Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KI.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 46 27 8 1273 573 91 Max 47 28 9 1278 586 93 Sum 1687 1003 295 45911 20875 3287 bravais-lattice index = 14 lattice parameter (alat) = 9.4193 a.u. unit-cell volume = 590.9320 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.419276 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 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 0.6413044), 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 0.3461539), 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: 45911 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 20875 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 152, 24) NL pseudopotentials 0.08 Mb ( 76, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1274) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 152, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 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 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.3 secs Computing kpt #: 14 total cpu time spent up to now is 4.5 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.4 secs Computing kpt #: 20 total cpu time spent up to now is 5.6 secs Computing kpt #: 21 total cpu time spent up to now is 5.8 secs Computing kpt #: 22 total cpu time spent up to now is 6.0 secs Computing kpt #: 23 total cpu time spent up to now is 6.2 secs Computing kpt #: 24 total cpu time spent up to now is 6.4 secs Computing kpt #: 25 total cpu time spent up to now is 6.6 secs Computing kpt #: 26 total cpu time spent up to now is 6.7 secs Computing kpt #: 27 total cpu time spent up to now is 6.9 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.3 secs Computing kpt #: 30 total cpu time spent up to now is 7.5 secs Computing kpt #: 31 total cpu time spent up to now is 7.7 secs Computing kpt #: 32 total cpu time spent up to now is 8.0 secs Computing kpt #: 33 total cpu time spent up to now is 8.2 secs Computing kpt #: 34 total cpu time spent up to now is 8.3 secs Computing kpt #: 35 total cpu time spent up to now is 8.5 secs Computing kpt #: 36 total cpu time spent up to now is 8.7 secs Computing kpt #: 37 total cpu time spent up to now is 8.8 secs Computing kpt #: 38 total cpu time spent up to now is 9.0 secs Computing kpt #: 39 total cpu time spent up to now is 9.2 secs Computing kpt #: 40 total cpu time spent up to now is 9.4 secs Computing kpt #: 41 total cpu time spent up to now is 9.6 secs Computing kpt #: 42 total cpu time spent up to now is 9.8 secs Computing kpt #: 43 total cpu time spent up to now is 9.9 secs Computing kpt #: 44 total cpu time spent up to now is 10.1 secs Computing kpt #: 45 total cpu time spent up to now is 10.3 secs Computing kpt #: 46 total cpu time spent up to now is 10.5 secs Computing kpt #: 47 total cpu time spent up to now is 10.7 secs Computing kpt #: 48 total cpu time spent up to now is 10.9 secs Computing kpt #: 49 total cpu time spent up to now is 11.1 secs Computing kpt #: 50 total cpu time spent up to now is 11.3 secs Computing kpt #: 51 total cpu time spent up to now is 11.5 secs Computing kpt #: 52 total cpu time spent up to now is 11.7 secs Computing kpt #: 53 total cpu time spent up to now is 11.9 secs Computing kpt #: 54 total cpu time spent up to now is 12.1 secs Computing kpt #: 55 total cpu time spent up to now is 12.3 secs Computing kpt #: 56 total cpu time spent up to now is 12.5 secs Computing kpt #: 57 total cpu time spent up to now is 12.7 secs Computing kpt #: 58 total cpu time spent up to now is 12.9 secs Computing kpt #: 59 total cpu time spent up to now is 13.1 secs Computing kpt #: 60 total cpu time spent up to now is 13.2 secs Computing kpt #: 61 total cpu time spent up to now is 13.4 secs Computing kpt #: 62 total cpu time spent up to now is 13.6 secs Computing kpt #: 63 total cpu time spent up to now is 13.7 secs Computing kpt #: 64 total cpu time spent up to now is 13.9 secs Computing kpt #: 65 total cpu time spent up to now is 14.0 secs Computing kpt #: 66 total cpu time spent up to now is 14.2 secs Computing kpt #: 67 total cpu time spent up to now is 14.4 secs Computing kpt #: 68 total cpu time spent up to now is 14.5 secs Computing kpt #: 69 total cpu time spent up to now is 14.7 secs Computing kpt #: 70 total cpu time spent up to now is 14.9 secs Computing kpt #: 71 total cpu time spent up to now is 15.0 secs Computing kpt #: 72 total cpu time spent up to now is 15.2 secs Computing kpt #: 73 total cpu time spent up to now is 15.4 secs Computing kpt #: 74 total cpu time spent up to now is 15.5 secs Computing kpt #: 75 total cpu time spent up to now is 15.7 secs Computing kpt #: 76 total cpu time spent up to now is 15.8 secs Computing kpt #: 77 total cpu time spent up to now is 16.0 secs Computing kpt #: 78 total cpu time spent up to now is 16.1 secs Computing kpt #: 79 total cpu time spent up to now is 16.3 secs Computing kpt #: 80 total cpu time spent up to now is 16.5 secs Computing kpt #: 81 total cpu time spent up to now is 16.6 secs Computing kpt #: 82 total cpu time spent up to now is 16.8 secs Computing kpt #: 83 total cpu time spent up to now is 16.9 secs Computing kpt #: 84 total cpu time spent up to now is 17.1 secs Computing kpt #: 85 total cpu time spent up to now is 17.2 secs Computing kpt #: 86 total cpu time spent up to now is 17.4 secs Computing kpt #: 87 total cpu time spent up to now is 17.6 secs Computing kpt #: 88 total cpu time spent up to now is 17.7 secs Computing kpt #: 89 total cpu time spent