Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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: ./SrCl2.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 44 30 8 1156 670 103 Max 45 31 9 1158 681 109 Sum 1585 1111 313 41655 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.3537 a.u. unit-cell volume = 578.6696 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.353666 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Cl 7.00 35.45300 Cl( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 -0.0064150 0.0090722), wk = 0.0033223 k( 3) = ( 0.0222222 -0.0128300 0.0181444), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0033223 k( 5) = ( 0.0444444 -0.0256600 0.0362887), wk = 0.0033223 k( 6) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0033223 k( 7) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0033223 k( 8) = ( 0.0777778 -0.0449050 0.0635053), wk = 0.0033223 k( 9) = ( 0.0888889 -0.0513200 0.0725775), wk = 0.0033223 k( 10) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0033223 k( 11) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0033223 k( 12) = ( 0.1222222 -0.0705650 0.0997940), wk = 0.0033223 k( 13) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0033223 k( 14) = ( 0.1444444 -0.0833950 0.1179384), wk = 0.0033223 k( 15) = ( 0.1555556 -0.0898100 0.1270106), wk = 0.0033223 k( 16) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0033223 k( 17) = ( 0.1777778 -0.1026400 0.1451549), wk = 0.0033223 k( 18) = ( 0.1888889 -0.1090551 0.1542271), wk = 0.0033223 k( 19) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0033223 k( 20) = ( 0.2111111 -0.1218851 0.1723715), wk = 0.0033223 k( 21) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0033223 k( 22) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0033223 k( 23) = ( 0.2444444 -0.1411301 0.1995880), wk = 0.0033223 k( 24) = ( 0.2555556 -0.1475451 0.2086602), wk = 0.0033223 k( 25) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0033223 k( 26) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0033223 k( 27) = ( 0.2888889 -0.1667901 0.2358768), wk = 0.0033223 k( 28) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0033223 k( 29) = ( 0.3111111 -0.1796201 0.2540212), wk = 0.0033223 k( 30) = ( 0.3222222 -0.1860351 0.2630933), wk = 0.0033223 k( 31) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0033223 k( 32) = ( 0.3444444 -0.1988651 0.2812377), wk = 0.0033223 k( 33) = ( 0.3555556 -0.2052801 0.2903099), wk = 0.0033223 k( 34) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0033223 k( 35) = ( 0.3777778 -0.2181101 0.3084543), wk = 0.0033223 k( 36) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0033223 k( 37) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0033223 k( 38) = ( 0.4111111 -0.2373551 0.3356708), wk = 0.0033223 k( 39) = ( 0.4222222 -0.2437701 0.3447430), wk = 0.0033223 k( 40) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0033223 k( 41) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0033223 k( 42) = ( 0.4555556 -0.2630151 0.3719596), wk = 0.0033223 k( 43) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0033223 k( 44) = ( 0.4777778 -0.2758451 0.3901039), wk = 0.0033223 k( 45) = ( 0.4888889 -0.2822601 0.3991761), wk = 0.0033223 k( 46) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 k( 48) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0033223 k( 49) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0033223 k( 50) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0033223 k( 51) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0033223 k( 52) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0033223 k( 53) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0033223 k( 54) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0033223 k( 55) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0033223 k( 56) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0033223 k( 57) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0033223 k( 58) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0033223 k( 59) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0033223 k( 60) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0033223 k( 61) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0033223 k( 62) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0033223 k( 63) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0033223 k( 64) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0033223 k( 65) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0033223 k( 66) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0033223 k( 67) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0033223 k( 68) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0033223 k( 69) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0033223 k( 70) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0033223 k( 71) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0033223 k( 72) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0033223 k( 73) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0033223 k( 74) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0033223 k( 75) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0033223 k( 76) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0033223 k( 77) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0033223 k( 78) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0033223 k( 79) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0033223 k( 80) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0033223 k( 81) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0033223 k( 82) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0033223 k( 83) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0033223 k( 84) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0033223 k( 85) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0033223 k( 86) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0033223 k( 87) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 88) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 89) = ( 0.3671875 0.2119958 0.5996147), wk = 0.0033223 k( 90) = ( 0.3593750 0.2074853 0.5868569), wk = 0.0033223 k( 91) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0033223 k( 92) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0033223 k( 93) = ( 0.3359375 0.1939536 0.5485836), wk = 0.0033223 k( 94) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0033223 k( 95) = ( 0.3203125 0.1849325 0.5230681), wk = 0.0033223 k( 96) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0033223 k( 97) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0033223 k( 98) = ( 0.2968750 0.1714009 0.4847948), wk = 0.0033223 k( 99) = ( 0.2890625 0.1668903 0.4720371), wk = 0.0033223 k( 100) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0033223 k( 101) = ( 0.2734375 0.1578692 0.4465216), wk = 0.0033223 k( 102) = ( 0.2656250 0.1533587 0.4337638), wk = 0.0033223 k( 103) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0033223 k( 104) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0033223 k( 105) = ( 0.2421875 0.1398270 0.3954905), wk = 0.0033223 k( 106) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0033223 k( 107) = ( 0.2265625 0.1308059 0.3699750), wk = 0.0033223 k( 108) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0033223 k( 109) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0033223 k( 110) = ( 0.2031250 0.1172743 0.3317017), wk = 0.0033223 k( 111) = ( 0.1953125 0.1127637 0.3189440), wk = 0.0033223 k( 112) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0033223 k( 113) = ( 0.1796875 0.1037426 0.2934285), wk = 0.0033223 k( 114) = ( 0.1718750 0.0992321 0.2806707), wk = 0.0033223 k( 115) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0033223 k( 116) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0033223 k( 117) = ( 0.1484375 0.0857004 0.2423974), wk = 0.0033223 k( 118) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0033223 k( 119) = ( 0.1328125 0.0766793 0.2168819), wk = 0.0033223 k( 120) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0033223 k( 121) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0033223 k( 122) = ( 0.1093750 0.0631477 0.1786086), wk = 0.0033223 k( 123) = ( 0.1015625 0.0586371 0.1658509), wk = 0.0033223 k( 124) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0033223 k( 125) = ( 0.0859375 0.0496160 0.1403353), wk = 0.0033223 k( 126) = ( 0.0781250 0.0451055 0.1275776), wk = 0.0033223 k( 127) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0033223 k( 128) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0033223 k( 129) = ( 0.0546875 0.0315738 0.0893043), wk = 0.0033223 k( 130) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0033223 k( 131) = ( 0.0390625 0.0225527 0.0637888), wk = 0.0033223 k( 132) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0033223 k( 133) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0033223 k( 134) = ( 0.0156250 0.0090211 0.0255155), wk = 0.0033223 k( 135) = ( 0.0078125 0.0045105 0.0127578), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0128205 0.0074019 0.0052340), wk = 0.0033223 k( 139) = ( 0.0256410 0.0148039 0.0104679), wk = 0.0033223 k( 140) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0033223 k( 141) = ( 0.0512821 0.0296077 0.0209358), wk = 0.0033223 k( 142) = ( 0.0641026 0.0370096 0.0261698), wk = 0.0033223 k( 143) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0033223 k( 144) = ( 0.0897436 0.0518135 0.0366377), wk = 0.0033223 k( 145) = ( 0.1025641 0.0592154 0.0418716), wk = 0.0033223 k( 146) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0033223 k( 147) = ( 0.1282051 0.0740193 0.0523395), wk = 0.0033223 k( 148) = ( 0.1410256 0.0814212 0.0575735), wk = 0.0033223 k( 149) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0033223 k( 150) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0033223 k( 151) = ( 0.1794872 0.1036270 0.0732753), wk = 0.0033223 k( 152) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0033223 k( 153) = ( 0.2051282 0.1184308 0.0837432), wk = 0.0033223 k( 154) = ( 0.2179487 0.1258328 0.0889772), wk = 0.0033223 k( 155) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0033223 k( 156) = ( 0.2435897 0.1406366 0.0994451), wk = 0.0033223 k( 157) = ( 0.2564103 0.1480385 0.1046791), wk = 0.0033223 k( 158) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0033223 k( 159) = ( 0.2820513 0.1628424 0.1151470), wk = 0.0033223 k( 160) = ( 0.2948718 0.1702443 0.1203809), wk = 0.0033223 k( 161) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0033223 k( 162) = ( 0.3205128 0.1850482 0.1308488), wk = 0.0033223 k( 163) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0033223 k( 164) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0033223 k( 165) = ( 0.3589744 0.2072539 0.1465507), wk = 0.0033223 k( 166) = ( 0.3717949 0.2146559 0.1517846), wk = 0.0033223 k( 167) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0033223 k( 168) = ( 0.3974359 0.2294597 0.1622525), wk = 0.0033223 k( 169) = ( 0.4102564 0.2368616 0.1674865), wk = 0.0033223 k( 170) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0033223 k( 171) = ( 0.4358974 0.2516655 0.1779544), wk = 0.0033223 k( 172) = ( 0.4487179 0.2590674 0.1831883), wk = 0.0033223 k( 173) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0033223 k( 174) = ( 0.4743590 0.2738713 0.1936562), wk = 0.0033223 k( 175) = ( 0.4871795 0.2812732 0.1988902), wk = 0.0033223 k( 176) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 177) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 178) = ( 0.5044643 0.2757879 0.2114143), wk = 0.0033223 k( 179) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0033223 k( 180) = ( 0.5133929 0.2500133 0.2259946), wk = 0.0033223 k( 181) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0033223 k( 182) = ( 0.5223214 0.2242387 0.2405749), wk = 0.0033223 k( 183) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0033223 k( 184) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0033223 k( 185) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0033223 k( 186) = ( 0.5401786 0.1726896 0.2697355), wk = 0.0033223 k( 187) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0033223 k( 188) = ( 0.5491071 0.1469150 0.2843158), wk = 0.0033223 k( 189) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0033223 k( 190) = ( 0.5580357 0.1211405 0.2988961), wk = 0.0033223 k( 191) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0033223 k( 192) = ( 0.5669643 0.0953659 0.3134764), wk = 0.0033223 k( 193) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0033223 k( 194) = ( 0.5758929 0.0695913 0.3280567), wk = 0.0033223 k( 195) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0033223 k( 196) = ( 0.5848214 0.0438168 0.3426370), wk = 0.0033223 k( 197) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0033223 k( 198) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0033223 k( 199) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0033223 k( 200) = ( 0.6026786 -0.0077324 0.3717975), wk = 0.0033223 k( 201) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0033223 k( 202) = ( 0.6116071 -0.0335069 0.3863778), wk = 0.0033223 k( 203) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0033223 k( 204) = ( 0.6205357 -0.0592815 0.4009581), wk = 0.0033223 k( 205) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 206) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 207) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0033223 k( 208) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0033223 k( 209) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0033223 k( 210) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0033223 k( 211) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0033223 k( 212) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0033223 k( 213) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0033223 k( 214) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0033223 k( 215) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0033223 k( 216) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0033223 k( 217) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0033223 k( 218) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0033223 k( 219) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0033223 k( 220) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0033223 k( 221) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0033223 k( 222) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0033223 k( 223) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0033223 k( 224) = ( 0.5000000 0.0090211 0.5996147), wk = 0.0033223 k( 225) = ( 0.5000000 0.0180422 0.5868569), wk = 0.0033223 k( 226) = ( 0.5000000 0.0270633 0.5740992), wk = 0.0033223 k( 227) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0033223 k( 228) = ( 0.5000000 0.0451055 0.5485836), wk = 0.0033223 k( 229) = ( 0.5000000 0.0541266 0.5358259), wk = 0.0033223 k( 230) = ( 0.5000000 0.0631477 0.5230681), wk = 0.0033223 k( 231) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0033223 k( 232) = ( 0.5000000 0.0811899 0.4975526), wk = 0.0033223 k( 233) = ( 0.5000000 0.0902110 0.4847948), wk = 0.0033223 k( 234) = ( 0.5000000 0.0992321 0.4720371), wk = 0.0033223 k( 235) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0033223 k( 236) = ( 0.5000000 0.1172743 0.4465216), wk = 0.0033223 k( 237) = ( 0.5000000 0.1262954 0.4337638), wk = 0.0033223 k( 238) = ( 0.5000000 0.1353165 0.4210060), wk = 0.0033223 k( 239) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0033223 k( 240) = ( 0.5000000 0.1533587 0.3954905), wk = 0.0033223 k( 241) = ( 0.5000000 0.1623798 0.3827328), wk = 0.0033223 k( 242) = ( 0.5000000 0.1714009 0.3699750), wk = 0.0033223 k( 243) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0033223 k( 244) = ( 0.5000000 0.1894431 0.3444595), wk = 0.0033223 k( 245) = ( 0.5000000 0.1984642 0.3317017), wk = 0.0033223 k( 246) = ( 0.5000000 0.2074853 0.3189440), wk = 0.0033223 k( 247) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0033223 k( 248) = ( 0.5000000 0.2255274 0.2934285), wk = 0.0033223 k( 249) = ( 0.5000000 0.2345485 0.2806707), wk = 0.0033223 k( 250) = ( 0.5000000 0.2435696 0.2679129), wk = 0.0033223 k( 251) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0033223 k( 252) = ( 0.5000000 0.2616118 0.2423974), wk = 0.0033223 k( 253) = ( 0.5000000 0.2706329 0.2296397), wk = 0.0033223 k( 254) = ( 0.5000000 0.2796540 0.2168819), wk = 0.0033223 k( 255) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 256) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 257) = ( 0.4955357 0.2860977 0.2187044), wk = 0.0033223 k( 258) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0033223 k( 259) = ( 0.4866071 0.2809428 0.2478650), wk = 0.0033223 k( 260) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0033223 k( 261) = ( 0.4776786 0.2757879 0.2770256), wk = 0.0033223 k( 262) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0033223 k( 263) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0033223 k( 264) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0033223 k( 265) = ( 0.4598214 0.2654780 0.3353468), wk = 0.0033223 k( 266) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0033223 k( 267) = ( 0.4508929 0.2603231 0.3645074), wk = 0.0033223 k( 268) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0033223 k( 269) = ( 0.4419643 0.2551682 0.3936680), wk = 0.0033223 k( 270) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0033223 k( 271) = ( 0.4330357 0.2500133 0.4228286), wk = 0.0033223 k( 272) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0033223 k( 273) = ( 0.4241071 0.2448584 0.4519892), wk = 0.0033223 k( 274) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0033223 k( 275) = ( 0.4151786 0.2397035 0.4811498), wk = 0.0033223 k( 276) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0033223 k( 277) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0033223 k( 278) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0033223 k( 279) = ( 0.3973214 0.2293936 0.5394710), wk = 0.0033223 k( 280) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0033223 k( 281) = ( 0.3883929 0.2242387 0.5686316), wk = 0.0033223 k( 282) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0033223 k( 283) = ( 0.3794643 0.2190838 0.5977921), wk = 0.0033223 k( 284) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 285) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 286) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0033223 k( 287) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0033223 k( 288) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0033223 k( 289) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0033223 k( 290) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0033223 k( 291) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0033223 k( 292) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0033223 k( 293) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0033223 k( 294) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0033223 k( 295) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0033223 k( 296) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0033223 k( 297) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0033223 k( 298) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0033223 k( 299) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0033223 k( 300) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0033223 k( 301) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 -0.0000000 0.0111111), wk = 0.0033223 k( 3) = ( 0.0222222 -0.0000000 0.0222222), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0033223 k( 5) = ( 0.0444444 -0.0000000 0.0444444), wk = 0.0033223 k( 6) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0033223 k( 7) = ( 0.0666667 -0.0000000 0.0666667), wk = 0.0033223 k( 8) = ( 0.0777778 -0.0000000 0.0777778), wk = 0.0033223 k( 9) = ( 0.0888889 -0.0000000 0.0888889), wk = 0.0033223 k( 10) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0033223 k( 11) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0033223 k( 12) = ( 0.1222222 -0.0000000 0.1222222), wk = 0.0033223 k( 13) = ( 0.1333333 -0.0000000 0.1333333), wk = 0.0033223 k( 14) = ( 0.1444444 -0.0000000 0.1444444), wk = 0.0033223 k( 15) = ( 0.1555556 -0.0000000 0.1555556), wk = 0.0033223 k( 16) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0033223 k( 17) = ( 0.1777778 -0.0000000 0.1777778), wk = 0.0033223 k( 18) = ( 0.1888889 -0.0000000 0.1888889), wk = 0.0033223 k( 19) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0033223 k( 20) = ( 0.2111111 -0.0000000 0.2111111), wk = 0.0033223 k( 21) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0033223 k( 22) = ( 0.2333333 -0.0000000 0.2333333), wk = 0.0033223 k( 23) = ( 0.2444444 -0.0000000 0.2444444), wk = 0.0033223 k( 24) = ( 0.2555556 -0.0000000 0.2555556), wk = 0.0033223 k( 25) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0033223 k( 26) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0033223 k( 27) = ( 0.2888889 0.0000000 0.2888889), wk = 0.0033223 k( 28) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0033223 k( 29) = ( 0.3111111 0.0000000 0.3111111), wk = 0.0033223 k( 30) = ( 0.3222222 -0.0000000 0.3222222), wk = 0.0033223 k( 31) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0033223 k( 32) = ( 0.3444444 -0.0000000 0.3444444), wk = 0.0033223 k( 33) = ( 0.3555556 -0.0000000 0.3555556), wk = 0.0033223 k( 34) = ( 0.3666667 -0.0000000 0.3666667), wk = 0.0033223 k( 35) = ( 0.3777778 -0.0000000 0.3777778), wk = 0.0033223 k( 36) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0033223 k( 37) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0033223 k( 38) = ( 0.4111111 -0.0000000 0.4111111), wk = 0.0033223 k( 39) = ( 0.4222222 -0.0000000 0.4222222), wk = 0.0033223 k( 40) = ( 0.4333333 -0.0000000 0.4333333), wk = 0.0033223 k( 41) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0033223 k( 42) = ( 0.4555556 -0.0000000 0.4555556), wk = 0.0033223 k( 43) = ( 0.4666667 -0.0000000 0.4666667), wk = 0.0033223 k( 44) = ( 0.4777778 -0.0000000 0.4777778), wk = 0.0033223 k( 45) = ( 0.4888889 -0.0000000 0.4888889), wk = 0.0033223 k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 48) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0033223 k( 49) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0033223 k( 50) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0033223 k( 51) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0033223 k( 52) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0033223 k( 53) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0033223 k( 54) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0033223 k( 55) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0033223 k( 56) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0033223 k( 57) = ( 0.5000000 0.1086957 0.6086957), wk = 0.0033223 k( 58) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0033223 k( 59) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0033223 k( 60) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0033223 k( 61) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0033223 k( 62) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0033223 k( 63) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0033223 k( 64) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0033223 k( 65) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0033223 k( 66) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0033223 k( 67) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0033223 k( 68) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0033223 k( 69) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0033223 k( 70) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 72) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0033223 k( 73) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0033223 k( 74) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0033223 k( 75) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0033223 k( 76) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0033223 k( 77) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0033223 k( 78) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0033223 k( 79) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0033223 k( 80) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0033223 k( 81) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0033223 k( 82) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0033223 k( 83) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0033223 k( 84) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0033223 k( 85) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0033223 k( 86) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0033223 k( 87) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 88) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 89) = ( 0.3671875 0.3671875 0.7343750), wk = 0.0033223 k( 90) = ( 0.3593750 0.3593750 0.7187500), wk = 0.0033223 k( 91) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0033223 k( 92) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0033223 k( 93) = ( 0.3359375 0.3359375 0.6718750), wk = 0.0033223 k( 94) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0033223 k( 95) = ( 0.3203125 0.3203125 0.6406250), wk = 0.0033223 k( 96) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0033223 k( 97) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0033223 k( 98) = ( 0.2968750 0.2968750 0.5937500), wk = 0.0033223 k( 99) = ( 0.2890625 0.2890625 0.5781250), wk = 0.0033223 k( 100) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0033223 k( 101) = ( 0.2734375 0.2734375 0.5468750), wk = 0.0033223 k( 102) = ( 0.2656250 0.2656250 0.5312500), wk = 0.0033223 k( 103) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0033223 k( 104) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033223 k( 105) = ( 0.2421875 0.2421875 0.4843750), wk = 0.0033223 k( 106) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0033223 k( 107) = ( 0.2265625 0.2265625 0.4531250), wk = 0.0033223 k( 108) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0033223 k( 109) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0033223 k( 110) = ( 0.2031250 0.2031250 0.4062500), wk = 0.0033223 k( 111) = ( 0.1953125 0.1953125 0.3906250), wk = 0.0033223 k( 112) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0033223 k( 113) = ( 0.1796875 0.1796875 0.3593750), wk = 0.0033223 k( 114) = ( 0.1718750 0.1718750 0.3437500), wk = 0.0033223 k( 115) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0033223 k( 116) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0033223 k( 117) = ( 0.1484375 0.1484375 0.2968750), wk = 0.0033223 k( 118) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0033223 k( 119) = ( 0.1328125 0.1328125 0.2656250), wk = 0.0033223 k( 120) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0033223 k( 121) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0033223 k( 122) = ( 0.1093750 0.1093750 0.2187500), wk = 0.0033223 k( 123) = ( 0.1015625 0.1015625 0.2031250), wk = 0.0033223 k( 124) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0033223 k( 125) = ( 0.0859375 0.0859375 0.1718750), wk = 0.0033223 k( 126) = ( 0.0781250 0.0781250 0.1562500), wk = 0.0033223 k( 127) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0033223 k( 128) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0033223 k( 129) = ( 0.0546875 0.0546875 0.1093750), wk = 0.0033223 k( 130) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0033223 k( 131) = ( 0.0390625 0.0390625 0.0781250), wk = 0.0033223 k( 132) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0033223 k( 133) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0033223 k( 134) = ( 0.0156250 0.0156250 0.0312500), wk = 0.0033223 k( 135) = ( 0.0078125 0.0078125 0.0156250), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0033223 k( 139) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0033223 k( 140) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0033223 k( 141) = ( 0.0512821 0.0512821 0.0512821), wk = 0.0033223 k( 142) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0033223 k( 143) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0033223 k( 144) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0033223 k( 145) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0033223 k( 146) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0033223 k( 147) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0033223 k( 148) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0033223 k( 149) = ( 0.1538461 0.1538461 0.1538462), wk = 0.0033223 k( 150) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033223 k( 151) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0033223 k( 152) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0033223 k( 153) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0033223 k( 154) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0033223 k( 155) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0033223 k( 156) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0033223 k( 157) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0033223 k( 158) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0033223 k( 159) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0033223 k( 160) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0033223 k( 161) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0033223 k( 162) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0033223 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033223 k( 164) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0033223 k( 165) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0033223 k( 166) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0033223 k( 167) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0033223 k( 168) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0033223 k( 169) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0033223 k( 170) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0033223 k( 171) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0033223 k( 172) = ( 0.4487179 0.4487180 0.4487180), wk = 0.0033223 k( 173) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0033223 k( 174) = ( 0.4743590 0.4743590 0.4743590), wk = 0.0033223 k( 175) = ( 0.4871795 0.4871795 0.4871795), wk = 0.0033223 k( 176) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 177) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 178) = ( 0.5044643 0.4910714 0.5044643), wk = 0.0033223 k( 179) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0033223 k( 180) = ( 0.5133929 0.4732143 0.5133929), wk = 0.0033223 k( 181) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0033223 k( 182) = ( 0.5223214 0.4553571 0.5223214), wk = 0.0033223 k( 183) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0033223 k( 184) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0033223 k( 185) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0033223 k( 186) = ( 0.5401786 0.4196429 0.5401786), wk = 0.0033223 k( 187) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0033223 k( 188) = ( 0.5491071 0.4017857 0.5491071), wk = 0.0033223 k( 189) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0033223 k( 190) = ( 0.5580357 0.3839286 0.5580357), wk = 0.0033223 k( 191) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0033223 k( 192) = ( 0.5669643 0.3660714 0.5669643), wk = 0.0033223 k( 193) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0033223 k( 194) = ( 0.5758929 0.3482143 0.5758929), wk = 0.0033223 k( 195) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0033223 k( 196) = ( 0.5848214 0.3303571 0.5848214), wk = 0.0033223 k( 197) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0033223 k( 198) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0033223 k( 199) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0033223 k( 200) = ( 0.6026786 0.2946429 0.6026786), wk = 0.0033223 k( 201) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0033223 k( 202) = ( 0.6116071 0.2767857 0.6116071), wk = 0.0033223 k( 203) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0033223 k( 204) = ( 0.6205357 0.2589286 0.6205357), wk = 0.0033223 k( 205) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 206) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 207) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0033223 k( 208) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0033223 k( 209) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0033223 k( 210) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0033223 k( 211) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0033223 k( 212) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0033223 k( 213) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0033223 k( 214) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0033223 k( 215) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0033223 k( 216) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0033223 k( 217) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0033223 k( 218) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0033223 k( 219) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0033223 k( 220) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0033223 k( 221) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0033223 k( 222) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 223) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 224) = ( 0.5000000 0.2578125 0.7421875), wk = 0.0033223 k( 225) = ( 0.5000000 0.2656250 0.7343750), wk = 0.0033223 k( 226) = ( 0.5000000 0.2734375 0.7265625), wk = 0.0033223 k( 227) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0033223 k( 228) = ( 0.5000000 0.2890625 0.7109375), wk = 0.0033223 k( 229) = ( 0.5000000 0.2968750 0.7031250), wk = 0.0033223 k( 230) = ( 0.5000000 0.3046875 0.6953125), wk = 0.0033223 k( 231) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0033223 k( 232) = ( 0.5000000 0.3203125 0.6796875), wk = 0.0033223 k( 233) = ( 0.5000000 0.3281250 0.6718750), wk = 0.0033223 k( 234) = ( 0.5000000 0.3359375 0.6640625), wk = 0.0033223 k( 235) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0033223 k( 236) = ( 0.5000000 0.3515625 0.6484375), wk = 0.0033223 k( 237) = ( 0.5000000 0.3593750 0.6406250), wk = 0.0033223 k( 238) = ( 0.5000000 0.3671875 0.6328125), wk = 0.0033223 k( 239) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0033223 k( 240) = ( 0.5000000 0.3828125 0.6171875), wk = 0.0033223 k( 241) = ( 0.5000000 0.3906250 0.6093750), wk = 0.0033223 k( 242) = ( 0.5000000 0.3984375 0.6015625), wk = 0.0033223 k( 243) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0033223 k( 244) = ( 0.5000000 0.4140625 0.5859375), wk = 0.0033223 k( 245) = ( 0.5000000 0.4218750 0.5781250), wk = 0.0033223 k( 246) = ( 0.5000000 0.4296875 0.5703125), wk = 0.0033223 k( 247) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0033223 k( 248) = ( 0.5000000 0.4453125 0.5546875), wk = 0.0033223 k( 249) = ( 0.5000000 0.4531250 0.5468750), wk = 0.0033223 k( 250) = ( 0.5000000 0.4609375 0.5390625), wk = 0.0033223 k( 251) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0033223 k( 252) = ( 0.5000000 0.4765625 0.5234375), wk = 0.0033223 k( 253) = ( 0.5000000 0.4843750 0.5156250), wk = 0.0033223 k( 254) = ( 0.5000000 0.4921875 0.5078125), wk = 0.0033223 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 257) = ( 0.4955357 0.4955357 0.5089286), wk = 0.0033223 k( 258) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0033223 k( 259) = ( 0.4866071 0.4866071 0.5267857), wk = 0.0033223 k( 260) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0033223 k( 261) = ( 0.4776786 0.4776786 0.5446429), wk = 0.0033223 k( 262) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0033223 k( 263) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0033223 k( 264) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0033223 k( 265) = ( 0.4598214 0.4598214 0.5803571), wk = 0.0033223 k( 266) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0033223 k( 267) = ( 0.4508929 0.4508929 0.5982143), wk = 0.0033223 k( 268) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0033223 k( 269) = ( 0.4419643 0.4419643 0.6160714), wk = 0.0033223 k( 270) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0033223 k( 271) = ( 0.4330357 0.4330357 0.6339286), wk = 0.0033223 k( 272) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0033223 k( 273) = ( 0.4241071 0.4241071 0.6517857), wk = 0.0033223 k( 274) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0033223 k( 275) = ( 0.4151786 0.4151786 0.6696429), wk = 0.0033223 k( 276) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0033223 k( 277) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0033223 k( 278) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0033223 k( 279) = ( 0.3973214 0.3973214 0.7053571), wk = 0.0033223 k( 280) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0033223 k( 281) = ( 0.3883929 0.3883929 0.7232143), wk = 0.0033223 k( 282) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0033223 k( 283) = ( 0.3794643 0.3794643 0.7410714), wk = 0.0033223 k( 284) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 285) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 286) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0033223 k( 287) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0033223 k( 288) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0033223 k( 289) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0033223 k( 290) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0033223 k( 291) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0033223 k( 292) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0033223 k( 293) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0033223 k( 294) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0033223 k( 295) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0033223 k( 296) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0033223 k( 297) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0033223 k( 298) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0033223 k( 299) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0033223 k( 300) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0033223 k( 301) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 Dense grid: 41655 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 182, 32) NL pseudopotentials 0.14 Mb ( 91, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1157) G-vector shells 0.00 Mb ( 340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 182, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./SrCl2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 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 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.0 secs Computing kpt #: 18 total cpu time spent up to now is 7.3 secs Computing kpt #: 19 total cpu time spent up to now is 7.6 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.1 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.6 secs Computing kpt #: 27 total cpu time spent up to now is 9.9 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.5 secs Computing kpt #: 30 total cpu time spent up to now is 10.7 secs Computing kpt #: 31 total cpu time spent up to now is 11.0 secs Computing kpt #: 32 total cpu time spent up to now is 11.3 secs Computing kpt #: 33 total cpu time spent up to now is 11.5 secs Computing kpt #: 34 total cpu time spent up to now is 11.8 secs Computing kpt #: 35 total cpu time spent up to now is 12.1 secs Computing kpt #: 36 total cpu time spent up to now is 12.3 secs Computing kpt #: 37 total cpu time spent up to now is 12.6 secs Computing kpt #: 38 total cpu time spent up to now is 12.8 secs Computing kpt #: 39 total cpu time spent up to now is 13.1 secs Computing kpt #: 40 total cpu time spent up to now is 13.4 secs Computing kpt #: 41 total cpu time spent up to now is 13.7 secs Computing kpt #: 42 total cpu time spent up to now is 14.0 secs Computing kpt #: 43 total cpu time spent up to now is 14.3 secs Computing kpt #: 44 total cpu time spent up to now is 14.6 secs Computing kpt #: 45 total cpu time spent up to now is 14.9 secs Computing kpt #: 46 total cpu time spent up to now is 15.2 secs Computing kpt #: 47 total cpu time spent up to now is 15.5 secs Computing kpt #: 48 total cpu time spent up to now is 15.8 secs Computing kpt #: 49 total cpu time spent up to now is 16.0 secs Computing kpt #: 50 total cpu time spent up to now is 16.3 secs Computing kpt #: 51 total cpu time spent up to now is 16.6 secs Computing kpt #: 52 total cpu time spent up to now is 17.0 secs Computing kpt #: 53 total cpu time spent up to now is 17.3 secs Computing kpt #: 54 total cpu time spent up to now is 17.5 secs Computing kpt #: 55 total cpu time spent up to now is 17.8 secs Computing kpt #: 56 total cpu time spent up to now is 18.1 secs Computing kpt #: 57 total cpu time spent up to now is 18.4 secs Computing kpt #: 58 total cpu time spent up to now is 18.6 secs Computing kpt #: 59 total cpu time spent up to now is 18.9 secs Computing kpt #: 60 total cpu time spent up to now is 19.2 secs Computing kpt #: 61 total cpu time spent up to now is 19.4 secs Computing kpt #: 62 total cpu time spent up to now is 19.7 secs Computing kpt #: 63 total cpu time spent up to now is 20.0 secs Computing kpt #: 64 total cpu time spent up to now is 20.2 secs Computing kpt #: 65 total cpu time spent up to now is 20.4 secs Computing kpt #: 66 total cpu time spent up to now is 20.7 secs Computing kpt #: 67 total cpu time spent up to now is 20.9 secs Computing kpt #: 68 total cpu time spent up to now is 21.2 secs Computing kpt #: 69 total cpu time spent up to now is 21.4 secs Computing kpt #: 70 total cpu time spent up to now is 21.6 secs Computing kpt #: 71 total cpu time spent up to now is 21.8 secs Computing kpt #: 72 total cpu time spent up to now is 22.1 secs Computing kpt #: 73 total cpu time spent up to now is 22.3 secs Computing kpt #: 74 total cpu time spent up to now is 22.5 secs Computing kpt #: 75 total cpu time spent up to now is 22.8 secs Computing kpt #: 76 total cpu time spent up to now is 23.0 secs Computing kpt #: 77 total cpu time spent up to now is 23.2 secs Computing kpt #: 78 total cpu time spent up to now is 23.5 secs Computing kpt #: 79 total cpu time spent up to now is 23.7 secs Computing kpt #: 80 total cpu time spent up to now is 24.0 secs Computing kpt #: 81 total cpu time spent up to now is 24.3 secs Computing kpt #: 82 total cpu time spent up to now is 24.5 secs Computing kpt #: 83 total cpu time spent up to now is 24.8 secs Computing kpt #: 84 total cpu time spent up to now is 25.1 secs Computing kpt #: 85 total cpu time spent up to now is 25.3 secs Computing kpt #: 86 total cpu time spent up to now is 25.6 secs Computing kpt #: 87 total cpu time spent up to now is 25.8 secs Computing kpt #: 88 total cpu time spent up to now is 26.1 secs Computing kpt #: 89 total cpu time spent up to now is 26.4 secs Computing kpt #: 90 total cpu time spent up to now is 26.6 secs Computing kpt #: 91 total cpu time spent up to now is 26.9 secs Computing kpt #: 92 total cpu time spent up to now is 27.2 secs Computing kpt #: 93 total cpu time spent up to now is 27.4 secs Computing kpt #: 94 total cpu time spent up to now is 27.7 secs Computing kpt #: 95 total cpu time spent up to now is 27.9 secs Computing kpt #: 96 total cpu time spent up to now is 28.2 secs Computing kpt #: 97 total cpu time spent up to now is 28.5 secs Computing kpt #: 98 total cpu time spent up to now is 28.7 secs Computing kpt #: 99 total cpu time spent up to now is 29.0 secs Computing kpt #: 100 total cpu time spent up to now is 29.3 secs Computing kpt #: 101 total cpu time spent up to now is 29.5 secs Computing kpt #: 102 total cpu time spent up to now is 29.8 secs Computing kpt #: 103 total cpu time spent up to now is 30.0 secs Computing kpt #: 104 total cpu time spent up to now is 30.3 secs Computing kpt #: 105 total cpu time spent up to now is 30.5 secs Computing kpt #: 106 total cpu time spent up to now is 30.8 secs Computing kpt #: 107 total cpu time spent up to now is 31.0 secs Computing kpt #: 108 total cpu time spent up to now is 31.3 secs Computing kpt #: 109 total cpu time spent up to now is 31.6 secs Computing kpt #: 110 total cpu time spent up to now is 31.8 secs Computing kpt #: 111 total cpu time spent up to now is 32.1 secs Computing kpt #: 112 total cpu time spent up to now is 32.3 secs Computing kpt #: 113 total cpu time spent up to now is 32.6 secs Computing kpt #: 114 total cpu time spent up to now is 32.9 secs Computing kpt #: 115 total cpu time spent up to now is 33.1 secs Computing kpt #: 116 total cpu time spent up to now is 33.4 secs Computing kpt #: 117 total cpu time spent up to now is 33.6 secs Computing kpt #: 118 total cpu time spent up to now is 33.9 secs Computing kpt #: 119 total cpu time spent up to now is 34.1 secs Computing kpt #: 120 total cpu time spent up to now is 34.4 secs Computing kpt #: 121 total cpu time spent up to now is 34.7 secs Computing kpt #: 122 total cpu time spent up to now is 34.9 secs Computing kpt #: 123 total cpu time spent up to now is 35.2 secs Computing kpt #: 124 total cpu time spent up to now is 35.5 secs Computing kpt #: 125 total cpu time spent up to now is 35.7 secs Computing kpt #: 126 total cpu time spent up to now is 36.0 secs Computing kpt #: 127 total cpu time spent up to now is 36.3 secs Computing kpt #: 128 total cpu time spent up to now is 36.6 secs Computing kpt #: 129 total cpu time spent up to now is 36.9 secs Computing kpt #: 130 total cpu time spent up to now is 37.2 secs Computing kpt #: 131 total cpu time spent up to now is 37.6 secs Computing kpt #: 132 total cpu time spent up to now is 37.9 secs Computing kpt #: 133 total cpu time spent up to now is 38.2 secs Computing kpt #: 134 total cpu time spent up to now is 38.5 secs Computing kpt #: 135 total cpu time spent up to now is 38.8 secs Computing kpt #: 136 total cpu time spent up to now is 39.0 secs Computing kpt #: 137 total cpu time spent up to now is 39.3 secs Computing kpt #: 138 total cpu time spent up to now is 39.6 secs Computing kpt #: 139 total cpu time spent up to now is 39.9 secs Computing kpt #: 140 total cpu time spent up to now is 40.2 secs Computing kpt #: 141 total cpu time spent up to now is 40.4 secs Computing kpt #: 142 total cpu time spent up to now is 40.7 secs Computing kpt #: 143 total cpu time spent up to now is 40.9 secs Computing kpt #: 144 total cpu time spent up to now is 41.2 secs Computing kpt #: 145 total cpu time spent up to now is 41.4 secs Computing kpt #: 146 total cpu time spent up to now is 41.7 secs Computing kpt #: 147 total cpu time spent up to now is 41.9 secs Computing kpt #: 148 total cpu time spent up to now is 42.2 secs Computing kpt #: 149 total cpu time spent up to now is 42.4 secs Computing kpt #: 150 total cpu time spent up to now is 42.6 secs Computing kpt #: 151 total cpu time spent up to now is 42.9 secs Computing kpt #: 152 total cpu time spent up to now is 43.1 secs Computing kpt #: 153 total cpu time spent up to now is 43.3 secs Computing kpt #: 154 total cpu time spent up to now is 43.5 secs Computing kpt #: 155 total cpu time spent up to now is 43.8 secs Computing kpt #: 156 total cpu time spent up to now is 44.0 secs Computing kpt #: 157 total cpu time spent up to now is 44.2 secs Computing kpt #: 158 total cpu time spent up to now is 44.5 secs Computing kpt #: 159 total cpu time spent up to now is 44.7 secs Computing kpt #: 160 total cpu time spent up to now is 44.9 secs Computing kpt #: 161 total cpu time spent up to now is 45.2 secs Computing kpt #: 162 total cpu time spent up to now is 45.4 secs Computing kpt #: 163 total cpu time spent up to now is 45.7 secs Computing kpt #: 164 total cpu time spent up to now is 45.9 secs Computing kpt #: 165 total cpu time spent up to now is 46.2 secs Computing kpt #: 166 total cpu time spent up to now is 46.4 secs Computing kpt #: 167 total cpu time spent up to now is 46.7 secs Computing kpt #: 168 total cpu time spent up to now is 46.9 secs Computing kpt #: 169 total cpu time spent up to now is 47.2 secs Computing kpt #: 170 total cpu time spent up to now is 47.5 secs Computing kpt #: 171 total cpu time spent up to now is 47.7 secs Computing kpt #: 172 total cpu time spent up to now is 48.0 secs Computing kpt #: 173 total cpu time spent up to now is 48.2 secs Computing kpt #: 174 total cpu time spent up to now is 48.5 secs Computing kpt #: 175 total cpu time spent up to now is 48.7 secs Computing kpt #: 176 total cpu time spent up to now is 49.0 secs Computing kpt #: 177 total cpu time spent up to now is 49.3 secs Computing kpt #: 178 total cpu time spent up to now is 49.5 secs Computing kpt #: 179 total cpu time spent up to now is 49.8 secs Computing kpt #: 180 total cpu time spent up to now is 50.0 secs Computing kpt #: 181 total cpu time spent up to now is 50.3 secs Computing kpt #: 182 total cpu time spent up to now is 50.5 secs Computing kpt #: 183 total cpu time spent up to now is 50.8 secs Computing kpt #: 184 total cpu time spent up to now is 51.1 secs Computing kpt #: 185 total cpu time spent up to now is 51.3 secs Computing kpt #: 186 total cpu time spent up to now is 51.6 secs Computing kpt #: 187 total cpu time spent up to now is 51.8 secs Computing kpt #: 188 total cpu time spent up to now is 52.1 secs Computing kpt #: 189 total cpu time spent up to now is 52.4 secs Computing kpt #: 190 total cpu time spent up to now is 52.6 secs Computing kpt #: 191 total cpu time spent up to now is 52.9 secs Computing kpt #: 192 total cpu time spent up to now is 53.1 secs Computing kpt #: 193 total cpu time spent up to now is 53.4 secs Computing kpt #: 194 total cpu time spent up to now is 53.7 secs Computing kpt #: 195 total cpu time spent up to now is 53.9 secs Computing kpt #: 196 total cpu time spent up to now is 54.2 secs Computing kpt #: 197 total cpu time spent up to now is 54.5 secs Computing kpt #: 198 total cpu time spent up to now is 54.7 secs Computing kpt #: 199 total cpu time spent up to now is 55.0 secs Computing kpt #: 200 total cpu time spent up to now is 55.2 secs Computing kpt #: 201 total cpu time spent up to now is 55.5 secs Computing kpt #: 202 total cpu time spent up to now is 55.8 secs Computing kpt #: 203 total cpu time spent up to now is 56.1 secs Computing kpt #: 204 total cpu time spent up to now is 56.3 secs Computing kpt #: 205 total cpu time spent up to now is 56.6 secs Computing kpt #: 206 total cpu time spent up to now is 56.9 secs Computing kpt #: 207 total cpu time spent up to now is 57.1 secs Computing kpt #: 208 total cpu time spent up to now is 57.4 secs Computing kpt #: 209 total cpu time spent up to now is 57.7 secs Computing kpt #: 210 total cpu time spent up to now is 57.9 secs Computing kpt #: 211 total cpu time spent up to now is 58.2 secs Computing kpt #: 212 total cpu time spent up to now is 58.5 secs Computing kpt #: 213 total cpu time spent up to now is 58.7 secs Computing kpt #: 214 total cpu time spent up to now is 59.0 secs Computing kpt #: 215 total cpu time spent up to now is 59.2 secs Computing kpt #: 216 total cpu time spent up to now is 59.5 secs Computing kpt #: 217 total cpu time spent up to now is 59.7 secs Computing kpt #: 218 total cpu time spent up to now is 59.9 secs Computing kpt #: 219 total cpu time spent up to now is 60.2 secs Computing kpt #: 220 total cpu time spent up to now is 60.4 secs Computing kpt #: 221 total cpu time spent up to now is 60.6 secs Computing kpt #: 222 total cpu time spent up to now is 60.9 secs Computing kpt #: 223 total cpu time spent up to now is 61.1 secs Computing kpt #: 224 total cpu time spent up to now is 61.3 secs Computing kpt #: 225 total cpu time spent up to now is 61.6 secs Computing kpt #: 226 total cpu time spent up to now is 61.8 secs Computing kpt #: 227 total cpu time spent up to now is 62.0 secs Computing kpt #: 228 total cpu time spent up to now is 62.3 secs Computing kpt #: 229 total cpu time spent up to now is 62.5 secs Computing kpt #: 230 total cpu time spent up to now is 62.7 secs Computing kpt #: 231 total cpu time spent up to now is 63.0 secs Computing kpt #: 232 total cpu time spent up to now is 63.2 secs Computing kpt #: 233 total cpu time spent up to now is 63.5 secs Computing kpt #: 234 total cpu time spent up to now is 63.7 secs Computing kpt #: 235 total cpu time spent up to now is 64.0 secs Computing kpt #: 236 total cpu time spent up to now is 64.3 secs Computing kpt #: 237 total cpu time spent up to now is 64.5 secs Computing kpt #: 238 total cpu time spent up to now is 64.8 secs Computing kpt #: 239 total cpu time spent up to now is 65.0 secs Computing kpt #: 240 total cpu time spent up to now is 65.3 secs Computing kpt #: 241 total cpu time spent up to now is 65.6 secs Computing kpt #: 242 total cpu time spent up to now is 65.8 secs Computing kpt #: 243 total cpu time spent up to now is 66.1 secs Computing kpt #: 244 total cpu time spent up to now is 66.4 secs Computing kpt #: 245 total cpu time spent up to now is 66.6 secs Computing kpt #: 246 total cpu time spent up to now is 66.9 secs Computing kpt #: 247 total cpu time spent up to now is 67.1 secs Computing kpt #: 248 total cpu time spent up to now is 67.4 secs Computing kpt #: 249 total cpu time spent up to now is 67.7 secs Computing kpt #: 250 total cpu time spent up to now is 67.9 secs Computing kpt #: 251 total cpu time spent up to now is 68.2 secs Computing kpt #: 252 total cpu time spent up to now is 68.4 secs Computing kpt #: 253 total cpu time spent up to now is 68.7 secs Computing kpt #: 254 total cpu time spent up to now is 68.9 secs Computing kpt #: 255 total cpu time spent up to now is 69.2 secs Computing kpt #: 256 total cpu time spent up to now is 69.5 secs Computing kpt #: 257 total cpu time spent up to now is 69.7 secs Computing kpt #: 258 total cpu time spent up to now is 70.0 secs Computing kpt #: 259 total cpu time spent up to now is 70.2 secs Computing kpt #: 260 total cpu time spent up to now is 70.5 secs Computing kpt #: 261 total cpu time spent up to now is 70.7 secs Computing kpt #: 262 total cpu time spent up to now is 71.0 secs Computing kpt #: 263 total cpu time spent up to now is 71.3 secs Computing kpt #: 264 total cpu time spent up to now is 71.5 secs Computing kpt #: 265 total cpu time spent up to now is 71.8 secs Computing kpt #: 266 total cpu time spent up to now is 72.1 secs Computing kpt #: 267 total cpu time spent up to now is 72.3 secs Computing kpt #: 268 total cpu time spent up to now is 72.6 secs Computing kpt #: 269 total cpu time spent up to now is 72.8 secs Computing kpt #: 270 total cpu time spent up to now is 73.1 secs Computing kpt #: 271 total cpu time spent up to now is 73.4 secs Computing kpt #: 272 total cpu time spent up to now is 73.6 secs Computing kpt #: 273 total cpu time spent up to now is 73.9 secs Computing kpt #: 274 total cpu time spent up to now is 74.1 secs Computing kpt #: 275 total cpu time spent up to now is 74.4 secs Computing kpt #: 276 total cpu time spent up to now is 74.7 secs Computing kpt #: 277 total cpu time spent up to now is 74.9 secs Computing kpt #: 278 total cpu time spent up to now is 75.2 secs Computing kpt #: 279 total cpu time spent up to now is 75.5 secs Computing kpt #: 280 total cpu time spent up to now is 75.7 secs Computing kpt #: 281 total cpu time spent up to now is 76.0 secs Computing kpt #: 282 total cpu time spent up to now is 76.2 secs Computing kpt #: 283 total cpu time spent up to now is 76.5 secs Computing kpt #: 284 total cpu time spent up to now is 76.8 secs Computing kpt #: 285 total cpu time spent up to now is 77.0 secs Computing kpt #: 286 total cpu time spent up to now is 77.3 secs Computing kpt #: 287 total cpu time spent up to now is 77.6 secs Computing kpt #: 288 total cpu time spent up to now is 77.8 secs Computing kpt #: 289 total cpu time spent up to now is 78.1 secs Computing kpt #: 290 total cpu time spent up to now is 78.4 secs Computing kpt #: 291 total cpu time spent up to now is 78.7 secs Computing kpt #: 292 total cpu time spent up to now is 79.0 secs Computing kpt #: 293 total cpu time spent up to now is 79.3 secs Computing kpt #: 294 total cpu time spent up to now is 79.6 secs Computing kpt #: 295 total cpu time spent up to now is 79.9 secs Computing kpt #: 296 total cpu time spent up to now is 80.2 secs Computing kpt #: 297 total cpu time spent up to now is 80.5 secs Computing kpt #: 298 total cpu time spent up to now is 80.8 secs Computing kpt #: 299 total cpu time spent up to now is 81.1 secs Computing kpt #: 300 total cpu time spent up to now is 81.4 secs Computing kpt #: 301 total cpu time spent up to now is 81.6 secs ethr = 4.17E-08, avg # of iterations = 18.7 total cpu time spent up to now is 81.