -5.2937 -5.2773 -5.2773 -1.9696 -1.9696 -1.9437 -1.9437 -1.4043 -1.4043 -1.3328 -1.3328 -1.3006 -1.3006 0.8582 0.8582 0.9022 0.9022 0.9437 0.9437 6.7399 6.7399 10.2621 10.2621 10.3700 10.3700 10.3897 10.3897 k = 0.0479 0.0276 0.0782 ( 3409 PWs) bands (ev): -18.9970 -18.9970 -16.7670 -16.7670 -16.7313 -16.7313 -16.7212 -16.7212 -9.3906 -9.3906 -5.3349 -5.3349 -5.2986 -5.2986 -5.2849 -5.2849 -1.9689 -1.9689 -1.9498 -1.9498 -1.3828 -1.3828 -1.3280 -1.3280 -1.3022 -1.3022 0.8828 0.8828 0.9167 0.9167 0.9478 0.9478 6.7098 6.7098 10.2633 10.2633 10.3430 10.3430 10.3611 10.3611 k = 0.0399 0.0230 0.0651 ( 3409 PWs) bands (ev): -19.0028 -19.0028 -16.7563 -16.7563 -16.7300 -16.7300 -16.7209 -16.7209 -9.4090 -9.4090 -5.3294 -5.3294 -5.3024 -5.3024 -5.2912 -5.2912 -1.9682 -1.9682 -1.9549 -1.9549 -1.3652 -1.3652 -1.3234 -1.3234 -1.3032 -1.3032 0.9034 0.9034 0.9293 0.9293 0.9515 0.9515 6.6842 6.6842 10.2637 10.2637 10.3203 10.3203 10.3367 10.3367 k = 0.0319 0.0184 0.0521 ( 3421 PWs) bands (ev): -19.0076 -19.0076 -16.7484 -16.7484 -16.7282 -16.7282 -16.7207 -16.7207 -9.4241 -9.4241 -5.3257 -5.3257 -5.3048 -5.3048 -5.2962 -5.2962 -1.9677 -1.9677 -1.9591 -1.9591 -1.3520 -1.3520 -1.3185 -1.3185 -1.3037 -1.3037 0.9198 0.9198 0.9400 0.9400 0.9549 0.9549 6.6631 6.6631 10.2629 10.2629 10.3024 10.3024 10.3166 10.3166 k = 0.0239 0.0138 0.0391 ( 3415 PWs) bands (ev): -19.0113 -19.0113 -16.7431 -16.7431 -16.7256 -16.7256 -16.7205 -16.7205 -9.4360 -9.4360 -5.3240 -5.3240 -5.3057 -5.3057 -5.3000 -5.3000 -1.9672 -1.9672 -1.9624 -1.9624 -1.3434 -1.3434 -1.3132 -1.3132 -1.3038 -1.3038 0.9316 0.9316 0.9492 0.9492 0.9579 0.9579 6.6466 6.6466 10.2604 10.2604 10.2903 10.2903 10.3009 10.3009 k = 0.0160 0.0092 0.0261 ( 3405 PWs) bands (ev): -19.0139 -19.0139 -16.7403 -16.7403 -16.7230 -16.7230 -16.7203 -16.7203 -9.4444 -9.4444 -5.3237 -5.3237 -5.3055 -5.3055 -5.3027 -5.3027 -1.9669 -1.9669 -1.9647 -1.9647 -1.3385 -1.3385 -1.3082 -1.3082 -1.3037 -1.3037 0.9389 0.9389 0.9565 0.9565 0.9605 0.9605 6.6349 6.6349 10.2562 10.2562 10.2839 10.2839 10.2896 10.2896 k = 0.0080 0.0046 0.0130 ( 3383 PWs) bands (ev): -19.0155 -19.0155 -16.7389 -16.7389 -16.7210 -16.7210 -16.7202 -16.7202 -9.4495 -9.4495 -5.3239 -5.3239 -5.3050 -5.3050 -5.3042 -5.3042 -1.9667 -1.9667 -1.9661 -1.9661 -1.3361 -1.3361 -1.3047 -1.3047 -1.3035 -1.3035 0.9428 0.9428 0.9612 0.9612 0.9623 0.9623 6.6278 6.6278 10.2525 10.2525 10.2812 10.2812 10.2828 10.2828 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -19.0161 -19.0161 -16.7386 -16.7386 -16.7202 -16.7202 -16.7202 -16.7202 -9.4512 -9.4512 -5.3240 -5.3240 -5.3048 -5.3048 -5.3048 -5.3048 -1.9666 -1.9666 -1.9666 -1.9666 -1.3355 -1.3355 -1.3034 -1.3034 -1.3034 -1.3034 0.9440 0.9440 0.9629 0.9629 0.9629 0.9629 6.6254 6.6254 10.2511 10.2511 10.2805 10.2805 10.2805 10.2805 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -19.0161 -19.0161 -16.7386 -16.7386 -16.7202 -16.7202 -16.7202 -16.7202 -9.4512 -9.4512 -5.3240 -5.3240 -5.3048 -5.3048 -5.3048 -5.3048 -1.9666 -1.9666 -1.9666 -1.9666 -1.3355 -1.3355 -1.3034 -1.3034 -1.3034 -1.3034 0.9440 0.9440 0.9629 0.9629 0.9629 0.9629 6.6254 6.6254 10.2511 10.2511 10.2805 10.2805 10.2805 10.2805 k = 0.0132 0.0076 0.0054 ( 3383 PWs) bands (ev): -19.0155 -19.0155 -16.7389 -16.7389 -16.7210 -16.7210 -16.7202 -16.7202 -9.4495 -9.4495 -5.3239 -5.3239 -5.3049 -5.3049 -5.3043 -5.3043 -1.9664 -1.9664 -1.9664 -1.9664 -1.3362 -1.3362 -1.3048 -1.3048 -1.3034 -1.3034 0.9428 0.9428 0.9611 0.9611 0.9623 0.9623 6.6278 6.6278 10.2525 10.2525 10.2812 10.2812 10.2829 10.2829 k = 0.0263 0.0152 0.0107 ( 3407 PWs) bands (ev): -19.0139 -19.0139 -16.7403 -16.7403 -16.7230 -16.7230 -16.7203 -16.7203 -9.4443 -9.4443 -5.3236 -5.3236 -5.3053 -5.3053 -5.3029 -5.3029 -1.9658 -1.9658 -1.9658 -1.9658 -1.3387 -1.3387 -1.3085 -1.3085 -1.3034 -1.3034 0.9388 0.9388 0.9558 0.9558 0.9611 0.9611 6.6350 6.6350 10.2562 10.2562 10.2839 10.2839 10.2899 10.2899 k = 0.0395 0.0228 0.0161 ( 3413 PWs) bands (ev): -19.0112 -19.0112 -16.7433 -16.7433 -16.7257 -16.7257 -16.7205 -16.7205 -9.4357 -9.4357 -5.3237 -5.3237 -5.3054 -5.3054 -5.3005 -5.3005 -1.9648 -1.9648 -1.9647 -1.9647 -1.3442 -1.3442 -1.3131 -1.3131 -1.3034 -1.3034 0.9313 0.9313 0.9470 0.9470 0.9598 0.9598 6.6471 6.6471 10.2602 10.2602 10.2907 10.2907 10.3015 10.3015 k = 0.0526 0.0304 0.0215 ( 3413 PWs) bands (ev): -19.0074 -19.0074 -16.7487 -16.7487 -16.7282 -16.7282 -16.7206 -16.7206 -9.4236 -9.4236 -5.3249 -5.3249 -5.3045 -5.3045 -5.2972 -5.2972 -1.9634 -1.9634 -1.9633 -1.9633 -1.3542 -1.3542 -1.3171 -1.3171 -1.3034 -1.3034 0.9200 0.9200 0.9347 0.9347 0.9589 0.9589 6.6638 6.6638 10.2622 10.2622 10.3034 10.3034 10.3177 10.3177 k = 0.0658 0.0380 0.0269 ( 3407 PWs) bands (ev): -19.0025 -19.0025 -16.7569 -16.7569 -16.7301 -16.7301 -16.7208 -16.7208 -9.4082 -9.4082 -5.3277 -5.3277 -5.3020 -5.3020 -5.2930 -5.2930 -1.9616 -1.9616 -1.9614 -1.9614 -1.3696 -1.3696 -1.3197 -1.3197 -1.3033 -1.3033 0.9051 0.9051 0.9191 0.9191 0.9584 0.9584 6.6853 6.6853 10.2620 10.2620 10.3222 10.3222 10.3385 10.3385 k = 0.0789 0.0456 0.0322 ( 3404 PWs) bands (ev): -18.9966 -18.9966 -16.7679 -16.7679 -16.7313 -16.7313 -16.7211 -16.7211 -9.3896 -9.3896 -5.3322 -5.3322 -5.2980 -5.2980 -5.2878 -5.2878 -1.9593 -1.9593 -1.9591 -1.9591 -1.3896 -1.3896 -1.3212 -1.3212 -1.3033 -1.3033 0.8866 0.8866 0.9002 0.9002 0.9581 0.9581 6.7114 6.7114 10.2600 10.2600 10.3463 10.3463 10.3637 10.3637 k = 0.0921 0.0532 0.0376 ( 3404 PWs) bands (ev): -18.9896 -18.9896 -16.7812 -16.7812 -16.7322 -16.7322 -16.7214 -16.7214 -9.3677 -9.3677 -5.3382 -5.3382 -5.2927 -5.2927 -5.2819 -5.2819 -1.9567 -1.9567 -1.9563 -1.9563 -1.4139 -1.4139 -1.3221 -1.3221 -1.3032 -1.3032 0.8649 0.8649 0.8782 0.8782 0.9580 0.9580 6.7420 6.7420 10.2567 10.2567 10.3752 10.3752 10.3931 10.3931 k = 0.1053 0.0608 0.0430 ( 3392 PWs) bands (ev): -18.9816 -18.9816 -16.7967 -16.7967 -16.7329 -16.7329 -16.7217 -16.7217 -9.3428 -9.3428 -5.3454 -5.3454 -5.2863 -5.2863 -5.2751 -5.2751 -1.9536 -1.9536 -1.9531 -1.9531 -1.4418 -1.4418 -1.3225 -1.3225 -1.3031 -1.3031 0.8401 0.8401 0.8532 0.8532 0.9580 0.9580 6.7771 6.7771 10.2521 10.2521 10.4085 10.4085 10.4268 10.4268 k = 0.1184 0.0684 0.0483 ( 3392 PWs) bands (ev): -18.9726 -18.9726 -16.8142 -16.8142 -16.7335 -16.7335 -16.7221 -16.7221 -9.3150 -9.3150 -5.3538 -5.3538 -5.2790 -5.2790 -5.2675 -5.2675 -1.9500 -1.9500 -1.9494 -1.9494 -1.4730 -1.4730 -1.3228 -1.3228 -1.3029 -1.3029 0.8123 0.8123 0.8253 0.8253 0.9581 0.9581 6.8164 6.8164 10.2461 10.2461 10.4460 10.4460 10.4645 10.4645 k = 0.1316 0.0760 0.0537 ( 3404 PWs) bands (ev): -18.9626 -18.9626 -16.8336 -16.8336 -16.7341 -16.7341 -16.7225 -16.7225 -9.2843 -9.2843 -5.3633 -5.3633 -5.2708 -5.2708 -5.2592 -5.2592 -1.9460 -1.9460 -1.9453 -1.9453 -1.5072 -1.5072 -1.3229 -1.3229 -1.3027 -1.3027 0.7819 0.7819 0.7947 0.7947 0.9582 0.9582 6.8600 6.8600 10.2387 10.2387 10.4875 10.4875 10.5061 10.5061 k = 0.1447 0.0836 0.0591 ( 3392 PWs) bands (ev): -18.9516 -18.9516 -16.8546 -16.8546 -16.7347 -16.7347 -16.7230 -16.7230 -9.2510 -9.2510 -5.3738 -5.3738 -5.2619 -5.2619 -5.2502 -5.2502 -1.9416 -1.9416 -1.9407 -1.9407 -1.5441 -1.5441 -1.3228 -1.3228 -1.3025 -1.3025 0.7490 0.7490 0.7616 0.7616 0.9583 0.9583 6.9076 6.9076 10.2298 10.2298 10.5328 10.5328 10.5514 10.5514 k = 0.1579 0.0912 0.0645 ( 3383 PWs) bands (ev): -18.9397 -18.9397 -16.8772 -16.8772 -16.7353 -16.7353 -16.7235 -16.7235 -9.2152 -9.2152 -5.3853 -5.3853 -5.2523 -5.2523 -5.2405 -5.2405 -1.9368 -1.9368 -1.9357 -1.9357 -1.5833 -1.5833 -1.3227 -1.3227 -1.3022 -1.3022 0.7137 0.7137 0.7263 0.7263 0.9585 0.9585 6.9592 6.9592 10.2196 10.2196 10.5816 10.5816 10.6002 10.6002 k = 0.1711 0.0988 0.0698 ( 3383 PWs) bands (ev): -18.9269 -18.9269 -16.9013 -16.9013 -16.7359 -16.7359 -16.7240 -16.7240 -9.1771 -9.1771 -5.3979 -5.3979 -5.2421 -5.2421 -5.2303 -5.2303 -1.9314 -1.9314 -1.9302 -1.9302 -1.6246 -1.6246 -1.3224 -1.3224 -1.3019 -1.3019 0.6764 0.6764 0.6888 0.6888 0.9587 0.9587 7.0146 7.0146 10.2080 10.2080 