up to now is 17.9 secs Computing kpt #: 90 total cpu time spent up to now is 18.0 secs Computing kpt #: 91 total cpu time spent up to now is 18.2 secs Computing kpt #: 92 total cpu time spent up to now is 18.3 secs Computing kpt #: 93 total cpu time spent up to now is 18.5 secs Computing kpt #: 94 total cpu time spent up to now is 18.7 secs Computing kpt #: 95 total cpu time spent up to now is 18.8 secs Computing kpt #: 96 total cpu time spent up to now is 19.0 secs Computing kpt #: 97 total cpu time spent up to now is 19.2 secs Computing kpt #: 98 total cpu time spent up to now is 19.4 secs Computing kpt #: 99 total cpu time spent up to now is 19.6 secs Computing kpt #: 100 total cpu time spent up to now is 19.8 secs Computing kpt #: 101 total cpu time spent up to now is 20.0 secs Computing kpt #: 102 total cpu time spent up to now is 20.2 secs Computing kpt #: 103 total cpu time spent up to now is 20.4 secs Computing kpt #: 104 total cpu time spent up to now is 20.5 secs Computing kpt #: 105 total cpu time spent up to now is 20.7 secs Computing kpt #: 106 total cpu time spent up to now is 20.9 secs Computing kpt #: 107 total cpu time spent up to now is 21.1 secs Computing kpt #: 108 total cpu time spent up to now is 21.3 secs Computing kpt #: 109 total cpu time spent up to now is 21.4 secs Computing kpt #: 110 total cpu time spent up to now is 21.6 secs Computing kpt #: 111 total cpu time spent up to now is 21.8 secs Computing kpt #: 112 total cpu time spent up to now is 21.9 secs Computing kpt #: 113 total cpu time spent up to now is 22.1 secs Computing kpt #: 114 total cpu time spent up to now is 22.2 secs Computing kpt #: 115 total cpu time spent up to now is 22.4 secs Computing kpt #: 116 total cpu time spent up to now is 22.6 secs Computing kpt #: 117 total cpu time spent up to now is 22.7 secs Computing kpt #: 118 total cpu time spent up to now is 22.9 secs Computing kpt #: 119 total cpu time spent up to now is 23.1 secs Computing kpt #: 120 total cpu time spent up to now is 23.2 secs Computing kpt #: 121 total cpu time spent up to now is 23.4 secs Computing kpt #: 122 total cpu time spent up to now is 23.6 secs Computing kpt #: 123 total cpu time spent up to now is 23.7 secs Computing kpt #: 124 total cpu time spent up to now is 23.9 secs Computing kpt #: 125 total cpu time spent up to now is 24.0 secs Computing kpt #: 126 total cpu time spent up to now is 24.2 secs Computing kpt #: 127 total cpu time spent up to now is 24.4 secs Computing kpt #: 128 total cpu time spent up to now is 24.5 secs Computing kpt #: 129 total cpu time spent up to now is 24.7 secs Computing kpt #: 130 total cpu time spent up to now is 24.8 secs Computing kpt #: 131 total cpu time spent up to now is 25.0 secs Computing kpt #: 132 total cpu time spent up to now is 25.1 secs Computing kpt #: 133 total cpu time spent up to now is 25.3 secs Computing kpt #: 134 total cpu time spent up to now is 25.5 secs Computing kpt #: 135 total cpu time spent up to now is 25.6 secs Computing kpt #: 136 total cpu time spent up to now is 25.8 secs Computing kpt #: 137 total cpu time spent up to now is 25.9 secs Computing kpt #: 138 total cpu time spent up to now is 26.1 secs Computing kpt #: 139 total cpu time spent up to now is 26.3 secs Computing kpt #: 140 total cpu time spent up to now is 26.4 secs Computing kpt #: 141 total cpu time spent up to now is 26.6 secs Computing kpt #: 142 total cpu time spent up to now is 26.7 secs Computing kpt #: 143 total cpu time spent up to now is 26.9 secs Computing kpt #: 144 total cpu time spent up to now is 27.1 secs Computing kpt #: 145 total cpu time spent up to now is 27.2 secs Computing kpt #: 146 total cpu time spent up to now is 27.4 secs Computing kpt #: 147 total cpu time spent up to now is 27.5 secs Computing kpt #: 148 total cpu time spent up to now is 27.7 secs Computing kpt #: 149 total cpu time spent up to now is 27.9 secs Computing kpt #: 150 total cpu time spent up to now is 28.0 secs Computing kpt #: 151 total cpu time spent up to now is 28.2 secs Computing kpt #: 152 total cpu time spent up to now is 28.3 secs Computing kpt #: 153 total cpu time spent up to now is 28.5 secs Computing kpt #: 154 total cpu time spent up to now is 28.7 secs Computing kpt #: 155 total cpu time spent up to now is 28.9 secs Computing kpt #: 156 total cpu time spent up to now is 29.0 secs Computing kpt #: 157 total cpu time spent up to now is 29.2 secs Computing kpt #: 158 total cpu time spent up to now is 29.4 secs Computing kpt #: 159 total cpu time spent up to now is 29.6 secs Computing kpt #: 160 total cpu time spent up to now is 29.8 secs Computing kpt #: 161 total cpu time spent up to now is 29.9 secs Computing kpt #: 162 total cpu time spent up to now is 30.1 secs Computing kpt #: 163 total cpu time spent up to now is 30.3 secs Computing kpt #: 164 total cpu time spent up to now is 30.5 secs Computing kpt #: 165 total cpu time spent up to now is 30.7 secs Computing kpt #: 166 total cpu time spent up to now is 30.9 secs Computing kpt #: 167 total cpu time spent up to now is 31.1 secs Computing kpt #: 168 total cpu time spent up to now is 31.3 secs Computing kpt #: 169 total cpu time spent up to now is 31.5 secs Computing kpt #: 170 total cpu time spent up to now is 31.7 secs Computing kpt #: 171 total cpu time spent up to now is 31.9 secs Computing kpt #: 172 total cpu time spent up to now is 32.1 secs Computing kpt #: 173 total cpu time spent up to now is 32.3 secs Computing kpt #: 174 total cpu time spent up