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5808 -12.5808 -11.4340 -11.4340 -11.4340 -11.4340 -10.2240 -10.2240 -9.3961 -9.3961 0.8972 0.8972 0.9909 0.9909 0.9909 0.9909 2.6180 2.6180 2.7618 2.7618 2.7618 2.7618 8.3409 8.3409 9.1507 9.1507 9.1507 9.1507 11.9001 11.9001 k = 0.0111-0.0064 0.0091 ( 3083 PWs) bands (ev): -29.8023 -29.8023 -12.5809 -12.5809 -11.4346 -11.4346 -11.4341 -11.4341 -10.2230 -10.2230 -9.3964 -9.3964 0.8980 0.8980 0.9910 0.9910 0.9923 0.9923 2.6166 2.6166 2.7590 2.7590 2.7619 2.7619 8.3449 8.3449 9.1518 9.1518 9.1523 9.1523 11.8921 11.8921 k = 0.0222-0.0128 0.0181 ( 3079 PWs) bands (ev): -29.8023 -29.8023 -12.5813 -12.5813 -11.4362 -11.4362 -11.4342 -11.4342 -10.2197 -10.2197 -9.3976 -9.3976 0.9003 0.9003 0.9915 0.9915 0.9967 0.9967 2.6123 2.6123 2.7511 2.7511 2.7621 2.7621 8.3567 8.3567 9.1553 9.1553 9.1572 9.1572 11.8689 11.8689 k = 0.0333-0.0192 0.0272 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5820 -12.5820 -11.4388 -11.4388 -11.4344 -11.4344 -10.2144 -10.2144 -9.3995 -9.3995 0.9039 0.9039 0.9924 0.9924 1.0043 1.0043 2.6040 2.6040 2.7392 2.7392 2.7626 2.7626 8.3760 8.3760 9.1610 9.1610 9.1652 9.1652 11.8336 11.8336 k = 0.0444-0.0257 0.0363 ( 3063 PWs) bands (ev): -29.8022 -29.8022 -12.5829 -12.5829 -11.4425 -11.4425 -11.4347 -11.4347 -10.2070 -10.2070 -9.4021 -9.4021 0.9083 0.9083 0.9936 0.9936 1.0154 1.0154 2.5898 2.5898 2.7256 2.7256 2.7632 2.7632 8.4026 8.4026 9.1690 9.1690 9.1762 9.1762 11.7903 11.7903 k = 0.0556-0.0321 0.0454 ( 3063 PWs) bands (ev): -29.8022 -29.8022 -12.5841 -12.5841 -11.4470 -11.4470 -11.4351 -11.4351 -10.1976 -10.1976 -9.4055 -9.4055 0.9133 0.9133 0.9951 0.9951 1.0304 1.0304 2.5676 2.5676 2.7126 2.7126 2.7639 2.7639 8.4360 8.4360 9.1793 9.1793 9.1899 9.1899 11.7427 11.7427 k = 0.0667-0.0385 0.0544 ( 3063 PWs) bands (ev): -29.8021 -29.8021 -12.5855 -12.5855 -11.4525 -11.4525 -11.4356 -11.4356 -10.1862 -10.1862 -9.4096 -9.4096 0.9185 0.9185 0.9970 0.9970 1.0495 1.0495 2.5359 2.5359 2.7023 2.7023 2.7648 2.7648 8.4755 8.4755 9.1919 9.1919 9.2062 9.2062 11.6932 11.6932 k = 0.0778-0.0449 0.0635 ( 3051 PWs) bands (ev): -29.8021 -29.8021 -12.5871 -12.5871 -11.4588 -11.4588 -11.4361 -11.4361 -10.1731 -10.1731 -9.4144 -9.4144 0.9238 0.9238 0.9992 0.9992 1.0728 1.0728 2.4948 2.4948 2.6950 2.6950 2.7657 2.7657 8.5205 8.5205 9.2067 9.2067 9.2247 9.2247 11.6434 11.6434 k = 0.0889-0.0513 0.0726 ( 3055 PWs) bands (ev): -29.8020 -29.8020 -12.5890 -12.5890 -11.4658 -11.4658 -11.4367 -11.4367 -10.1582 -10.1582 -9.4198 -9.4198 0.9292 0.9292 1.0018 1.0018 1.1002 1.1002 2.4453 2.4453 2.6903 2.6903 2.7667 2.7667 8.5703 8.5703 9.2237 9.2237 9.2450 9.2450 11.5942 11.5942 k = 0.1000-0.0577 0.0816 ( 3043 PWs) bands (ev): -29.8019 -29.8019 -12.5911 -12.5911 -11.4734 -11.4734 -11.4374 -11.4374 -10.1418 -10.1418 -9.4259 -9.4259 0.9345 0.9345 1.0047 1.0047 1.1318 1.1318 2.3888 2.3888 2.6874 2.6874 2.7677 2.7677 8.6240 8.6240 9.2430 9.2430 9.2665 9.2665 11.5460 11.5460 k = 0.1111-0.0642 0.0907 ( 3043 PWs) bands (ev): -29.8018 -29.8018 -12.5934 -12.5934 -11.4816 -11.4816 -11.4381 -11.4381 -10.1238 -10.1238 -9.4325 -9.4325 0.9400 0.9400 1.0080 1.0080 1.1673 1.1673 2.3264 2.3264 2.6857 2.6857 2.7688 2.7688 8.6810 8.6810 9.2645 9.2645 9.2889 9.2889 11.4994 11.4994 k = 0.1222-0.0706 0.0998 ( 3035 PWs) bands (ev): -29.8017 -29.8017 -12.5960 -12.5960 -11.4902 -11.4902 -11.4389 -11.4389 -10.1046 -10.1046 -9.4398 -9.4398 0.9456 0.9456 1.0116 1.0116 1.2066 1.2066 2.2591 2.2591 2.6847 2.6847 2.7698 2.7698 8.7402 8.7402 9.2882 9.2882 9.3116 9.3116 11.4545 11.4545 k = 0.1333-0.0770 0.1089 ( 3039 PWs) bands (ev): -29.8016 -29.8016 -12.5987 -12.5987 -11.4993 -11.4993 -11.4398 -11.4398 -10.0841 -10.0841 -9.4475 -9.4475 0.9514 0.9514 1.0156 1.0156 1.2496 1.2496 2.1878 2.1878 2.6842 2.6842 2.7707 2.7707 8.8007 8.8007 9.3140 9.3140 9.3343 9.3343 11.4115 11.4115 k = 0.1444-0.0834 0.1179 ( 3038 PWs) bands (ev): -29.8015 -29.8015 -12.6016 -12.6016 -11.5086 -11.5086 -11.4408 -11.4408 -10.0625 -10.0625 -9.4557 -9.4557 0.9574 0.9574 1.0200 1.0200 1.2960 1.2960 2.1132 2.1132 2.6840 2.6840 2.7715 2.7715 8.8614 8.8614 9.3420 9.3420 9.3569 9.3569 11.3705 11.3705 k = 0.1556-0.0898 0.1270 ( 3042 PWs) bands (ev): -29.8014 -29.8014 -12.6046 -12.6046 -11.5182 -11.5182 -11.4417 -11.4417 -10.0400 -10.0400 -9.4643 -9.4643 0.9637 0.9637 1.0247 1.0247 1.3456 1.3456 2.0360 2.0360 2.6840 2.6840 2.7721 2.7721 8.9209 8.9209 9.3721 9.3721 9.3796 9.3796 11.3317 11.3317 k = 0.1667-0.0962 0.1361 ( 3034 PWs) bands (ev): -29.8013 -29.8013 -12.6078 -12.6078 -11.5280 -11.5280 -11.4428 -11.4428 -10.0166 -10.0166 -9.4733 -9.4733 0.9702 0.9702 1.0298 1.0298 1.3984 1.3984 1.9568 1.9568 2.6839 2.6839 2.7726 2.7726 8.9772 8.9772 9.4033 9.4033 9.4042 9.4042 11.2950 11.2950 k = 0.1778-0.1026 0.1452 ( 3034 PWs) bands (ev): -29.8012 -29.8012 -12.6111 -12.6111 -11.5378 -11.5378 -11.4439 -11.4439 -9.9925 -9.9925 -9.4826 -9.4826 0.9771 0.9771 1.0352 1.0352 1.4541 1.4541 1.8761 1.8761 2.6838 2.6838 2.7728 2.7728 9.0280 9.0280 9.4299 9.4299 9.4384 9.4384 11.2605 11.2605 k = 0.1889-0.1091 0.1542 ( 3026 PWs) bands (ev): -29.8010 -29.8010 -12.6145 -12.6145 -11.5476 -11.5476 -11.4450 -11.4450 -9.9678 -9.9678 -9.4923 -9.4923 0.9843 0.9843 1.0410 1.0410 1.5126 1.5126 1.7944 1.7944 2.6836 2.6836 2.7727 2.7727 9.0702 9.0702 9.4617 9.4617 9.4745 9.4745 11.2282 11.2282 k = 0.2000-0.1155 0.1633 ( 3018 PWs) bands (ev): -29.8009 -29.8009 -12.6181 -12.6181 -11.5574 -11.5574 -11.4461 -11.4461 -9.9427 -9.9427 -9.5021 -9.5021 0.9917 0.9917 1.0471 1.0471 1.5735 1.5735 1.7122 1.7122 2.6831 2.6831 2.7724 2.7724 9.1010 9.1010 9.5016 9.5016 9.5126 9.5126 11.1983 11.1983 k = 0.2111-0.1219 0.1724 ( 3034 PWs) bands (ev): -29.8008 -29.8008 -12.6217 -12.6217 -11.5671 -11.5671 -11.4473 -11.4473 -9.9173 -9.9173 -9.5121 -9.5121 0.9995 0.9995 1.0535 1.0535 1.6300 1.6300 1.6368 1.6368 2.6825 2.6825 2.7718 2.7718 9.1189 9.1189 9.5510 9.5510 9.5525 9.5525 11.1706 11.1706 k = 0.2222-0.1283 0.1814 ( 3042 PWs) bands (ev): -29.8006 -29.8006 -12.6254 -12.6254 -11.5767 -11.5767 -11.4485 -11.4485 -9.8916 -9.8916 -9.5223 -9.5223 1.0075 1.0075 1.0602 1.0602 1.5480 1.5480 1.7022 1.7022 2.6816 2.6816 2.7708 2.7708 9.1242 9.1242 9.5943 9.5943 9.6099 9.6099 11.1453 11.1453 k = 0.2333-0.1347 0.1905 ( 3042 PWs) bands (ev): -29.8005 -29.8005 -12.6291 -12.6291 -11.5861 -11.5861 -11.4497 -11.4497 -9.8658 -9.8658 -9.5325 -9.5325 1.0158 1.0158 1.0673 1.0673 1.4668 1.4668 1.7694 1.7694 2.6803 2.6803 2.7695 2.7695 9.1186 9.1186 9.6377 9.6377 9.6771 9.6771 11.1222 11.1222 k = 0.2444-0.1411 0.1996 ( 3042 PWs) bands (ev): -29.8003 -29.8003 -12.6328 -12.6328 -11.5953 -11.5953 -11.4509 -11.4509 -9.8401 -9.8401 -9.5428 -9.5428 1.0244 1.0244 1.0745 1.0745 1.3865 1.3865 1.8382 1.8382 2.6788 2.6788 2.7678 2.7678 9.1044 9.1044 9.6828 9.6828 9.7510 9.7510 11.1015 11.1015 k = 0.2556-0.1475 0.2087 ( 3042 PWs) bands (ev): -29.8002 -29.8002 -12.6366 -12.6366 -11.6043 -11.6043 -11.4521 -11.4521 -9.8144 -9.8144 -9.5530 -9.5530 1.0331 1.0331 1.0820 1.0820 1.3076 1.3076 1.9084 1.9084 2.6770 2.6770 2.7657 2.7657 9.0835 9.0835 9.7295 9.7295 9.8301 9.8301 11.0829 11.0829 k = 0.2667-0.1540 0.2177 ( 3058 PWs) bands (ev): -29.8001 -29.8001 -12.6403 -12.6403 -11.6130 -11.6130 -11.4533 -11.4533 -9.7890 -9.7890 -9.5632 -9.5632 1.0420 1.0420 1.0897 1.0897 1.2303 1.2303 1.9796 1.9796 2.6748 2.6748 2.7633 2.7633 9.0575 9.0575 9.7776 9.7776 9.9136 9.9136 11.0665 11.0665 k = 0.2778-0.1604 0.2268 ( 3058 PWs) bands (ev): -29.7999 -29.7999 -12.6440 -12.6440 -11.6214 -11.6214 -11.4545 -11.4545 -9.7639 -9.7639 -9.5732 -9.5732 1.0511 1.0511 1.0976 1.0976 1.1549 1.1549 2.0516 2.0516 2.6724 2.6724 2.7606 2.7606 9.0278 9.0278 9.8270 9.8270 10.0005 10.0005 11.0522 11.0522 k = 0.2889-0.1668 0.2359 ( 3058 PWs) bands (ev): -29.7998 -29.7998 -12.6476 -12.6476 -11.6294 -11.6294 -11.4557 -11.4557 -9.7393 -9.7393 -9.5831 -9.5831 1.0603 1.0603 1.0816 1.0816 1.1056 1.1056 2.1241 2.1241 2.6696 2.6696 2.7575 2.7575 8.9955 8.9955 9.8776 9.8776 10.0905 10.0905 11.0399 11.0399 k = 0.3000-0.1732 0.2449 ( 3070 PWs) bands (ev): -29.7997 -29.7997 -12.6512 -12.6512 -11.6372 -11.6372 -11.4569 -11.4569 -9.7152 -9.7152 -9.5927 -9.5927 1.0108 1.0108 1.0695 1.0695 1.1136 1.1136 2.1966 2.1966 2.6665 2.6665 2.7541 2.7541 8.9614 8.9614 9.9292 9.9292 10.1830 10.1830 11.0295 11.0295 k = 0.3111-0.1796 0.2540 ( 3062 PWs) bands (ev): -29.7995 -29.7995 -12.6547 -12.6547 -11.6445 -11.6445 -11.4580 -11.4580 -9.6917 -9.6917 -9.6021 -9.6021 0.9426 0.9426 1.0787 1.0787 1.1218 1.1218 2.2688 2.2688 2.6632 2.6632 2.7505 2.7505 8.9265 8.9265 9.9817 9.9817 10.2777 10.2777 11.0183 11.0183 k = 0.3222-0.1860 0.2631 ( 3058 PWs) bands (ev): -29.7994 -29.7994 -12.6581 -12.6581 -11.6515 -11.6515 -11.4591 -11.4591 -9.6690 -9.6690 -9.6112 -9.6112 0.8772 0.8772 1.0879 1.0879 1.1298 1.1298 2.3405 2.3405 2.6597 2.6597 2.7466 2.7466 8.8912 8.8912 10.0347 10.0347 10.3743 10.3743 10.9360 10.9360 k = 0.3333-0.1925 0.2722 ( 3058 PWs) bands (ev): -29.7993 -29.7993 -12.6614 -12.6614 -11.6581 -11.6581 -11.4602 -11.4602 -9.6471 -9.6471 -9.6200 -9.6200 0.8147 0.8147 1.0970 1.0970 1.1379 1.1379 2.4110 2.4110 2.6560 2.6560 2.7425 2.7425 8.8561 8.8561 10.0882 10.0882 10.4725 10.4725 10.8516 10.8516 k = 0.3444-0.1989 0.2812 ( 3058 PWs) bands (ev): -29.7992 -29.7992 -12.6645 -12.6645 -11.6644 -11.6644 -11.4613 -11.4613 -9.6284 -9.6284 -9.6262 -9.6262 0.7555 0.7555 1.1059 1.1059 1.1458 1.1458 2.4802 2.4802 2.6521 2.6521 2.7383 2.7383 8.8217 8.8217 10.1417 10.1417 10.5719 10.5719 10.7680 10.7680 k = 0.3556-0.2053 0.2903 ( 3062 PWs) bands (ev): -29.7990 -29.7990 -12.6675 -12.6675 -11.6702 -11.6702 -11.4622 -11.4622 -9.6363 -9.6363 -9.6063 -9.6063 0.6997 0.6997 1.1146 1.1146 1.1535 1.1535 2.5474 2.5474 2.6481 2.6481 2.7340 2.7340 8.7883 8.7883 10.1949 10.1949 10.6721 10.6721 10.6862 10.6862 k = 0.3667-0.2117 0.2994 ( 3058 PWs) bands (ev): -29.7989 -29.7989 -12.6703 -12.6703 -11.6756 -11.6756 -11.4632 -11.4632 -9.6439 -9.6439 -9.5874 -9.5874 0.6473 0.6473 1.1230 1.1230 1.1610 1.1610 2.6122 2.6122 2.6441 2.6441 2.7298 2.7298 8.7564 8.7564 10.2475 10.2475 10.6069 10.6069 10.7727 10.7727 k = 0.3778-0.2181 0.3085 ( 3058 PWs) bands (ev): -29.7988 -29.7988 -12.6730 -12.6730 -11.6806 -11.6806 -11.4640 -11.4640 -9.6509 -9.6509 -9.5698 -9.5698 0.5986 0.5986 1.1310 1.1310 1.1682 1.1682 2.6401 2.6401 2.6739 2.6739 2.7258 2.7258 8.7261 8.7261 10.2986 10.2986 10.5312 10.5312 10.8732 10.8732 k = 0.3889-0.2245 0.3175 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6755 -12.6755 -11.6851 -11.6851 -11.4649 -11.4649 -9.6574 -9.6574 -9.5534 -9.5534 0.5537 0.5537 1.1386 1.1386 1.1750 1.1750 2.6362 2.6362 2.7185 2.7185 2.7359 2.7359 8.6978 8.6978 10.3463 10.3463 10.4613 10.4613 10.9728 10.9728 k = 0.4000-0.2309 0.3266 ( 3062 PWs) bands (ev): -29.7987 -29.7987 -12.6777 -12.6777 -11.6893 -11.6893 -11.4656 -11.4656 -9.6634 -9.6634 -9.5383 -9.5383 0.5127 0.5127 1.1458 1.1458 1.1814 1.1814 2.6324 2.6324 2.7163 2.7163 2.7891 2.7891 8.6716 8.6716 10.3680 10.3680 10.4200 10.4200 11.0008 11.0008 k = 0.4111-0.2374 0.3357 ( 3034 PWs) bands (ev): -29.7986 -29.7986 -12.6798 -12.6798 -11.6930 -11.6930 -11.4663 -11.4663 -9.6688 -9.6688 -9.5247 -9.5247 0.4757 0.4757 1.1524 1.1524 1.1873 1.1873 2.6289 2.6289 2.7126 2.7126 2.8398 2.8398 8.6478 8.6478 10.3189 10.3189 10.4521 10.4521 11.0020 11.0020 k = 0.4222-0.2438 0.3447 ( 3034 PWs) bands (ev): -29.7985 -29.7985 -12.6816 -12.6816 -11.6963 -11.6963 -11.4669 -11.4669 -9.6736 -9.6736 -9.5125 -9.5125 0.4429 0.4429 1.1584 1.1584 1.1927 1.1927 2.6256 2.6256 2.7091 2.7091 2.8859 2.8859 8.6264 8.6264 10.2635 10.2635 10.4932 10.4932 11.0035 11.0035 k = 0.4333-0.2502 0.3538 ( 3034 PWs) bands (ev): -29.7984 -29.7984 -12.6832 -12.6832 -11.6991 -11.6991 -11.4674 -11.4674 -9.6779 -9.6779 -9.5018 -9.5018 0.4142 0.4142 1.1637 1.1637 1.1975 1.1975 2.6226 2.6226 2.7059 2.7059 2.9270 2.9270 8.6077 8.6077 10.2130 10.2130 10.5319 10.5319 11.0052 11.0052 k = 0.4444-0.2566 0.3629 ( 3034 PWs) bands (ev): -29.7984 -29.7984 -12.6846 -12.6846 -11.7015 -11.7015 -11.4679 -11.4679 -9.6815 -9.6815 -9.4927 -9.4927 0.3898 0.3898 1.1682 1.1682 1.2016 1.2016 2.6199 2.6199 2.7031 2.7031 2.9625 2.9625 8.5916 8.5916 10.1690 10.1690 10.5665 10.5665 11.0068 11.0068 k = 0.4556-0.2630 0.3720 ( 3030 PWs) bands (ev): -29.7983 -29.7983 -12.6857 -12.6857 -11.7035 -11.7035 -11.4682 -11.4682 -9.6844 -9.6844 -9.4851 -9.4851 0.3698 0.3698 1.1721 1.1721 1.2050 1.2050 2.6177 2.6177 2.7007 2.7007 2.9921 2.9921 8.5784 8.5784 10.1322 10.1322 10.5962 10.5962 11.0084 11.0084 k = 0.4667-0.2694 0.3810 ( 3030 PWs) bands (ev): -29.7983 -29.7983 -12.6866 -12.6866 -11.7051 -11.7051 -11.4685 -11.4685 -9.6868 -9.6868 -9.4792 -9.4792 0.3541 0.3541 1.1751 1.1751 1.2078 1.2078 2.6159 2.6159 2.6988 2.6988 3.0155 3.0155 8.5680 8.5680 10.1031 10.1031 10.6201 10.6201 11.0097 11.0097 k = 0.4778-0.2758 0.3901 ( 3030 PWs) bands (ev): -29.7983 -29.7983 -12.6873 -12.6873 -11.7062 -11.7062 -11.4687 -11.4687 -9.6884 -9.6884 -9.4750 -9.4750 0.3429 0.3429 1.1773 1.1773 1.2097 1.2097 2.6146 2.6146 2.6974 2.6974 3.0325 3.0325 8.5605 8.5605 10.0821 10.0821 10.6376 10.6376 11.0107 11.0107 k = 0.4889-0.2823 0.3992 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6876 -12.6876 -11.7068 -11.7068 -11.4689 -11.4689 -9.6894 -9.6894 -9.4725 -9.4725 0.3362 0.3362 1.1786 1.1786 1.2109 1.2109 2.6139 2.6139 2.6965 2.6965 3.0427 3.0427 8.5561 8.5561 10.0693 10.0693 10.6484 10.6484 11.0113 11.0113 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6878 -12.6878 -11.7070 -11.7070 -11.4689 -11.4689 -9.6898 -9.6898 -9.4716 -9.4716 0.3340 0.3340 1.1790 1.1790 1.2113 1.2113 2.6136 2.6136 2.6962 2.6962 3.0461 3.0461 8.5546 8.5546 10.0651 10.0651 10.6520 10.6520 11.0115 11.0115 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6878 -12.6878 -11.7070 -11.7070 -11.4689 -11.4689 -9.6898 -9.6898 -9.4716 -9.4716 0.3340 0.3340 1.1790 1.1790 1.2113 1.2113 2.6136 2.6136 2.6962 2.6962 3.0461 3.0461 8.5546 8.5546 10.0651 10.0651 10.6520 10.6520 11.0115 11.0115 k = 0.5000-0.2761 0.4171 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6877 -12.6877 -11.7069 -11.7069 -11.4692 -11.4692 -9.6895 -9.6895 -9.4718 -9.4718 0.3348 0.3348 1.1791 1.1791 1.2115 1.2115 2.6127 2.6127 2.6954 2.6954 3.0458 3.0458 8.5568 8.5568 10.0653 10.0653 10.6507 10.6507 11.0073 11.0073 k = 0.5000-0.2636 0.4260 ( 3028 PWs) bands (ev): -29.7983 -29.7983 -12.6876 -12.6876 -11.7065 -11.7065 -11.4699 -11.4699 -9.6887 -9.6887 -9.4724 -9.4724 0.3372 0.3372 1.1789 1.1789 1.2128 1.2128 2.6098 2.6098 2.6929 2.6929 3.0447 3.0447 8.5635 8.5635 10.0659 10.0659 10.6466 10.6466 10.9910 10.9910 k = 0.5000-0.2510 0.4349 ( 3032 PWs) bands (ev): -29.7983 -29.7983 -12.6874 -12.6874 -11.7059 -11.7059 -11.4712 -11.4712 -9.6873 -9.6873 -9.4733 -9.4733 0.3412 0.3412 1.1769 1.1769 1.2164 1.2164 2.6043 2.6043 2.6894 2.6894 3.0429 3.0429 8.5746 8.5746 10.0670 10.0670 10.6399 10.6399 10.9608 10.9608 k = 0.5000-0.2385 0.4437 ( 3034 PWs) bands (ev): -29.7983 -29.7983 -12.6871 -12.6871 -11.7050 -11.7050 -11.4730 -11.4730 -9.6854 -9.6854 -9.4746 -9.4746 0.3467 0.3467 1.1721 1.1721 1.2236 1.2236 2.5953 2.5953 2.6859 2.6859 3.0404 3.0404 8.5901 8.5901 10.0686 10.0686 10.6302 10.6302 10.9217 10.9217 k = 0.5000-0.2259 0.4526 ( 3042 PWs) bands (ev): -29.7983 -29.7983 -12.6868 -12.6868 -11.7039 -11.7039 -11.4752 -11.4752 -9.6830 -9.6830 -9.4763 -9.4763 0.3538 0.3538 1.1643 1.1643 1.2344 1.2344 2.5822 2.5822 2.6833 2.6833 3.0372 3.0372 8.6098 8.6098 10.0706 10.0706 10.6176 10.6176 10.8779 10.8779 k = 0.5000-0.2134 0.4615 ( 3050 PWs) bands (ev): -29.7983 -29.7983 -12.6864 -12.6864 -11.7026 -11.7026 -11.4779 -11.4779 -9.6802 -9.6802 -9.4783 -9.4783 0.3625 0.3625 1.1539 1.1539 1.2487 1.2487 2.5645 2.5645 2.6820 2.6820 3.0334 3.0334 8.6336 8.6336 10.0731 10.0731 10.6019 10.6019 10.8322 10.8322 k = 0.5000-0.2008 0.4704 ( 3042 PWs) bands (ev): -29.7983 -29.7983 -12.6859 -12.6859 -11.7010 -11.7010 -11.4810 -11.4810 -9.6768 -9.6768 -9.4806 -9.4806 0.3726 0.3726 1.1413 1.1413 1.2660 1.2660 2.5422 2.5422 2.6822 2.6822 3.0290 3.0290 8.6614 8.6614 10.0762 10.0762 10.5829 10.5829 10.7859 10.7859 k = 0.5000-0.1883 0.4792 ( 3046 PWs) bands (ev): -29.7983 -29.7983 -12.6854 -12.6854 -11.6992 -11.6992 -11.4844 -11.4844 -9.6730 -9.6730 -9.4833 -9.4833 0.3841 0.3841 1.1267 1.1267 1.2862 1.2862 2.5156 2.5156 2.6838 