10.6337 10.6337 10.6524 10.6524 k = 0.1842 0.1064 0.0752 ( 3383 PWs) bands (ev): -18.9133 -18.9133 -16.9266 -16.9266 -16.7364 -16.7364 -16.7245 -16.7245 -9.1368 -9.1368 -5.4114 -5.4114 -5.2313 -5.2313 -5.2195 -5.2195 -1.9257 -1.9257 -1.9242 -1.9242 -1.6678 -1.6678 -1.3221 -1.3221 -1.3015 -1.3015 0.6372 0.6372 0.6495 0.6495 0.9589 0.9589 7.0737 7.0737 10.1950 10.1950 10.6890 10.6890 10.7076 10.7076 k = 0.1974 0.1140 0.0806 ( 3392 PWs) bands (ev): -18.8988 -18.8988 -16.9532 -16.9532 -16.7370 -16.7370 -16.7250 -16.7250 -9.0946 -9.0946 -5.4259 -5.4259 -5.2201 -5.2201 -5.2083 -5.2083 -1.9195 -1.9195 -1.9177 -1.9177 -1.7123 -1.7123 -1.3217 -1.3217 -1.3010 -1.3010 0.5963 0.5963 0.6085 0.6085 0.9592 0.9592 7.1363 7.1363 10.1807 10.1807 10.7472 10.7472 10.7658 10.7658 k = 0.2105 0.1215 0.0859 ( 3392 PWs) bands (ev): -18.8835 -18.8835 -16.9808 -16.9808 -16.7377 -16.7377 -16.7256 -16.7256 -9.0507 -9.0507 -5.4413 -5.4413 -5.2085 -5.2085 -5.1968 -5.1968 -1.9128 -1.9128 -1.9108 -1.9108 -1.7580 -1.7580 -1.3212 -1.3212 -1.3005 -1.3005 0.5540 0.5540 0.5661 0.5661 0.9595 0.9595 7.2023 7.2023 10.1653 10.1653 10.8081 10.8081 10.8266 10.8266 k = 0.2237 0.1291 0.0913 ( 3389 PWs) bands (ev): -18.8675 -18.8675 -17.0093 -17.0093 -16.7383 -16.7383 -16.7262 -16.7262 -9.0054 -9.0054 -5.4575 -5.4575 -5.1966 -5.1966 -5.1849 -5.1849 -1.9057 -1.9057 -1.9035 -1.9035 -1.8044 -1.8044 -1.3205 -1.3205 -1.2998 -1.2998 0.5106 0.5106 0.5226 0.5226 0.9597 0.9597 7.2716 7.2716 10.1488 10.1488 10.8714 10.8714 10.8898 10.8898 k = 0.2368 0.1367 0.0967 ( 3389 PWs) bands (ev): -18.8508 -18.8508 -17.0386 -17.0386 -16.7389 -16.7389 -16.7268 -16.7268 -8.9588 -8.9588 -5.4746 -5.4746 -5.1844 -5.1844 -5.1728 -5.1728 -1.8983 -1.8983 -1.8957 -1.8957 -1.8513 -1.8513 -1.3198 -1.3198 -1.2991 -1.2991 0.4663 0.4663 0.4782 0.4782 0.9600 0.9600 7.3440 7.3440 10.1315 10.1315 10.9368 10.9368 10.9552 10.9552 k = 0.2500 0.1443 0.1021 ( 3389 PWs) bands (ev): -18.8335 -18.8335 -17.0685 -17.0685 -16.7395 -16.7395 -16.7274 -16.7274 -8.9112 -8.9112 -5.4924 -5.4924 -5.1721 -5.1721 -5.1606 -5.1606 -1.8998 -1.8998 -1.8890 -1.8890 -1.8875 -1.8875 -1.3189 -1.3189 -1.2982 -1.2982 0.4214 0.4214 0.4331 0.4331 0.9603 0.9603 7.4193 7.4193 10.1135 10.1135 11.0041 11.0041 11.0225 11.0225 k = 0.2632 0.1519 0.1074 ( 3392 PWs) bands (ev): -18.8158 -18.8158 -17.0988 -17.0988 -16.7401 -16.7401 -16.7279 -16.7279 -8.8630 -8.8630 -5.5109 -5.5109 -5.1597 -5.1597 -5.1483 -5.1483 -1.9457 -1.9457 -1.8817 -1.8817 -1.8789 -1.8789 -1.3179 -1.3179 -1.2972 -1.2972 0.3760 0.3760 0.3876 0.3876 0.9606 0.9606 7.4975 7.4975 10.0949 10.0949 11.0730 11.0730 11.0913 11.0913 k = 0.2763 0.1595 0.1128 ( 3386 PWs) bands (ev): -18.7975 -18.7975 -17.1294 -17.1294 -16.7407 -16.7407 -16.7285 -16.7285 -8.8143 -8.8143 -5.5301 -5.5301 -5.1474 -5.1474 -5.1360 -5.1360 -1.9922 -1.9922 -1.8732 -1.8732 -1.8700 -1.8700 -1.3168 -1.3168 -1.2961 -1.2961 0.3306 0.3306 0.3421 0.3421 0.9609 0.9609 7.5784 7.5784 10.0759 10.0759 11.1297 11.1297 11.1456 11.1456 k = 0.2895 0.1671 0.1182 ( 3386 PWs) bands (ev): -18.7789 -18.7789 -17.1600 -17.1600 -16.7413 -16.7413 -16.7291 -16.7291 -8.7655 -8.7655 -5.5497 -5.5497 -5.1351 -5.1351 -5.1238 -5.1238 -2.0378 -2.0378 -1.8643 -1.8643 -1.8608 -1.8608 -1.3155 -1.3155 -1.2949 -1.2949 0.2854 0.2854 0.2967 0.2967 0.9611 0.9611 7.6618 7.6618 10.0566 10.0566 11.0303 11.0303 11.2147 11.2147 k = 0.3026 0.1747 0.1235 ( 3392 PWs) bands (ev): -18.7601 -18.7601 -17.1906 -17.1906 -16.7419 -16.7419 -16.7297 -16.7297 -8.7169 -8.7169 -5.5697 -5.5697 -5.1230 -5.1230 -5.1119 -5.1119 -2.0825 -2.0825 -1.8552 -1.8552 -1.8514 -1.8514 -1.3142 -1.3142 -1.2936 -1.2936 0.2406 0.2406 0.2518 0.2518 0.9614 0.9614 7.7477 7.7477 10.0370 10.0370 10.9276 10.9276 11.2865 11.2865 k = 0.3158 0.1823 0.1289 ( 3392 PWs) bands (ev): -18.7412 -18.7412 -17.2209 -17.2209 -16.7424 -16.7424 -16.7302 -16.7302 -8.6688 -8.6688 -5.5900 -5.5900 -5.1112 -5.1112 -5.1002 -5.1002 -2.1257 -2.1257 -1.8459 -1.8459 -1.8418 -1.8418 -1.3126 -1.3126 -1.2921 -1.2921 0.1966 0.1966 0.2076 0.2076 0.9616 0.9616 7.8358 7.8358 10.0173 10.0173 10.8241 10.8241 11.3585 11.3585 k = 0.3289 0.1899 0.1343 ( 3386 PWs) bands (ev): -18.7222 -18.7222 -17.2507 -17.2507 -16.7430 -16.7430 -16.7307 -16.7307 -8.6216 -8.6216 -5.6104 -5.6104 -5.0998 -5.0998 -5.0888 -5.0888 -2.1672 -2.1672 -1.8366 -1.8366 -1.8321 -1.8321 -1.3109 -1.3109 -1.2904 -1.2904 0.1536 0.1536 0.1645 0.1645 0.9619 0.9619 7.9262 7.9262 9.9975 9.9975 10.7202 10.7202 11.4304 11.4304 k = 0.3421 0.1975 0.1397 ( 3386 PWs) bands (ev): -18.7035 -18.7035 -17.2799 -17.2799 -16.7435 -16.7435 -16.7312 -16.7312 -8.5756 -8.5756 -5.6308 -5.6308 -5.0888 -5.0888 -5.0779 -5.0779 -2.2069 -2.2069 -1.8273 -1.8273 -1.8225 -1.8225 -1.3091 -1.3091 -1.2887 -1.2887 0.1119 0.1119 0.1227 0.1227 0.9621 0.9621 8.0185 8.0185 9.9774 9.9774 10.6164 10.6164 11.5017 11.5017 k = 0.3553 0.2051 0.1450 ( 3398 PWs) bands (ev): -18.6850 -18.6850 -17.3081 -17.3081 -16.7440 -16.7440 -16.7317 -16.7317 -8.5313 -8.5313 -5.6509 -5.6509 -5.0784 -5.0784 -5.0676 -5.0676 -2.2444 -2.2444 -1.8180 -1.8180 -1.8129 -1.8129 -1.3072 -1.3072 -1.2868 -1.2868 0.0720 0.0720 0.0825 0.0825 0.9624 0.9624 8.1128 8.1128 9.9566 9.9566 10.5133 10.5133 11.5720 11.5723 k = 0.3684 0.2127 0.1504 ( 3392 PWs) bands (ev): -18.6670 -18.6670 -17.3351 -17.3351 -16.7444 -16.7444 -16.7322 -16.7322 -8.4889 -8.4889 -5.6704 -5.6704 -5.0685 -5.0685 -5.0578 -5.0578 -2.2794 -2.2794 -1.8090 -1.8090 -1.8036 -1.8036 -1.3051 -1.3051 -1.2848 -1.2848 0.0340 0.0340 0.0444 0.0444 0.9626 0.9626 8.2088 8.2088 9.9346 9.9346 10.4120 10.4120 11.6405 11.6407 k = 0.3816 0.2203 0.1558 ( 3386 PWs) bands (ev): -18.6498 -18.6498 -17.3608 -17.3608 -16.7448 -16.7448 -16.7326 -16.7326 -8.4490 -8.4490 -5.6893 -5.6893 -5.0594 -5.0594 -5.0487 -5.0487 -2.3118 -2.3118 -1.8004 -1.8004 -1.7946 -1.7946 -1.3030 -1.3030 -1.2828 -1.2828 -0.0017 -0.0017 0.0085 0.0085 0.9628 0.9628 8.3064 8.3064 9.9100 9.9100 10.3139 10.3139 11.7068 11.7069 k = 0.3947 0.2279 0.1612 ( 3380 PWs) bands (ev): -18.6334 -18.6334 -17.3848 -17.3848 -16.7452 -16.7452 -16.7330 -16.7330 -8.4118 -8.4118 -5.7072 -5.7072 -5.0510 -5.0510 -5.0404 -5.0404 -2.3413 -2.3413 -1.7922 -1.7922 -1.7861 -1.7861 -1.3009 -1.3009 -1.2807 -1.2807 -0.0348 -0.0348 -0.0247 -0.0247 0.9630 0.9630 8.4056 8.4056 9.8803 9.8803 10.2218 10.2218 11.7702 11.7702 k = 0.4079 0.2355 0.1665 ( 3380 PWs) bands (ev): -18.6182 -18.6182 -17.4068 -17.4068 -16.7456 -16.7456 -16.7333 -16.7333 -8.3779 -8.3779 -5.7238 -5.7238 -5.0434 -5.0434 -5.0329 -5.0329 -2.3678 -2.3678 -1.7845 -1.7845 -1.7782 -1.7782 -1.2988 -1.2988 -1.2786 -1.2786 -0.0650 -0.0650 -0.0550 -0.0550 0.9632 0.9632 8.5060 8.5060 9.8414 9.8414 10.1400 10.1400 11.8297 11.8298 k = 0.4211 0.2431 0.1719 ( 3386 PWs) bands (ev): -18.6044 -18.6044 -17.4267 -17.4267 -16.7459 -16.7459 -16.7336 -16.7336 -8.3475 -8.3475 -5.7389 -5.7389 -5.0367 -5.0367 -5.0263 -5.0263 -2.3911 -2.3911 -1.7776 -1.7776 -1.7711 -1.7711 -1.2968 -1.2968 -1.2767 -1.2767 -0.0919 -0.0919 -0.0821 -0.0821 0.9633 0.9633 8.6077 8.6077 9.7881 9.7881 10.0741 10.0741 11.8846 11.8846 k = 0.4342 0.2507 0.1773 ( 3386 PWs) bands (ev): -18.5921 -18.5921 -17.4440 -17.4440 -16.7461 -16.7461 -16.7339 -16.7339 -8.3210 -8.3210 -5.7523 -5.7523 -5.0310 -5.0310 -5.0206 -5.0206 -2.4111 -2.4111 -1.7715 -1.7715 -1.7648 -1.7648 -1.2949 -1.2949 -1.2748 -1.2748 -0.1153 -0.1153 -0.1056 -0.1056 0.9634 0.9634 8.7103 8.7103 9.7178 9.7178 10.0268 10.0268 11.9338 11.9338 k = 0.4474 0.2583 0.1826 ( 3383 PWs) bands (ev): -18.5817 -18.5817 -17.4587 -17.4587 -16.7464 -16.7464 -16.7341 -16.7341 -8.2989 -8.2989 -5.7636 -5.7636 -5.0262 -5.0262 -5.0158 -5.0158 -2.4276 -2.4276 -1.7664 -1.7664 -1.7594 -1.7594 -1.2932 -1.2932 -1.2732 -1.2732 -0.1349 -0.1349 -0.1252 -0.1252 0.9636 0.9636 8.8138 8.8138 9.6332 9.6332 9.9955 9.9955 11.9763 11.9763 k = 0.4605 0.2659 0.1880 ( 3389 PWs) bands (ev): -18.5734 -18.5734 -17.4703 -17.4703 -16.7465 -16.7465 -16.7342 -16.7342 -8.2813 -8.2813 -5.7727 -5.7727 -5.0224 -5.0224 -5.0121 -5.0121 -2.4405 -2.4405 -1.7623 -1.7623 -1.7551 -1.7551 -1.2918 -1.2918 -1.2719 -1.2719 -0.1503 -0.1503 -0.1408 -0.1408 0.9636 0.9636 8.9179 8.9179 9.5395 9.5395 9.9755 9.9755 12.0109 12.0111 k = 0.4737 0.2735 0.1934 ( 3384 PWs) bands (ev): -18.5673 -18.5673 -17.4788 -17.4788 -16.7466 -16.7466 -16.7344 -16.7344 -8.2686 -8.2686 -5.7793 -5.7793 -5.0197 -5.0197 -5.0094 -5.0094 -2.4498 -2.4498 -1.7593 -1.7593 -1.7520 -1.7520 -1.2908 -1.2908 -1.2708 -1.2708 -0.1616 -0.1616 -0.1521 -0.1521 0.9637 0.9637 9.0222 9.0222 9.4406 9.4406 9.9632 9.9632 12.0365 12.0375 k = 0.4868 0.2811 0.1988 ( 3372 PWs) bands (ev): -18.5635 -18.5635 -17.4840 -17.4840 -16.7467 -16.7467 -16.7344 -16.7344 -8.2609 -8.2609 -5.7833 -5.7833 -5.0181 -5.0181 -5.0078 -5.0078 -2.4554 -2.4554 -1.7575 -1.7575 -1.7501 -1.7501 -1.2901 -1.2901 -1.2702 -1.2702 -0.1683 -0.1683 -0.1589 -0.1589 0.9638 0.9638 9.1257 9.1257 9.3396 9.3396 9.9565 9.9565 12.0523 12.0524 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -18.5623 -18.5623 -17.4857 -17.4857 -16.7467 -16.7467 -16.7345 -16.7345 -8.2583 -8.2583 -5.7846 -5.7846 -5.0175 -5.0175 -5.0073 -5.0073 -2.4573 -2.4573 -1.7568 -1.7568 -1.7495 -1.7495 -1.2899 -1.2899 -1.2700 -1.2700 -0.1706 -0.1706 -0.1612 -0.1612 0.9638 0.9638 9.2093 9.2093 9.2569 9.2569 9.9543 9.9543 12.0577 12.0578 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -18.5623 -18.5623 -17.4857 -17.4857 -16.7467 -16.7467 -16.7345 -16.7345 -8.2583 -8.2583 -5.7846 -5.7846 -5.0175 -5.0175 -5.0073 -5.0073 -2.4573 -2.4573 -1.7568 -1.7568 -1.7495 -1.7495 -1.2899 -1.2899 -1.2700 -1.2700 -0.1706 -0.1706 -0.1612 -0.1612 0.9638 0.9638 9.2093 9.2093 9.2569 9.2569 9.9543 9.9543 12.0577 12.0577 k = 0.5046 0.2753 0.2117 ( 3366 PWs) bands (ev): -18.5617 -18.5617 -17.4864 -17.4864 -16.7468 -16.7468 -16.7345 -16.7345 -8.2567 -8.2567 -5.7871 -5.7871 -5.0166 -5.0166 -5.0063 -5.0063 -2.4575 -2.4575 -1.7580 -1.7580 -1.7507 -1.7507 -1.2883 -1.2883 -1.2684 -1.2684 -0.1716 -0.1716 -0.1620 -0.1620 0.9622 0.9622 9.2102 9.2102 9.2589 9.2589 9.9562 9.9562 12.0583 12.0584 k = 0.5093 0.2619 0.2192 ( 3374 PWs) bands (ev): -18.5599 -18.5599 -17.4887 -17.4887 -16.7469 -16.7469 -16.7347 -16.7347 -8.2518 -8.2518 -5.7943 -5.7943 -5.0139 -5.0139 -5.0031 -5.0031 -2.4580 -2.4580 -1.7616 -1.7616 -1.7538 -1.7538 -1.2836 -1.2836 -1.2637 -1.2637 -0.1752 -0.1752 -0.1640 -0.1640 0.9575 0.9575 9.2132 9.2132 9.2650 9.2650 9.9620 9.9620 12.0595 12.0595 k = 0.5139 0.2486 0.2268 ( 3378 PWs) bands (ev): -18.5569 -18.5569 -17.4925 -17.4925 -16.7472 -16.7472 -16.7350 -16.7350 -8.2438 -8.2438 -5.8062 -5.8062 -5.0100 -5.0100 -4.9975 -4.9975 -2.4588 -2.4588 -1.7681 -1.7681 -1.7583 -1.7583 -1.2765 -1.2765 -1.2556 -1.2556 -0.1824 -0.1824 -0.1658 -0.1658 0.9498 0.9498 9.2181 9.2181 9.2750 9.2750 9.9715 9.9715 12.0594 12.0595 k = 0.5185 0.2352 0.2344 ( 3376 PWs) bands (ev): -18.5528 -18.5528 -17.4977 -17.4977 -16.7475 -16.7475 -16.7355 -16.7355 -8.2327 -8.2327 -5.8225 -5.8225 -5.0054 -5.0054 -4.9891 -4.9891 -2.4600 -2.4600 -1.7774 -1.7774 -1.7636 -1.7636 -1.2675 -1.2675 -1.2441 -1.2441 -0.1933 -0.1933 -0.1675 -0.1675 0.9390 0.9390 9.2249 9.2249 9.2889 9.2889 9.9847 9.9847 12.0575 12.0577 k = 0.5231 0.2219 0.2419 ( 3372 PWs) bands (ev): -18.5474 -18.5474 -17.5045 -17.5045 -16.7480 -16.7480 -16.7360 -16.7360 -8.2184 -8.2184 -5.8429 -5.8429 -5.0001 -5.0001 -4.9784 -4.9784 -2.4614 -2.4614 -1.7889 -1.7889 -1.7697 -1.7697 -1.2570 -1.2570 -1.2292 -1.2292 -0.2074 -0.2074 -0.1692 -0.1692 0.9254 0.9254 9.2337 9.2337 9.3065 9.3065 10.0016 10.0016 12.0539 12.0539 k = 0.5278 0.2085 0.2495 ( 3369 PWs) bands (ev): -18.5410 -18.5410 -17.5126 -17.5126 -16.7485 -16.7485 -16.7366 -16.7366 -8.2010 -8.2010 -5.8669 -5.8669 -4.9939 -4.9939 -4.9658 -4.9658 -2.4632 -2.4632 -1.8022 -1.8022 -1.7766 -1.7766 -1.2452 -1.2452 -1.2117 -1.2117 -0.2245 -0.2245 -0.1713 -0.1713 0.9090 0.9090 9.2444 9.2444 9.3276 9.3276 10.0220 10.0220 12.0487 12.0487 k = 0.5324 0.1951 0.2570 ( 3372 PWs) bands (ev): -18.5333 -18.5333 -17.5223 -17.5223 -16.7491 -16.7491 -16.7373 -16.7373 -8.1807 -8.1807 -5.8944 -5.8944 -4.9870 -4.9870 -4.9518 -4.9518 -2.4652 -2.4652 -1.8167 -1.8167 -1.7842 -1.7842 -1.2321 -1.2321 -1.1921 -1.1921 -0.2442 -0.2442 -0.1737 -0.1737 0.8901 0.8901 9.2568 9.2568 9.3519 9.3519 10.0458 10.0458 12.0419 12.0419 k = 0.5370 0.1818 0.2646 ( 3371 PWs) bands (ev): -18.5245 -18.5245 -17.5333 -17.5333 -16.7498 -16.7498 -16.7380 -16.7380 -8.1574 -8.1574 -5.9248 -5.9248 -4.9792 -4.9792 -4.9366 -4.9366 -2.4674 -2.4674 -1.8320 -1.8320 -1.7923 -1.7923 -1.2178 -1.2178 -1.1709 -1.1709 -0.2661 -0.2661 -0.1765 -0.1765 0.8687 0.8687 9.2711 9.2711 9.3792 9.3792 10.0729 10.0729 12.0337 12.0337 k = 0.5417 0.1684 0.2722 ( 3367 PWs) bands (ev): -18.5146 -18.5146 -17.5458 -17.5458 -16.7506 -16.7506 -16.7387 -16.7387 -8.1313 -8.1313 -5.9580 -5.9580 -4.9706 -4.9706 -4.9206 -4.9206 -2.4698 -2.4698 -1.8480 -1.8480 -1.8007 -1.8007 -1.2025 -1.2025 -1.1488 -1.1488 -0.2898 -0.2898 -0.1799 -0.1799 0.8451 0.8451 9.2870 9.2870 9.4092 9.4092 10.1031 10.1031 12.0239 12.0239 k = 0.5463 0.1550 0.2797 ( 3363 PWs) bands (ev): -18.5036 -18.5036 -17.5595 -17.5595 -16.7514 -16.7514 -16.7395 -16.7395 -8.1024 -8.1024 -5.9936 -5.9936 -4.9612 -4.9612 -4.9042 -4.9042 -2.4724 -2.4724 -1.8642 -1.8642 -1.8094 -1.8094 -1.1861 -1.1861 -1.1263 -1.1263 -0.3148 -0.3148 -0.1840 -0.1840 0.8196 0.8196 9.3046 9.3046 9.4415 9.4415 10.1361 10.1361 12.0124 12.0124 k = 0.5509 0.1417 0.2873 ( 3367 PWs) bands (ev): -18.4915 -18.4915 -17.5746 -17.5746 -16.7523 -16.7523 -16.7403 -16.7403 -8.0710 -8.0710 -6.0314 -6.0314 -4.9512 -4.9512 -4.8875 -4.8875 -2.4750 -2.4750 -1.8806 -1.8806 -1.8182 -1.8182 -1.1687 -1.1687 -1.1041 -1.1041 -0.3405 -0.3405 -0.1888 -0.1888 0.7924 0.7924 9.3237 9.3237 9.4757 9.4757 10.1716 10.1716 11.9994 11.9994 k = 0.5556 0.1283 0.2948 ( 3363 PWs) bands (ev): -18.4783 -18.4783 -17.5909 -17.5909 -16.7532 -16.7532 -16.7411 -16.7411 -8.0371 -8.0371 -6.0712 -6.0712 -4.9405 -4.9405 -4.8708 -4.8708 -2.4777 -2.4777 -1.8969 -1.8969 -1.8268 -1.8268 -1.1505 -1.1505 -1.0826 -1.0826 -0.3664 -0.3664 -0.1945 -0.1945 0.7639 0.7639 9.3443 9.3443 9.5114 9.5114 10.2095 10.2095 11.9848 11.9848 k = 0.5602 0.1149 0.3024 ( 3363 PWs) bands (ev): -18.4641 -18.4641 -17.6085 -17.6085 -16.7541 -16.7541 -16.7419 -16.7419 -8.0008 -8.0008 -6.1127 -6.1127 -4.9294 -4.9294 -4.8542 -4.8542 -2.4805 -2.4805 -1.9130 -1.9130 -1.8353 -1.8353 -1.1316 -1.1316 -1.0627 -1.0627 -0.3915 -0.3915 -0.2011 -0.2011 0.7342 0.7342 9.3662 9.3662 9.5481 9.5481 10.2493 10.2493 11.9688 11.9688 k = 0.5648 0.1016 0.3100 ( 3369 PWs) bands (ev): -18.4489 -18.4489 -17.6271 -17.6271 -16.7550 -16.7550 -16.7427 -16.7427 -7.9624 -7.9624 -6.1557 -6.1557 -4.9178 -4.9178 -4.8380 -4.8380 -2.4831 -2.4831 -1.9288 -1.9288 -1.8434 -1.8434 -1.1121 -1.1121 -1.0452 -1.0452 -0.4150 -0.4150 -0.2089 -0.2089 0.7039 0.7039 9.3894 9.3894 9.5853 9.5853 10.2908 10.2908 11.9516 11.9516 k = 0.5694 0.0882 0.3175 ( 3374 PWs) bands (ev): -18.4327 -18.4327 -17.6467 -17.6467 -16.7559 -16.7559 -16.7435 -16.7435 -7.9220 -7.9220 -6.2001 -6.2001 -4.9058 -4.9058 -4.8223 -4.8223 -2.4856 -2.4856 -1.9443 -1.9443 -1.8511 -1.8511 -1.0919 -1.0919 -1.0309 -1.0309 -0.4357 -0.4357 -0.2179 -0.2179 0.6732 0.6732 9.4137 9.4137 9.6223 9.6223 10.3334 10.3334 11.9338 11.9338 k = 0.5741 0.0748 0.3251 ( 3368 PWs) bands (ev): -18.4157 -18.4157 -17.6673 -17.6673 -16.7567 -16.7567 -16.7442 -16.7442 -7.8798 -7.8798 -6.2456 -6.2456 -4.8936 -4.8936 -4.8071 -4.8071 -2.4880 -2.4880 -1.9594 -1.9594 -1.8583 -1.8583 -1.0713 -1.0713 -1.0208 -1.0208 -0.4525 -0.4525 -0.2283 -0.2283 0.6425 0.6425 9.4390 9.4390 9.6586 9.6586 10.3769 10.3769 11.9158 11.9158 k = 0.5787 0.0615 0.3326 ( 3366 PWs) bands (ev): -18.3978 -18.3978 -17.6888 -17.6888 -16.7575 -16.7575 -16.7450 -16.7450 -7.8361 -7.8361 -6.2921 -6.2921 -4.8813 -4.8813 -4.7926 -4.7926 -2.4900 -2.4900 -1.9739 -1.9739 -1.8648 -1.8648 -1.0504 -1.0504 -1.0159 -1.0159 -0.4643 -0.4643 -0.2402 -0.2402 0.6122 