to now is 32.5 secs Computing kpt #: 175 total cpu time spent up to now is 32.7 secs Computing kpt #: 176 total cpu time spent up to now is 32.9 secs Computing kpt #: 177 total cpu time spent up to now is 33.1 secs Computing kpt #: 178 total cpu time spent up to now is 33.4 secs Computing kpt #: 179 total cpu time spent up to now is 33.6 secs Computing kpt #: 180 total cpu time spent up to now is 33.8 secs Computing kpt #: 181 total cpu time spent up to now is 34.0 secs Computing kpt #: 182 total cpu time spent up to now is 34.2 secs Computing kpt #: 183 total cpu time spent up to now is 34.5 secs Computing kpt #: 184 total cpu time spent up to now is 34.7 secs Computing kpt #: 185 total cpu time spent up to now is 34.9 secs Computing kpt #: 186 total cpu time spent up to now is 35.1 secs Computing kpt #: 187 total cpu time spent up to now is 35.3 secs Computing kpt #: 188 total cpu time spent up to now is 35.6 secs Computing kpt #: 189 total cpu time spent up to now is 35.8 secs Computing kpt #: 190 total cpu time spent up to now is 36.1 secs Computing kpt #: 191 total cpu time spent up to now is 36.3 secs Computing kpt #: 192 total cpu time spent up to now is 36.6 secs Computing kpt #: 193 total cpu time spent up to now is 36.8 secs Computing kpt #: 194 total cpu time spent up to now is 37.1 secs Computing kpt #: 195 total cpu time spent up to now is 37.4 secs Computing kpt #: 196 total cpu time spent up to now is 37.6 secs Computing kpt #: 197 total cpu time spent up to now is 37.7 secs Computing kpt #: 198 total cpu time spent up to now is 38.0 secs Computing kpt #: 199 total cpu time spent up to now is 38.2 secs Computing kpt #: 200 total cpu time spent up to now is 38.3 secs Computing kpt #: 201 total cpu time spent up to now is 38.5 secs Computing kpt #: 202 total cpu time spent up to now is 38.6 secs Computing kpt #: 203 total cpu time spent up to now is 38.8 secs Computing kpt #: 204 total cpu time spent up to now is 39.0 secs Computing kpt #: 205 total cpu time spent up to now is 39.1 secs Computing kpt #: 206 total cpu time spent up to now is 39.3 secs Computing kpt #: 207 total cpu time spent up to now is 39.4 secs Computing kpt #: 208 total cpu time spent up to now is 39.6 secs Computing kpt #: 209 total cpu time spent up to now is 39.8 secs Computing kpt #: 210 total cpu time spent up to now is 39.9 secs Computing kpt #: 211 total cpu time spent up to now is 40.1 secs Computing kpt #: 212 total cpu time spent up to now is 40.2 secs Computing kpt #: 213 total cpu time spent up to now is 40.4 secs Computing kpt #: 214 total cpu time spent up to now is 40.5 secs Computing kpt #: 215 total cpu time spent up to now is 40.7 secs Computing kpt #: 216 total cpu time spent up to now is 40.9 secs Computing kpt #: 217 total cpu time spent up to now is 41.0 secs Computing kpt #: 218 total cpu time spent up to now is 41.2 secs Computing kpt #: 219 total cpu time spent up to now is 41.4 secs Computing kpt #: 220 total cpu time spent up to now is 41.5 secs Computing kpt #: 221 total cpu time spent up to now is 41.7 secs Computing kpt #: 222 total cpu time spent up to now is 41.8 secs Computing kpt #: 223 total cpu time spent up to now is 42.0 secs Computing kpt #: 224 total cpu time spent up to now is 42.2 secs Computing kpt #: 225 total cpu time spent up to now is 42.3 secs Computing kpt #: 226 total cpu time spent up to now is 42.5 secs Computing kpt #: 227 total cpu time spent up to now is 42.7 secs Computing kpt #: 228 total cpu time spent up to now is 42.8 secs Computing kpt #: 229 total cpu time spent up to now is 43.0 secs Computing kpt #: 230 total cpu time spent up to now is 43.1 secs Computing kpt #: 231 total cpu time spent up to now is 43.3 secs Computing kpt #: 232 total cpu time spent up to now is 43.4 secs Computing kpt #: 233 total cpu time spent up to now is 43.6 secs Computing kpt #: 234 total cpu time spent up to now is 43.7 secs Computing kpt #: 235 total cpu time spent up to now is 43.9 secs Computing kpt #: 236 total cpu time spent up to now is 44.1 secs Computing kpt #: 237 total cpu time spent up to now is 44.3 secs Computing kpt #: 238 total cpu time spent up to now is 44.4 secs Computing kpt #: 239 total cpu time spent up to now is 44.6 secs Computing kpt #: 240 total cpu time spent up to now is 44.8 secs Computing kpt #: 241 total cpu time spent up to now is 45.0 secs Computing kpt #: 242 total cpu time spent up to now is 45.1 secs Computing kpt #: 243 total cpu time spent up to now is 45.3 secs Computing kpt #: 244 total cpu time spent up to now is 45.5 secs Computing kpt #: 245 total cpu time spent up to now is 45.7 secs Computing kpt #: 246 total cpu time spent up to now is 45.9 secs Computing kpt #: 247 total cpu time spent up to now is 46.1 secs Computing kpt #: 248 total cpu time spent up to now is 46.3 secs Computing kpt #: 249 total cpu time spent up to now is 46.5 secs Computing kpt #: 250 total cpu time spent up to now is 46.8 secs Computing kpt #: 251 total cpu time spent up to now is 47.0 secs Computing kpt #: 252 total cpu time spent up to now is 47.2 secs Computing kpt #: 253 total cpu time spent up to now is 47.4 secs Computing kpt #: 254 total cpu time spent up to now is 47.6 secs Computing kpt #: 255 total cpu time spent up to now is 47.8 secs Computing kpt #: 256 total cpu time spent up to now is 48.0 secs Computing kpt #: 257 total cpu time spent up to now is 48.2 secs Computing kpt #: 258 total cpu time spent up to now is 48.5 secs Computing kpt #: 259 total cpu time