2.6838 3.0241 3.0241 8.6929 8.6929 10.0799 10.0799 10.5606 10.5606 10.7402 10.7402 k = 0.5000-0.1757 0.4881 ( 3046 PWs) bands (ev): -29.7983 -29.7983 -12.6848 -12.6848 -11.6972 -11.6972 -11.4882 -11.4882 -9.6689 -9.6689 -9.4863 -9.4863 0.3970 0.3970 1.1103 1.1103 1.3092 1.3092 2.4853 2.4853 2.6864 2.6864 3.0187 3.0187 8.7280 8.7280 10.0842 10.0842 10.5348 10.5348 10.6954 10.6954 k = 0.5000-0.1632 0.4970 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6842 -12.6842 -11.6951 -11.6951 -11.4922 -11.4922 -9.6643 -9.6643 -9.4896 -9.4896 0.4112 0.4112 1.0924 1.0924 1.3348 1.3348 2.4515 2.4515 2.6899 2.6899 3.0128 3.0128 8.7664 8.7664 10.0891 10.0891 10.5055 10.5055 10.6520 10.6520 k = 0.5000-0.1506 0.5059 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6836 -12.6836 -11.6928 -11.6928 -11.4964 -11.4964 -9.6595 -9.6595 -9.4932 -9.4932 0.4266 0.4266 1.0731 1.0731 1.3628 1.3628 2.4146 2.4146 2.6941 2.6941 3.0065 3.0065 8.8077 8.8077 10.0948 10.0948 10.4727 10.4727 10.6102 10.6102 k = 0.5000-0.1381 0.5147 ( 3060 PWs) bands (ev): -29.7983 -29.7983 -12.6830 -12.6830 -11.6903 -11.6903 -11.5007 -11.5007 -9.6544 -9.6544 -9.4970 -9.4970 0.4432 0.4432 1.0526 1.0526 1.3933 1.3933 2.3752 2.3752 2.6989 2.6989 3.0000 3.0000 8.8516 8.8516 10.1012 10.1012 10.4368 10.4368 10.5701 10.5701 k = 0.5000-0.1255 0.5236 ( 3064 PWs) bands (ev): -29.7983 -29.7983 -12.6824 -12.6824 -11.6878 -11.6878 -11.5052 -11.5052 -9.6491 -9.6491 -9.5011 -9.5011 0.4607 0.4607 1.0312 1.0312 1.4261 1.4261 2.3334 2.3334 2.7040 2.7040 2.9933 2.9933 8.8977 8.8977 10.1084 10.1084 10.3979 10.3979 10.5318 10.5318 k = 0.5000-0.1130 0.5325 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6818 -12.6818 -11.6852 -11.6852 -11.5096 -11.5096 -9.6437 -9.6437 -9.5053 -9.5053 0.4790 0.4790 1.0090 1.0090 1.4610 1.4610 2.2896 2.2896 2.7093 2.7093 2.9866 2.9866 8.9454 8.9454 10.1164 10.1164 10.3565 10.3565 10.4952 10.4952 k = 0.5000-0.1004 0.5414 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6812 -12.6812 -11.6826 -11.6826 -11.5139 -11.5139 -9.6382 -9.6382 -9.5097 -9.5097 0.4980 0.4980 0.9863 0.9863 1.4981 1.4981 2.2441 2.2441 2.7148 2.7148 2.9799 2.9799 8.9941 8.9941 10.1251 10.1251 10.3134 10.3134 10.4606 10.4606 k = 0.5000-0.0879 0.5502 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6807 -12.6807 -11.6801 -11.6801 -11.5181 -11.5181 -9.6327 -9.6327 -9.5140 -9.5140 0.5174 0.5174 0.9635 0.9635 1.5371 1.5371 2.1972 2.1972 2.7202 2.7202 2.9734 2.9734 9.0431 9.0431 10.1344 10.1344 10.2697 10.2697 10.4277 10.4277 k = 0.5000-0.0753 0.5591 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6802 -12.6802 -11.6777 -11.6777 -11.5220 -11.5220 -9.6274 -9.6274 -9.5184 -9.5184 0.5369 0.5369 0.9410 0.9410 1.5779 1.5779 2.1493 2.1493 2.7254 2.7254 2.9672 2.9672 9.0913 9.0913 10.1432 10.1432 10.2274 10.2274 10.3967 10.3967 k = 0.5000-0.0628 0.5680 ( 3050 PWs) bands (ev): -29.7983 -29.7983 -12.6798 -12.6798 -11.6754 -11.6754 -11.5255 -11.5255 -9.6223 -9.6223 -9.5226 -9.5226 0.5559 0.5559 0.9192 0.9192 1.6204 1.6204 2.1005 2.1005 2.7303 2.7303 2.9615 2.9615 9.1375 9.1375 10.1461 10.1461 10.1933 10.1933 10.3675 10.3675 k = 0.5000-0.0502 0.5769 ( 3050 PWs) bands (ev): -29.7983 -29.7983 -12.6794 -12.6794 -11.6735 -11.6735 -11.5286 -11.5286 -9.6177 -9.6177 -9.5266 -9.5266 0.5740 0.5740 0.8988 0.8988 1.6644 1.6644 2.0512 2.0512 2.7346 2.7346 2.9565 2.9565 9.1800 9.1800 10.1264 10.1264 10.1861 10.1861 10.3401 10.3401 k = 0.5000-0.0377 0.5857 ( 3050 PWs) bands (ev): -29.7983 -29.7983 -12.6791 -12.6791 -11.6718 -11.6718 -11.5311 -11.5311 -9.6137 -9.6137 -9.5300 -9.5300 0.5903 0.5903 0.8807 0.8807 1.7098 1.7098 2.0016 2.0016 2.7382 2.7382 2.9523 2.9523 9.2169 9.2169 10.0955 10.0955 10.1963 10.1963 10.3145 10.3145 k = 0.5000-0.0251 0.5946 ( 3048 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6706 -11.6706 -11.5330 -11.5330 -9.6105 -9.6105 -9.5327 -9.5327 0.6034 0.6034 0.8662 0.8662 1.7562 1.7562 1.9521 1.9521 2.7409 2.7409 2.9492 2.9492 9.2459 9.2459 10.0689 10.0689 10.2110 10.2110 10.2906 10.2906 k = 0.5000-0.0126 0.6035 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6699 -11.6699 -11.5341 -11.5341 -9.6085 -9.6085 -9.5345 -9.5345 0.6122 0.6122 0.8566 0.8566 1.8034 1.8034 1.9030 1.9030 2.7426 2.7426 2.9473 2.9473 9.2645 9.2645 10.0513 10.0513 10.2278 10.2278 10.2686 10.2686 k = 0.5000-0.0000 0.6124 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6696 -11.6696 -11.5345 -11.5345 -9.6078 -9.6078 -9.5351 -9.5351 0.6153 0.6153 0.8533 0.8533 1.8429 1.8429 1.8629 1.8629 2.7432 2.7432 2.9467 2.9467 9.2710 9.2710 10.0452 10.0452 10.2424 10.2424 10.2523 10.2523 k = 0.5000-0.0000 0.6124 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6696 -11.6696 -11.5345 -11.5345 -9.6078 -9.6078 -9.5351 -9.5351 0.6153 0.6153 0.8533 0.8533 1.8429 1.8429 1.8629 1.8629 2.7432 2.7432 2.9467 2.9467 9.2710 9.2710 10.0452 10.0452 10.2424 10.2424 10.2523 10.2523 k = 0.4922 0.0135 0.6124 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6697 -11.6697 -11.5343 -11.5343 -9.6083 -9.6083 -9.5349 -9.5349 0.6144 0.6144 0.8554 0.8554 1.8163 1.8163 1.8895 1.8895 2.7424 2.7424 2.9461 2.9461 9.2675 9.2675 10.0483 10.0483 10.2334 10.2334 10.2643 10.2643 k = 0.4844 0.0271 0.6124 ( 3048 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6700 -11.6700 -11.5336 -11.5336 -9.6096 -9.6096 -9.5341 -9.5341 0.6114 0.6114 0.8620 0.8620 1.7817 1.7817 1.9241 1.9241 2.7399 2.7399 2.9446 2.9446 9.2574 9.2574 10.0577 10.0577 10.2225 10.2225 10.2834 10.2834 k = 0.4766 0.0406 0.6124 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6704 -11.6704 -11.5325 -11.5325 -9.6117 -9.6117 -9.5328 -9.5328 0.6065 0.6065 0.8729 0.8729 1.7465 1.7465 1.9592 1.9592 2.7354 2.7354 2.9426 2.9426 9.2413 9.2413 10.0733 10.0733 10.2130 10.2130 10.3060 10.3060 k = 0.4688 0.0541 0.6124 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6709 -11.6709 -11.5310 -11.5310 -9.6146 -9.6146 -9.5310 -9.5310 0.6001 0.6001 0.8877 0.8877 1.7111 1.7111 1.9945 1.9945 2.7285 2.7285 2.9405 2.9405 9.2204 9.2204 10.0939 10.0939 10.2051 10.2051 10.3313 10.3313 k = 0.4609 0.0677 0.6124 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6716 -11.6716 -11.5293 -11.5293 -9.6179 -9.6179 -9.5289 -9.5289 0.5926 0.5926 0.9060 0.9060 1.6756 1.6756 2.0298 2.0298 2.7191 2.7191 2.9386 2.9386 9.1962 9.1962 10.1180 10.1180 10.1991 10.1991 10.3589 10.3589 k = 0.4531 0.0812 0.6124 ( 3059 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6724 -11.6724 -11.5273 -11.5273 -9.6217 -9.6217 -9.5266 -9.5266 0.5844 0.5844 0.9271 0.9271 1.6400 1.6400 2.0650 2.0650 2.7070 2.7070 2.9372 2.9372 9.1700 9.1700 10.1422 10.1422 10.1969 10.1969 10.3881 10.3881 k = 0.4453 0.0947 0.6124 ( 3063 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6732 -11.6732 -11.5253 -11.5253 -9.6256 -9.6256 -9.5242 -9.5242 0.5761 0.5761 0.9507 0.9507 1.6045 1.6045 2.1001 2.1001 2.6922 2.6922 2.9363 2.9363 9.1431 9.1431 10.1594 10.1594 10.2043 10.2043 10.4185 10.4185 k = 0.4375 0.1083 0.6124 ( 3065 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6740 -11.6740 -11.5232 -11.5232 -9.6295 -9.6295 -9.5218 -9.5218 0.5679 0.5679 0.9761 0.9761 1.5691 1.5691 2.1348 2.1348 2.6751 2.6751 2.9360 2.9360 9.1166 9.1166 10.1640 10.1640 10.2256 10.2256 10.4491 10.4491 k = 0.4297 0.1218 0.6124 ( 3059 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6748 -11.6748 -11.5211 -11.5211 -9.6332 -9.6332 -9.5195 -9.5195 0.5601 0.5601 1.0030 1.0030 1.5341 1.5341 2.1690 2.1690 2.6558 2.6558 2.9361 2.9361 9.0913 9.0913 10.1629 10.1629 10.2527 10.2527 10.4794 10.4794 k = 0.4219 0.1353 0.6124 ( 3055 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6756 -11.6756 -11.5191 -11.5191 -9.6368 -9.6368 -9.5174 -9.5174 0.5531 0.5531 1.0310 1.0310 1.4995 1.4995 2.2025 2.2025 2.6347 2.6347 2.9365 2.9365 9.0682 9.0682 10.1603 10.1603 10.2802 10.2802 10.5083 10.5083 k = 0.4141 0.1488 0.6124 ( 3053 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6763 -11.6763 -11.5174 -11.5174 -9.6399 -9.6399 -9.5155 -9.5155 0.5468 0.5468 1.0593 1.0593 1.4658 1.4658 2.2349 2.2349 2.6126 2.6126 2.9372 2.9372 9.0477 9.0477 10.1576 10.1576 10.3058 10.3058 10.5350 10.5350 k = 0.4062 0.1624 0.6124 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6769 -11.6769 -11.5158 -11.5158 -9.6427 -9.6427 -9.5139 -9.5139 0.5415 0.5415 1.0874 1.0874 1.4336 1.4336 2.2655 2.2655 2.5900 2.5900 2.9379 2.9379 9.0303 9.0303 10.1553 10.1553 10.3282 10.3282 10.5585 10.5585 k = 0.3984 0.1759 0.6124 ( 3057 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6773 -11.6773 -11.5146 -11.5146 -9.6448 -9.6448 -9.5126 -9.5126 0.5373 0.5373 1.1140 1.1140 1.4038 1.4038 2.2934 2.2934 2.5682 2.5682 2.9386 2.9386 9.0165 9.0165 10.1533 10.1533 10.3466 10.3466 10.5780 10.5780 k = 0.3906 0.1894 0.6124 ( 3057 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6777 -11.6777 -11.5137 -11.5137 -9.6465 -9.6465 -9.5116 -9.5116 0.5342 0.5342 1.1374 1.1374 1.3782 1.3782 2.3170 2.3170 2.5489 2.5489 2.9392 2.9392 9.0064 9.0064 10.1519 10.1519 10.3603 10.3603 10.5926 10.5926 k = 0.3828 0.2030 0.6124 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6779 -11.6779 -11.5131 -11.5131 -9.6474 -9.6474 -9.5111 -9.5111 0.5324 0.5324 1.1544 1.1544 1.3600 1.3600 2.3335 2.3335 2.5349 2.5349 2.9395 2.9395 9.0003 9.0003 10.1511 10.1511 10.3686 10.3686 10.6016 10.6016 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.3672 0.2120 0.5996 ( 3052 PWs) bands (ev): -29.7984 -29.7984 -12.6780 -12.6780 -11.6749 -11.6749 -11.5156 -11.5156 -9.6459 -9.6459 -9.5147 -9.5147 0.5551 0.5551 1.1615 1.1615 1.3730 1.3730 2.3051 2.3051 2.5106 2.5106 2.9268 2.9268 9.0347 9.0347 10.1658 10.1658 10.3434 10.3434 10.6039 10.6039 k = 0.3594 0.2075 0.5869 ( 3050 PWs) bands (ev): -29.7984 -29.7984 -12.6770 -12.6770 -11.6719 -11.6719 -11.5179 -11.5179 -9.6447 -9.6447 -9.5184 -9.5184 0.5791 0.5791 1.1633 1.1633 1.3940 1.3940 2.2692 2.2692 2.4900 2.4900 2.9137 2.9137 9.0688 9.0688 10.1819 10.1819 10.3154 10.3154 10.6071 10.6071 k = 0.3516 0.2030 0.5741 ( 3062 PWs) bands (ev): -29.7984 -29.7984 -12.6760 -12.6760 -11.6689 -11.6689 -11.5197 -11.5197 -9.6440 -9.6440 -9.5222 -9.5222 0.6039 0.6039 1.1663 1.1663 1.4162 1.4162 2.2322 2.2322 2.4677 2.4677 2.9007 2.9007 9.1002 9.1002 10.1982 10.1982 10.2882 10.2882 10.6141 10.6141 k = 0.3438 0.1985 0.5613 ( 3054 PWs) bands (ev): -29.7985 -29.7985 -12.6749 -12.6749 -11.6660 -11.6660 -11.5210 -11.5210 -9.6440 -9.6440 -9.5258 -9.5258 0.6292 0.6292 1.1707 1.1707 1.4395 1.4395 2.1941 2.1941 2.4437 2.4437 2.8879 2.8879 9.1286 9.1286 10.2113 10.2113 10.2647 10.2647 10.6247 10.6247 k = 0.3359 0.1940 0.5486 ( 3058 PWs) bands (ev): -29.7985 -29.7985 -12.6738 -12.6738 -11.6631 -11.6631 -11.5217 -11.5217 -9.6447 -9.6447 -9.5295 -9.5295 0.6549 0.6549 1.1766 1.1766 1.4640 1.4640 2.1551 2.1551 2.4177 2.4177 2.8754 2.8754 9.1541 9.1541 10.2091 10.2091 10.2565 10.2565 10.6385 10.6385 k = 0.3281 0.1894 0.5358 ( 3062 PWs) bands (ev): -29.7985 -29.7985 -12.6727 -12.6727 -11.6603 -11.6603 -11.5218 -11.5218 -9.6462 -9.6462 -9.5330 -9.5330 0.6807 0.6807 1.1841 1.1841 1.4896 1.4896 2.1154 2.1154 2.3898 2.3898 2.8634 2.8634 9.1765 9.1765 10.1878 10.1878 10.2663 10.2663 10.6553 10.6553 k = 0.3203 0.1849 0.5231 ( 3060 PWs) bands (ev): -29.7986 -29.7986 -12.6715 -12.6715 -11.6575 -11.6575 -11.5214 -11.5214 -9.6483 -9.6483 -9.5365 -9.5365 0.7065 0.7065 1.1936 1.1936 1.5162 1.5162 2.0751 2.0751 2.3598 2.3598 2.8520 2.8520 9.1962 9.1962 10.1612 10.1612 10.2798 10.2798 10.6748 10.6748 k = 0.3125 0.1804 0.5103 ( 3060 PWs) bands (ev): -29.7986 -29.7986 -12.6702 -12.6702 -11.6549 -11.6549 -11.5203 -11.5203 -9.6513 -9.6513 -9.5399 -9.5399 0.7321 0.7321 1.2051 1.2051 1.5439 1.5439 2.0342 2.0342 2.3278 2.3278 2.8413 2.8413 9.2134 9.2134 10.1332 10.1332 10.2915 10.2915 10.6965 10.6965 k = 0.3047 0.1759 0.4976 ( 3060 PWs) bands (ev): -29.7987 -29.7987 -12.6689 -12.6689 -11.6522 -11.6522 -11.5187 -11.5187 -9.6551 -9.6551 -9.5430 -9.5430 0.7572 0.7572 1.2189 1.2189 1.5726 1.5726 1.9930 1.9930 2.2938 2.2938 2.8314 2.8314 9.2286 9.2286 10.1049 10.1049 10.2995 10.2995 10.7201 10.7201 k = 0.2969 0.1714 0.4848 ( 3054 PWs) bands (ev): -29.7988 -29.7988 -12.6675 -12.6675 -11.6496 -11.6496 -11.5167 -11.5167 -9.6598 -9.6598 -9.5460 -9.5460 0.7815 0.7815 1.2352 1.2352 1.6024 1.6024 1.9516 1.9516 2.2580 2.2580 2.8223 2.8223 9.2421 9.2421 10.0766 10.0766 10.3025 10.3025 10.7452 10.7452 k = 0.2891 0.1669 0.4720 ( 3058 PWs) bands (ev): -29.7988 -29.7988 -12.6659 -12.6659 -11.6470 -11.6470 -11.5141 -11.5141 -9.6654 -9.6654 -9.5487 -9.5487 0.8049 0.8049 1.2541 1.2541 1.6331 1.6331 1.9100 1.9100 2.2202 2.2202 2.8139 2.8139 9.2544 9.2544 10.0484 10.0484 10.2994 10.2994 10.7715 10.7715 k = 0.2812 0.1624 0.4593 ( 3058 PWs) bands (ev): -29.7989 -29.7989 -12.6643 -12.6643 -11.6443 -11.6443 -11.5112 -11.5112 -9.6720 -9.6720 -9.5509 -9.5509 0.8271 0.8271 1.2757 1.2757 1.6647 1.6647 1.8683 1.8683 2.1808 2.1808 2.8063 2.8063 9.2659 9.2659 10.0203 10.0203 10.2896 10.2896 10.7985 10.7985 k = 0.2734 0.1579 0.4465 ( 3052 PWs) bands (ev): -29.7990 -29.7990 -12.6626 -12.6626 -11.6414 -11.6414 -11.5079 -11.5079 -9.6796 -9.6796 -9.5528 -9.5528 0.8479 0.8479 1.3003 1.3003 1.6972 1.6972 1.8268 1.8268 2.1399 2.1399 2.7994 2.7994 9.2770 9.2770 9.9923 9.9923 10.2727 10.2727 10.8260 10.8260 k = 0.2656 0.1534 0.4338 ( 3056 PWs) bands (ev): -29.7991 -29.7991 -12.6607 -12.6607 -11.6385 -11.6385 -11.5043 -11.5043 -9.6884 -9.6884 -9.5541 -9.5541 0.8672 0.8672 1.3277 1.3277 1.7306 1.7306 1.7854 1.7854 2.0975 2.0975 2.7931 2.7931 9.2882 9.2882 9.9644 9.9644 10.2486 10.2486 10.8535 10.8535 k = 0.2578 0.1488 0.4210 ( 3050 PWs) bands (ev): -29.7992 -29.7992 -12.6588 -12.6588 -11.6353 -11.6353 -11.5005 -11.5005 -9.6984 -9.6984 -9.5548 -9.5548 0.8848 0.8848 1.3581 1.3581 1.7441 1.7441 1.7650 1.7650 2.0540 2.0540 2.7875 2.7875 9.2996 9.2996 9.9367 9.9367 10.2177 10.2177 10.8809 10.8809 k = 0.2500 0.1443 0.4082 ( 3054 PWs) bands (ev): -29.7993 -29.7993 -12.6567 -12.6567 -11.6319 -11.6319 -11.4966 -11.4966 -9.7095 -9.7095 -9.5548 -9.5548 0.9008 0.9008 1.3914 1.3914 1.7035 1.7035 1.7998 1.7998 2.0094 2.0094 2.7825 2.7825 9.3115 9.3115 9.9090 9.9090 10.1802 10.1802 10.9079 10.9079 k = 0.2422 0.1398 0.3955 ( 3054 PWs) bands (ev): -29.7994 -29.7994 -12.6545 -12.6545 -11.6283 -11.6283 -11.4925 -11.4925 -9.7217 -9.7217 -9.5541 -9.5541 0.9152 0.9152 1.4274 1.4274 1.6633 1.6633 1.8353 1.8353 1.9640 1.9640 2.7780 2.7780 9.3240 9.3240 9.8814 9.8814 10.1370 10.1370 10.9342 10.9342 k = 0.2344 0.1353 0.3827 ( 3050 PWs) bands (ev): -29.7995 -29.7995 -12.6521 -12.6521 -11.6243 -11.6243 -11.4885 -11.4885 -9.7352 -9.7352 -9.5528 -9.5528 0.9279 0.9279 1.4659 1.4659 1.6236 1.6236 1.8713 1.8713 1.9181 1.9181 2.7739 2.7739 9.3372 9.3372 9.8537 9.8537 10.0886 10.0886 10.9598 10.9598 k = 0.2266 0.1308 0.3700 ( 3056 PWs) bands (ev): -29.7996 -29.7996 -12.6496 -12.6496 -11.6201 -11.6201 -11.4844 -11.4844 -9.7497 -9.7497 -9.5507 -9.5507 0.9392 0.9392 1.5067 1.5067 1.5847 1.5847 1.8705 1.8705 1.9092 1.9092 2.7702 2.7702 9.3509 9.3509 9.8260 9.8260 10.0358 10.0358 10.9847 10.9847 k = 0.2188 0.1263 0.3572 ( 3056 PWs) bands (ev): -29.7997 -29.7997 -12.6470 -12.6470 -11.6154 -11.6154 -11.4804 -11.4804 -9.7653 -9.7653 -9.5479 -9.5479 0.9489 0.9489 1.5416 1.5416 1.5547 1.5547 1.8239 1.8239 1.9461 1.9461 2.7668 2.7668 9.3651 9.3651 9.7982 9.7982 9.9792 9.9792 11.0088 11.0088 k = 0.2109 0.1218 0.3445 ( 3038 PWs) bands (ev): -29.7998 -29.7998 -12.6443 -12.6443 -11.6105 -11.6105 -11.4765 -11.4765 -9.7820 -9.7820 -9.5445 -9.5445 0.9573 0.9573 1.5077 1.5077 1.5961 1.5961 1.7770 1.7770 1.9838 1.9838 2.7638 2.7638 9.3794 9.3794 9.7702 9.7702 9.9195 9.9195 11.0322 11.0322 k = 0.2031 0.1173 0.3317 ( 3038 PWs) bands (ev): -29.7999 -29.7999 -12.6415 -12.6415 -11.6051 -11.6051 -11.4726 -11.4726 -9.7995 -9.7995 -9.5404 -9.5404 0.9644 0.9644 1.4711 1.4711 1.6427 1.6427 1.7303 1.7303 2.0219 2.0219 2.7610 2.7610 9.3934 9.3934 9.7419 9.7419 9.8571 9.8571 11.0551 11.0551 k = 0.1953 0.1128 0.3189 ( 3038 PWs) bands (ev): -29.8001 -29.8001 -12.6385 -12.6385 -11.5994 -11.5994 -11.4690 -11.4690 -9.8179 -9.8179 -9.5357 -9.5357 0.9702 0.9702 1.4353 1.4353 1.6779 1.6779 1.6969 1.6969 2.0602 2.0602 2.7584 2.7584 9.4066 9.4066 9.7130 9.7130 9.7927 9.7927 11.0773 11.0773 k = 0.1875 0.1083 0.3062 ( 3034 PWs) bands (ev): -29.8002 -29.8002 -12.6355 -12.6355 -11.5933 -11.5933 -11.4655 -11.4655 -9.8372 -9.8372 -9.5304 -9.5304 0.9749 0.9749 1.4004 1.4004 1.6354 1.6354 1.7430 1.7430 2.0986 2.0986 2.7560 2.7560 9.4184 9.4184 9.6827 9.6827 9.7275 9.7275 11.0878 11.0878 k = 0.1797 0.1037 0.2934 ( 3044 PWs) bands (ev): -29.8003 -29.8003 -12.6324 -12.6324 -11.5868 -11.5868 -11.4622 -11.4622 -9.8570 -9.8570 -9.5247 -9.5247 0.9785 0.9785 1.3665 1.3665 1.5897 1.5897 1.7940 1.7940 2.1372 2.1372 2.7538 2.7538 9.4281 9.4281 9.6432 9.6432 9.6692 9.6692 11.0468 11.0468 k = 0.1719 0.0992 0.2807 ( 3044 PWs) bands (ev): -29.8004 -29.8004 -12.6292 -12.6292 -11.5800 -11.5800 -11.4591 -11.4591 -9.8775 -9.8775 -9.5184 -9.5184 0.9811 0.9811 1.3337 1.3337 1.5444 1.5444 1.8462 1.8462 2.1756 2.1756 2.7517 2.7517 9.4349 9.4349 9.5802 9.5802 9.6325 9.6325 11.0105 11.0105 k = 0.1641 0.0947 0.2679 ( 3036 PWs) bands (ev): -29.8006 -29.8006 -12.6260 -12.6260 -11.5728 -11.5728 -11.4562 -11.4562 -9.8985 -9.8985 -9.5118 -9.5118 0.9828 0.9828 1.3021 1.3021 1.5000 1.5000 1.8992 1.8992 2.2139 2.2139 2.7498 2.7498 9.4381 9.4381 9.5097 9.5097 9.6018 9.6018 10.9825 10.9825 k = 0.1562 0.0902 0.2552 ( 3036 PWs) bands (ev): -29.8007 -29.8007 -12.6228 -12.6228 -11.5653 -11.5653 -11.4535 -11.4535 -9.9198 -9.9198 -9.5048 -9.5048 0.9836 0.9836 1.2716 1.2716 1.4566 1.4566 1.9527 1.9527 2.2520 2.2520 2.7480 2.7480 9.4326 9.4326 9.4414 9.4414 9.5718 9.5718 10.9640 10.9640 k = 0.1484 0.0857 0.2424 ( 3034 PWs) bands (ev): -29.8008 -29.8008 -12.6195 -12.6195 -11.5574 -11.5574 -11.4510 -11.4510 -9.9415 -9.9415 -9.4975 -9.4975 0.9835 0.9835 1.2425 1.2425 1.4143 1.4143 2.0065 2.0065 2.2896 2.2896 2.7463 2.7463 9.3614 9.3614 9.4332 9.4332 9.5419 9.5419 10.9561 10.9561 k = 0.1406 0.0812 0.2296 ( 3026 PWs) bands (ev): -29.8009 -29.8009 -12.6163 -12.6163 -11.5493 -11.5493 -11.4488 -11.4488 -9.9632 -9.9632 -9.4900 -9.4900 0.9827 0.9827 1.2146 1.2146 1.3733 1.3733 2.0602 2.0602 2.3267 2.3267 2.7448 2.7448 9.2858 9.2858 9.4240 9.4240 9.5120 9.5120 10.9592 10.9592 k = 0.1328 0.0767 0.2169 ( 3028 PWs) bands (ev): -29.8011 -29.8011 -12.6131 -12.6131 -11.5410 -11.5410 -11.4467 -11.4467 -9.9851 -9.9851 -9.4823 -9.4823 0.9811 0.9811 1.1881 1.1881 1.3338 1.3338 2.1135 2.1135 2.3631 2.3631 2.7434 2.7434 9.2094 9.2094 9.4110 9.4110 9.4821 9.4821 10.9734 10.9734 k = 0.1250 0.0722 0.2041 ( 3024 PWs) bands (ev): -29.8012 -29.8012 -12.6099 -12.6099 -11.5324 -11.5324 -11.4449 -11.4449 -10.0068 -10.0068 -9.4746 -9.4746 0.9788 0.9788 1.1631 1.1631 1.2959 1.2959 2.1662 2.1662 2.3987 2.3987 2.7422 2.7422 9.1327 9.1327 9.3947 9.3947 9.4524 9.4524 10.9982 10.9982 k = 0.1172 0.0677 0.1914 ( 3036 PWs) bands (ev): -29.8013 -29.8013 -12.6068 -12.6068 -11.5238 -11.5238 -11.4432 -11.4432 -10.0282 -10.0282 -9.4669 -9.4669 0.9759 0.9759 1.1396 1.1396 1.2597 1.2597 2.2178 2.2178 2.4335 2.4335 2.7412 2.7412 9.0561 9.0561 9.3758 9.3758 9.4229 9.4229 11.0331 11.0331 k = 0.1094 0.0631 0.1786 ( 3030 PWs) bands (ev): -29.8014 -29.8014 -12.6038 -12.6038 -11.5150 -11.5150 -11.4417 -11.4417 -10.0494 -10.0494 -9.4593 -9.4593 0.9723 0.9723 1.1177 1.1177 1.2254 1.2254 2.2680 2.2680 2.4672 2.4672 2.7404 2.7404 8.9802 8.9802 9.3549 9.3549 9.3939 9.3939 11.0770 11.0770 k = 0.1016 0.0586 0.1659 ( 3030 PWs) bands (ev): -29.8015 -29.8015 -12.6009 -12.6009 -11.5063 -11.5063 -11.4404 -11.4404 -10.0699 -10.0699 -9.4518 -9.4518 0.9681 0.9681 1.0974 1.0974 1.1931 1.1931 2.3164 2.3164 2.4999 2.4999 2.7398 2.7398 8.9057 8.9057 9.3330 9.3330 9.3654 9.3654 11.1289 11.1289 k = 0.0938 0.0541 0.1531 ( 3040 PWs) bands (ev): -29.8016 -29.8016 -12.5982 -12.5982 -11.4976 -11.4976 -11.4393 -11.4393 -10.0899 -10.0899 -9.4446 -9.4446 0.9631 0.9631 1.0790 1.0790 1.1630 1.1630 2.3625 2.3625 2.5314 2.5314 2.7396 2.7396 8.8332 8.8332 9.3106 9.3106 9.3379 9.3379 11.1878 11.1878 k = 0.0859 0.0496 0.1403 ( 3032 PWs) bands (ev): -29.8017 -29.8017 -12.5956 -12.5956 -11.4892 -11.4892 -11.4383 -11.4383 -10.1090 -10.1090 -9.4376 -9.4376 0.9576 0.9576 1.0624 1.0624 1.1352 1.1352 2.4058 2.4058 2.5616 2.5616 2.7398 2.7398 8.7634 8.7634 9.2883 9.2883 9.3113 9.3113 11.2525 11.2525 k = 0.0781 0.0451 0.1276 ( 3034 PWs) bands (ev): -29.8018 -29.8018 -12.5932 -12.5932 -11.4809 -11.4809 -11.4374 -11.4374 -10.1271 -10.1271 -9.4310 -9.4310 0.9513 0.9513 1.0478 1.0478 1.1097 1.1097 2.4458 2.4458 2.5905 2.5905 2.7404 2.7404 8.6969 8.6969 9.2668 9.2668 9.2861 9.2861 11.3219 11.3219 k = 0.0703 0.0406 0.1148 ( 3034 PWs) bands (ev): -29.8019 -29.8019 -12.5909 -12.5909 -11.4730 -11.4730 -11.4367 -11.4367 -10.1441 -10.1441 -9.4248 -9.4248 0.9445 0.9445 1.0352 1.0352 1.0867 1.0867 2.4820 2.4820 2.6181 2.6181 2.7416 2.7416 8.6344 8.6344 9.2463 9.2463 9.2624 9.2624 11.3949 11.3949 k = 0.0625 0.0361 0.1021 ( 3042 PWs) bands (ev): -29.8020 -29.8020 -12.5889 -12.5889 -11.4656 -11.4656 -11.4361 -11.4361 -10.1599 -10.1599 -9.4191 -9.4191 0.9372 0.9372 1.0245 1.0245 1.0662 1.0662 2.5138 2.5138 2.6442 2.6442 2.7433 2.7433 8.5765 8.5765 9.2273 9.2273 9.2404 9.2404 11.4703 11.4703 k = 0.0547 0.0316 0.0893 ( 3048 PWs) bands (ev): -29.8021 -29.8021 -12.5870 -12.5870 -11.4588 -11.4588 -11.4356 -11.4356 -10.1742 -10.1742 -9.4139 -9.4139 0.9298 0.9298 1.0156 1.0156 1.0482 1.0482 2.5411 2.5411 2.6687 2.6687 2.7455 2.7455 8.5238 8.5238 9.2100 9.2100 9.2204 9.2204 11.5468 11.5468 k = 0.0469 0.0271 0.0765 ( 3051 PWs) bands (ev): -29.8021 -29.8021 -12.5854 -12.5854 -11.4526 -11.4526 -11.4351 -11.4351 -10.1870 -10.1870 -9.4093 -9.4093 0.9224 0.9224 1.0084 1.0084 1.0327 1.0327 2.5637 2.5637 2.6913 2.6913 2.7482 2.7482 8.4770 8.4770 9.1947 9.1947 9.2025 9.2025 11.6227 11.6227 k = 0.0391 0.0226 0.0638 ( 3051 PWs) bands (ev): -29.8022 -29.8022 -12.5840 -12.5840 -11.4471 -11.4471 -11.4348 -11.4348 -10.1980 -10.1980 -9.4053 -9.4053 0.9155 0.9155 1.0027 1.0027 1.0197 1.0197 2.5818 2.5818 2.7115 2.7115 2.7513 2.7513 8.4364 8.4364 9.1815 9.1815 9.1871 9.1871 11.6959 11.6959 k = 0.0312 0.0180 0.0510 ( 3051 PWs) bands (ev): -29.8022 -29.8022 -12.5829 -12.5829 -11.4425 -11.4425 -11.4345 -11.4345 -10.2072 -10.2072 -9.4020 -9.4020 0.9093 0.9093 0.9983 0.9983 1.0093 1.0093 2.5957 2.5957 2.7289 2.7289 2.7544 2.7544 8.4026 8.4026 9.1705 9.1705 9.1742 9.1742 11.7635 11.7635 k = 0.0234 0.0135 0.0383 ( 3063 PWs) bands (ev): -29.8023 -29.8023 -12.5820 -12.5820 -11.4389 -11.4389 -11.4343 -11.4343 -10.2145 -10.2145 -9.3994 -9.3994 0.9042 0.9042 0.9950 0.9950 1.0012 1.0012 2.6059 2.6059 2.7430 2.7430 2.7573 2.7573 8.3758 8.3758 9.1619 9.1619 9.1640 9.1640 11.8217 11.8217 k = 0.0156 0.0090 0.0255 ( 3079 PWs) bands (ev): -29.8023 -29.8023 -12.5813 -12.5813 -11.4362 -11.4362 -11.4342 -11.4342 -10.2198 -10.2198 -9.3976 -9.3976 0.9003 0.9003 0.9927 0.9927 0.9954 0.9954 2.6127 2.6127 2.7533 2.7533 2.7597 2.7597 8.3565 8.3565 9.1557 9.1557 9.1566 9.1566 11.8658 11.8658 k = 0.0078 0.0045 0.0128 ( 3091 PWs) bands (ev): -29.8023 -29.8023 -12.5809 -12.5809 -11.4346 -11.4346 -11.4341 -11.4341 -10.2230 -10.2230 -9.3964 -9.3964 0.8980 0.8980 0.9913 0.9913 0.9920 0.9920 2.6167 2.6167 2.7597 2.7597 2.7613 2.7613 8.3448 8.3448 9.1519 9.1519 9.1522 9.1522 11.8919 11.8919 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5808 -12.5808 -11.4340 -11.4340 -11.4340 -11.4340 -10.2240 -10.2240 -9.3961 -9.3961 0.8972 0.8972 0.9909 0.9909 0.9909 0.9909 2.6180 2.6180 2.7618 2.7618 2.7618 2.7618 8.3409 8.3409 9.1507 9.1507 9.1507 9.1507 11.9001 11.9001 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5808 -12.5808 -11.4340 -11.4340 -11.4340 -11.4340 -10.2240 -10.2240 -9.3961 -9.3961 0.8972 0.8972 0.9909 0.9909 0.9909 0.9909 2.6180 2.6180 2.7618 2.7618 2.7618 2.7618 8.3409 8.3409 9.1507 9.1507 9.1507 9.1507 11.9001 11.9001 k = 0.0128 0.0074 0.0052 ( 3089 PWs) bands (ev): -29.8023 -29.8023 -12.5810 -12.5810 -11.4346 -11.4346 -11.4341 -11.4341 -10.2230 -10.2230 -9.3964 -9.3964 0.8980 0.8980 0.9915 0.9915 0.9918 0.9918 2.6167 2.6167 2.7600 2.7600 2.7609 2.7609 8.3449 8.3449 9.1521 9.1521 9.1521 9.1521 11.8917 11.8917 k = 0.0256 0.0148 0.0105 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5813 -12.5813 -11.4363 -11.4363 -11.4341 -11.4341 -10.2197 -10.2197 -9.3976 -9.3976 0.9004 0.9004 0.9933 0.9933 0.9948 0.9948 2.6128 2.6128 2.7548 2.7548 2.7580 2.7580 8.3567 8.3567 9.1561 9.1561 9.1563 9.1563 11.8631 11.8631 k = 0.0385 0.0222 0.0157 ( 3071 PWs) bands (ev): -29.8023 -29.8023 -12.5820 -12.5820 -11.4390 -11.4390 -11.4343 -11.4343 -10.2144 -10.2144 -9.3995 -9.3995 0.9044 0.9044 0.9964 0.9964 0.9997 0.9997 2.6062 2.6062 2.7462 2.7462 2.7534 2.7534 8.3762 8.3762 9.1629 9.1629 9.1633 9.1633 11.8098 11.8098 k = 0.0513 0.0296 0.0209 ( 3065 PWs) bands (ev): -29.8022 -29.8022 -12.5829 -12.5829 -11.4427 -11.4427 -11.4344 -11.4344 -10.2071 -10.2071 -9.4021 -9.4021 0.9098 0.9098 1.0007 1.0007 1.0065 1.0065 2.5970 2.5970 2.7344 2.7344 2.7469 2.7469 8.4034 8.4034 9.1722 9.1722 9.1730 9.1730 11.7378 11.7378 k = 0.0641 0.0370 0.0262 ( 3065 PWs) bands (ev): -29.8022 -29.8022 -12.5841 -12.5841 -11.4474 -11.4474 -11.4346 -11.4346 -10.1978 -10.1978 -9.4054 -9.4054 0.9167 0.9167 1.0063 1.0063 1.0154 1.0154 2.5850 2.5850 2.7199 2.7199 2.7386 2.7386 8.4378 8.4378 9.1840 9.1840 9.1852 9.1852 11.6563 11.6563 k = 0.0769 0.0444 0.0314 ( 3065 PWs) bands (ev): -29.8021 -29.8021 -12.5855 -12.5855 -11.4530 -11.4530 -11.4349 -11.4349 -10.1867 -10.1867 -9.4094 -9.4094 0.9249 0.9249 1.0130 1.0130 1.0262 1.0262 2.5700 2.5700 2.7029 2.7029 2.7285 2.7285 8.4793 8.4793 9.1982 9.1982 9.2000 9.2000 11.5710 11.5710 k = 0.0897 0.0518 0.0366 ( 3053 PWs) bands (ev): -29.8021 -29.8021 -12.5871 -12.5871 -11.4593 -11.4593 -11.4352 -11.4352 -10.1740 -10.1740 -9.4139 -9.4139 0.9344 0.9344 1.0209 1.0209 1.0390 1.0390 2.5520 2.5520 2.6840 2.6840 2.7168 2.7168 8.5274 8.5274 9.2147 9.2147 9.2170 9.2170 11.4849 11.4849 k = 0.1026 0.0592 0.0419 ( 3050 PWs) bands (ev): -29.8020 -29.8020 -12.5889 -12.5889 -11.4663 -11.4663 -11.4355 -11.4355 -10.1597 -10.1597 -9.4191 -9.4191 0.9450 0.9450 1.0299 1.0299 1.0538 1.0538 2.5309 2.5309 2.6634 2.6634 2.7035 2.7035 8.5818 8.5818 9.2333 9.2333 9.2363 9.2363 11.3998 11.3998 k = 0.1154 0.0666 0.0471 ( 3056 PWs) bands (ev): -29.8019 -29.8019 -12.5910 -12.5910 -11.4740 -11.4740 -11.4359 -11.4359 -10.1441 -10.1441 -9.4247 -9.4247 0.9567 0.9567 1.0401 1.0401 1.0704 1.0704 2.5066 2.5066 2.6417 2.6417 2.6886 2.6886 8.6419 8.6419 9.2537 9.2537 9.2575 9.2575 11.3168 11.3168 k = 0.1282 0.0740 0.0523 ( 3050 PWs) bands (ev): -29.8018 -29.8018 -12.5933 -12.5933 -11.4821 -11.4821 -11.4363 -11.4363 -10.1273 -10.1273 -9.4308 -9.4308 0.9693 0.9693 1.0514 1.0514 1.0889 1.0889 2.4792 2.4792 2.6191 2.6191 2.6723 2.6723 8.7072 8.7072 9.2758 9.2758 9.2804 9.2804 11.2370 11.2370 k = 0.1410 0.0814 0.0576 ( 3044 PWs) bands (ev): -29.8017 -29.8017 -12.5957 -12.5957 -11.4906 -11.4906 -11.4367 -11.4367 -10.1095 -10.1095 -9.4372 -9.4372 0.9829 0.9829 1.0638 1.0638 1.1090 1.1090 2.4489 2.4489 2.5959 2.5959 2.6546 2.6546 8.7771 8.7771 9.2994 9.2994 9.3049 9.3049 11.1612 11.1612 k = 0.1538 0.0888 0.0628 ( 3047 PWs) bands (ev): -29.8016 -29.8016 -12.5983 -12.5983 -11.4994 -11.4994 -11.4372 -11.4372 -10.0909 -10.0909 -9.4439 -9.4439 0.9974 0.9974 1.0771 1.0771 1.1307 1.1307 2.4160 2.4160 2.5722 2.5722 2.6356 2.6356 8.8510 8.8510 9.3243 9.3243 9.3307 9.3307 11.0904 11.0904 k = 0.1667 0.0962 0.0680 ( 3041 PWs) bands (ev): -29.8015 -29.8015 -12.6011 -12.6011 -11.5084 -11.5084 -11.4377 -11.4377 -10.0718 -10.0718 -9.4507 -9.4507 1.0128 1.0128 1.0915 1.0915 1.1538 1.1538 2.3809 2.3809 2.5481 2.5481 2.6154 2.6154 8.9282 8.9282 9.3501 9.3501 9.3575 9.3575 11.0253 11.0253 k = 0.1795 0.1036 0.0733 ( 3035 PWs) bands (ev): -29.8014 -29.8014 -12.6039 -12.6039 -11.5175 -11.5175 -11.4382 -11.4382 -10.0522 -10.0522 -9.4575 -9.4575 1.0289 1.0289 1.1069 1.1069 1.1781 1.1781 2.3438 2.3438 2.5235 2.5235 2.5942 2.5942 9.0079 9.0079 9.3767 9.3767 9.3850 9.3850 10.9666 10.9666 k = 0.1923 0.1110 0.0785 ( 3035 PWs) bands (ev): -29.8013 -29.8013 -12.6069 -12.6069 -11.5267 -11.5267 -11.4387 -11.4387 -10.0325 -10.0325 -9.4643 -9.4643 1.0458 1.0458 1.1231 1.1231 1.2034 1.2034 2.3054 2.3054 2.4985 2.4985 2.5719 2.5719 9.0892 9.0892 9.4037 9.4037 9.4130 9.4130 10.9151 10.9151 k = 0.2051 0.1184 0.0837 ( 3035 PWs) bands (ev): -29.8012 -29.8012 -12.6100 -12.6100 -11.5358 -11.5358 -11.4393 -11.4393 -10.0128 -10.0128 -9.4710 -9.4710 1.0635 1.0635 1.1402 1.1402 1.2296 1.2296 2.2659 2.2659 2.4731 2.4731 2.5488 2.5488 9.1712 9.1712 9.4310 9.4310 9.4412 9.4412 10.8717 10.8717 k = 0.2179 0.1258 0.0890 ( 3041 PWs) bands (ev): -29.8011 -29.8011 -12.6132 -12.6132 -11.5449 -11.5449 -11.4399 -11.4399 -9.9934 -9.9934 -9.4773 -9.4773 1.0818 1.0818 1.1581 1.1581 1.2564 1.2564 2.2258 2.2258 2.4473 2.4473 2.5248 2.5248 9.2529 9.2529 9.4584 9.4584 9.4694 9.4694 10.8372 10.8372 k = 0.2308 0.1332 0.0942 ( 3047 PWs) bands (ev): -29.8010 -29.8010 -12.6164 -12.6164 -11.5537 -11.5537 -11.4404 -11.4404 -9.9744 -9.9744 -9.4831 -9.4831 1.1008 1.1008 1.1768 1.1768 1.2836 1.2836 2.1854 2.1854 2.4210 2.4210 2.5002 2.5002 9.3330 9.3330 9.4856 9.4856 9.4972 9.4972 10.8124 10.8124 k = 0.2436 0.1406 0.0994 ( 3041 PWs) bands (ev): -29.8008 -29.8008 -12.6196 -12.6196 -11.5624 -11.5624 -11.4410 -11.4410 -9.9562 -9.9562 -9.4884 -9.4884 1.1204 1.1204 1.1962 1.1962 1.3110 1.3110 2.1450 2.1450 2.3945 2.3945 2.4750 2.4750 9.4103 9.4103 9.5128 9.5128 9.5244 9.5244 10.7980 10.7980 k = 0.2564 0.1480 0.1047 ( 3034 PWs) bands (ev): -29.8007 -29.8007 -12.6229 -12.6229 -11.5708 -11.5708 -11.4416 -11.4416 -9.9388 -9.9388 -9.4930 -9.4930 1.1406 1.1406 1.2162 1.2162 1.3384 1.3384 2.1051 2.1051 2.3676 2.3676 2.4493 2.4493 9.4826 9.4826 9.5410 9.5410 9.5507 9.5507 10.7948 10.7948 k = 0.2692 0.1554 0.1099 ( 3040 PWs) bands (ev): -29.8006 -29.8006 -12.6261 -12.6261 -11.5789 -11.5789 -11.4422 -11.4422 -9.9225 -9.9225 -9.4967 -9.4967 1.1612 1.1612 1.2368 1.2368 1.3655 1.3655 2.0658 2.0658 2.3405 2.3405 2.4232 2.4232 9.5414 9.5414 9.5759 9.5759 9.5774 9.5774 10.8032 10.8032 k = 0.2821 0.1628 0.1151 ( 3031 PWs) bands (ev): -29.8005 -29.8005 -12.6293 -12.6293 -11.5867 -11.5867 -11.4428 -11.4428 -9.9074 -9.9074 -9.4994 -9.4994 1.1823 1.1823 1.2578 1.2578 1.3922 1.3922 2.0276 2.0276 2.3132 2.3132 2.3969 2.3969 9.5757 9.5757 9.5999 9.5999 9.6326 9.6326 10.8231 10.8231 k = 0.2949 0.1702 0.1204 ( 3031 PWs) bands (ev): -29.8003 -29.8003 -12.6324 -12.6324 -11.5941 -11.5941 -11.4433 -11.4433 -9.8938 -9.8938 -9.5011 -9.5011 1.2037 1.2037 1.2793 1.2793 1.4181 1.4181 1.9906 1.9906 2.2859 2.2859 2.3703 2.3703 9.6002 9.6002 9.6224 9.6224 9.6916 9.6916 10.8542 10.8542 k = 0.3077 0.1776 0.1256 ( 3025 PWs) bands (ev): -29.8002 -29.8002 -12.6355 -12.6355 -11.6012 -11.6012 -11.4439 -11.4439 -9.8817 -9.8817 -9.5016 -9.5016 1.2254 1.2254 1.3010 1.3010 1.4432 1.4432 1.9551 1.9551 2.2586 2.2586 2.3438 2.3438 9.6215 9.6215 9.6433 9.6433 9.7479 9.7479 10.8955 10.8955 k = 0.3205 0.1850 0.1308 ( 3034 PWs) bands (ev): -29.8001 -29.8001 -12.6385 -12.6385 -11.6078 -11.6078 -11.4444 -11.4444 -9.8713 -9.8713 -9.5011 -9.5011 1.2472 1.2472 1.3230 1.3230 1.4670 1.4670 1.9215 1.9215 2.2314 2.2314 2.3173 2.3173 9.6407 9.6407 9.6626 9.6626 9.8011 9.8011 10.9453 10.9453 k = 0.3333 0.1925 0.1361 ( 3028 PWs) bands (ev): -29.8000 -29.8000 -12.6413 -12.6413 -11.6140 -11.6140 -11.4449 -11.4449 -9.8624 -9.8624 -9.4994 -9.4994 1.2691 1.2691 1.3451 1.3451 1.4895 1.4895 1.8899 1.8899 2.2044 2.2044 2.2910 2.2910 9.6581 9.6581 9.6801 9.6801 9.8518 9.8518 11.0018 11.0018 k = 0.3462 0.1999 0.1413 ( 3034 PWs) bands (ev): -29.7999 -29.7999 -12.6440 -12.6440 -11.6198 -11.6198 -11.4454 -11.4454 -9.8550 -9.8550 -9.4968 -9.4968 1.2909 1.2909 1.3671 1.3671 1.5102 1.5102 1.8608 1.8608 2.1778 2.1778 2.2650 2.2650 9.6737 9.6737 9.6959 9.6959 9.9012 9.9012 11.0624 11.0624 k = 0.3590 0.2073 0.1466 ( 3031 PWs) bands (ev): -29.7998 -29.7998 -12.6466 -12.6466 -11.6252 -11.6252 -11.4459 -11.4459 -9.8491 -9.8491 -9.4934 -9.4934 1.3125 1.3125 1.3890 1.3890 1.5290 1.5290 1.8344 1.8344 2.1516 2.1516 2.2395 2.2395 9.6877 9.6877 9.7099 9.7099 9.9504 9.9504 11.1241 11.1241 k = 0.3718 0.2147 0.1518 ( 3037 PWs) bands (ev): -29.7997 -29.7997 -12.6490 -12.6490 -11.6301 -11.6301 -11.4463 -11.4463 -9.8446 -9.8446 -9.4893 -9.4893 1.3336 1.3336 1.4105 1.4105 1.5455 1.5455 1.8110 1.8110 2.1261 2.1261 2.2146 2.2146 9.7000 9.7000 9.7222 9.7222 10.0004 10.0004 11.1831 11.1831 k = 0.3846 0.2221 0.1570 ( 3031 PWs) bands (ev): -29.7996 -29.7996 -12.6512 -12.6512 -11.6346 -11.6346 -11.4467 -11.4467 -9.8411 -9.8411 -9.4848 -9.4848 1.3542 1.3542 1.4315 1.4315 1.5595 1.5595 1.7909 1.7909 2.1015 2.1015 2.1906 2.1906 9.7107 9.7107 9.7329 9.7329 10.0520 10.0520 11.2339 11.2339 k = 0.3974 0.2295 0.1623 ( 3040 PWs) bands (ev): -29.7996 -29.7996 -12.6532 -12.6532 -11.6386 -11.6386 -11.4471 -11.4471 -9.8386 -9.8386 -9.4800 -9.4800 1.3738 1.3738 1.4518 1.4518 1.5707 1.5707 1.7745 1.7745 2.0780 2.0780 2.1677 2.1677 9.7199 9.7199 9.7421 9.7421 10.1058 10.1058 11.2671 11.2671 k = 0.4103 0.2369 0.1675 ( 3040 PWs) bands (ev): -29.7995 -29.7995 -12.6550 -12.6550 -11.6421 -11.6421 -11.4474 -11.4474 -9.8369 -9.8369 -9.4752 -9.4752 1.3922 1.3922 1.4710 1.4710 1.5790 1.5790 1.7619 1.7619 2.0558 2.0558 2.1462 2.1462 9.7277 9.7277 9.7498 9.7498 10.1622 10.1622 11.2694 11.2694 k = 0.4231 0.2443 0.1727 ( 3040 PWs) bands (ev): -29.7994 -29.7994 -12.6566 -12.6566 -11.6452 -11.6452 -11.4477 -11.4477 -9.8358 -9.8358 -9.4707 -9.4707 1.4091 1.4091 1.4888 1.4888 1.5845 1.5845 1.7530 1.7530 2.0352 2.0352 2.1263 2.1263 9.7342 9.7342 9.7562 9.7562 10.2214 10.2214 11.2344 11.2344 k = 0.4359 0.2517 0.1780 ( 3049 PWs) bands (ev): -29.7994 -29.7994 -12.6580 -12.6580 -11.6478 -11.6478 -11.4480 -11.4480 -9.8352 -9.8352 -9.4665 -9.4665 1.4241 1.4241 1.5050 1.5050 1.5878 1.5878 1.7473 1.7473 2.0167 2.0167 2.1085 2.1085 9.7395 9.7395 9.7614 9.7614 10.2831 10.2831 11.1723 11.1723 k = 0.4487 0.2591 0.1832 ( 3049 PWs) bands (ev): -29.7993 -29.7993 -12.6591 -12.6591 -11.6499 -11.6499 -11.4482 -11.4482 -9.8348 -9.8348 -9.4629 -9.4629 1.4368 1.4368 1.5190 1.5190 1.5895 1.5895 1.7441 1.7441 2.0007 2.0007 2.0930 2.0930 9.7436 9.7436 9.7655 9.7655 10.3465 10.3465 11.0976 11.0976 k = 0.4615 0.2665 0.1884 ( 3037 PWs) bands (ev): -29.7993 -29.7993 -12.6600 -12.6600 -11.6515 -11.6515 -11.4483 -11.4483 -9.8346 -9.8346 -9.4599 -9.4599 1.4469 1.4469 1.5305 1.5305 1.5902 1.5902 1.7425 1.7425 1.9875 1.9875 2.0804 2.0804 9.7468 9.7468 9.7685 9.7685 10.4101 10.4101 11.0207 11.0207 k = 0.4744 0.2739 0.1937 ( 3037 PWs) bands (ev): -29.7993 -29.7993 -12.6607 -12.6607 -11.6527 -11.6527 -11.4484 -11.4484 -9.8346 -9.8346 -9.4577 -9.4577 1.4542 1.4542 1.5391 1.5391 1.5905 1.5905 1.7420 1.7420 1.9777 1.9777 2.0710 2.0710 9.7490 9.7490 9.7707 9.7707 10.4700 10.4700 10.9494 10.9494 k = 0.4872 0.2813 0.1989 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6610 -12.6610 -11.6534 -11.6534 -11.4485 -11.4485 -9.8346 -9.8346 -9.4564 -9.4564 1.4586 1.4586 1.5445 1.5445 1.5907 1.5907 1.7418 1.7418 1.9717 1.9717 2.0653 2.0653 9.7503 9.7503 9.7719 9.7719 10.5176 10.5176 10.8943 10.8943 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4485 -11.4485 -9.8346 -9.8346 -9.4559 -9.4559 1.4600 1.4600 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9696 1.9696 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8721 10.8721 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4485 -11.4485 -9.8346 -9.8346 -9.4559 -9.4559 1.4600 1.4600 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9696 1.9696 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8721 10.8721 k = 0.5045 0.2758 0.2114 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4489 -11.4489 -9.8339 -9.8339 -9.4562 -9.4562 1.4566 1.4566 1.5410 1.5410 1.5847 1.5847 1.7513 1.7513 1.9731 1.9731 2.0661 2.0661 9.7493 9.7493 9.7714 9.7714 10.5365 10.5365 10.8753 10.8753 k = 0.5089 0.2629 0.2187 ( 3046 PWs) bands (ev): -29.7993 -29.7993 -12.6613 -12.6613 -11.6536 -11.6536 -11.4498 -11.4498 -9.8319 -9.8319 -9.4570 -9.4570 1.4456 1.4456 1.5274 1.5274 1.5704 1.5704 1.7755 1.7755 1.9823 1.9823 2.0751 2.0751 9.7427 9.7427 9.7711 9.7711 10.5346 10.5346 10.8843 10.8843 k = 0.5134 0.2500 0.2260 ( 3048 PWs) bands (ev): -29.7992 -29.7992 -12.6614 -12.6614 -11.6536 -11.6536 -11.4514 -11.4514 -9.8287 -9.8287 -9.4582 -9.4582 1.4253 1.4253 1.5092 1.5092 1.5539 1.5539 1.8077 1.8077 1.9942 1.9942 2.0913 2.0913 9.7283 9.7283 9.7747 9.7747 10.5315 10.5315 10.8979 10.8979 k = 0.5179 0.2371 0.2333 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6617 -12.6617 -11.6536 -11.6536 -11.4535 -11.4535 -9.8242 -9.8242 -9.4600 -9.4600 1.3961 1.3961 1.4884 1.4884 1.5394 1.5394 1.8438 1.8438 2.0062 2.0062 2.1152 2.1152 9.7072 9.7072 9.7819 9.7819 10.5272 10.5272 10.9138 10.9138 k = 0.5223 0.2242 0.2406 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6619 -12.6619 -11.6536 -11.6536 -11.4562 -11.4562 -9.8184 -9.8184 -9.4622 -9.4622 1.3600 1.3600 1.4650 1.4650 1.5286 1.5286 1.8817 1.8817 2.0174 2.0174 2.1460 2.1460 9.6814 9.6814 9.7919 9.7919 10.5218 10.5218 10.9296 10.9296 k = 0.5268 0.2114 0.2479 ( 3059 PWs) bands (ev): -29.7992 -29.7992 -12.6623 -12.6623 -11.6536 -11.6536 -11.4594 -11.4594 -9.8116 -9.8116 -9.4648 -9.4648 1.3196 1.3196 1.4397 1.4397 1.5208 1.5208 1.9198 1.9198 2.0286 2.0286 2.1818 2.1818 9.6520 9.6520 9.8044 9.8044 10.5153 10.5153 10.9425 10.9425 k = 0.5312 0.1985 0.2552 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6627 -12.6627 -11.6536 -11.6536 -11.4631 -11.4631 -9.8037 -9.8037 -9.4679 -9.4679 1.2764 1.2764 1.4137 1.4137 1.5147 1.5147 1.9569 1.9569 2.0410 2.0410 2.2211 2.2211 9.6202 9.6202 9.8191 9.8191 10.5078 10.5078 10.9502 10.9502 k = 0.5357 0.1856 0.2624 ( 3048 PWs) bands (ev): -29.7991 -29.7991 -12.6631 -12.6631 -11.6536 -11.6536 -11.4670 -11.4670 -9.7949 -9.7949 -9.4714 -9.4714 1.2315 1.2315 1.3879 1.3879 1.5094 1.5094 1.9905 1.9905 2.0569 2.0569 2.2627 2.2627 9.5867 9.5867 9.8361 9.8361 10.4994 10.4994 10.9512 10.9512 k = 0.5402 0.1727 0.2697 ( 3053 PWs) bands (ev): -29.7991 -29.7991 -12.6636 -12.6636 -11.6537 -11.6537 -11.4713 -11.4713 -9.7853 -9.7853 -9.4752 -9.4752 1.1858 1.1858 1.3629 1.3629 1.5045 1.5045 2.0177 2.0177 2.0792 2.0792 2.3056 2.3056 9.5523 9.5523 9.8551 9.8551 10.4901 10.4901 10.9446 10.9446 k = 0.5446 0.1598 0.2770 ( 3055 PWs) bands (ev): -29.7990 -29.7990 -12.6642 -12.6642 -11.6538 -11.6538 -11.4758 -11.4758 -9.7750 -9.7750 -9.4792 -9.4792 1.1397 1.1397 1.3392 1.3392 1.4996 1.4996 2.0379 2.0379 2.1084 2.1084 2.3495 2.3495 9.5175 9.5175 9.8761 9.8761 10.4800 10.4800 10.9307 10.9307 k = 0.5491 0.1469 0.2843 ( 3053 PWs) bands (ev): -29.7990 -29.7990 -12.6649 -12.6649 -11.6541 -11.6541 -11.4803 -11.4803 -9.7641 -9.7641 -9.4836 -9.4836 1.0936 1.0936 1.3168 1.3168 1.4945 1.4945 2.0537 2.0537 2.1416 2.1416 2.3937 2.3937 9.4827 9.4827 9.8989 9.8989 10.4691 10.4691 10.9103 10.9103 k = 0.5536 0.1340 0.2916 ( 3053 PWs) bands (ev): -29.7990 -29.7990 -12.6655 -12.6655 -11.6544 -11.6544 -11.4849 -11.4849 -9.7528 -9.7528 -9.4881 -9.4881 1.0478 1.0478 1.2959 1.2959 1.4892 1.4892 2.0678 2.0678 2.1760 2.1760 2.4381 2.4381 9.4482 9.4482 9.9235 9.9235 10.4575 10.4575 10.8845 10.8845 k = 0.5580 0.1211 0.2989 ( 3053 PWs) bands (ev): -29.7989 -29.7989 -12.6663 -12.6663 -11.6548 -11.6548 -11.4895 -11.4895 -9.7412 -9.7412 -9.4927 -9.4927 1.0027 1.0027 1.2767 1.2767 1.4835 1.4835 2.0815 2.0815 2.2101 2.2101 2.4823 2.4823 9.4141 9.4141 9.9495 9.9495 10.4452 10.4452 10.8547 10.8547 k = 0.5625 0.1083 0.3062 ( 3060 PWs) bands (ev): -29.7989 -29.7989 -12.6671 -12.6671 -11.6554 -11.6554 -11.4939 -11.4939 -9.7295 -9.7295 -9.4973 -9.4973 0.9585 0.9585 1.2590 1.2590 1.4775 1.4775 2.0955 2.0955 2.2431 2.2431 2.5260 2.5260 9.3807 9.3807 9.9770 9.9770 10.4320 10.4320 10.8223 10.8223 k = 0.5670 0.0954 0.3135 ( 3051 PWs) bands (ev): -29.7988 -29.7988 -12.6679 -12.6679 -11.6562 -11.6562 -11.4981 -11.4981 -9.7179 -9.7179 -9.5019 -9.5019 0.9154 0.9154 1.2430 1.2430 1.4711 1.4711 2.1098 2.1098 2.2747 2.2747 2.5691 2.5691 9.3481 9.3481 10.0057 10.0057 10.4178 10.4178 10.7888 10.7888 k = 0.5714 0.0825 0.3208 ( 3052 PWs) bands (ev): -29.7988 -29.7988 -12.6688 -12.6688 -11.6571 -11.6571 -11.5019 -11.5019 -9.7065 -9.7065 -9.5063 -9.5063 0.8737 0.8737 1.2287 1.2287 1.4643 1.4643 2.1247 2.1247 2.3047 2.3047 2.6111 2.6111 9.3162 9.3162 10.0354 10.0354 10.4024 10.4024 10.7554 10.7554 k = 0.5759 0.0696 0.3281 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6697 -12.6697 -11.6581 -11.6581 -11.5054 -11.5054 -9.6956 -9.6956 -9.5104 -9.5104 0.8334 0.8334 1.2159 1.2159 1.4570 1.4570 2.1401 2.1401 2.3328 2.3328 2.6519 2.6519 9.2852 9.2852 10.0658 10.0658 10.3854 10.3854 10.7236 10.7236 k = 0.5804 0.0567 0.3353 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6706 -12.6706 -11.6594 -11.6594 -11.5085 -11.5085 -9.6854 -9.6854 -9.5140 -9.5140 0.7948 0.7948 1.2047 1.2047 1.4493 1.4493 2.1562 2.1562 2.3592 2.3592 2.6912 2.6912 9.2549 9.2549 10.0967 10.0967 10.3665 10.3665 10.6945 10.6945 k = 0.5848 0.0438 0.3426 ( 3062 PWs) bands (ev): -29.7986 -29.7986 -12.6715 -12.6715 -11.6609 -11.6609 -11.5111 -11.5111 -9.6760 -9.6760 -9.5171 -9.5171 0.7581 0.7581 1.1950 1.1950 1.4413 1.4413 2.1728 2.1728 2.3836 2.3836 2.7287 2.7287 9.2256 9.2256 10.1277 10.1277 10.3457 10.3457 10.6692 10.6692 k = 0.5893 0.0309 0.3499 ( 3057 PWs) bands (ev): -29.7986 -29.7986 -12.6725 -12.6725 -11.6625 -11.6625 -11.5133 -11.5133 -9.6677 -9.6677 -9.5194 -9.5194 0.7233 0.7233 1.1867 1.1867 1.4328 1.4328 2.1899 2.1899 2.4062 2.4062 2.7641 2.7641 9.1970 9.1970 10.1584 10.1584 10.3233 10.3233 10.6482 10.6482 k = 0.5938 0.0180 0.3572 ( 3057 PWs) bands (ev): -29.7985 -29.7985 -12.6734 -12.6734 -11.6643 -11.6643 -11.5149 -11.5149 -9.6607 -9.6607 -9.5209 -9.5209 0.6907 0.6907 1.1798 1.1798 1.4240 1.4240 2.2075 2.2075 2.4270 2.4270 2.7971 2.7971 9.1693 9.1693 10.1878 10.1878 10.3003 10.3003 10.6317 10.6317 k = 0.5982 0.0052 0.3645 ( 3055 PWs) bands (ev): -29.7985 -29.7985 -12.6743 -12.6743 -11.6662 -11.6662 -11.5160 -11.5160 -9.6551 -9.6551 -9.5215 -9.5215 0.6603 0.6603 1.1742 1.1742 1.4148 1.4148 2.2256 2.2256 2.4460 2.4460 2.8274 2.8274 9.1424 9.1424 10.2137 10.2137 10.2793 10.2793 10.6195 10.6195 k = 0.6027-0.0077 0.3718 ( 3059 PWs) bands (ev): -29.7985 -29.7985 -12.6752 -12.6752 -11.6682 -11.6682 -11.5166 -11.5166 -9.6510 -9.6510 -9.5211 -9.5211 0.6323 0.6323 1.1697 1.1697 1.4052 1.4052 2.2440 2.2440 2.4634 2.4634 2.8548 2.8548 9.1163 9.1163 10.2249 10.2249 10.2721 10.2721 10.6112 10.6112 k = 0.6071-0.0206 0.3791 ( 3063 PWs) bands (ev): -29.7984 -29.7984 -12.6761 -12.6761 -11.6702 -11.6702 -11.5167 -11.5167 -9.6482 -9.6482 -9.5198 -9.5198 0.6068 0.6068 1.1663 1.1663 1.3953 1.3953 2.2628 2.2628 2.4793 2.4793 2.8791 2.8791 9.0910 9.0910 10.2123 10.2123 10.2884 10.2884 10.6060 10.6060 k = 0.6116-0.0335 0.3864 ( 3058 PWs) bands (ev): -29.7984 -29.7984 -12.6769 -12.6769 -11.6722 -11.6722 -11.5163 -11.5163 -9.6468 -9.6468 -9.5179 -9.5179 0.5839 0.5839 1.1638 1.1638 1.3852 1.3852 2.2818 2.2818 2.4937 2.4937 2.8999 2.8999 9.0665 9.0665 10.1935 10.1935 10.3112 10.3112 10.6034 10.6034 k = 0.6161-0.0464 0.3937 ( 3056 PWs) bands (ev): -29.7984 -29.7984 -12.6776 -12.6776 -11.6742 -11.6742 -11.5156 -11.5156 -9.6464 -9.6464 -9.5156 -9.5156 0.5637 0.5637 1.1621 1.1621 1.3748 1.3748 2.3010 2.3010 2.5068 2.5068 2.9170 2.9170 9.0429 9.0429 10.1758 10.1758 10.3336 10.3336 10.6027 10.6027 k = 0.6205-0.0593 0.4010 ( 3058 PWs) bands (ev): -29.7984 -29.7984 -12.6783 -12.6783 -11.6762 -11.6762 -11.5144 -11.5144 -9.6468 -9.6468 -9.5132 -9.5132 0.5463 0.5463 1.1612 1.1612 1.3641 1.3641 2.3203 2.3203 2.5187 2.5187 2.9303 2.9303 9.0201 9.0201 10.1612 10.1612 10.3539 10.3539 10.6033 10.6033 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.6172-0.0677 0.4210 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6779 -11.6779 -11.5131 -11.5131 -9.6474 -9.6474 -9.5111 -9.5111 0.5324 0.5324 1.1544 1.1544 1.3600 1.3600 2.3335 2.3335 2.5349 2.5349 2.9395 2.9395 9.0003 9.0003 10.1511 10.1511 10.3686 10.3686 10.6016 10.6016 k = 0.6094-0.0631 0.4338 ( 3057 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6777 -11.6777 -11.5137 -11.5137 -9.6465 -9.6465 -9.5116 -9.5116 0.5342 0.5342 1.1374 1.1374 1.3782 1.3782 2.3170 2.3170 2.5489 2.5489 2.9392 2.9392 9.0064 9.0064 10.1519 10.1519 10.3603 10.3603 10.5926 10.5926 k = 0.6016-0.0586 0.4465 ( 3057 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6773 -11.6773 -11.5146 -11.5146 -9.6448 -9.6448 -9.5126 -9.5126 0.5373 0.5373 1.1140 1.1140 1.4038 1.4038 2.2934 2.2934 2.5682 2.5682 2.9386 2.9386 9.0165 9.0165 10.1533 10.1533 10.3466 10.3466 10.5780 10.5780 k = 0.5938-0.0541 0.4593 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6769 -11.6769 -11.5158 -11.5158 -9.6427 -9.6427 -9.5139 -9.5139 0.5415 0.5415 1.0874 1.0874 1.4336 1.4336 2.2655 2.2655 2.5900 2.5900 2.9379 2.9379 9.0303 9.0303 10.1553 10.1553 10.3282 10.3282 10.5585 10.5585 k = 0.5859-0.0496 0.4720 ( 3053 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6763 -11.6763 -11.5174 -11.5174 -9.6399 -9.6399 -9.5155 -9.5155 0.5468 0.5468 1.0593 1.0593 1.4658 1.4658 2.2349 2.2349 2.6126 2.6126 2.9372 2.9372 9.0477 9.0477 10.1576 10.1576 10.3058 10.3058 10.5349 10.5349 k = 0.5781-0.0451 0.4848 ( 3055 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6756 -11.6756 -11.5191 -11.5191 -9.6368 -9.6368 -9.5174 -9.5174 0.5531 0.5531 1.0310 1.0310 1.4995 1.4995 2.2025 2.2025 2.6347 2.6347 2.9365 2.9365 9.0682 9.0682 10.1603 10.1603 10.2802 10.2802 10.5083 10.5083 k = 0.5703-0.0406 0.4976 ( 3059 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6748 -11.6748 -11.5211 -11.5211 -9.6332 -9.6332 -9.5195 -9.5195 0.5601 0.5601 1.0030 1.0030 1.5341 1.5341 2.1690 2.1690 2.6558 2.6558 2.9361 2.9361 9.0913 9.0913 10.1629 10.1629 10.2527 10.2527 10.4794 10.4794 k = 0.5625-0.0361 0.5103 ( 3065 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6740 -11.6740 -11.5232 -11.5232 -9.6295 -9.6295 -9.5218 -9.5218 0.5679 0.5679 0.9761 0.9761 1.5691 1.5691 2.1348 2.1348 2.6751 2.6751 2.9360 2.9360 9.1165 9.1165 10.1640 10.1640 10.2256 10.2256 10.4491 10.4491 k = 0.5547-0.0316 0.5231 ( 3063 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6732 -11.6732 -11.5253 -11.5253 -9.6256 -9.6256 -9.5242 -9.5242 0.5761 0.5761 0.9507 0.9507 1.6045 1.6045 2.1001 2.1001 2.6922 2.6922 2.9363 2.9363 9.1431 9.1431 10.1594 10.1594 10.2043 10.2043 10.4185 10.4185 k = 0.5469-0.0271 0.5358 ( 3059 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6724 -11.6724 -11.5273 -11.5273 -9.6217 -9.6217 -9.5266 -9.5266 0.5844 0.5844 0.9271 0.9271 1.6400 1.6400 2.0650 2.0650 2.7070 2.7070 2.9372 2.9372 9.1700 9.1700 10.1422 10.1422 10.1969 10.1969 10.3881 10.3881 k = 0.5391-0.0226 0.5486 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6716 -11.6716 -11.5293 -11.5293 -9.6179 -9.6179 -9.5289 -9.5289 0.5926 0.5926 0.9060 0.9060 1.6756 1.6756 2.0298 2.0298 2.7191 2.7191 2.9386 2.9386 9.1962 9.1962 10.1180 10.1180 10.1991 10.1991 10.3589 10.3589 k = 0.5312-0.0180 0.5613 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6709 -11.6709 -11.5310 -11.5310 -9.6146 -9.6146 -9.5310 -9.5310 0.6001 0.6001 0.8877 0.8877 1.7111 1.7111 1.9945 1.9945 2.7285 2.7285 2.9405 2.9405 9.2204 9.2204 10.0939 10.0939 10.2051 10.2051 10.3313 10.3313 k = 0.5234-0.0135 0.5741 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6704 -11.6704 -11.5325 -11.5325 -9.6117 -9.6117 -9.5328 -9.5328 0.6065 0.6065 0.8729 0.8729 1.7465 1.7465 1.9592 1.9592 2.7354 2.7354 2.9426 2.9426 9.2413 9.2413 10.0733 10.0733 10.2130 10.2130 10.3060 10.3060 k = 0.5156-0.0090 0.5869 ( 3048 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6700 -11.6700 -11.5336 -11.5336 -9.6096 -9.6096 -9.5341 -9.5341 0.6114 0.6114 0.8620 0.8620 1.7817 1.7817 1.9241 1.9241 2.7399 2.7399 2.9446 2.9446 9.2574 9.2574 10.0577 10.0577 10.2225 10.2225 10.2834 10.2834 k = 0.5078-0.0045 0.5996 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6697 -11.6697 -11.5343 -11.5343 -9.6083 -9.6083 -9.5349 -9.5349 0.6144 0.6144 0.8554 0.8554 1.8163 1.8163 1.8895 1.8895 2.7424 2.7424 2.9461 2.9461 9.2675 9.2675 10.0483 10.0483 10.2334 10.2334 10.2643 10.2643 k = 0.5000-0.0000 0.6124 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6696 -11.6696 -11.5345 -11.5345 -9.6078 -9.6078 -9.5351 -9.5351 0.6153 0.6153 0.8533 0.8533 1.8429 1.8429 1.8629 1.8629 2.7432 2.7432 2.9467 2.9467 9.2710 9.2710 10.0452 10.0452 10.2424 10.2424 10.2523 10.2523 k = 0.5000-0.0000 0.6124 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6788 -12.6788 -11.6696 -11.6696 -11.5345 -11.5345 -9.6078 -9.6078 -9.5351 -9.5351 0.6153 0.6153 0.8533 0.8533 1.8429 1.8429 1.8629 1.8629 2.7432 2.7432 2.9467 2.9467 9.2710 9.2710 10.0452 10.0452 10.2424 10.2424 10.2523 10.2523 k = 0.5000 0.0090 0.5996 ( 3052 PWs) bands (ev): -29.7983 -29.7983 -12.6787 -12.6787 -11.6695 -11.6695 -11.5344 -11.5344 -9.6080 -9.6080 -9.5353 -9.5353 0.6167 0.6167 0.8540 0.8540 1.8426 1.8426 1.8626 1.8626 2.7424 2.7424 2.9447 2.9447 9.2708 9.2708 10.0447 10.0447 10.2443 10.2443 10.2546 10.2546 k = 0.5000 0.0180 0.5869 ( 3042 PWs) bands (ev): -29.7983 -29.7983 -12.6785 -12.6785 -11.6692 -11.6692 -11.5342 -11.5342 -9.6084 -9.6084 -9.5357 -9.5357 0.6210 0.6210 0.8561 0.8561 1.8415 1.8415 1.8618 1.8618 2.7400 2.7400 2.9388 2.9388 9.2704 9.2704 10.0434 10.0434 10.2496 10.2496 10.2618 10.2618 k = 0.5000 0.0271 0.5741 ( 3054 PWs) bands (ev): -29.7983 -29.7983 -12.6783 -12.6783 -11.6688 -11.6688 -11.5337 -11.5337 -9.6092 -9.6092 -9.5364 -9.5364 0.6281 0.6281 0.8596 0.8596 1.8390 1.8390 1.8613 1.8613 2.7360 2.7360 2.9289 2.9289 9.2698 9.2698 10.0415 10.0415 10.2574 10.2574 10.2742 10.2742 k = 0.5000 0.0361 0.5613 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6779 -12.6779 -11.6682 -11.6682 -11.5331 -11.5331 -9.6106 -9.6106 -9.5372 -9.5372 0.6380 0.6380 0.8645 0.8645 1.8345 1.8345 1.8615 1.8615 2.7304 2.7304 2.9153 2.9153 9.2693 9.2693 10.0390 10.0390 10.2671 10.2671 10.2918 10.2918 k = 0.5000 0.0451 0.5486 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6775 -12.6775 -11.6674 -11.6674 -11.5322 -11.5322 -9.6127 -9.6127 -9.5378 -9.5378 0.6506 0.6506 0.8709 0.8709 1.8280 1.8280 1.8627 1.8627 2.7232 2.7232 2.8979 2.8979 9.2691 9.2691 10.0361 10.0361 10.2783 10.2783 10.3142 10.3142 k = 0.5000 0.0541 0.5358 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6769 -12.6769 -11.6665 -11.6665 -11.5311 -11.5311 -9.6157 -9.6157 -9.5381 -9.5381 0.6660 0.6660 0.8787 0.8787 1.8195 1.8195 1.8649 1.8649 2.7142 2.7142 2.8769 2.8769 9.2695 9.2695 10.0329 10.0329 10.2905 10.2905 10.3410 10.3410 k = 0.5000 0.0631 0.5231 ( 3062 PWs) bands (ev): -29.7984 -29.7984 -12.6763 -12.6763 -11.6655 -11.6655 -11.5298 -11.5298 -9.6198 -9.6198 -9.5378 -9.5378 0.6841 0.6841 0.8879 0.8879 1.8093 1.8093 1.8678 1.8678 2.7035 2.7035 2.8525 2.8525 9.2709 9.2709 10.0295 10.0295 10.3033 10.3033 10.3716 10.3716 k = 0.5000 0.0722 0.5103 ( 3060 PWs) bands (ev): -29.7984 -29.7984 -12.6756 -12.6756 -11.6645 -11.6645 -11.5282 -11.5282 -9.6250 -9.6250 -9.5369 -9.5369 0.7047 0.7047 0.8987 0.8987 1.7977 1.7977 1.8713 1.8713 2.6910 2.6910 2.8247 2.8247 9.2734 9.2734 10.0257 10.0257 10.3165 10.3165 10.4056 10.4056 k = 0.5000 0.0812 0.4976 ( 3062 PWs) bands (ev): -29.7984 -29.7984 -12.6748 -12.6748 -11.6633 -11.6633 -11.5263 -11.5263 -9.6314 -9.6314 -9.5353 -9.5353 0.7279 0.7279 0.9108 0.9108 1.7849 1.7849 1.8753 1.8753 2.6767 2.6767 2.7938 2.7938 9.2775 9.2775 10.0216 10.0216 10.3296 10.3296 10.4424 10.4424 k = 0.5000 0.0902 0.4848 ( 3060 PWs) bands (ev): -29.7985 -29.7985 -12.6740 -12.6740 -11.6622 -11.6622 -11.5241 -11.5241 -9.6391 -9.6391 -9.5329 -9.5329 0.7536 0.7536 0.9245 0.9245 1.7710 1.7710 1.8797 1.8797 2.6605 2.6605 2.7600 2.7600 9.2833 9.2833 10.0168 10.0168 10.3424 10.3424 10.4815 10.4815 k = 0.5000 0.0992 0.4720 ( 3060 PWs) bands (ev): -29.7985 -29.7985 -12.6732 -12.6732 -11.6611 -11.6611 -11.5216 -11.5216 -9.6477 -9.6477 -9.5300 -9.5300 0.7816 0.7816 0.9397 0.9397 1.7564 1.7564 1.8844 1.8844 2.6424 2.6424 2.7235 2.7235 9.2911 9.2911 10.0112 10.0112 10.3550 10.3550 10.5224 10.5224 k = 0.5000 0.1083 0.4593 ( 3056 PWs) bands (ev): -29.7986 -29.7986 -12.6723 -12.6723 -11.6600 -11.6600 -11.5188 -11.5188 -9.6574 -9.6574 -9.5264 -9.5264 0.8119 0.8119 0.9563 0.9563 1.7411 1.7411 1.8894 1.8894 2.6223 2.6223 2.6845 2.6845 9.3009 9.3009 10.0045 10.0045 10.3671 10.3671 10.5646 10.5646 k = 0.5000 0.1173 0.4465 ( 3058 PWs) bands (ev): -29.7986 -29.7986 -12.6715 -12.6715 -11.6589 -11.6589 -11.5156 -11.5156 -9.6678 -9.6678 -9.5224 -9.5224 0.8443 0.8443 0.9746 0.9746 1.7254 1.7254 1.8945 1.8945 2.6002 2.6002 2.6434 2.6434 9.3131 9.3131 9.9965 9.9965 10.3790 10.3790 10.6076 10.6076 k = 0.5000 0.1263 0.4338 ( 3056 PWs) bands (ev): -29.7987 -29.7987 -12.6706 -12.6706 -11.6579 -11.6579 -11.5121 -11.5121 -9.6789 -9.6789 -9.5181 -9.5181 0.8788 0.8788 0.9943 0.9943 1.7094 1.7094 1.8997 1.8997 2.5756 2.5756 2.6008 2.6008 9.3275 9.3275 9.9870 9.9870 10.3905 10.3905 10.6508 10.6508 k = 0.5000 0.1353 0.4210 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6697 -12.6697 -11.6571 -11.6571 -11.5083 -11.5083 -9.6905 -9.6905 -9.5134 -9.5134 0.9152 0.9152 1.0156 1.0156 1.6932 1.6932 1.9049 1.9049 2.5464 2.5464 2.5591 2.5591 9.3444 9.3444 9.9759 9.9759 10.4020 10.4020 10.6938 10.6938 k = 0.5000 0.1443 0.4082 ( 3068 PWs) bands (ev): -29.7988 -29.7988 -12.6688 -12.6688 -11.6563 -11.6563 -11.5042 -11.5042 -9.7024 -9.7024 -9.5086 -9.5086 0.9533 0.9533 1.0385 1.0385 1.6772 1.6772 1.9100 1.9100 2.5052 2.5052 2.5262 2.5262 9.3636 9.3636 9.9633 9.9633 10.4133 10.4133 10.7360 10.7360 k = 0.5000 0.1534 0.3955 ( 3062 PWs) bands (ev): -29.7988 -29.7988 -12.6680 -12.6680 -11.6556 -11.6556 -11.4998 -11.4998 -9.7146 -9.7146 -9.5037 -9.5037 0.9929 0.9929 1.0630 1.0630 1.6613 1.6613 1.9149 1.9149 2.4583 2.4583 2.4959 2.4959 9.3852 9.3852 9.9493 9.9493 10.4246 10.4246 10.7767 10.7767 k = 0.5000 0.1624 0.3827 ( 3060 PWs) bands (ev): -29.7989 -29.7989 -12.6671 -12.6671 -11.6551 -11.6551 -11.4953 -11.4953 -9.7268 -9.7268 -9.4987 -9.4987 1.0338 1.0338 1.0892 1.0892 1.6458 1.6458 1.9194 1.9194 2.4099 2.4099 2.4646 2.4646 9.4091 9.4091 9.9339 9.9339 10.4360 10.4360 10.8152 10.8152 k = 0.5000 0.1714 0.3700 ( 3058 PWs) bands (ev): -29.7989 -29.7989 -12.6664 -12.6664 -11.6546 -11.6546 -11.4906 -11.4906 -9.7390 -9.7390 -9.4937 -9.4937 1.0756 1.0756 1.1172 1.1172 1.6309 1.6309 1.9234 1.9234 2.3606 2.3606 2.4318 2.4318 9.4351 9.4351 9.9175 9.9175 10.4472 10.4472 10.8508 10.8508 k = 0.5000 0.1804 0.3572 ( 3064 PWs) bands (ev): -29.7990 -29.7990 -12.6656 -12.6656 -11.6543 -11.6543 -11.4858 -11.4858 -9.7510 -9.7510 -9.4889 -9.4889 1.1176 1.1176 1.1475 1.1475 1.6166 1.6166 1.9268 1.9268 2.3111 2.3111 2.3976 2.3976 9.4631 9.4631 9.9004 9.9004 10.4583 10.4583 10.8825 10.8825 k = 0.5000 0.1894 0.3445 ( 3056 PWs) bands (ev): -29.7990 -29.7990 -12.6649 -12.6649 -11.6540 -11.6540 -11.4811 -11.4811 -9.7626 -9.7626 -9.4842 -9.4842 1.1584 1.1584 1.1814 1.1814 1.6032 1.6032 1.9291 1.9291 2.2618 2.2618 2.3623 2.3623 9.4927 9.4927 9.8830 9.8830 10.4692 10.4692 10.9095 10.9095 k = 0.5000 0.1985 0.3317 ( 3058 PWs) bands (ev): -29.7990 -29.7990 -12.6643 -12.6643 -11.6538 -11.6538 -11.4763 -11.4763 -9.7738 -9.7738 -9.4798 -9.4798 1.1960 1.1960 1.2202 1.2202 1.5907 1.5907 1.9299 1.9299 2.2134 2.2134 2.3259 2.3259 9.5238 9.5238 9.8655 9.8655 10.4796 10.4796 10.9306 10.9306 k = 0.5000 0.2075 0.3189 ( 3054 PWs) bands (ev): -29.7991 -29.7991 -12.6637 -12.6637 -11.6537 -11.6537 -11.4718 -11.4718 -9.7843 -9.7843 -9.4756 -9.4756 1.2311 1.2311 1.2629 1.2629 1.5794 1.5794 1.9286 1.9286 2.1666 2.1666 2.2887 2.2887 9.5558 9.5558 9.8485 9.8485 10.4896 10.4896 10.9449 10.9449 k = 0.5000 0.2165 0.3062 ( 3054 PWs) bands (ev): -29.7991 -29.7991 -12.6632 -12.6632 -11.6536 -11.6536 -11.4674 -11.4674 -9.7942 -9.7942 -9.4717 -9.4717 1.2657 1.2657 1.3070 1.3070 1.5695 1.5695 1.9239 1.9239 2.1228 2.1228 2.2514 2.2514 9.5882 9.5882 9.8323 9.8323 10.4988 10.4988 10.9518 10.9518 k = 0.5000 0.2255 0.2934 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6627 -12.6627 -11.6536 -11.6536 -11.4633 -11.4633 -9.8031 -9.8031 -9.4682 -9.4682 1.3001 1.3001 1.3511 1.3511 1.5611 1.5611 1.9142 1.9142 2.0839 2.0839 2.2143 2.2143 9.6204 9.6204 9.8172 9.8172 10.5073 10.5073 10.9510 10.9510 k = 0.5000 0.2345 0.2807 ( 3058 PWs) bands (ev): -29.7992 -29.7992 -12.6623 -12.6623 -11.6536 -11.6536 -11.4597 -11.4597 -9.8111 -9.8111 -9.4650 -9.4650 1.3344 1.3344 1.3942 1.3942 1.5548 1.5548 1.8972 1.8972 2.0520 2.0520 2.1784 2.1784 9.6516 9.6516 9.8035 9.8035 10.5149 10.5149 10.9434 10.9434 k = 0.5000 0.2436 0.2679 ( 3060 PWs) bands (ev): -29.7992 -29.7992 -12.6620 -12.6620 -11.6536 -11.6536 -11.4564 -11.4564 -9.8181 -9.8181 -9.4623 -9.4623 1.3679 1.3679 1.4351 1.4351 1.5513 1.5513 1.8723 1.8723 2.0278 2.0278 2.1448 2.1448 9.6807 9.6807 9.7917 9.7917 10.5215 10.5215 10.9304 10.9304 k = 0.5000 0.2526 0.2552 ( 3052 PWs) bands (ev): -29.7992 -29.7992 -12.6617 -12.6617 -11.6536 -11.6536 -11.4536 -11.4536 -9.8239 -9.8239 -9.4601 -9.4601 1.3990 1.3990 1.4723 1.4723 1.5517 1.5517 1.8413 1.8413 2.0099 2.0099 2.1153 2.1153 9.7066 9.7066 9.7819 9.7819 10.5270 10.5270 10.9145 10.9145 k = 0.5000 0.2616 0.2424 ( 3052 PWs) bands (ev): -29.7992 -29.7992 -12.6615 -12.6615 -11.6536 -11.6536 -11.4514 -11.4514 -9.8285 -9.8285 -9.4583 -9.4583 1.4258 1.4258 1.5034 1.5034 1.5580 1.5580 1.8077 1.8077 1.9953 1.9953 2.0917 2.0917 9.7278 9.7278 9.7748 9.7748 10.5314 10.5314 10.8983 10.8983 k = 0.5000 0.2706 0.2296 ( 3048 PWs) bands (ev): -29.7993 -29.7993 -12.6613 -12.6613 -11.6536 -11.6536 -11.4498 -11.4498 -9.8319 -9.8319 -9.4570 -9.4570 1.4454 1.4454 1.5263 1.5263 1.5707 1.5707 1.7759 1.7759 1.9826 1.9826 2.0753 2.0753 9.7425 9.7425 9.7711 9.7711 10.5346 10.5346 10.8846 10.8846 k = 0.5000 0.2797 0.2169 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4489 -11.4489 -9.8339 -9.8339 -9.4562 -9.4562 1.4566 1.4566 1.5409 1.5409 1.5846 1.5846 1.7515 1.7515 1.9732 1.9732 2.0662 2.0662 9.7493 9.7493 9.7714 9.7714 10.5365 10.5365 10.8754 10.8754 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4485 -11.4485 -9.8346 -9.8346 -9.4559 -9.4559 1.4600 1.4600 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9696 1.9696 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8721 10.8721 k = 0.5000 0.2887 0.2041 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4485 -11.4485 -9.8346 -9.8346 -9.4559 -9.4559 1.4600 1.4600 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9696 1.9696 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8721 10.8721 k = 0.4955 0.2861 0.2187 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6536 -11.6536 -11.4489 -11.4489 -9.8339 -9.8339 -9.4562 -9.4562 1.4566 1.4566 1.5410 1.5410 1.5847 1.5847 1.7513 1.7513 1.9731 1.9731 2.0661 2.0661 9.7493 9.7493 9.7714 9.7714 10.5365 10.5365 10.8753 10.8753 k = 0.4911 0.2835 0.2333 ( 3046 PWs) bands (ev): -29.7993 -29.7993 -12.6613 -12.6613 -11.6536 -11.6536 -11.4498 -11.4498 -9.8319 -9.8319 -9.4570 -9.4570 1.4456 1.4456 1.5274 1.5274 1.5704 1.5704 1.7755 1.7755 1.9823 1.9823 2.0751 2.0751 9.7427 9.7427 9.7711 9.7711 10.5346 10.5346 10.8843 10.8843 k = 0.4866 0.2809 0.2479 ( 3048 PWs) bands (ev): -29.7992 -29.7992 -12.6614 -12.6614 -11.6536 -11.6536 -11.4514 -11.4514 -9.8287 -9.8287 -9.4582 -9.4582 1.4253 1.4253 1.5092 1.5092 1.5539 1.5539 1.8077 1.8077 1.9942 1.9942 2.0913 2.0913 9.7283 9.7283 9.7747 9.7747 10.5315 10.5315 10.8979 10.8979 k = 0.4821 0.2784 0.2624 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6617 -12.6617 -11.6536 -11.6536 -11.4535 -11.4535 -9.8242 -9.8242 -9.4600 -9.4600 1.3961 1.3961 1.4884 1.4884 1.5394 1.5394 1.8438 1.8438 2.0062 2.0062 2.1152 2.1152 9.7072 9.7072 9.7819 9.7819 10.5272 10.5272 10.9138 10.9138 k = 0.4777 0.2758 0.2770 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6619 -12.6619 -11.6536 -11.6536 -11.4562 -11.4562 -9.8184 -9.8184 -9.4622 -9.4622 1.3600 1.3600 1.4650 1.4650 1.5286 1.5286 1.8817 1.8817 2.0174 2.0174 2.1460 2.1460 9.6814 9.6814 9.7919 9.7919 10.5218 10.5218 10.9296 10.9296 k = 0.4732 0.2732 0.2916 ( 3059 PWs) bands (ev): -29.7992 -29.7992 -12.6623 -12.6623 -11.6536 -11.6536 -11.4594 -11.4594 -9.8116 -9.8116 -9.4648 -9.4648 1.3196 1.3196 1.4397 1.4397 1.5208 1.5208 1.9198 1.9198 2.0286 2.0286 2.1818 2.1818 9.6520 9.6520 9.8044 9.8044 10.5153 10.5153 10.9425 10.9425 k = 0.4688 0.2706 0.3062 ( 3054 PWs) bands (ev): -29.7992 -29.7992 -12.6627 -12.6627 -11.6536 -11.6536 -11.4631 -11.4631 -9.8037 -9.8037 -9.4679 -9.4679 1.2764 1.2764 1.4137 1.4137 1.5147 1.5147 1.9569 1.9569 2.0410 2.0410 2.2211 2.2211 9.6202 9.6202 9.8191 9.8191 10.5078 10.5078 10.9502 10.9502 k = 0.4643 0.2681 0.3208 ( 3048 PWs) bands (ev): -29.7991 -29.7991 -12.6631 -12.6631 -11.6536 -11.6536 -11.4670 -11.4670 -9.7949 -9.7949 -9.4714 -9.4714 1.2315 1.2315 1.3879 1.3879 1.5094 1.5094 1.9905 1.9905 2.0569 2.0569 2.2627 2.2627 9.5867 9.5867 9.8361 9.8361 10.4994 10.4994 10.9512 10.9512 k = 0.4598 0.2655 0.3353 ( 3053 PWs) bands (ev): -29.7991 -29.7991 -12.6636 -12.6636 -11.6537 -11.6537 -11.4713 -11.4713 -9.7853 -9.7853 -9.4752 -9.4752 1.1858 1.1858 1.3629 1.3629 1.5045 1.5045 2.0177 2.0177 2.0792 2.0792 2.3056 2.3056 9.5523 9.5523 9.8551 9.8551 10.4901 10.4901 10.9446 10.9446 k = 0.4554 0.2629 0.3499 ( 3055 PWs) bands (ev): -29.7990 -29.7990 -12.6642 -12.6642 -11.6538 -11.6538 -11.4758 -11.4758 -9.7750 -9.7750 -9.4792 -9.4792 1.1397 1.1397 1.3392 1.3392 1.4996 1.4996 2.0379 2.0379 2.1084 2.1084 2.3495 2.3495 9.5175 9.5175 9.8761 9.8761 10.4800 10.4800 10.9307 10.9307 k = 0.4509 0.2603 0.3645 ( 3053 PWs) bands (ev): -29.7990 -29.7990 -12.6649 -12.6649 -11.6541 -11.6541 -11.4803 -11.4803 -9.7641 -9.7641 -9.4836 -9.4836 1.0936 1.0936 1.3168 1.3168 1.4945 1.4945 2.0537 2.0537 2.1416 2.1416 2.3937 2.3937 9.4827 9.4827 9.8989 9.8989 10.4691 10.4691 10.9103 10.9103 k = 0.4464 0.2577 0.3791 ( 3053 PWs) bands (ev): -29.7990 -29.7990 -12.6655 -12.6655 -11.6544 -11.6544 -11.4849 -11.4849 -9.7528 -9.7528 -9.4881 -9.4881 1.0478 1.0478 1.2959 1.2959 1.4892 1.4892 2.0678 2.0678 2.1760 2.1760 2.4381 2.4381 9.4482 9.4482 9.9235 9.9235 10.4575 10.4575 10.8845 10.8845 k = 0.4420 0.2552 0.3937 ( 3053 PWs) bands (ev): -29.7989 -29.7989 -12.6663 -12.6663 -11.6548 -11.6548 -11.4895 -11.4895 -9.7412 -9.7412 -9.4927 -9.4927 1.0027 1.0027 1.2767 1.2767 1.4835 1.4835 2.0815 2.0815 2.2101 2.2101 2.4823 2.4823 9.4141 9.4141 9.9495 9.9495 10.4452 10.4452 10.8547 10.8547 k = 0.4375 0.2526 0.4082 ( 3060 PWs) bands (ev): -29.7989 -29.7989 -12.6671 -12.6671 -11.6554 -11.6554 -11.4939 -11.4939 -9.7295 -9.7295 -9.4973 -9.4973 0.9585 0.9585 1.2590 1.2590 1.4775 1.4775 2.0955 2.0955 2.2431 2.2431 2.5260 2.5260 9.3807 9.3807 9.9770 9.9770 10.4320 10.4320 10.8223 10.8223 k = 0.4330 0.2500 0.4228 ( 3051 PWs) bands (ev): -29.7988 -29.7988 -12.6679 -12.6679 -11.6562 -11.6562 -11.4981 -11.4981 -9.7179 -9.7179 -9.5019 -9.5019 0.9154 0.9154 1.2430 1.2430 1.4711 1.4711 2.1098 2.1098 2.2747 2.2747 2.5691 2.5691 9.3481 9.3481 10.0057 10.0057 10.4178 10.4178 10.7888 10.7888 k = 0.4286 0.2474 0.4374 ( 3052 PWs) bands (ev): -29.7988 -29.7988 -12.6688 -12.6688 -11.6571 -11.6571 -11.5019 -11.5019 -9.7065 -9.7065 -9.5063 -9.5063 0.8737 0.8737 1.2287 1.2287 1.4643 1.4643 2.1247 2.1247 2.3047 2.3047 2.6111 2.6111 9.3162 9.3162 10.0354 10.0354 10.4024 10.4024 10.7554 10.7554 k = 0.4241 0.2449 0.4520 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6697 -12.6697 -11.6581 -11.6581 -11.5054 -11.5054 -9.6956 -9.6956 -9.5104 -9.5104 0.8334 0.8334 1.2159 1.2159 1.4570 1.4570 2.1401 2.1401 2.3328 2.3328 2.6519 2.6519 9.2852 9.2852 10.0658 10.0658 10.3854 10.3854 10.7236 10.7236 k = 0.4196 0.2423 0.4666 ( 3058 PWs) bands (ev): -29.7987 -29.7987 -12.6706 -12.6706 -11.6594 -11.6594 -11.5085 -11.5085 -9.6854 -9.6854 -9.5140 -9.5140 0.7948 0.7948 1.2047 1.2047 1.4493 1.4493 2.1562 2.1562 2.3592 2.3592 2.6912 2.6912 9.2549 9.2549 10.0967 10.0967 10.3665 10.3665 10.6945 10.6945 k = 0.4152 0.2397 0.4811 ( 3062 PWs) bands (ev): -29.7986 -29.7986 -12.6715 -12.6715 -11.6609 -11.6609 -11.5111 -11.5111 -9.6760 -9.6760 -9.5171 -9.5171 0.7581 0.7581 1.1950 1.1950 1.4413 1.4413 2.1728 2.1728 2.3836 2.3836 2.7287 2.7287 9.2256 9.2256 10.1277 10.1277 10.3457 10.3457 10.6692 10.6692 k = 0.4107 0.2371 0.4957 ( 3057 PWs) bands (ev): -29.7986 -29.7986 -12.6725 -12.6725 -11.6625 -11.6625 -11.5133 -11.5133 -9.6677 -9.6677 -9.5194 -9.5194 0.7233 0.7233 1.1867 1.1867 1.4328 1.4328 2.1899 2.1899 2.4062 2.4062 2.7641 2.7641 9.1970 9.1970 10.1584 10.1584 10.3233 10.3233 10.6482 10.6482 k = 0.4062 0.2345 0.5103 ( 3057 PWs) bands (ev): -29.7985 -29.7985 -12.6734 -12.6734 -11.6643 -11.6643 -11.5149 -11.5149 -9.6607 -9.6607 -9.5209 -9.5209 0.6907 0.6907 1.1798 1.1798 1.4240 1.4240 2.2075 2.2075 2.4270 2.4270 2.7971 2.7971 9.1693 9.1693 10.1878 10.1878 10.3003 10.3003 10.6317 10.6317 k = 0.4018 0.2320 0.5249 ( 3055 PWs) bands (ev): -29.7985 -29.7985 -12.6743 -12.6743 -11.6662 -11.6662 -11.5160 -11.5160 -9.6551 -9.6551 -9.5215 -9.5215 0.6603 0.6603 1.1742 1.1742 1.4148 1.4148 2.2256 2.2256 2.4460 2.4460 2.8274 2.8274 9.1424 9.1424 10.2137 10.2137 10.2793 10.2793 10.6195 10.6195 k = 0.3973 0.2294 0.5395 ( 3059 PWs) bands (ev): -29.7985 -29.7985 -12.6752 -12.6752 -11.6682 -11.6682 -11.5166 -11.5166 -9.6510 -9.6510 -9.5211 -9.5211 0.6323 0.6323 1.1697 1.1697 1.4052 1.4052 2.2440 2.2440 2.4634 2.4634 2.8548 2.8548 9.1163 9.1163 10.2249 10.2249 10.2721 10.2721 10.6112 10.6112 k = 0.3929 0.2268 0.5541 ( 3063 PWs) bands (ev): -29.7984 -29.7984 -12.6761 -12.6761 -11.6702 -11.6702 -11.5167 -11.5167 -9.6482 -9.6482 -9.5198 -9.5198 0.6068 0.6068 1.1663 1.1663 1.3953 1.3953 2.2628 2.2628 2.4793 2.4793 2.8791 2.8791 9.0910 9.0910 10.2123 10.2123 10.2884 10.2884 10.6060 10.6060 k = 0.3884 0.2242 0.5686 ( 3058 PWs) bands (ev): -29.7984 -29.7984 -12.6769 -12.6769 -11.6722 -11.6722 -11.5163 -11.5163 -9.6468 -9.6468 -9.5179 -9.5179 0.5839 0.5839 1.1638 1.1638 1.3852 1.3852 2.2818 2.2818 2.4937 2.4937 2.8999 2.8999 9.0665 9.0665 10.1935 10.1935 10.3112 10.3112 10.6034 10.6034 k = 0.3839 0.2217 0.5832 ( 3056 PWs) bands (ev): -29.7984 -29.7984 -12.6776 -12.6776 -11.6742 -11.6742 -11.5156 -11.5156 -9.6464 -9.6464 -9.5156 -9.5156 0.5637 0.5637 1.1621 1.1621 1.3748 1.3748 2.3010 2.3010 2.5068 2.5068 2.9170 2.9170 9.0429 9.0429 10.1758 10.1758 10.3336 10.3336 10.6027 10.6027 k = 0.3795 0.2191 0.5978 ( 3058 PWs) bands (ev): -29.7984 -29.7984 -12.6783 -12.6783 -11.6762 -11.6762 -11.5144 -11.5144 -9.6468 -9.6468 -9.5132 -9.5132 0.5463 0.5463 1.1612 1.1612 1.3641 1.3641 2.3203 2.3203 2.5187 2.5187 2.9303 2.9303 9.0201 9.0201 10.1612 10.1612 10.3539 10.3539 10.6033 10.6033 k = 0.3750 0.2165 0.6124 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.6250-0.0722 0.4082 ( 3044 PWs) bands (ev): -29.7983 -29.7983 -12.6789 -12.6789 -11.6780 -11.6780 -11.5129 -11.5129 -9.6478 -9.6478 -9.5109 -9.5109 0.5318 0.5318 1.1608 1.1608 1.3532 1.3532 2.3396 2.3396 2.5297 2.5297 2.9397 2.9397 8.9982 8.9982 10.1508 10.1508 10.3715 10.3715 10.6047 10.6047 k = 0.6172-0.0857 0.4082 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6798 -12.6798 -11.6810 -11.6810 -11.5098 -11.5098 -9.6501 -9.6501 -9.5071 -9.5071 0.5094 0.5094 1.1610 1.1610 1.3345 1.3345 2.3727 2.3727 2.5473 2.5473 2.9522 2.9522 8.9600 8.9600 10.1372 10.1372 10.3993 10.3993 10.6096 10.6096 k = 0.6094-0.0992 0.4082 ( 3060 PWs) bands (ev): -29.7983 -29.7983 -12.6807 -12.6807 -11.6839 -11.6839 -11.5065 -11.5065 -9.6529 -9.6529 -9.5034 -9.5034 0.4881 0.4881 1.1619 1.1619 1.3171 1.3171 2.4041 2.4041 2.5638 2.5638 2.9643 2.9643 8.9205 8.9205 10.1251 10.1251 10.4266 10.4266 10.6189 10.6189 k = 0.6016-0.1128 0.4082 ( 3058 PWs) bands (ev): -29.7983 -29.7983 -12.6815 -12.6815 -11.6868 -11.6868 -11.5029 -11.5029 -9.6560 -9.6560 -9.4997 -9.4997 0.4679 0.4679 1.1635 1.1635 1.3009 1.3009 2.4337 2.4337 2.5792 2.5792 2.9758 2.9758 8.8805 8.8805 10.1146 10.1146 10.4532 10.4532 10.6325 10.6325 k = 0.5938-0.1263 0.4082 ( 3054 PWs) bands (ev): -29.7983 -29.7983 -12.6824 -12.6824 -11.6895 -11.6895 -11.4991 -11.4991 -9.6594 -9.6594 -9.4961 -9.4961 0.4489 0.4489 1.1655 1.1655 1.2860 1.2860 2.4613 2.4613 2.5937 2.5937 2.9865 2.9865 8.8405 8.8405 10.1055 10.1055 10.4789 10.4789 10.6504 10.6504 k = 0.5859-0.1398 0.4082 ( 3056 PWs) bands (ev): -29.7983 -29.7983 -12.6831 -12.6831 -11.6921 -11.6921 -11.4953 -11.4953 -9.6629 -9.6629 -9.4926 -9.4926 0.4311 0.4311 1.1678 1.1678 1.2723 1.2723 2.4869 2.4869 2.6074 2.6074 2.9964 2.9964 8.8012 8.8012 10.0977 10.0977 10.5036 10.5036 10.6727 10.6727 k = 0.5781-0.1534 0.4082 ( 3048 PWs) bands (ev): -29.7983 -29.7983 -12.6839 -12.6839 -11.6946 -11.6946 -11.4916 -11.4916 -9.6666 -9.6666 -9.4893 -9.4893 0.4147 0.4147 1.1704 1.1704 1.2599 1.2599 2.5101 2.5101 2.6203 2.6203 3.0054 3.0054 8.7632 8.7632 10.0911 10.0911 10.5270 10.5270 10.6993 10.6993 k = 0.5703-0.1669 0.4082 ( 3048 PWs) bands (ev): -29.7983 -29.7983 -12.6846 -12.6846 -11.6968 -11.6968 -11.4879 -11.4879 -9.6702 -9.6702 -9.4862 -9.4862 0.3997 0.3997 1.1729 1.1729 1.2489 1.2489 2.5310 2.5310 2.6326 2.6326 3.0135 3.0135 8.7270 8.7270 10.0855 10.0855 10.5489 10.5489 10.7298 10.7298 k = 0.5625-0.1804 0.4082 ( 3042 PWs) bands (ev): -29.7983 -29.7983 -12.6852 -12.6852 -11.6989 -11.6989 -11.4843 -11.4843 -9.6738 -9.6738 -9.4833 -9.4833 0.3861 0.3861 1.1753 1.1753 1.2392 1.2392 2.5494 2.5494 2.6442 2.6442 3.0206 3.0206 8.6933 8.6933 10.0807 10.0807 10.5693 10.5693 10.7641 10.7641 k = 0.5547-0.1940 0.4082 ( 3050 PWs) bands (ev): -29.7983 -29.7983 -12.6858 -12.6858 -11.7008 -11.7008 -11.4810 -11.4810 -9.6772 -9.6772 -9.4807 -9.4807 0.3741 0.3741 1.1773 1.1773 1.2311 1.2311 2.5652 2.5652 2.6551 2.6551 3.0268 3.0268 8.6624 8.6624 10.0768 10.0768 10.5877 10.5877 10.8015 10.8015 k = 0.5469-0.2075 0.4082 ( 3042 PWs) bands (ev): -29.7983 -29.7983 -12.6863 -12.6863 -11.7024 -11.7024 -11.4780 -11.4780 -9.6803 -9.6803 -9.4784 -9.4784 0.3635 0.3635 1.1789 1.1789 1.2244 1.2244 2.5787 2.5787 2.6650 2.6650 3.0321 3.0321 8.6349 8.6349 10.0735 10.0735 10.6042 10.6042 10.8415 10.8415 k = 0.5391-0.2210 0.4082 ( 3046 PWs) bands (ev): -29.7983 -29.7983 -12.6867 -12.6867 -11.7038 -11.7038 -11.4753 -11.4753 -9.6830 -9.6830 -9.4763 -9.4763 0.3546 0.3546 1.1798 1.1798 1.2193 1.2193 2.5897 2.5897 2.6740 2.6740 3.0365 3.0365 8.6110 8.6110 10.0708 10.0708 10.6184 10.6184 10.8828 10.8828 k = 0.5312-0.2345 0.4082 ( 3040 PWs) bands (ev): -29.7983 -29.7983 -12.6871 -12.6871 -11.7050 -11.7050 -11.4731 -11.4731 -9.6854 -9.6854 -9.4747 -9.4747 0.3472 0.3472 1.1801 1.1801 1.2157 1.2157 2.5985 2.5985 2.6817 2.6817 3.0400 3.0400 8.5910 8.5910 10.0687 10.0687 10.6303 10.6303 10.9236 10.9236 k = 0.5234-0.2481 0.4082 ( 3034 PWs) bands (ev): -29.7983 -29.7983 -12.6874 -12.6874 -11.7059 -11.7059 -11.4713 -11.4713 -9.6873 -9.6873 -9.4733 -9.4733 0.3414 0.3414 1.1800 1.1800 1.2135 1.2135 2.6052 2.6052 2.6879 2.6879 3.0427 3.0427 8.5752 8.5752 10.0671 10.0671 10.6397 10.6397 10.9612 10.9612 k = 0.5156-0.2616 0.4082 ( 3030 PWs) bands (ev): -29.7983 -29.7983 -12.6876 -12.6876 -11.7065 -11.7065 -11.4700 -11.4700 -9.6887 -9.6887 -9.4724 -9.4724 0.3373 0.3373 1.1795 1.1795 1.2121 1.2121 2.6099 2.6099 2.6925 2.6925 3.0446 3.0446 8.5638 8.5638 10.0660 10.0660 10.6465 10.6465 10.9908 10.9908 k = 0.5078-0.2751 0.4082 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6877 -12.6877 -11.7069 -11.7069 -11.4692 -11.4692 -9.6895 -9.6895 -9.4718 -9.4718 0.3348 0.3348 1.1792 1.1792 1.2115 1.2115 2.6127 2.6127 2.6953 2.6953 3.0457 3.0457 8.5569 8.5569 10.0653 10.0653 10.6506 10.6506 11.0072 11.0072 k = 0.5000-0.2887 0.4082 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6878 -12.6878 -11.7070 -11.7070 -11.4689 -11.4689 -9.6898 -9.6898 -9.4716 -9.4716 0.3340 0.3340 1.1790 1.1790 1.2113 1.2113 2.6136 2.6136 2.6962 2.6962 3.0461 3.0461 8.5546 8.5546 10.0651 10.0651 10.6520 10.6520 11.0115 11.0115 Writing output data file SrCl2.save init_run : 0.22s CPU 0.33s WALL ( 1 calls) electrons : 77.47s CPU 79.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 77.47s CPU 79.70s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 301 calls) cegterg : 71.59s CPU 72.74s WALL ( 356 calls) Called by sum_band: Called by *egterg: h_psi : 46.10s CPU 46.97s WALL ( 6291 calls) s_psi : 1.73s CPU 1.77s WALL ( 6291 calls) g_psi : 0.10s CPU 0.10s WALL ( 5634 calls) cdiaghg : 23.13s CPU 23.39s WALL ( 5935 calls) cegterg:over : 1.86s CPU 1.94s WALL ( 5634 calls) cegterg:upda : 1.42s CPU 1.47s WALL ( 5634 calls) cegterg:last : 0.92s CPU 0.96s WALL ( 1126 calls) cdiaghg:chol : 1.29s CPU 1.25s WALL ( 5935 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 5935 calls) cdiaghg:para : 1.23s CPU 1.33s WALL ( 11870 calls) Called by h_psi: h_psi:vloc : 42.22s CPU 42.88s WALL ( 6291 calls) h_psi:vnl : 3.81s CPU 4.02s WALL ( 6291 calls) add_vuspsi : 2.11s CPU 2.22s WALL ( 6291 calls) General routines calbec : 1.69s CPU 1.78s WALL ( 6291 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.02s CPU 40.50s WALL ( 424456 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 602 calls) Parallel routines fft_scatter : 11.80s CPU 12.39s WALL ( 424479 calls) PWSCF : 1m26.36s CPU 1m48.10s WALL This run was terminated on: 17: 0:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=