0.6122 9.4651 9.4651 9.6933 9.6933 10.4208 10.4208 11.8983 11.8983 k = 0.5833 0.0481 0.3402 ( 3372 PWs) bands (ev): -18.3792 -18.3792 -17.7109 -17.7109 -16.7582 -16.7582 -16.7457 -16.7457 -7.7910 -7.7910 -6.3393 -6.3393 -4.8690 -4.8690 -4.7789 -4.7789 -2.4917 -2.4917 -1.9880 -1.9880 -1.8706 -1.8706 -1.0295 -1.0295 -1.0164 -1.0164 -0.4702 -0.4702 -0.2537 -0.2537 0.5826 0.5826 9.4920 9.4920 9.7257 9.7257 10.4648 10.4648 11.8821 11.8821 k = 0.5880 0.0347 0.3478 ( 3370 PWs) bands (ev): -18.3600 -18.3600 -17.7337 -17.7337 -16.7589 -16.7589 -16.7464 -16.7464 -7.7450 -7.7450 -6.3870 -6.3870 -4.8568 -4.8568 -4.7662 -4.7662 -2.4930 -2.4930 -2.0015 -2.0015 -1.8755 -1.8755 -1.0248 -1.0248 -1.0066 -1.0066 -0.4698 -0.4698 -0.2690 -0.2690 0.5542 0.5542 9.5194 9.5194 9.7548 9.7548 10.5085 10.5085 11.8680 11.8680 k = 0.5926 0.0214 0.3553 ( 3376 PWs) bands (ev): -18.3402 -18.3402 -17.7568 -17.7568 -16.7595 -16.7595 -16.7471 -16.7471 -7.6984 -7.6984 -6.4349 -6.4349 -4.8448 -4.8448 -4.7544 -4.7544 -2.4938 -2.4938 -2.0144 -2.0144 -1.8796 -1.8796 -1.0375 -1.0375 -0.9853 -0.9853 -0.4631 -0.4631 -0.2859 -0.2859 0.5272 0.5272 9.5472 9.5472 9.7796 9.7796 10.5518 10.5518 11.8570 11.8570 k = 0.5972 0.0080 0.3629 ( 3376 PWs) bands (ev): -18.3201 -18.3201 -17.7801 -17.7801 -16.7600 -16.7600 -16.7477 -16.7477 -7.6517 -7.6517 -6.4826 -6.4826 -4.8332 -4.8332 -4.7436 -4.7436 -2.4939 -2.4939 -2.0268 -2.0268 -1.8827 -1.8827 -1.0557 -1.0557 -0.9638 -0.9638 -0.4506 -0.4506 -0.3045 -0.3045 0.5020 0.5020 9.5754 9.5754 9.7990 9.7990 10.5947 10.5947 11.8499 11.8499 k = 0.6019-0.0053 0.3704 ( 3372 PWs) bands (ev): -18.2998 -18.2998 -17.8032 -17.8032 -16.7604 -16.7604 -16.7483 -16.7483 -7.6054 -7.6054 -6.5297 -6.5297 -4.8220 -4.8220 -4.7340 -4.7340 -2.4933 -2.4933 -2.0385 -2.0385 -1.8848 -1.8848 -1.0782 -1.0782 -0.9425 -0.9425 -0.4330 -0.4330 -0.3245 -0.3245 0.4788 0.4788 9.6036 9.6036 9.8119 9.8119 10.6373 10.6373 11.8474 11.8474 k = 0.6065-0.0187 0.3780 ( 3368 PWs) bands (ev): -18.2798 -18.2798 -17.8259 -17.8259 -16.7607 -16.7607 -16.7489 -16.7489 -7.5602 -7.5602 -6.5754 -6.5754 -4.8114 -4.8114 -4.7255 -4.7255 -2.4919 -2.4919 -2.0497 -2.0497 -1.8858 -1.8858 -1.1039 -1.1039 -0.9218 -0.9218 -0.4114 -0.4114 -0.3456 -0.3456 0.4577 0.4577 9.6318 9.6318 9.8173 9.8173 10.6799 10.6799 11.8500 11.8500 k = 0.6111-0.0321 0.3856 ( 3358 PWs) bands (ev): -18.2604 -18.2604 -17.8476 -17.8476 -16.7609 -16.7609 -16.7494 -16.7494 -7.5172 -7.5172 -6.6189 -6.6189 -4.8016 -4.8016 -4.7183 -4.7183 -2.4896 -2.4896 -2.0603 -2.0603 -1.8857 -1.8857 -1.1319 -1.1319 -0.9022 -0.9022 -0.3868 -0.3868 -0.3670 -0.3670 0.4390 0.4390 9.6599 9.6599 9.8145 9.8145 10.7229 10.7229 11.8577 11.8577 k = 0.6157-0.0454 0.3931 ( 3360 PWs) bands (ev): -18.2423 -18.2423 -17.8677 -17.8677 -16.7610 -16.7610 -16.7499 -16.7499 -7.4775 -7.4775 -6.6592 -6.6592 -4.7925 -4.7925 -4.7123 -4.7123 -2.4862 -2.4862 -2.0702 -2.0702 -1.8844 -1.8844 -1.1614 -1.1614 -0.8841 -0.8841 -0.3901 -0.3901 -0.3578 -0.3578 0.4225 0.4225 9.6874 9.6874 9.8029 9.8029 10.7668 10.7668 11.8705 11.8705 k = 0.6204-0.0588 0.4007 ( 3358 PWs) bands (ev): -18.2264 -18.2264 -17.8853 -17.8853 -16.7611 -16.7611 -16.7504 -16.7504 -7.4429 -7.4429 -6.6945 -6.6945 -4.7844 -4.7844 -4.7077 -4.7077 -2.4817 -2.4817 -2.0795 -2.0795 -1.8819 -1.8819 -1.1915 -1.1915 -0.8685 -0.8685 -0.4106 -0.4106 -0.3283 -0.3283 0.4084 0.4084 9.7139 9.7139 9.7828 9.7828 10.8122 10.8122 11.8878 11.8878 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -18.2137 -18.2137 -17.8992 -17.8992 -16.7610 -16.7610 -16.7507 -16.7507 -7.4155 -7.4155 -6.7229 -6.7229 -4.7774 -4.7774 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2969 -0.2969 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -18.2137 -18.2137 -17.8992 -17.8992 -16.7610 -16.7610 -16.7507 -16.7507 -7.4155 -7.4155 -6.7229 -6.7229 -4.7774 -4.7774 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2969 -0.2969 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.6172-0.0677 0.4210 ( 3359 PWs) bands (ev): -18.2130 -18.2130 -17.8998 -17.8998 -16.7610 -16.7610 -16.7508 -16.7508 -7.4140 -7.4140 -6.7244 -6.7244 -4.7770 -4.7770 -4.7045 -4.7045 -2.4756 -2.4756 -2.0926 -2.0926 -1.8734 -1.8734 -1.2239 -1.2239 -0.8542 -0.8542 -0.4336 -0.4336 -0.2920 -0.2920 0.3946 0.3946 9.7336 9.7336 9.7612 9.7612 10.8614 10.8614 11.9061 11.9061 k = 0.6094-0.0631 0.4338 ( 3368 PWs) bands (ev): -18.2112 -18.2112 -17.9018 -17.9018 -16.7610 -16.7610 -16.7509 -16.7509 -7.4096 -7.4096 -6.7288 -6.7288 -4.7760 -4.7760 -4.7047 -4.7047 -2.4743 -2.4743 -2.1044 -2.1044 -1.8601 -1.8601 -1.2302 -1.2302 -0.8481 -0.8481 -0.4457 -0.4457 -0.2790 -0.2790 0.3887 0.3887 9.7352 9.7352 9.7638 9.7638 10.8677 10.8677 11.8980 11.8980 k = 0.6016-0.0586 0.4465 ( 3372 PWs) bands (ev): -18.2081 -18.2081 -17.9052 -17.9052 -16.7610 -16.7610 -16.7510 -16.7510 -7.4022 -7.4022 -6.7362 -6.7362 -4.7744 -4.7744 -4.7051 -4.7051 -2.4721 -2.4721 -2.1215 -2.1215 -1.8406 -1.8406 -1.2400 -1.2400 -0.8384 -0.8384 -0.4624 -0.4624 -0.2608 -0.2608 0.3791 0.3791 9.7377 9.7377 9.7681 9.7681 10.8782 10.8782 11.8841 11.8841 k = 0.5938-0.0541 0.4593 ( 3366 PWs) bands (ev): -18.2038 -18.2038 -17.9098 -17.9098 -16.7609 -16.7609 -16.7512 -16.7512 -7.3919 -7.3919 -6.7464 -6.7464 -4.7721 -4.7721 -4.7056 -4.7056 -2.4691 -2.4691 -2.1417 -2.1417 -1.8169 -1.8169 -1.2530 -1.2530 -0.8257 -0.8257 -0.4812 -0.4812 -0.2397 -0.2397 0.3659 0.3659 9.7413 9.7413 9.7739 9.7739 10.8926 10.8926 11.8640 11.8640 k = 0.5859-0.0496 0.4720 ( 3367 PWs) bands (ev): -18.1982 -18.1982 -17.9158 -17.9158 -16.7609 -16.7609 -16.7515 -16.7515 -7.3788 -7.3788 -6.7595 -6.7595 -4.7693 -4.7693 -4.7062 -4.7062 -2.4653 -2.4653 -2.1636 -2.1636 -1.7906 -1.7906 -1.2685 -1.2685 -0.8107 -0.8107 -0.5010 -0.5010 -0.2169 -0.2169 0.3492 0.3492 9.7458 9.7458 9.7811 9.7811 10.9110 10.9110 11.8375 11.8375 k = 0.5781-0.0451 0.4848 ( 3366 PWs) bands (ev): -18.1915 -18.1915 -17.9230 -17.9230 -16.7608 -16.7608 -16.7518 -16.7518 -7.3629 -7.3629 -6.7753 -6.7753 -4.7660 -4.7660 -4.7070 -4.7070 -2.4606 -2.4606 -2.1863 -2.1863 -1.7627 -1.7627 -1.2859 -1.2859 -0.7940 -0.7940 -0.5210 -0.5210 -0.1932 -0.1932 0.3293 0.3293 9.7511 9.7511 9.7895 9.7895 10.9331 10.9331 11.8042 11.8042 k = 0.5703-0.0406 0.4976 ( 3362 PWs) bands (ev): -18.1835 -18.1835 -17.9315 -17.9315 -16.7607 -16.7607 -16.7521 -16.7521 -7.3442 -7.3442 -6.7939 -6.7939 -4.7623 -4.7623 -4.7079 -4.7079 -2.4551 -2.4551 -2.2090 -2.2090 -1.7338 -1.7338 -1.3048 -1.3048 -0.7763 -0.7763 -0.5406 -0.5406 -0.1689 -0.1689 0.3064 0.3064 9.7573 9.7573 9.7989 9.7989 10.9587 10.9587 11.7645 11.7645 k = 0.5625-0.0361 0.5103 ( 3360 PWs) bands (ev): -18.1743 -18.1743 -17.9412 -17.9412 -16.7607 -16.7607 -16.7524 -16.7524 -7.3228 -7.3228 -6.8150 -6.8150 -4.7582 -4.7582 -4.7090 -4.7090 -2.4488 -2.4488 -2.2314 -2.2314 -1.7045 -1.7045 -1.3247 -1.3247 -0.7579 -0.7579 -0.5595 -0.5595 -0.1443 -0.1443 0.2810 0.2810 9.7643 9.7643 9.8089 9.8089 10.9875 10.9875 11.7187 11.7187 k = 0.5547-0.0316 0.5231 ( 3364 PWs) bands (ev): -18.1640 -18.1640 -17.9522 -17.9522 -16.7606 -16.7606 -16.7527 -16.7527 -7.2988 -7.2988 -6.8388 -6.8388 -4.7539 -4.7539 -4.7102 -4.7102 -2.4417 -2.4417 -2.2531 -2.2531 -1.6752 -1.6752 -1.3454 -1.3454 -0.7395 -0.7395 -0.5774 -0.5774 -0.1196 -0.1196 0.2533 0.2533 9.7720 9.7720 9.8190 9.8190 11.0192 11.0192 11.6680 11.6680 k = 0.5469-0.0271 0.5358 ( 3368 PWs) bands (ev): -18.1524 -18.1524 -17.9643 -17.9643 -16.7605 -16.7605 -16.7531 -16.7531 -7.2724 -7.2724 -6.8649 -6.8649 -4.7495 -4.7495 -4.7117 -4.7117 -2.4340 -2.4340 -2.2740 -2.2740 -1.6461 -1.6461 -1.3665 -1.3665 -0.7215 -0.7215 -0.5941 -0.5941 -0.0949 -0.0949 0.2240 0.2240 9.7803 9.7803 9.8289 9.8289 11.0535 11.0535 11.6136 11.6136 k = 0.5391-0.0226 0.5486 ( 3366 PWs) bands (ev): -18.1397 -18.1397 -17.9776 -17.9776 -16.7605 -16.7605 -16.7534 -16.7534 -7.2436 -7.2436 -6.8934 -6.8934 -4.7450 -4.7450 -4.7133 -4.7133 -2.4255 -2.4255 -2.2939 -2.2939 -1.6176 -1.6176 -1.3879 -1.3879 -0.7044 -0.7044 -0.6092 -0.6092 -0.0703 -0.0703 