spent up to now is 48.7 secs Computing kpt #: 260 total cpu time spent up to now is 48.9 secs Computing kpt #: 261 total cpu time spent up to now is 49.1 secs Computing kpt #: 262 total cpu time spent up to now is 49.3 secs Computing kpt #: 263 total cpu time spent up to now is 49.5 secs Computing kpt #: 264 total cpu time spent up to now is 49.7 secs Computing kpt #: 265 total cpu time spent up to now is 50.0 secs Computing kpt #: 266 total cpu time spent up to now is 50.2 secs Computing kpt #: 267 total cpu time spent up to now is 50.4 secs Computing kpt #: 268 total cpu time spent up to now is 50.7 secs Computing kpt #: 269 total cpu time spent up to now is 50.9 secs Computing kpt #: 270 total cpu time spent up to now is 51.1 secs Computing kpt #: 271 total cpu time spent up to now is 51.4 secs Computing kpt #: 272 total cpu time spent up to now is 51.7 secs Computing kpt #: 273 total cpu time spent up to now is 51.9 secs Computing kpt #: 274 total cpu time spent up to now is 52.2 secs Computing kpt #: 275 total cpu time spent up to now is 52.4 secs Computing kpt #: 276 total cpu time spent up to now is 52.7 secs Computing kpt #: 277 total cpu time spent up to now is 52.9 secs Computing kpt #: 278 total cpu time spent up to now is 53.0 secs Computing kpt #: 279 total cpu time spent up to now is 53.2 secs Computing kpt #: 280 total cpu time spent up to now is 53.3 secs Computing kpt #: 281 total cpu time spent up to now is 53.5 secs Computing kpt #: 282 total cpu time spent up to now is 53.7 secs Computing kpt #: 283 total cpu time spent up to now is 53.8 secs Computing kpt #: 284 total cpu time spent up to now is 54.0 secs Computing kpt #: 285 total cpu time spent up to now is 54.2 secs Computing kpt #: 286 total cpu time spent up to now is 54.3 secs Computing kpt #: 287 total cpu time spent up to now is 54.5 secs Computing kpt #: 288 total cpu time spent up to now is 54.7 secs Computing kpt #: 289 total cpu time spent up to now is 54.9 secs Computing kpt #: 290 total cpu time spent up to now is 55.0 secs Computing kpt #: 291 total cpu time spent up to now is 55.2 secs Computing kpt #: 292 total cpu time spent up to now is 55.4 secs Computing kpt #: 293 total cpu time spent up to now is 55.6 secs Computing kpt #: 294 total cpu time spent up to now is 55.8 secs Computing kpt #: 295 total cpu time spent up to now is 56.0 secs Computing kpt #: 296 total cpu time spent up to now is 56.2 secs Computing kpt #: 297 total cpu time spent up to now is 56.3 secs Computing kpt #: 298 total cpu time spent up to now is 56.5 secs Computing kpt #: 299 total cpu time spent up to now is 56.7 secs Computing kpt #: 300 total cpu time spent up to now is 56.9 secs Computing kpt #: 301 total cpu time spent up to now is 57.1 secs ethr = 6.25E-08, avg # of iterations = 22.7 total cpu time spent up to now is 57.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -27.0740 -27.0740 -10.7431 -10.7431 -10.4773 -10.4773 -10.4773 -10.4773 -9.0810 -9.0810 0.7023 0.7023 1.7273 1.7273 1.7273 1.7273 5.3869 5.3869 7.8976 7.8976 7.8976 7.8976 7.9134 7.9134 k = 0.0111-0.0064 0.0091 ( 2677 PWs) bands (ev): -27.0740 -27.0740 -10.7432 -10.7432 -10.4774 -10.4774 -10.4773 -10.4773 -9.0805 -9.0805 0.7011 0.7011 1.7246 1.7246 1.7266 1.7266 5.3915 5.3915 7.8957 7.8957 7.9006 7.9006 7.9148 7.9148 k = 0.0222-0.0128 0.0181 ( 2669 PWs) bands (ev): -27.0740 -27.0740 -10.7434 -10.7434 -10.4780 -10.4780 -10.4773 -10.4773 -9.0790 -9.0790 0.6977 0.6977 1.7169 1.7169 1.7247 1.7247 5.4051 5.4051 7.8870 7.8870 7.9095 7.9095 7.9223 7.9223 k = 0.0333-0.0192 0.0272 ( 2669 PWs) bands (ev): -27.0740 -27.0740 -10.7439 -10.7439 -10.4789 -10.4789 -10.4775 -10.4775 -9.0765 -9.0765 0.6920 0.6920 1.7042 1.7042 1.7216 1.7216 5.4276 5.4276 7.8703 7.8703 7.9245 7.9245 7.9372 7.9372 k = 0.0444-0.0257 0.0363 ( 2661 PWs) bands (ev): -27.0739 -27.0739 -10.7444 -10.7444 -10.4802 -10.4802 -10.4776 -10.4776 -9.0731 -9.0731 0.6840 0.6840 1.6869 1.6869 1.7172 1.7172 5.4584 5.4584 7.8467 7.8467 7.9453 7.9453 7.9587 7.9587 k = 0.0556-0.0321 0.0454 ( 2665 PWs) bands (ev): -27.0739 -27.0739 -10.7452 -10.7452 -10.4818 -10.4818 -10.4778 -10.4778 -9.0689 -9.0689 0.6739 0.6739 1.6655 1.6655 1.7117 1.7117 5.4970 5.4970 7.8170 7.8170 7.9720 7.9720 7.9865 7.9865 k = 0.0667-0.0385 0.0544 ( 2665 PWs) bands (ev): -27.0738 -27.0738 -10.7461 -10.7461 -10.4836 -10.4836 -10.4780 -10.4780 -9.0638 -9.0638 0.6615 0.6615 1.6407 1.6407 1.7050 1.7050 5.5429 5.5429 7.7820 7.7820 8.0045 8.0045 8.0205 8.0205 k = 0.0778-0.0449 0.0635 ( 2673 PWs) bands (ev): -27.0738 -27.0738 -10.7471 -10.7471 -10.4857 -10.4857 -10.4783 -10.4783 -9.0580 -9.0580 0.6471 0.6471 1.6128 1.6128 1.6973 1.6973 5.5951 5.5951 7.7422 7.7422 8.0427 8.0427 8.0605 8.0605 k = 0.0889-0.0513 0.0726 ( 2669 PWs) bands (ev): -27.0738 -27.0738 -10.7483 -10.7483 -10.4880 -10.4880 -10.4787 -10.4787 -9.0515 -9.0515 0.6308 0.6308 1.5827 1.5827 1.6885 1.6885 5.6531 5.6531 7.6983 7.6983 8.0866 8.0866 8.1064 8.1064 k = 0.1000-0.0577 0.0816 ( 2669 PWs) bands (ev): -27.0737 -27.0737 -10.7495 -10.7495 -10.4905 -10.4905 -10.4790 -10.4790 -9.0445 -9.0445 0.6125 0.6125 1.5509 1.5509 1.6789 1.6789 5.7160 5.7160 7.6510 7.6510 8.1360 8.1360 8.1581 8.1581 k = 0.1111-0.0642 0.0907 ( 2653 PWs) bands (ev): -27.0736 -27.0736 -10.7509 -10.7509 -10.4931 -10.4931 -10.4794 -10.4794 -9.0370 -9.0370 0.5925 0.5925 1.5180 1.5180 1.6684 1.6684 5.7831 5.7831 7.6010 7.6010 8.1908 8.1908 8.2154 8.2154 k = 0.1222-0.0706 0.0998 ( 2645 PWs) bands (ev): -27.0735 -27.0735 -10.7523 -10.7523 -10.4958 -10.4958 -10.4799 -10.4799 -9.0291 -9.0291 0.5709 0.5709 1.4845 1.4845 1.6571 1.6571 5.8535 5.8535 7.5487 7.5487 8.2510 8.2510 8.2783 8.2783 k = 0.1333-0.0770 0.1089 ( 2637 PWs) bands (ev): -27.0734 -27.0734 -10.7538 -10.7538 -10.4985 -10.4985 -10.4804 -10.4804 -9.0210 -9.0210 0.5480 0.5480 1.4509 1.4509 1.6451 1.6451 5.9267 5.9267 7.4947 7.4947 8.3163 8.3163 8.3465 8.3465 k = 0.1444-0.0834 0.1179 ( 2641 PWs) bands (ev): -27.0733 -27.0733 -10.7553 -10.7553 -10.5012 -10.5012 -10.4809 -10.4809 -9.0127 -9.0127 0.5239 0.5239 1.4176 1.4176 1.6326 1.6326 6.0020 6.0020 7.4396 7.4396 8.3867 8.3867 8.4199 8.4199 k = 0.1556-0.0898 0.1270 ( 2637 PWs) bands (ev): -27.0732 -27.0732 -10.7569 -10.7569 -10.5038 -10.5038 -10.4814 -10.4814 -9.0044 -9.0044 0.4988 0.4988 1.3849 1.3849 1.6196 1.6196 6.0786 6.0786 7.3837 7.3837 8.4619 8.4619 8.4983 8.4983 k = 0.1667-0.0962 0.1361 ( 2637 PWs) bands (ev): -27.0732 -27.0732 -10.7585 -10.7585 -10.5064 -10.5064 -10.4820 -10.4820 -8.9962 -8.9962 0.4731 0.4731 1.3532 1.3532 1.6062 1.6062 6.1562 6.1562 7.3274 7.3274 8.5418 8.5418 8.5816 8.5816 k = 0.1778-0.1026 0.1452 ( 2629 PWs) bands (ev): -27.0730 -27.0730 -10.7600 -10.7600 -10.5089 -10.5089 -10.4826 -10.4826 -8.9880 -8.9880 0.4471 0.4471 1.3225 1.3225 1.5924 1.5924 6.2342 6.2342 7.2711 7.2711 8.6263 8.6263 8.6695 8.6695 k = 0.1889-0.1091 0.1542 ( 2613 PWs) bands (ev): -27.0729 -27.0729 -10.7615 -10.7615 -10.5112 -10.5112 -10.4831 -10.4831 -8.9801 -8.9801 0.4209 0.4209 1.2931 1.2931 1.5784 1.5784 6.3121 6.3121 7.2151 7.2151 8.7151 8.7151 8.7617 8.7617 k = 0.2000-0.1155 0.1633 ( 2613 PWs) bands (ev): -27.0728 -27.0728 -10.7629 -10.7629 -10.5134 -10.5134 -10.4838 -10.4838 -8.9726 -8.9726 0.3948 0.3948 1.2650 1.2650 1.5643 1.5643 6.3895 6.3895 7.1596 7.1596 8.8080 8.8081 8.8576 8.8576 k = 0.2111-0.1219 0.1724 ( 2621 PWs) bands (ev): -27.0727 -27.0727 -10.7643 -10.7643 -10.5154 -10.5154 -10.4844 -10.4844 -8.9654 -8.9654 0.3691 0.3691 1.2383 1.2383 1.5501 1.5501 6.4660 6.4660 7.1048 7.1048 8.9048 8.9048 8.9151 8.9152 k = 0.2222-0.1283 0.1814 ( 2622 PWs) bands (ev): -27.0726 -27.0726 -10.7656 -10.7656 -10.5173 -10.5173 -10.4851 -10.4851 -8.9587 -8.9587 0.3441 0.3441 1.2131 1.2131 1.5359 1.5359 6.5412 6.5412 7.0511 7.0511 8.9438 8.9438 9.0051 9.0051 k = 0.2333-0.1347 0.1905 ( 2622 PWs) bands (ev): -27.0725 -27.0725 -10.7668 -10.7668 -10.5189 -10.5189 -10.4857 -10.4857 -8.9525 -8.9525 0.3200 0.3200 1.1893 1.1893 1.5218 1.5218 6.6147 6.6147 6.9985 6.9985 8.9729 8.9729 9.1086 9.1086 k = 0.2444-0.1411 0.1996 ( 2622 PWs) bands (ev): -27.0724 -27.0724 -10.7679 -10.7679 -10.5203 -10.5203 -10.4864 -10.4864 -8.9469 -8.9469 0.2970 0.2970 1.1670 1.1670 1.5079 1.5079 6.6861 6.6861 6.9473 6.9473 9.0025 9.0025 9.2145 9.2145 k = 0.2556-0.1475 0.2087 ( 2638 PWs) bands (ev): -27.0724 -27.0724 -10.7689 -10.7689 -10.5215 -10.5215 -10.4871 -10.4871 -8.9418 -8.9418 0.2751 0.2751 1.1460 1.1460 1.4942 1.4942 6.7550 6.7550 6.8975 6.8975 9.0327 9.0327 9.3213 9.3213 k = 0.2667-0.1540 0.2177 ( 2638 PWs) bands (ev): -27.0723 -27.0723 -10.7697 -10.7697 -10.5225 -10.5225 -10.4878 -10.4878 -8.9374 -8.9374 0.2547 0.2547 1.1265 1.1265 1.4807 1.4807 6.8209 6.8209 6.8494 6.8494 9.0634 9.0634 9.4244 9.4244 k = 0.2778-0.1604 0.2268 ( 2638 PWs) bands (ev): -27.0722 -27.0722 -10.7704 -10.7704 -10.5233 -10.5233 -10.4884 -10.4884 -8.9336 -8.9336 0.2357 0.2357 1.1084 1.1084 1.4676 1.4676 6.8029 6.8029 6.8834 6.8834 9.0943 9.0943 9.5014 9.5014 k = 0.2889-0.1668 0.2359 ( 2642 PWs) bands (ev): -27.0721 -27.0721 -10.7710 -10.7710 -10.5238 -10.5238 -10.4891 -10.4891 -8.9304 -8.9304 0.2183 0.2183 1.0916 1.0916 1.4549 1.4549 6.7583 6.7583 6.9420 6.9420 9.1254 9.1254 9.5219 9.5219 k = 0.3000-0.1732 0.2449 ( 2626 PWs) bands (ev): -27.0720 -27.0720 -10.7714 -10.7714 -10.5242 -10.5242 -10.4897 -10.4897 -8.9278 -8.9278 0.2024 0.2024 1.0760 1.0760 1.4426 1.4426 6.7156 6.7156 6.9961 6.9961 9.1564 9.1564 9.5156 9.5156 k = 0.3111-0.1796 0.2540 ( 2626 PWs) bands (ev): -27.0719 -27.0719 -10.7718 -10.7718 -10.5243 -10.5243 -10.4904 -10.4904 -8.9258 -8.9258 0.1882 0.1882 1.0618 1.0618 1.4308 1.4308 6.6748 6.6748 7.0453 7.0453 9.1874 9.1874 9.5023 9.5023 k = 0.3222-0.1860 0.2631 ( 2626 PWs) bands (ev): -27.0718 -27.0718 -10.7720 -10.7720 -10.5243 -10.5243 -10.4910 -10.4910 -8.9244 -8.9244 0.1755 0.1755 1.0487 1.0487 1.4195 1.4195 6.6361 6.6361 7.0889 7.0889 9.2180 9.2180 9.4880 9.4880 k = 0.3333-0.1925 0.2722 ( 2626 PWs) bands (ev): -27.0717 -27.0717 -10.7721 -10.7721 -10.5241 -10.5241 -10.4916 -10.4916 -8.9235 -8.9235 0.1643 0.1643 1.0368 1.0368 1.4087 1.4087 6.5994 6.5994 7.1266 7.1266 9.2481 9.2481 9.4761 9.4761 k = 0.3444-0.1989 0.2812 ( 2626 PWs) bands (ev): -27.0716 -27.0716 -10.7722 -10.7722 -10.5237 -10.5237 -10.4922 -10.4922 -8.9231 -8.9231 0.1546 0.1546 1.0260 1.0260 1.3985 1.3985 6.5649 6.5649 7.1581 7.1581 9.2775 9.2775 9.4691 9.4691 k = 0.3556-0.2053 0.2903 ( 2618 PWs) bands (ev): -27.0715 -27.0715 -10.7721 -10.7721 -10.5233 -10.5233 -10.4927 -10.4927 -8.9231 -8.9231 0.1462 0.1462 1.0162 1.0162 1.3890 1.3890 6.5327 6.5327 7.1833 7.1833 9.3060 9.3060 9.4688 9.4688 k = 0.3667-0.2117 0.2994 ( 2622 PWs) bands (ev): -27.0715 -27.0715 -10.7720 -10.7720 -10.5227 -10.5227 -10.4932 -10.4932 -8.9235 -8.9235 0.1391 0.1391 1.0075 1.0075 1.3800 1.3800 6.5027 6.5027 7.2023 7.2023 9.3335 9.3335 9.4764 9.4764 k = 0.3778-0.2181 0.3085 ( 2630 PWs) bands (ev): -27.0714 -27.0714 -10.7719 -10.7719 -10.5220 -10.5220 -10.4937 -10.4937 -8.9242 -8.9242 0.1332 0.1332 0.9998 0.9998 1.3717 1.3717 6.4749 6.4749 