0.1936 0.1936 9.7892 9.7892 9.8379 9.8379 11.0900 11.0900 11.5569 11.5569 k = 0.5312-0.0180 0.5613 ( 3368 PWs) bands (ev): -18.1259 -18.1259 -17.9919 -17.9919 -16.7604 -16.7604 -16.7536 -16.7536 -7.2125 -7.2125 -6.9242 -6.9242 -4.7405 -4.7405 -4.7151 -4.7151 -2.4163 -2.4163 -2.3125 -2.3125 -1.5900 -1.5900 -1.4093 -1.4093 -0.6887 -0.6887 -0.6224 -0.6224 -0.0458 -0.0458 0.1627 0.1627 9.7986 9.7986 9.8453 9.8453 11.1284 11.1284 11.4994 11.4994 k = 0.5234-0.0135 0.5741 ( 3378 PWs) bands (ev): -18.1110 -18.1110 -18.0073 -18.0073 -16.7604 -16.7604 -16.7538 -16.7538 -7.1793 -7.1793 -6.9571 -6.9571 -4.7363 -4.7363 -4.7171 -4.7171 -2.4066 -2.4066 -2.3297 -2.3297 -1.5635 -1.5635 -1.4307 -1.4307 -0.6750 -0.6750 -0.6336 -0.6336 -0.0216 -0.0216 0.1320 0.1320 9.8085 9.8085 9.8503 9.8503 11.1682 11.1682 11.4426 11.4426 k = 0.5156-0.0090 0.5869 ( 3374 PWs) bands (ev): -18.0949 -18.0949 -18.0238 -18.0238 -16.7603 -16.7603 -16.7540 -16.7540 -7.1441 -7.1441 -6.9921 -6.9921 -4.7324 -4.7324 -4.7193 -4.7193 -2.3964 -2.3964 -2.3453 -2.3453 -1.5386 -1.5386 -1.4517 -1.4517 -0.6640 -0.6640 -0.6423 -0.6423 0.0023 0.0023 0.1023 0.1023 9.8189 9.8189 9.8519 9.8519 11.2090 11.2090 11.3883 11.3883 k = 0.5078-0.0045 0.5996 ( 3380 PWs) bands (ev): -18.0778 -18.0778 -18.0411 -18.0411 -16.7603 -16.7603 -16.7541 -16.7541 -7.1071 -7.1071 -7.0289 -7.0289 -4.7290 -4.7290 -4.7216 -4.7216 -2.3861 -2.3861 -2.3588 -2.3588 -1.5157 -1.5157 -1.4722 -1.4722 -0.6566 -0.6566 -0.6480 -0.6480 0.0258 0.0258 0.0748 0.0748 9.8296 9.8296 9.8491 9.8491 11.2505 11.2505 11.3380 11.3380 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -18.0617 -18.0617 -18.0573 -18.0573 -16.7603 -16.7603 -16.7541 -16.7541 -7.0724 -7.0724 -7.0634 -7.0634 -4.7272 -4.7272 -4.7230 -4.7230 -2.3794 -2.3794 -2.3667 -2.3667 -1.4996 -1.4996 -1.4875 -1.4875 -0.6543 -0.6543 -0.6495 -0.6495 0.0449 0.0449 0.0541 0.0541 9.8398 9.8398 9.8418 9.8418 11.2875 11.2875 11.2977 11.2977 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -18.0617 -18.0617 -18.0573 -18.0573 -16.7603 -16.7603 -16.7541 -16.7541 -7.0724 -7.0724 -7.0634 -7.0634 -4.7272 -4.7272 -4.7230 -4.7230 -2.3794 -2.3794 -2.3667 -2.3667 -1.4996 -1.4996 -1.4875 -1.4875 -0.6543 -0.6543 -0.6495 -0.6495 0.0449 0.0449 0.0541 0.0541 9.8398 9.8398 9.8418 9.8418 11.2875 11.2875 11.2977 11.2977 k = 0.5000 0.0093 0.5992 ( 3380 PWs) bands (ev): -18.0868 -18.0868 -18.0320 -18.0320 -16.7603 -16.7603 -16.7541 -16.7541 -7.1260 -7.1260 -7.0099 -7.0099 -4.7306 -4.7306 -4.7209 -4.7209 -2.3907 -2.3907 -2.3541 -2.3541 -1.5232 -1.5232 -1.4630 -1.4630 -0.6560 -0.6560 -0.6490 -0.6490 0.0163 0.0163 0.0844 0.0844 9.8229 9.8229 9.8558 9.8558 11.2306 11.2306 11.3532 11.3532 k = 0.5000 0.0186 0.5860 ( 3374 PWs) bands (ev): -18.1137 -18.1137 -18.0045 -18.0045 -16.7604 -16.7604 -16.7538 -16.7538 -7.1838 -7.1838 -6.9522 -6.9522 -4.7366 -4.7366 -4.7188 -4.7188 -2.4053 -2.4053 -2.3357 -2.3357 -1.5509 -1.5509 -1.4328 -1.4328 -0.6601 -0.6601 -0.6483 -0.6483 -0.0144 -0.0144 0.1203 0.1203 9.8024 9.8024 9.8675 9.8675 11.1678 11.1678 11.4117 11.4117 k = 0.5000 0.0279 0.5729 ( 3360 PWs) bands (ev): -18.1403 -18.1403 -17.9769 -17.9769 -16.7604 -16.7604 -16.7535 -16.7535 -7.2415 -7.2415 -6.8947 -6.8947 -4.7439 -4.7439 -4.7179 -4.7179 -2.4190 -2.4190 -2.3159 -2.3159 -1.5776 -1.5776 -1.4020 -1.4020 -0.6664 -0.6664 -0.6476 -0.6476 -0.0430 -0.0430 0.1574 0.1574 9.7798 9.7798 9.8756 9.8756 11.1042 11.1042 11.4680 11.4680 k = 0.5000 0.0372 0.5597 ( 3360 PWs) bands (ev): -18.1665 -18.1665 -17.9493 -17.9493 -16.7604 -16.7604 -16.7530 -16.7530 -7.2988 -7.2988 -6.8375 -6.8375 -4.7524 -4.7524 -4.7183 -4.7183 -2.4313 -2.4313 -2.2949 -2.2949 -1.6030 -1.6030 -1.3712 -1.3712 -0.6750 -0.6750 -0.6466 -0.6466 -0.0691 -0.0691 0.1955 0.1955 9.7552 9.7552 9.8798 9.8798 11.0403 11.0403 11.5220 11.5220 k = 0.5000 0.0466 0.5465 ( 3362 PWs) bands (ev): -18.1923 -18.1923 -17.9219 -17.9219 -16.7604 -16.7604 -16.7525 -16.7525 -7.3558 -7.3558 -6.7807 -6.7807 -4.7619 -4.7619 -4.7202 -4.7202 -2.4423 -2.4423 -2.2730 -2.2730 -1.6269 -1.6269 -1.3409 -1.3409 -0.6861 -0.6861 -0.6450 -0.6450 -0.0924 -0.0924 0.2342 0.2342 9.7291 9.7291 9.8799 9.8799 10.9764 10.9764 11.5732 11.5732 k = 0.5000 0.0559 0.5334 ( 3364 PWs) bands (ev): -18.2175 -18.2175 -17.8946 -17.8946 -16.7604 -16.7604 -16.7519 -16.7519 -7.4122 -7.4122 -6.7244 -6.7244 -4.7724 -4.7724 -4.7234 -4.7234 -2.4519 -2.4519 -2.2503 -2.2503 -1.6494 -1.6494 -1.3115 -1.3115 -0.6999 -0.6999 -0.6422 -0.6422 -0.1129 -0.1129 0.2735 0.2735 9.7018 9.7018 9.8757 9.8757 10.9129 10.9129 11.6216 11.6216 k = 0.5000 0.0652 0.5202 ( 3360 PWs) bands (ev): -18.2422 -18.2422 -17.8675 -17.8675 -16.7603 -16.7603 -16.7512 -16.7512 -7.4679 -7.4679 -6.6687 -6.6687 -4.7836 -4.7836 -4.7280 -4.7280 -2.4601 -2.4601 -2.2268 -2.2268 -1.6703 -1.6703 -1.2835 -1.2835 -0.7164 -0.7164 -0.6377 -0.6377 -0.1305 -0.1305 0.3131 0.3131 9.6736 9.6736 9.8671 9.8671 10.8501 10.8501 11.6670 11.6670 k = 0.5000 0.0745 0.5070 ( 3362 PWs) bands (ev): -18.2663 -18.2663 -17.8408 -17.8408 -16.7601 -16.7601 -16.7504 -16.7504 -7.5228 -7.5228 -6.6136 -6.6136 -4.7955 -4.7955 -4.7339 -4.7339 -2.4669 -2.4669 -2.2028 -2.2028 -1.6896 -1.6896 -1.2576 -1.2576 -0.7356 -0.7356 -0.6311 -0.6311 -0.1451 -0.1451 0.3529 0.3529 9.6447 9.6447 9.8542 9.8542 10.7882 10.7882 11.7094 11.7094 k = 0.5000 0.0838 0.4938 ( 3366 PWs) bands (ev): -18.2897 -18.2897 -17.8145 -17.8145 -16.7599 -16.7599 -16.7497 -16.7497 -7.5768 -7.5768 -6.5593 -6.5593 -4.8081 -4.8081 -4.7411 -4.7411 -2.4725 -2.4725 -2.1782 -2.1782 -1.7073 -1.7073 -1.2343 -1.2343 -0.7573 -0.7573 -0.6219 -0.6219 -0.1570 -0.1570 0.3927 0.3927 9.6154 9.6154 9.8369 9.8369 10.7275 10.7275 11.7486 11.7486 k = 0.5000 0.0931 0.4807 ( 3364 PWs) bands (ev): -18.3123 -18.3123 -17.7887 -17.7887 -16.7595 -16.7595 -16.7489 -16.7489 -7.6298 -7.6298 -6.5058 -6.5058 -4.8210 -4.8210 -4.7496 -4.7496 -2.4769 -2.4769 -2.1533 -2.1533 -1.7232 -1.7232 -1.2141 -1.2141 -0.7814 -0.7814 -0.6096 -0.6096 -0.1664 -0.1664 0.4323 0.4323 9.5860 9.5860 9.8156 9.8156 10.6682 10.6682 11.7848 11.7848 k = 0.5000 0.1024 0.4675 ( 3370 PWs) bands (ev): -18.3342 -18.3342 -17.7635 -17.7635 -16.7591 -16.7591 -16.7481 -16.7481 -7.6815 -7.6815 -6.4531 -6.4531 -4.8343 -4.8343 -4.7593 -4.7593 -2.4801 -2.4801 -2.1281 -2.1281 -1.7375 -1.7375 -1.1974 -1.1974 -0.8074 -0.8074 -0.5940 -0.5940 -0.1735 -0.1735 0.4716 0.4716 9.5566 9.5566 9.7905 9.7905 10.6104 10.6104 11.8179 11.8179 k = 0.5000 0.1117 0.4543 ( 3368 PWs) bands (ev): -18.3553 -18.3553 -17.7390 -17.7390 -16.7586 -16.7586 -16.7472 -16.7472 -7.7318 -7.7318 -6.4015 -6.4015 -4.8478 -4.8478 -4.7701 -4.7701 -2.4822 -2.4822 -2.1027 -2.1027 -1.7501 -1.7501 -1.1845 -1.1845 -0.8352 -0.8352 -0.5752 -0.5752 -0.1786 -0.1786 0.5105 0.5105 9.5276 9.5276 9.7621 9.7621 10.5542 10.5542 11.8482 11.8482 k = 0.5000 0.1211 0.4412 ( 3368 PWs) bands (ev): -18.3756 -18.3756 -17.7152 -17.7152 -16.7580 -16.7580 -16.7464 -16.7464 -7.7806 -7.7806 -6.3509 -6.3509 -4.8614 -4.8614 -4.7820 -4.7820 -2.4834 -2.4834 -2.0773 -2.0773 -1.7610 -1.7610 -1.1754 -1.1754 -0.8643 -0.8643 -0.5532 -0.5532 -0.1820 -0.1820 0.5488 0.5488 9.4990 9.4990 9.7308 9.7308 10.4998 10.4998 11.8758 11.8758 k = 0.5000 0.1304 0.4280 ( 3374 PWs) bands (ev): -18.3949 -18.3949 -17.6922 -17.6922 -16.7573 -16.7573 -16.7455 -16.7455 -7.8278 -7.8278 -6.3014 -6.3014 -4.8749 -4.8749 -4.7949 -4.7949 -2.4838 -2.4838 -2.0518 -2.0518 -1.7701 -1.7701 -1.1699 -1.1699 -0.8944 -0.8944 -0.5283 -0.5283 -0.1841 -0.1841 0.5864 0.5864 9.4711 9.4711 9.6971 9.6971 10.4471 10.4471 11.9008 11.9008 k = 0.5000 0.1397 0.4148 ( 3382 PWs) bands (ev): -18.4134 -18.4134 -17.6701 -17.6701 -16.7566 -16.7566 -16.7447 -16.7447 -7.8732 -7.8732 -6.2532 -6.2532 -4.8883 -4.8883 -4.8088 -4.8088 -2.4834 -2.4834 -2.0265 -2.0265 -1.7776 -1.7776 -1.1678 -1.1678 -0.9252 -0.9252 -0.5011 -0.5011 -0.1851 -0.1851 0.6232 0.6232 9.4440 9.4440 9.6616 9.6616 10.3964 10.3964 11.9234 11.9234 k = 0.5000 0.1490 0.4017 ( 3382 PWs) bands (ev): -18.4308 -18.4308 -17.6490 -17.6490 -16.7558 -16.7558 -16.7438 -16.7438 -7.9167 -7.9167 -6.2063 -6.2063 -4.9015 -4.9015 -4.8234 -4.8234 -2.4824 -2.4824 -2.0014 -2.0014 -1.7834 -1.7834 -1.1687 -1.1687 -0.9564 -0.9564 -0.4722 -0.4722 -0.1851 -0.1851 0.6589 0.6589 9.4178 9.4178 9.6250 9.6250 10.3477 10.3477 11.9437 11.9437 k = 0.5000 0.1583 0.3885 ( 3382 PWs) bands (ev): -18.4473 -18.4473 -17.6290 -17.6290 -16.7550 -16.7550 -16.7430 -16.7430 -7.9581 -7.9581 -6.1608 -6.1608 -4.9143 -4.9143 -4.8387 -4.8387 -2.4809 -2.4809 -1.9766 -1.9766 -1.7876 -1.7876 -1.1722 -1.1722 -0.9877 -0.9877 -0.4421 -0.4421 -0.1845 -0.1845 0.6935 0.6935 9.3928 9.3928 9.5877 9.5877 10.3012 10.3012 11.9620 11.9620 k = 0.5000 0.1676 0.3753 ( 3382 PWs) bands (ev): -18.4628 -18.4628 -17.6100 -17.6100 -16.7541 -16.7541 -16.7421 -16.7421 -7.9973 -7.9973 -6.1169 -6.1169 -4.9266 -4.9266 -4.8545 -4.8545 -2.4790 -2.4790 -1.9522 -1.9522 -1.7902 -1.7902 -1.1779 -1.1779 -1.0188 -1.0188 -0.4115 -0.4115 -0.1833 -0.1833 0.7267 0.7267 9.3690 9.3690 9.5503 9.5503 10.2569 10.2569 11.9784 11.9784 k = 0.5000 0.1769 0.3622 ( 3384 PWs) bands (ev): -18.4772 -18.4772 -17.5922 -17.5922 -16.7532 -16.7532 -16.7413 -16.7413 -8.0342 -8.0342 -6.0747 -6.0747 -4.9384 -4.9384 -4.8708 -4.8708 -2.4769 -2.4769 -1.9284 -1.9284 -1.7913 -1.7913 -1.1854 -1.1854 -1.0495 -1.0495 -0.3809 -0.3809 -0.1818 -0.1818 0.7585 0.7585 9.3465 9.3465 9.5135 9.5135 10.2149 10.2149 11.9929 11.9929 k = 0.5000 0.1862 0.3490 ( 3378 PWs) bands (ev): -18.4906 -18.4906 -17.5757 -17.5757 -16.7523 -16.7523 -16.7404 -16.7404 -8.0687 -8.0687 -6.0343 -6.0343 -4.9495 -4.9495 -4.8873 -4.8873 -2.4745 -2.4745 -1.9053 -1.9053 -1.7909 -1.7909 -1.1942 -1.1942 -1.0795 -1.0795 -0.3510 -0.3510 -0.1800 -0.1800 0.7886 0.7886 9.3255 9.3255 9.4776 9.4776 10.1756 10.1756 12.0058 12.0058 k = 0.5000 0.1956 0.3358 ( 3378 PWs) bands (ev): -18.5029 -18.5029 -17.5604 -17.5604 -16.7515 -16.7515 -16.7396 -16.7396 -8.1006 -8.1006 -5.9960 -5.9960 -4.9600 -4.9600 -4.9038 -4.9038 -2.4721 -2.4721 -1.8830 -1.8830 -1.7893 -1.7893 -1.2041 -1.2041 -1.1085 -1.1085 -0.3221 -0.3221 -0.1781 -0.1781 0.8169 0.8169 9.3060 9.3060 9.4432 9.4432 10.1389 10.1389 12.0173 12.0173 k = 0.5000 0.2049 0.3226 ( 3378 PWs) bands (ev): -18.5140 -18.5140 -17.5465 -17.5465 -16.7506 -16.7506 -16.7388 -16.7388 -8.1298 -8.1298 -5.9599 -5.9599 -4.9697 -4.9697 -4.9202 -4.9202 -2.4697 -2.4697 -1.8617 -1.8617 -1.7865 -1.7865 -1.2147 -1.2147 -1.1363 -1.1363 -0.2948 -0.2948 -0.1761 -0.1761 0.8432 0.8432 9.2881 9.2881 9.4107 9.4107 10.1052 10.1052 12.0272 12.0272 k = 0.5000 0.2142 0.3095 ( 3380 PWs) bands (ev): -18.5241 -18.5241 -17.5339 -17.5339 -16.7499 -16.7499 -16.7380 -16.7380 -8.1562 -8.1562 -5.9264 -5.9264 -4.9785 -4.9785 -4.9361 -4.9361 -2.4674 -2.4674 -1.8416 -1.8416 -1.7827 -1.7827 -1.2256 -1.2256 -1.1625 -1.1625 -0.2695 -0.2695 -0.1742 -0.1742 0.8673 0.8673 9.2719 9.2719 9.3804 9.3804 10.0745 10.0745 12.0359 12.0359 k = 0.5000 0.2235 0.2963 ( 3368 PWs) bands (ev): -18.5330 -18.5330 -17.5227 -17.5227 -16.7491 -16.7491 -16.7373 -16.7373 -8.1798 -8.1798 -5.8955 -5.8955 -4.9865 -4.9865 -4.9513 -4.9513 -2.4652 -2.4652 -1.8230 -1.8230 -1.7782 -1.7782 -1.2366 -1.2366 -1.1867 -1.1867 -0.2464 -0.2464 -0.1723 -0.1723 0.8891 0.8891 9.2574 9.2574 9.3529 9.3529 10.0470 10.0470 12.0432 12.0432 k = 0.5000 0.2328 0.2831 ( 3374 PWs) bands (ev): -18.5407 -18.5407 -17.5130 -17.5130 -16.7485 -16.7485 -16.7366 -16.7366 -8.2004 -8.2004 -5.8678 -5.8678 -4.9936 -4.9936 -4.9655 -4.9655 -2.4632 -2.4632 -1.8060 -1.8060 -1.7732 -1.7732 -1.2475 -1.2475 -1.2086 -1.2086 -0.2259 -0.2259 -0.1706 -0.1706 0.9084 0.9084 9.2448 9.2448 9.3283 9.3283 10.0228 10.0228 12.0493 12.0493 k = 0.5000 0.2421 0.2700 ( 3374 PWs) bands (ev): -18.5473 -18.5473 -17.5047 -17.5047 -16.7480 -16.7480 -16.7360 -16.7360 -8.2179 -8.2179 -5.8435 -5.8435 -4.9999 -4.9999 -4.9781 -4.9781 -2.4615 -2.4615 -1.7910 -1.7910 -1.7681 -1.7681 -1.2579 -1.2579 -1.2276 -1.2276 -0.2082 -0.2082 -0.1689 -0.1689 0.9250 0.9250 9.2340 9.2340 9.3070 9.3070 10.0021 10.0021 12.0542 12.0542 k = 0.5000 0.2514 0.2568 ( 3378 PWs) bands (ev): -18.5527 -18.5527 -17.4979 -17.4979 -16.7475 -16.7475 -16.7355 -16.7355 -8.2324 -8.2324 -5.8229 -5.8229 -5.0053 -5.0053 -4.9889 -4.9889 -2.4600 -2.4600 -1.7783 -1.7783 -1.7630 -1.7630 -1.2677 -1.2677 -1.2434 -1.2434 -0.1937 -0.1937 -0.1674 -0.1674 0.9387 0.9387 9.2251 9.2251 9.2893 9.2893 9.9851 9.9851 12.0577 12.0577 k = 0.5000 0.2607 0.2436 ( 3374 PWs) bands (ev): -18.5569 -18.5569 -17.4925 -17.4925 -16.7472 -16.7472 -16.7350 -16.7350 -8.2437 -8.2437 -5.8065 -5.8065 -5.0099 -5.0099 -4.9973 -4.9973 -2.4588 -2.4588 -1.7684 -1.7684 -1.7581 -1.7581 -1.2764 -1.2764 -1.2554 -1.2554 -0.1826 -0.1826 -0.1658 -0.1658 0.9496 0.9496 9.2182 9.2182 9.2752 9.2752 9.9717 9.9717 12.0595 12.0595 k = 0.5000 0.2701 0.2305 ( 3376 PWs) bands (ev): -18.5599 -18.5599 -17.4887 -17.4887 -16.7469 -16.7469 -16.7347 -16.7347 -8.2518 -8.2518 -5.7944 -5.7944 -5.0138 -5.0138 -5.0031 -5.0031 -2.4580 -2.4580 -1.7617 -1.7617 -1.7539 -1.7539 -1.2836 -1.2836 -1.2636 -1.2636 -0.1752 -0.1752 -0.1640 -0.1640 0.9574 0.9574 9.2132 9.2132 9.2651 9.2651 9.9621 9.9621 12.0594 12.0595 k = 0.5000 0.2794 0.2173 ( 3364 PWs) bands (ev): -18.5617 -18.5617 -17.4865 -17.4865 -16.7468 -16.7468 -16.7345 -16.7345 -8.2566 -8.2566 -5.7871 -5.7871 -5.0166 -5.0166 -5.0063 -5.0063 -2.4575 -2.4575 -1.7580 -1.7580 -1.7507 -1.7507 -1.2883 -1.2883 -1.2684 -1.2684 -0.1716 -0.1716 -0.1620 -0.1620 0.9622 0.9622 9.2102 9.2102 9.2590 9.2590 9.9563 9.9563 12.0584 12.0584 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -18.5623 -18.5623 -17.4857 -17.4857 -16.7467 -16.7467 -16.7345 -16.7345 -8.2583 -8.2583 -5.7846 -5.7846 -5.0175 -5.0175 -5.0073 -5.0073 -2.4573 -2.4573 -1.7568 -1.7568 -1.7495 -1.7495 -1.2899 -1.2899 -1.2700 -1.2700 -0.1706 -0.1706 -0.1612 -0.1612 0.9638 0.9638 9.2093 9.2093 9.2569 9.2569 9.9543 9.9543 12.0577 12.0577 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -18.5623 -18.5623 -17.4857 -17.4857 -16.7467 -16.7467 -16.7345 -16.7345 -8.2583 -8.2583 -5.7846 -5.7846 -5.0175 -5.0175 -5.0073 -5.0073 -2.4573 -2.4573 -1.7568 -1.7568 -1.7495 -1.7495 -1.2899 -1.2899 -1.2700 -1.2700 -0.1706 -0.1706 -0.1612 -0.1612 0.9638 0.9638 9.2093 9.2093 9.2569 9.2569 9.9543 9.9543 12.0577 12.0578 k = 0.4954 0.2860 0.2192 ( 3366 PWs) bands (ev): -18.5617 -18.5617 -17.4864 -17.4864 -16.7468 -16.7468 -16.7345 -16.7345 -8.2567 -8.2567 -5.7871 -5.7871 -5.0166 -5.0166 -5.0063 -5.0063 -2.4575 -2.4575 -1.7580 -1.7580 -1.7507 -1.7507 -1.2883 -1.2883 -1.2684 -1.2684 -0.1716 -0.1716 -0.1620 -0.1620 0.9622 0.9622 9.2102 9.2102 9.2589 9.2589 9.9562 9.9562 12.0584 12.0585 k = 0.4907 0.2833 0.2344 ( 3374 PWs) bands (ev): -18.5599 -18.5599 -17.4887 -17.4887 -16.7469 -16.7469 -16.7347 -16.7347 -8.2518 -8.2518 -5.7943 -5.7943 -5.0139 -5.0139 -5.0032 -5.0032 -2.4580 -2.4580 -1.7616 -1.7616 -1.7538 -1.7538 -1.2836 -1.2836 -1.2637 -1.2637 -0.1752 -0.1752 -0.1639 -0.1639 0.9575 0.9575 9.2132 9.2132 9.2650 9.2650 9.9620 9.9620 12.0594 12.0595 k = 0.4861 0.2807 0.2495 ( 3378 PWs) bands (ev): -18.5569 -18.5569 -17.4925 -17.4925 -16.7472 -16.7472 -16.7350 -16.7350 -8.2438 -8.2438 -5.8062 -5.8062 -5.0100 -5.0100 -4.9975 -4.9975 -2.4588 -2.4588 -1.7681 -1.7681 -1.7583 -1.7583 -1.2765 -1.2765 -1.2556 -1.2556 -0.1824 -0.1824 -0.1658 -0.1658 0.9498 0.9498 9.2181 9.2181 9.2750 9.2750 9.9715 9.9715 12.0594 12.0595 k = 0.4815 0.2780 0.2646 ( 3376 PWs) bands (ev): -18.5528 -18.5528 -17.4977 -17.4977 -16.7475 -16.7475 -16.7355 -16.7355 -8.2327 -8.2327 -5.8225 -5.8225 -5.0054 -5.0054 -4.9891 -4.9891 -2.4600 -2.4600 -1.7774 -1.7774 -1.7636 -1.7636 -1.2675 -1.2675 -1.2441 -1.2441 -0.1933 -0.1933 -0.1675 -0.1675 0.9390 0.9390 9.2249 9.2249 9.2889 9.2889 9.9847 9.9847 12.0576 12.0576 k = 0.4769 0.2753 0.2797 ( 3372 PWs) bands (ev): -18.5474 -18.5474 -17.5045 -17.5045 -16.7480 -16.7480 -16.7360 -16.7360 -8.2184 -8.2184 -5.8429 -5.8429 -5.0001 -5.0001 -4.9784 -4.9784 -2.4614 -2.4614 -1.7889 -1.7889 -1.7697 -1.7697 -1.2570 -1.2570 -1.2292 -1.2292 -0.2075 -0.2075 -0.1692 -0.1692 0.9254 0.9254 9.2337 9.2337 9.3065 9.3065 10.0016 10.0016 12.0539 12.0539 k = 0.4722 0.2726 0.2948 ( 3369 PWs) bands (ev): -18.5410 -18.5410 -17.5126 -17.5126 -16.7485 -16.7485 -16.7366 -16.7366 -8.2010 -8.2010 -5.8669 -5.8669 -4.9939 -4.9939 -4.9658 -4.9658 -2.4632 -2.4632 -1.8022 -1.8022 -1.7766 -1.7766 -1.2452 -1.2452 -1.2117 -1.2117 -0.2245 -0.2245 -0.1712 -0.1712 0.9090 0.9090 9.2444 9.2444 9.3276 9.3276 10.0220 10.0220 12.0487 12.0487 k = 0.4676 0.2700 0.3100 ( 3372 PWs) bands (ev): -18.5333 -18.5333 -17.5223 -17.5223 -16.7491 -16.7491 -16.7372 -16.7372 -8.1807 -8.1807 -5.8944 -5.8944 -4.9870 -4.9870 -4.9518 -4.9518 -2.4652 -2.4652 -1.8167 -1.8167 -1.7842 -1.7842 -1.2321 -1.2321 -1.1921 -1.1921 -0.2442 -0.2442 -0.1736 -0.1736 0.8901 0.8901 9.2568 9.2568 9.3519 9.3519 10.0458 10.0458 12.0419 12.0419 k = 0.4630 0.2673 0.3251 ( 3371 PWs) bands (ev): -18.5245 -18.5245 -17.5333 -17.5333 -16.7498 -16.7498 -16.7380 -16.7380 -8.1574 -8.1574 -5.9248 -5.9248 -4.9792 -4.9792 -4.9366 -4.9366 -2.4674 -2.4674 -1.8320 -1.8320 -1.7923 -1.7923 -1.2178 -1.2178 -1.1709 -1.1709 -0.2661 -0.2661 -0.1765 -0.1765 0.8687 0.8687 9.2711 9.2711 9.3792 9.3792 10.0729 10.0729 12.0337 12.0337 k = 0.4583 0.2646 0.3402 ( 3367 PWs) bands (ev): -18.5146 -18.5146 -17.5458 -17.5458 -16.7506 -16.7506 -16.7387 -16.7387 -8.1313 -8.1313 -5.9580 -5.9580 -4.9706 -4.9706 -4.9206 -4.9206 -2.4698 -2.4698 -1.8480 -1.8480 -1.8008 -1.8008 -1.2025 -1.2025 -1.1488 -1.1488 -0.2898 -0.2898 -0.1799 -0.1799 0.8451 0.8451 9.2870 9.2870 9.4092 9.4092 10.1031 10.1031 12.0239 12.0239 k = 0.4537 0.2619 0.3553 ( 3363 PWs) bands (ev): -18.5036 -18.5036 -17.5595 -17.5595 -16.7514 -16.7514 -16.7395 -16.7395 -8.1024 -8.1024 -5.9936 -5.9936 -4.9612 -4.9612 -4.9042 -4.9042 -2.4724 -2.4724 -1.8642 -1.8642 -1.8094 -1.8094 -1.1861 -1.1861 -1.1263 -1.1263 -0.3148 -0.3148 -0.1840 -0.1840 0.8196 0.8196 9.3046 9.3046 9.4415 9.4415 10.1361 10.1361 12.0124 12.0124 k = 0.4491 0.2593 0.3704 ( 3367 PWs) bands (ev): -18.4915 -18.4915 -17.5746 -17.5746 -16.7523 -16.7523 -16.7403 -16.7403 -8.0710 -8.0710 -6.0315 -6.0315 -4.9512 -4.9512 -4.8875 -4.8875 -2.4750 -2.4750 -1.8806 -1.8806 -1.8182 -1.8182 -1.1687 -1.1687 -1.1041 -1.1041 -0.3406 -0.3406 -0.1888 -0.1888 0.7924 0.7924 9.3237 9.3237 9.4757 9.4757 10.1716 10.1716 11.9994 11.9994 k = 0.4444 0.2566 0.3856 ( 3363 PWs) bands (ev): -18.4783 -18.4783 -17.5909 -17.5909 -16.7532 -16.7532 -16.7411 -16.7411 -8.0371 -8.0371 -6.0712 -6.0712 -4.9405 -4.9405 -4.8708 -4.8708 -2.4777 -2.4777 -1.8969 -1.8969 -1.8268 -1.8268 -1.1505 -1.1505 -1.0826 -1.0826 -0.3664 -0.3664 -0.1945 -0.1945 0.7639 0.7639 9.3443 9.3443 9.5114 9.5114 10.2095 10.2095 11.9848 11.9848 k = 0.4398 0.2539 0.4007 ( 3363 PWs) bands (ev): -18.4641 -18.4641 -17.6085 -17.6085 -16.7541 -16.7541 -16.7419 -16.7419 -8.0008 -8.0008 -6.1127 -6.1127 -4.9293 -4.9293 -4.8542 -4.8542 -2.4805 -2.4805 -1.9130 -1.9130 -1.8353 -1.8353 -1.1316 -1.1316 -1.0627 -1.0627 -0.3915 -0.3915 -0.2011 -0.2011 0.7342 0.7342 9.3662 9.3662 9.5481 9.5481 10.2493 10.2493 11.9688 11.9688 k = 0.4352 0.2513 0.4158 ( 3369 PWs) bands (ev): -18.4489 -18.4489 -17.6271 -17.6271 -16.7550 -16.7550 -16.7427 -16.7427 -7.9624 -7.9624 -6.1557 -6.1557 -4.9177 -4.9177 -4.8380 -4.8380 -2.4831 -2.4831 -1.9288 -1.9288 -1.8435 -1.8435 -1.1121 -1.1121 -1.0452 -1.0452 -0.4150 -0.4150 -0.2089 -0.2089 0.7039 0.7039 9.3894 9.3894 9.5853 9.5853 10.2908 10.2908 11.9516 11.9517 k = 0.4306 0.2486 0.4309 ( 3374 PWs) bands (ev): -18.4327 -18.4327 -17.6468 -17.6468 -16.7559 -16.7559 -16.7435 -16.7435 -7.9220 -7.9220 -6.2001 -6.2001 -4.9058 -4.9058 -4.8223 -4.8223 -2.4856 -2.4856 -1.9443 -1.9443 -1.8512 -1.8512 -1.0919 -1.0919 -1.0309 -1.0309 -0.4357 -0.4357 -0.2179 -0.2179 0.6732 0.6732 9.4137 9.4137 9.6223 9.6223 10.3334 10.3334 11.9338 11.9338 k = 0.4259 0.2459 0.4460 ( 3368 PWs) bands (ev): -18.4157 -18.4157 -17.6674 -17.6674 -16.7567 -16.7567 -16.7442 -16.7442 -7.8798 -7.8798 -6.2456 -6.2456 -4.8936 -4.8936 -4.8071 -4.8071 -2.4880 -2.4880 -1.9593 -1.9593 -1.8583 -1.8583 -1.0713 -1.0713 -1.0208 -1.0208 -0.4525 -0.4525 -0.2283 -0.2283 0.6425 0.6425 9.4390 9.4390 9.6586 9.6586 10.3769 10.3769 11.9158 11.9158 k = 0.4213 0.2432 0.4612 ( 3366 PWs) bands (ev): -18.3978 -18.3978 -17.6888 -17.6888 -16.7575 -16.7575 -16.7450 -16.7450 -7.8361 -7.8361 -6.2921 -6.2921 -4.8813 -4.8813 -4.7926 -4.7926 -2.4900 -2.4900 -1.9739 -1.9739 -1.8648 -1.8648 -1.0504 -1.0504 -1.0159 -1.0159 -0.4643 -0.4643 -0.2402 -0.2402 0.6122 0.6122 9.4651 9.4651 9.6933 9.6933 10.4208 10.4208 11.8983 11.8983 k = 0.4167 0.2406 0.4763 ( 3372 PWs) bands (ev): -18.3792 -18.3792 -17.7110 -17.7110 -16.7583 -16.7583 -16.7457 -16.7457 -7.7910 -7.7910 -6.3393 -6.3393 -4.8690 -4.8690 -4.7790 -4.7790 -2.4917 -2.4917 -1.9879 -1.9879 -1.8706 -1.8706 -1.0295 -1.0295 -1.0164 -1.0164 -0.4702 -0.4702 -0.2537 -0.2537 0.5826 0.5826 9.4920 9.4920 9.7257 9.7257 10.4648 10.4648 11.8821 11.8821 k = 0.4120 0.2379 0.4914 ( 3370 PWs) bands (ev): -18.3600 -18.3600 -17.7337 -17.7337 -16.7589 -16.7589 -16.7464 -16.7464 -7.7450 -7.7450 -6.3870 -6.3870 -4.8568 -4.8568 -4.7662 -4.7662 -2.4930 -2.4930 -2.0014 -2.0014 -1.8755 -1.8755 -1.0248 -1.0248 -1.0066 -1.0066 -0.4698 -0.4698 -0.2689 -0.2689 0.5542 0.5542 9.5194 9.5194 9.7548 9.7548 10.5085 10.5085 11.8680 11.8680 k = 0.4074 0.2352 0.5065 ( 3376 PWs) bands (ev): -18.3402 -18.3402 -17.7568 -17.7568 -16.7595 -16.7595 -16.7471 -16.7471 -7.6984 -7.6984 -6.4349 -6.4349 -4.8448 -4.8448 -4.7544 -4.7544 -2.4938 -2.4938 -2.0144 -2.0144 -1.8796 -1.8796 -1.0375 -1.0375 -0.9853 -0.9853 -0.4631 -0.4631 -0.2859 -0.2859 0.5272 0.5272 9.5472 9.5472 9.7796 9.7796 10.5518 10.5518 11.8570 11.8570 k = 0.4028 0.2325 0.5217 ( 3376 PWs) bands (ev): -18.3201 -18.3201 -17.7801 -17.7801 -16.7600 -16.7600 -16.7477 -16.7477 -7.6517 -7.6517 -6.4826 -6.4826 -4.8331 -4.8331 -4.7436 -4.7436 -2.4939 -2.4939 -2.0267 -2.0267 -1.8827 -1.8827 -1.0557 -1.0557 -0.9638 -0.9638 -0.4506 -0.4506 -0.3044 -0.3044 0.5020 0.5020 9.5754 9.5754 9.7990 9.7990 10.5947 10.5947 11.8499 11.8499 k = 0.3981 0.2299 0.5368 ( 3372 PWs) bands (ev): -18.2998 -18.2998 -17.8032 -17.8032 -16.7604 -16.7604 -16.7483 -16.7483 -7.6054 -7.6054 -6.5297 -6.5297 -4.8220 -4.8220 -4.7340 -4.7340 -2.4933 -2.4933 -2.0385 -2.0385 -1.8848 -1.8848 -1.0782 -1.0782 -0.9425 -0.9425 -0.4330 -0.4330 -0.3245 -0.3245 0.4788 0.4788 9.6036 9.6036 9.8119 9.8119 10.6373 10.6373 11.8474 11.8474 k = 0.3935 0.2272 0.5519 ( 3368 PWs) bands (ev): -18.2798 -18.2798 -17.8259 -17.8259 -16.7607 -16.7607 -16.7489 -16.7489 -7.5602 -7.5602 -6.5754 -6.5754 -4.8114 -4.8114 -4.7255 -4.7255 -2.4919 -2.4919 -2.0497 -2.0497 -1.8858 -1.8858 -1.1039 -1.1039 -0.9218 -0.9218 -0.4114 -0.4114 -0.3456 -0.3456 0.4578 0.4578 9.6318 9.6318 9.8173 9.8173 10.6799 10.6799 11.8500 11.8500 k = 0.3889 0.2245 0.5670 ( 3358 PWs) bands (ev): -18.2604 -18.2604 -17.8477 -17.8477 -16.7609 -16.7609 -16.7494 -16.7494 -7.5172 -7.5172 -6.6190 -6.6190 -4.8015 -4.8015 -4.7183 -4.7183 -2.4896 -2.4896 -2.0602 -2.0602 -1.8857 -1.8857 -1.1319 -1.1319 -0.9022 -0.9022 -0.3868 -0.3868 -0.3670 -0.3670 0.4390 0.4390 9.6599 9.6599 9.8145 9.8145 10.7229 10.7229 11.8577 11.8577 k = 0.3843 0.2219 0.5821 ( 3360 PWs) bands (ev): -18.2423 -18.2423 -17.8677 -17.8677 -16.7611 -16.7611 -16.7499 -16.7499 -7.4775 -7.4775 -6.6592 -6.6592 -4.7925 -4.7925 -4.7123 -4.7123 -2.4862 -2.4862 -2.0702 -2.0702 -1.8844 -1.8844 -1.1614 -1.1614 -0.8841 -0.8841 -0.3900 -0.3900 -0.3579 -0.3579 0.4226 0.4226 9.6874 9.6874 9.8029 9.8029 10.7669 10.7669 11.8705 11.8705 k = 0.3796 0.2192 0.5973 ( 3358 PWs) bands (ev): -18.2263 -18.2263 -17.8853 -17.8853 -16.7611 -16.7611 -16.7503 -16.7503 -7.4429 -7.4429 -6.6945 -6.6945 -4.7844 -4.7844 -4.7077 -4.7077 -2.4817 -2.4817 -2.0795 -2.0795 -1.8819 -1.8819 -1.1915 -1.1915 -0.8685 -0.8685 -0.4106 -0.4106 -0.3283 -0.3283 0.4084 0.4084 9.7139 9.7139 9.7828 9.7828 10.8122 10.8122 11.8878 11.8878 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -18.2136 -18.2136 -17.8992 -17.8992 -16.7611 -16.7611 -16.7507 -16.7507 -7.4155 -7.4155 -6.7230 -6.7230 -4.7773 -4.7773 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2970 -0.2970 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -18.2137 -18.2137 -17.8992 -17.8992 -16.7610 -16.7610 -16.7507 -16.7507 -7.4155 -7.4155 -6.7229 -6.7229 -4.7774 -4.7774 -4.7045 -4.7045 -2.4760 -2.4760 -2.0883 -2.0883 -1.8782 -1.8782 -1.2218 -1.2218 -0.8563 -0.8563 -0.4290 -0.4290 -0.2969 -0.2969 0.3965 0.3965 9.7331 9.7331 9.7603 9.7603 10.8593 10.8593 11.9087 11.9087 k = 0.6172-0.0857 0.4082 ( 3360 PWs) bands (ev): -18.1961 -18.1961 -17.9181 -17.9181 -16.7609 -16.7609 -16.7513 -16.7513 -7.3774 -7.3774 -6.7631 -6.7631 -4.7667 -4.7667 -4.7005 -4.7005 -2.4643 -2.4643 -2.1022 -2.1022 -1.8710 -1.8710 -1.2724 -1.2724 -0.8393 -0.8393 -0.4568 -0.4568 -0.2435 -0.2435 0.3784 0.3784 9.7338 9.7338 9.7424 9.7424 10.9455 10.9455 11.9476 11.9476 k = 0.6094-0.0992 0.4082 ( 3370 PWs) bands (ev): -18.1794 -18.1794 -17.9360 -17.9360 -16.7607 -16.7607 -16.7519 -16.7519 -7.3412 -7.3412 -6.8015 -6.8015 -4.7565 -4.7565 -4.6971 -4.6971 -2.4508 -2.4508 -2.1154 -2.1154 -1.8638 -1.8638 -1.3221 -1.3221 -0.8226 -0.8226 -0.4834 -0.4834 -0.1917 -0.1917 0.3606 0.3606 9.7247 9.7247 9.7283 9.7283 11.0405 11.0405 11.9882 11.9882 k = 0.6016-0.1128 0.4082 ( 3368 PWs) bands (ev): -18.1637 -18.1637 -17.9528 -17.9528 -16.7604 -16.7604 -16.7524 -16.7524 -7.3071 -7.3071 -6.8380 -6.8380 -4.7469 -4.7469 -4.6943 -4.6943 -2.4355 -2.4355 -2.1280 -2.1280 -1.8566 -1.8566 -1.3708 -1.3708 -0.8063 -0.8063 -0.5086 -0.5086 -0.1418 -0.1418 0.3433 0.3433 9.7077 9.7077 9.7181 9.7181 11.1425 11.1425 12.0303 12.0303 k = 0.5938-0.1263 0.4082 ( 3364 PWs) bands (ev): -18.1489 -18.1489 -17.9684 -17.9684 -16.7602 -16.7602 -16.7529 -16.7529 -7.2751 -7.2751 -6.8723 -6.8723 -4.7380 -4.7380 -4.6919 -4.6919 -2.4187 -2.4187 -2.1398 -2.1398 -1.8496 -1.8496 -1.4185 -1.4185 -0.7904 -0.7904 -0.5324 -0.5324 -0.0941 -0.0941 0.3266 0.3266 9.6912 9.6912 9.7050 9.7050 11.2498 11.2498 12.0738 12.0738 k = 0.5859-0.1398 0.4082 ( 3364 PWs) bands (ev): -18.1351 -18.1351 -17.9828 -17.9828 -16.7599 -16.7599 -16.7534 -16.7534 -7.2453 -7.2453 -6.9045 -6.9045 -4.7297 -4.7297 -4.6900 -4.6900 -2.4004 -2.4004 -2.1509 -2.1509 -1.8428 -1.8428 -1.4651 -1.4651 -0.7751 -0.7751 -0.5547 -0.5547 -0.0489 -0.0489 0.3105 0.3105 9.6755 9.6755 9.6903 9.6903 11.3613 11.3613 12.1184 12.1184 k = 0.5781-0.1534 0.4082 ( 3370 PWs) bands (ev): -18.1224 -18.1224 -17.9960 -17.9960 -16.7595 -16.7595 -16.7538 -16.7538 -7.2177 -7.2177 -6.9343 -6.9343 -4.7221 -4.7221 -4.6885 -4.6885 -2.3809 -2.3809 -2.1611 -2.1611 -1.8363 -1.8363 -1.5103 -1.5103 -0.7604 -0.7604 -0.5755 -0.5755 -0.0065 -0.0065 0.2951 0.2951 9.6605 9.6605 9.6748 9.6748 11.4760 11.4760 12.1641 12.1641 k = 0.5703-0.1669 0.4082 ( 3374 PWs) bands (ev): -18.1107 -18.1107 -18.0080 -18.0080 -16.7592 -16.7592 -16.7542 -16.7542 -7.1926 -7.1926 -6.9617 -6.9617 -4.7151 -4.7151 -4.6873 -4.6873 -2.3604 -2.3604 -2.1705 -2.1705 -1.8301 -1.8301 -1.5540 -1.5540 -0.7466 -0.7466 -0.5946 -0.5946 0.0329 0.0329 0.2807 0.2807 9.6466 9.6466 9.6594 9.6594 11.5932 11.5932 12.2106 12.2106 k = 0.5625-0.1804 0.4082 ( 3366 PWs) bands (ev): -18.1002 -18.1002 -18.0188 -18.0188 -16.7589 -16.7589 -16.7546 -16.7546 -7.1698 -7.1698 -6.9864 -6.9864 -4.7088 -4.7088 -4.6865 -4.6865 -2.3391 -2.3391 -2.1790 -2.1790 -1.8244 -1.8244 -1.5959 -1.5959 -0.7337 -0.7337 -0.6120 -0.6120 0.0689 0.0689 0.2672 0.2672 9.6336 9.6336 9.6445 9.6445 11.7122 11.7122 12.2579 12.2579 k = 0.5547-0.1940 0.4082 ( 3366 PWs) bands (ev): -18.0909 -18.0909 -18.0284 -18.0284 -16.7585 -16.7585 -16.7549 -16.7549 -7.1496 -7.1496 -7.0085 -7.0085 -4.7032 -4.7032 -4.6858 -4.6858 -2.3174 -2.3174 -2.1865 -2.1865 -1.8191 -1.8191 -1.6358 -1.6358 -0.7219 -0.7219 -0.6276 -0.6276 0.1013 0.1013 0.2550 0.2550 9.6218 9.6218 9.6306 9.6306 11.8326 11.8326 12.3056 12.3056 k = 0.5469-0.2075 0.4082 ( 3358 PWs) bands (ev): -18.0827 -18.0827 -18.0367 -18.0367 -16.7582 -16.7582 -16.7552 -16.7552 -7.1319 -7.1319 -7.0278 -7.0278 -4.6983 -4.6983 -4.6853 -4.6853 -2.2957 -2.2957 -2.1932 -2.1932 -1.8143 -1.8143 -1.6731 -1.6731 -0.7112 -0.7112 -0.6412 -0.6412 0.1299 0.1299 0.2440 0.2440 9.6113 9.6113 9.6180 9.6180 11.9540 11.9540 12.3537 12.3537 k = 0.5391-0.2210 0.4082 ( 3354 PWs) bands (ev): -18.0758 -18.0758 -18.0437 -18.0437 -16.7579 -16.7579 -16.7555 -16.7555 -7.1169 -7.1169 -7.0443 -7.0443 -4.6942 -4.6942 -4.6850 -4.6850 -2.2747 -2.2747 -2.1988 -2.1988 -1.8101 -1.8101 -1.7074 -1.7074 -0.7020 -0.7020 -0.6529 -0.6529 0.1545 0.1545 0.2344 0.2344 9.6022 9.6022 9.6070 9.6070 12.0759 12.0759 12.4020 12.4020 k = 0.5312-0.2345 0.4082 ( 3358 PWs) bands (ev): -18.0701 -18.0701 -18.0495 -18.0495 -16.7576 -16.7576 -16.7558 -16.7558 -7.1045 -7.1045 -7.0579 -7.0579 -4.6908 -4.6908 -4.6848 -4.6848 -2.2551 -2.2551 -2.2034 -2.2034 -1.8067 -1.8067 -1.7378 -1.7378 -0.6943 -0.6943 -0.6625 -0.6625 0.1749 0.1749 0.2264 0.2264 9.5946 9.5946 9.5978 9.5978 12.1979 12.1979 12.4503 12.4503 k = 0.5234-0.2481 0.4082 ( 3358 PWs) bands (ev): -18.0656 -18.0656 -18.0540 -18.0540 -16.7573 -16.7573 -16.7560 -16.7560 -7.0948 -7.0948 -7.0685 -7.0685 -4.6882 -4.6882 -4.6847 -4.6847 -2.2378 -2.2378 -2.2071 -2.2071 -1.8039 -1.8039 -1.7635 -1.7635 -0.6881 -0.6881 -0.6701 -0.6701 0.1909 0.1909 0.2200 0.2200 9.5886 9.5886 9.5904 9.5904 12.3193 12.3193 12.4984 12.4984 k = 0.5156-0.2616 0.4082 ( 3366 PWs) bands (ev): -18.0624 -18.0624 -18.0572 -18.0572 -16.7571 -16.7571 -16.7562 -16.7562 -7.0879 -7.0879 -7.0761 -7.0761 -4.6863 -4.6863 -4.6846 -4.6846 -2.2241 -2.2241 -2.2097 -2.2097 -1.8019 -1.8019 -1.7832 -1.7832 -0.6836 -0.6836 -0.6756 -0.6756 0.2024 0.2024 0.2154 0.2154 9.5843 9.5843 9.5851 9.5851 12.4385 12.4385 12.5458 12.5459 k = 0.5078-0.2751 0.4082 ( 3368 PWs) bands (ev): -18.0605 -18.0605 -18.0592 -18.0592 -16.7569 -16.7569 -16.7564 -16.7564 -7.0837 -7.0837 -7.0807 -7.0807 -4.6851 -4.6851 -4.6846 -4.6846 -2.2152 -2.2152 -2.2112 -2.2112 -1.8007 -1.8007 -1.7957 -1.7957 -0.6809 -0.6809 -0.6789 -0.6789 0.2093 0.2093 0.2125 0.2125 9.5817 9.5817 9.5819 9.5819 12.5502 12.5502 12.5905 12.5905 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -18.0599 -18.0599 -18.0598 -18.0598 -16.7567 -16.7567 -16.7566 -16.7566 -7.0823 -7.0823 -7.0823 -7.0823 -4.6847 -4.6847 -4.6847 -4.6847 -2.2120 -2.2120 -2.2119 -2.2119 -1.8001 -1.8001 -1.8001 -1.8001 -0.6800 -0.6800 -0.6800 -0.6800 0.2116 0.2116 0.2116 0.2116 9.5808 9.5808 9.5808 9.5808 12.6159 12.6159 12.6159 12.6159 Writing output data file SiO2.save init_run : 0.18s CPU 0.30s WALL ( 1 calls) electrons : 157.37s CPU 159.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 157.37s CPU 159.54s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 294 calls) cegterg : 148.32s CPU 150.13s WALL ( 707 calls) Called by sum_band: Called by *egterg: h_psi : 84.82s CPU 86.12s WALL ( 12708 calls) s_psi : 3.32s CPU 3.36s WALL ( 12708 calls) g_psi : 0.15s CPU 0.17s WALL ( 11707 calls) cdiaghg : 55.67s CPU 56.28s WALL ( 12001 calls) cegterg:over : 3.82s CPU 3.92s WALL ( 11707 calls) cegterg:upda : 3.64s CPU 3.49s WALL ( 11707 calls) cegterg:last : 1.72s CPU 1.73s WALL ( 1543 calls) cdiaghg:chol : 2.93s CPU 2.99s WALL ( 12001 calls) cdiaghg:inve : 1.62s CPU 1.62s WALL ( 12001 calls) cdiaghg:para : 3.12s CPU 3.23s WALL ( 24002 calls) Called by h_psi: h_psi:vloc : 76.39s CPU 77.62s WALL ( 12708 calls) h_psi:vnl : 8.30s CPU 8.34s WALL ( 12708 calls) add_vuspsi : 4.06s CPU 4.05s WALL ( 12708 calls) General routines calbec : 4.18s CPU 4.25s WALL ( 12708 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 71.07s CPU 72.65s WALL ( 728984 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.15s WALL ( 588 calls) Parallel routines fft_scatter : 22.13s CPU 22.78s WALL ( 729007 calls) PWSCF : 2m47.56s CPU 3m 4.22s WALL This run was terminated on: 21: 1:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=