7.2153 7.2153 9.3597 9.3597 9.4929 9.4929 k = 0.3889-0.2245 0.3175 ( 2630 PWs) bands (ev): -27.0713 -27.0713 -10.7717 -10.7717 -10.5213 -10.5213 -10.4942 -10.4942 -8.9251 -8.9251 0.1283 0.1283 0.9930 0.9930 1.3641 1.3641 6.4495 6.4495 7.2229 7.2229 9.3845 9.3845 9.5184 9.5184 k = 0.4000-0.2309 0.3266 ( 2606 PWs) bands (ev): -27.0712 -27.0712 -10.7714 -10.7714 -10.5205 -10.5205 -10.4946 -10.4946 -8.9262 -8.9262 0.1244 0.1244 0.9870 0.9870 1.3571 1.3571 6.4264 6.4264 7.2259 7.2259 9.4076 9.4076 9.5530 9.5530 k = 0.4111-0.2374 0.3357 ( 2618 PWs) bands (ev): -27.0712 -27.0712 -10.7712 -10.7712 -10.5197 -10.5197 -10.4950 -10.4950 -8.9274 -8.9274 0.1212 0.1212 0.9819 0.9819 1.3509 1.3509 6.4057 6.4057 7.2251 7.2251 9.4289 9.4289 9.5964 9.5964 k = 0.4222-0.2438 0.3447 ( 2618 PWs) bands (ev): -27.0711 -27.0711 -10.7710 -10.7710 -10.5190 -10.5190 -10.4953 -10.4953 -8.9286 -8.9286 0.1188 0.1188 0.9776 0.9776 1.3454 1.3454 6.3873 6.3873 7.2216 7.2216 9.4481 9.4481 9.6479 9.6479 k = 0.4333-0.2502 0.3538 ( 2618 PWs) bands (ev): -27.0711 -27.0711 -10.7707 -10.7707 -10.5183 -10.5183 -10.4956 -10.4956 -8.9298 -8.9298 0.1169 0.1169 0.9739 0.9739 1.3405 1.3405 6.3714 6.3714 7.2162 7.2162 9.4652 9.4652 9.7069 9.7069 k = 0.4444-0.2566 0.3629 ( 2626 PWs) bands (ev): -27.0711 -27.0711 -10.7705 -10.7705 -10.5176 -10.5176 -10.4959 -10.4959 -8.9309 -8.9309 0.1155 0.1155 0.9709 0.9709 1.3364 1.3364 6.3579 6.3579 7.2100 7.2100 9.4799 9.4799 9.7725 9.7725 k = 0.4556-0.2630 0.3720 ( 2618 PWs) bands (ev): -27.0710 -27.0710 -10.7704 -10.7704 -10.5170 -10.5170 -10.4961 -10.4961 -8.9319 -8.9319 0.1145 0.1145 0.9685 0.9685 1.3331 1.3331 6.3469 6.3469 7.2036 7.2036 9.4922 9.4922 9.8440 9.8440 k = 0.4667-0.2694 0.3810 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7702 -10.7702 -10.5166 -10.5166 -10.4962 -10.4962 -8.9327 -8.9327 0.1138 0.1138 0.9667 0.9667 1.3305 1.3305 6.3383 6.3383 7.1980 7.1980 9.5019 9.5019 9.9201 9.9201 k = 0.4778-0.2758 0.3901 ( 2602 PWs) bands (ev): -27.0709 -27.0709 -10.7701 -10.7701 -10.5162 -10.5162 -10.4963 -10.4963 -8.9333 -8.9333 0.1133 0.1133 0.9655 0.9655 1.3286 1.3286 6.3321 6.3321 7.1935 7.1935 9.5088 9.5088 9.9996 9.9996 k = 0.4889-0.2823 0.3992 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5160 -10.5160 -10.4964 -10.4964 -8.9337 -8.9337 0.1130 0.1130 0.9647 0.9647 1.3275 1.3275 6.3284 6.3284 7.1906 7.1906 9.5131 9.5131 10.0791 10.0791 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5159 -10.5159 -10.4964 -10.4964 -8.9338 -8.9338 0.1130 0.1130 0.9645 0.9645 1.3271 1.3271 6.3272 6.3272 7.1897 7.1897 9.5145 9.5145 10.1315 10.1315 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5159 -10.5159 -10.4964 -10.4964 -8.9338 -8.9338 0.1130 0.1130 0.9645 0.9645 1.3271 1.3271 6.3272 6.3272 7.1897 7.1897 9.5145 9.5145 10.1315 10.1315 k = 0.5000-0.2761 0.4171 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5159 -10.5159 -10.4965 -10.4965 -8.9335 -8.9335 0.1131 0.1131 0.9639 0.9639 1.3259 1.3259 6.3305 6.3305 7.1933 7.1933 9.5162 9.5162 10.1295 10.1295 k = 0.5000-0.2636 0.4260 ( 2598 PWs) bands (ev): -27.0709 -27.0709 -10.7701 -10.7701 -10.5160 -10.5160 -10.4968 -10.4968 -8.9327 -8.9327 0.1133 0.1133 0.9624 0.9624 1.3223 1.3223 6.3406 6.3406 7.2040 7.2040 9.5214 9.5214 10.1235 10.1235 k = 0.5000-0.2510 0.4349 ( 2604 PWs) bands (ev): -27.0709 -27.0709 -10.7703 -10.7703 -10.5161 -10.5161 -10.4974 -10.4974 -8.9313 -8.9313 0.1138 0.1138 0.9599 0.9599 1.3164 1.3164 6.3574 6.3574 7.2217 7.2217 9.5300 9.5300 10.1129 10.1129 k = 0.5000-0.2385 0.4437 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7706 -10.7706 -10.5162 -10.5162 -10.4981 -10.4981 -8.9294 -8.9294 0.1144 0.1144 0.9565 0.9565 1.3082 1.3082 6.3809 6.3809 7.2461 7.2461 9.5421 9.5421 10.0687 10.0687 k = 0.5000-0.2259 0.4526 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7709 -10.7709 -10.5164 -10.5164 -10.4989 -10.4989 -8.9269 -8.9269 0.1151 0.1151 0.9523 0.9523 1.2980 1.2980 6.4108 6.4108 7.2769 7.2769 9.5576 9.5576 9.9920 9.9920 k = 0.5000-0.2134 0.4615 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7713 -10.7713 -10.5166 -10.5166 -10.4999 -10.4999 -8.9241 -8.9241 0.1160 0.1160 0.9475 0.9475 1.2858 1.2858 6.4472 6.4472 7.3137 7.3137 9.5766 9.5766 9.9044 9.9044 k = 0.5000-0.2008 0.4704 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7718 -10.7718 -10.5169 -10.5169 -10.5010 -10.5010 -8.9208 -8.9208 0.1169 0.1169 0.9423 0.9423 1.2719 1.2719 6.4899 6.4899 7.3559 7.3559 9.5991 9.5991 9.8082 9.8082 k = 0.5000-0.1883 0.4792 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7723 -10.7723 -10.5172 -10.5172 -10.5021 -10.5021 -8.9172 -8.9172 0.1179 0.1179 0.9369 0.9369 1.2565 1.2565 6.5387 6.5387 7.4029 7.4029 9.6247 9.6247 9.7050 9.7050 k = 0.5000-0.1757 0.4881 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7729 -10.7729 -10.5175 -10.5175 -10.5033 -10.5033 -8.9134 -8.9134 0.1189 0.1189 0.9314 0.9314 1.2398 1.2398 6.5934 6.5934 7.4540 7.4540 9.5954 9.5954 9.6540 9.6540 k = 0.5000-0.1632 0.4970 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7734 -10.7734 -10.5180 -10.5180 -10.5045 -10.5045 -8.9094 -8.9094 0.1198 0.1198 0.9261 0.9261 1.2220 1.2220 6.6540 6.6540 7.5084 7.5084 9.4817 9.4817 9.6853 9.6853 k = 0.5000-0.1506 0.5059 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7741 -10.7741 -10.5185 -10.5185 -10.5056 -10.5056 -8.9053 -8.9053 0.1207 0.1207 0.9212 0.9212 1.2035 1.2035 6.7201 6.7201 7.5653 7.5653 9.3639 9.3639 9.7182 9.7182 k = 0.5000-0.1381 0.5147 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7747 -10.7747 -10.5191 -10.5191 -10.5067 -10.5067 -8.9011 -8.9011 0.1215 0.1215 0.9169 0.9169 1.1843 1.1843 6.7916 6.7916 7.6238 7.6238 9.2431 9.2431 9.7497 9.7497 k = 0.5000-0.1255 0.5236 ( 2602 PWs) bands (ev): -27.0709 -27.0709 -10.7753 -10.7753 -10.5198 -10.5198 -10.5076 -10.5076 -8.8970 -8.8970 0.1223 0.1223 0.9134 0.9134 1.1650 1.1650 6.8683 6.8683 7.6829 7.6829 9.1200 9.1200 9.7725 9.7725 k = 0.5000-0.1130 0.5325 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7759 -10.7759 -10.5205 -10.5205 -10.5085 -10.5085 -8.8930 -8.8930 0.1229 0.1229 0.9108 0.9108 1.1455 1.1455 6.9499 6.9499 7.7414 7.7414 8.9952 8.9952 9.7756 9.7756 k = 0.5000-0.1004 0.5414 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7765 -10.7765 -10.5213 -10.5213 -10.5092 -10.5092 -8.8892 -8.8892 0.1233 0.1233 0.9093 0.9093 1.1263 1.1263 7.0363 7.0363 7.7984 7.7984 8.8694 8.8694 9.7607 9.7607 k = 0.5000-0.0879 0.5502 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7770 -10.7770 -10.5220 -10.5220 -10.5098 -10.5098 -8.8857 -8.8857 0.1237 0.1237 0.9089 0.9089 1.1076 1.1076 7.1270 7.1270 7.8525 7.8525 8.7432 8.7432 9.7381 9.7381 k = 0.5000-0.0753 0.5591 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7775 -10.7775 -10.5228 -10.5228 -10.5103 -10.5103 -8.8825 -8.8825 0.1239 0.1239 0.9096 0.9096 1.0897 1.0897 7.2220 7.2220 7.9027 7.9027 8.6172 8.6172 9.7137 9.7137 k = 0.5000-0.0628 0.5680 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7780 -10.7780 -10.5235 -10.5235 -10.5107 -10.5107 -8.8797 -8.8797 0.1241 0.1241 0.9113 0.9113 1.0730 1.0730 7.3209 7.3209 7.9477 7.9477 8.4918 8.4918 9.6902 9.6902 k = 0.5000-0.0502 0.5769 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7784 -10.7784 -10.5241 -10.5241 -10.5110 -10.5110 -8.8773 -8.8773 0.1242 0.1242 0.9140 0.9140 1.0579 1.0579 7.4234 7.4234 7.9860 7.9860 8.3679 8.3679 9.6691 9.6691 k = 0.5000-0.0377 0.5857 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7787 -10.7787 -10.5246 -10.5246 -10.5112 -10.5112 -8.8754 -8.8754 0.1242 0.1242 0.9171 0.9171 1.0448 1.0448 7.5288 7.5288 8.0160 8.0160 8.2467 8.2467 9.6516 9.6516 k = 0.5000-0.0251 0.5946 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7789 -10.7789 -10.5249 -10.5249 -10.5113 -10.5113 -8.8740 -8.8740 0.1242 0.1242 0.9201 0.9201 1.0345 1.0345 7.6364 7.6364 8.0325 8.0325 8.1336 8.1336 9.6384 9.6384 k = 0.5000-0.0126 0.6035 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7790 -10.7790 -10.5252 -10.5252 -10.5114 -10.5114 -8.8732 -8.8732 0.1242 0.1242 0.9225 0.9225 1.0279 1.0279 7.7426 7.7426 7.9911 7.9911 8.0756 8.0756 9.6303 9.6303 k = 0.5000-0.0000 0.6124 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5252 -10.5252 -10.5115 -10.5115 -8.8729 -8.8729 0.1242 0.1242 0.9233 0.9233 1.0255 1.0255 7.8139 7.8139 7.9245 7.9245 8.0733 8.0733 9.6275 9.6275 k = 0.5000-0.0000 0.6124 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5252 -10.5252 -10.5115 -10.5115 -8.8729 -8.8729 0.1242 0.1242 0.9233 0.9233 1.0255 1.0255 7.8139 7.8139 7.9245 7.9245 8.0733 8.0733 9.6275 9.6275 k = 0.4922 0.0135 0.6124 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5254 -10.5254 -10.5113 -10.5113 -8.8729 -8.8729 0.1240 0.1240 0.9217 0.9217 1.0281 1.0281 7.7697 7.7697 7.9664 7.9664 8.0760 8.0760 9.6291 9.6291 k = 0.4844 0.0271 0.6124 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7791 -10.7791 -10.5257 -10.5257 -10.5109 -10.5109 -8.8731 -8.8731 0.1235 0.1235 0.9171 0.9171 1.0353 1.0353 7.6946 7.6946 8.0254 8.0254 8.0945 8.0945 9.6332 9.6332 k = 0.4766 0.0406 0.6124 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7791 -10.7791 -10.5263 -10.5263 -10.5102 -10.5102 -8.8733 -8.8733 0.1226 0.1226 0.9104 0.9104 1.0462 1.0462 7.6158 7.6158 8.0482 8.0482 8.1556 8.1556 9.6391 9.6391 k = 0.4688 0.0541 0.6124 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7792 -10.7792 -10.5269 -10.5269 -10.5093 -10.5093 -8.8735 -8.8735 0.1214 0.1214 0.9026 0.9026 1.0595 1.0595 7.5378 7.5378 8.0527 8.0527 8.2377 8.2377 9.6460 9.6460 k = 0.4609 0.0677 0.6124 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7792 -10.7792 -10.5276 -10.5276 -10.5084 -10.5084 -8.8738 -8.8738 0.1200 0.1200 0.8943 0.8943 1.0742 1.0742 7.4625 7.4625 8.0538 8.0538 8.3246 8.3246 9.6535 9.6535 k = 0.4531 0.0812 0.6124 ( 2615 PWs) bands (ev): -27.0710 -27.0710 -10.7793 -10.7793 -10.5284 -10.5284 -10.5074 -10.5074 -8.8741 -8.8741 0.1185 0.1185 0.8861 0.8861 1.0896 1.0896 7.3908 7.3908 8.0541 8.0541 8.4131 8.4131 9.6612 9.6612 k = 0.4453 0.0947 0.6124 ( 2617 PWs) bands (ev): -27.0710 -27.0710 -10.7793 -10.7793 -10.5291 -10.5291 -10.5064 -10.5064 -8.8744 -8.8744 0.1169 0.1169 0.8782 0.8782 1.1051 1.1051 7.3237 7.3237 8.0542 8.0542 8.5016 8.5016 9.6689 9.6689 k = 0.4375 0.1083 0.6124 ( 2627 PWs) bands (ev): -27.0710 -27.0710 -10.7794 -10.7794 -10.5299 -10.5299 -10.5055 -10.5055 -8.8747 -8.8747 0.1152 0.1152 0.8708 0.8708 1.1203 1.1203 7.2619 7.2619 8.0544 8.0544 8.5890 8.5890 9.6764 9.6764 k = 0.4297 0.1218 0.6124 ( 2623 PWs) bands (ev): -27.0710 -27.0710 -10.7795 -10.7795 -10.5305 -10.5305 -10.5045 -10.5045 -8.8750 -8.8750 0.1136 0.1136 0.8641 0.8641 1.1347 1.1347 7.2059 7.2059 8.0547 8.0547 8.6742 8.6742 9.6835 9.6835 k = 0.4219 0.1353 0.6124 ( 2621 PWs) bands (ev): -27.0710 -27.0710 -10.7795 -10.7795 -10.5311 -10.5311 -10.5037 -10.5037 -8.8753 -8.8753 0.1121 0.1121 0.8581 0.8581 1.1479 1.1479 7.1563 7.1563 8.0552 8.0552 8.7558 8.7558 9.6902 9.6902 k = 0.4141 0.1488 0.6124 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7796 -10.7796 -10.5316 -10.5316 -10.5029 -10.5029 -8.8756 -8.8756 0.1108 0.1108 0.8530 0.8530 1.1597 1.1597 7.1135 7.1135 8.0557 8.0557 8.8320 8.8320 9.6964 9.6964 k = 0.4062 0.1624 0.6124 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7796 -10.7796 -10.5320 -10.5320 -10.5023 -10.5023 -8.8758 -8.8758 0.1096 0.1096 0.8487 0.8487 1.1697 1.1697 7.0780 7.0780 8.0563 8.0563 8.9005 8.9005 9.7018 9.7018 k = 0.3984 0.1759 0.6124 ( 2607 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5324 -10.5324 -10.5018 -10.5018 -8.8760 -8.8760 0.1086 0.1086 0.8454 0.8454 1.1777 1.1777 7.0500 7.0500 8.0568 8.0568 8.9587 8.9587 9.7065 9.7065 k = 0.3906 0.1894 0.6124 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5326 -10.5326 -10.5015 -10.5015 -8.8761 -8.8761 0.1079 0.1079 0.8430 0.8430 1.1836 1.1836 7.0299 7.0299 8.0572 8.0572 9.0036 9.0036 9.7100 9.7100 k = 0.3828 0.2030 0.6124 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8762 -8.8762 0.1075 0.1075 0.8415 0.8415 1.1872 1.1872 7.0177 7.0177 8.0575 8.0575 9.0321 9.0321 9.7123 9.7123 k = 0.3750 0.2165 0.6124 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.3750 0.2165 0.6124 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.3672 0.2120 0.5996 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7808 -10.7808 -10.5350 -10.5350 -10.5006 -10.5006 -8.8712 -8.8712 0.1034 0.1034 0.8321 0.8321 1.1849 1.1849 7.0835 7.0835 8.1427 8.1427 8.9567 8.9567 9.6813 9.6814 k = 0.3594 0.2075 0.5869 ( 2614 PWs) bands (ev): -27.0711 -27.0711 -10.7819 -10.7819 -10.5371 -10.5371 -10.4999 -10.4999 -8.8664 -8.8664 0.0988 0.0988 0.8247 0.8247 1.1828 1.1828 7.1544 7.1544 8.2223 8.2223 8.8736 8.8736 9.6561 9.6561 k = 0.3516 0.2030 0.5741 ( 2610 PWs) bands (ev): -27.0711 -27.0711 -10.7830 -10.7830 -10.5391 -10.5391 -10.4992 -10.4992 -8.8618 -8.8618 0.0937 0.0937 0.8190 0.8190 1.1820 1.1820 7.2259 7.2259 8.2932 8.2932 8.7931 8.7931 9.6396 9.6396 k = 0.3438 0.1985 0.5613 ( 2612 PWs) bands (ev): -27.0711 -27.0711 -10.7841 -10.7841 -10.5410 -10.5410 -10.4985 -10.4985 -8.8575 -8.8575 0.0882 0.0882 0.8153 0.8153 1.1827 1.1827 7.2975 7.2975 8.3517 8.3517 8.7159 8.7159 9.6346 9.6346 k = 0.3359 0.1940 0.5486 ( 2612 PWs) bands (ev): -27.0711 -27.0711 -10.7851 -10.7851 -10.5427 -10.5427 -10.4977 -10.4977 -8.8537 -8.8537 0.0826 0.0826 0.8135 0.8135 1.1847 1.1847 7.3683 7.3683 8.3940 8.3940 8.6437 8.6437 9.6429 9.6429 k = 0.3281 0.1894 0.5358 ( 2612 PWs) bands (ev): -27.0711 -27.0711 -10.7861 -10.7861 -10.5443 -10.5443 -10.4969 -10.4969 -8.8503 -8.8503 0.0770 0.0770 0.8138 0.8138 1.1880 1.1880 7.4374 7.4374 8.4153 8.4153 8.5803 8.5803 9.6651 9.6651 k = 0.3203 0.1849 0.5231 ( 2612 PWs) bands (ev): -27.0712 -27.0712 -10.7870 -10.7870 -10.5457 -10.5457 -10.4961 -10.4961 -8.8473 -8.8473 0.0718 0.0718 0.8160 0.8160 1.1925 1.1925 7.5033 7.5033 8.4079 8.4079 8.5341 8.5341 9.7004 9.7004 k = 0.3125 0.1804 0.5103 ( 2618 PWs) bands (ev): -27.0712 -27.0712 -10.7878 -10.7878 -10.5469 -10.5469 -10.4952 -10.4952 -8.8450 -8.8450 0.0671 0.0671 0.8201 0.8201 1.1984 1.1984 7.5640 7.5640 8.3697 8.3697 8.5101 8.5101 9.7451 9.7453 k = 0.3047 0.1759 0.4976 ( 2618 PWs) bands (ev): -27.0713 -27.0713 -10.7885 -10.7885 -10.5479 -10.5479 -10.4944 -10.4944 -8.8432 -8.8432 0.0632 0.0632 0.8261 0.8261 1.2054 1.2054 7.6171 7.6171 8.3160 8.3160 8.4975 8.4975 9.6723 9.6723 k = 0.2969 0.1714 0.4848 ( 2614 PWs) bands (ev): -27.0713 -27.0713 -10.7891 -10.7891 -10.5487 -10.5487 -10.4936 -10.4936 -8.8421 -8.8421 0.0604 0.0604 0.8338 0.8338 1.2137 1.2137 7.6593 7.6593 8.2584 8.2584 8.4901 8.4901 9.5929 9.5929 k = 0.2891 0.1669 0.4720 ( 2606 PWs) bands (ev): -27.0713 -27.0713 -10.7895 -10.7895 -10.5493 -10.5493 -10.4927 -10.4927 -8.8416 -8.8416 0.0589 0.0589 0.8431 0.8431 1.2231 1.2231 7.6873 7.6873 8.2010 8.2010 8.4891 8.4891 9.5142 9.5142 k = 0.2812 0.1624 0.4593 ( 2620 PWs) bands (ev): -27.0714 -27.0714 -10.7898 -10.7898 -10.5497 -10.5497 -10.4919 -10.4919 -8.8418 -8.8418 0.0589 0.0589 0.8540 0.8540 1.2337 1.2337 7.6984 7.6984 8.1452 8.1452 8.4974 8.4974 9.4362 9.4362 k = 0.2734 0.1579 0.4465 ( 2620 PWs) bands (ev): -27.0715 -27.0715 -10.7899 -10.7899 -10.5499 -10.5499 -10.4911 -10.4911 -8.8427 -8.8427 0.0606 0.0606 0.8662 0.8662 1.2453 1.2453 7.6913 7.6913 8.0915 8.0915 8.5169 8.5169 9.3593 9.3593 k = 0.2656 0.1534 0.4338 ( 2618 PWs) bands (ev): -27.0715 -27.0715 -10.7899 -10.7899 -10.5498 -10.5498 -10.4902 -10.4902 -8.8443 -8.8443 0.0642 0.0642 0.8797 0.8797 1.2581 1.2581 7.6671 7.6671 8.0399 8.0399 8.5468 8.5468 9.2835 9.2835 k = 0.2578 0.1488 0.4210 ( 2630 PWs) bands (ev): -27.0716 -27.0716 -10.7897 -10.7897 -10.5495 -10.5495 -10.4894 -10.4894 -8.8467 -8.8467 0.0697 0.0697 0.8944 0.8944 1.2717 1.2717 7.6284 7.6284 7.9906 7.9906 8.5846 8.5846 9.2089 9.2089 k = 0.2500 0.1443 0.4082 ( 2622 PWs) bands (ev): -27.0717 -27.0717 -10.7892 -10.7892 -10.5490 -10.5490 -10.4887 -10.4887 -8.8498 -8.8498 0.0772 0.0772 0.9103 0.9103 1.2864 1.2864 7.5778 7.5778 7.9440 7.9440 8.6268 8.6268 9.1358 9.1358 k = 0.2422 0.1398 0.3955 ( 2630 PWs) bands (ev): -27.0718 -27.0718 -10.7886 -10.7886 -10.5484 -10.5484 -10.4879 -10.4879 -8.8537 -8.8537 0.0869 0.0869 0.9273 0.9273 1.3018 1.3018 7.5181 7.5181 7.9004 7.9004 8.6700 8.6700 9.0643 9.0643 k = 0.2344 0.1353 0.3827 ( 2630 PWs) bands (ev): -27.0719 -27.0719 -10.7878 -10.7878 -10.5474 -10.5474 -10.4872 -10.4872 -8.8582 -8.8582 0.0988 0.0988 0.9454 0.9454 1.3181 1.3181 7.4514 7.4514 7.8601 7.8601 8.7110 8.7110 8.9943 8.9943 k = 0.2266 0.1308 0.3700 ( 2626 PWs) bands (ev): -27.0719 -27.0719 -10.7869 -10.7869 -10.5463 -10.5463 -10.4864 -10.4864 -8.8635 -8.8635 0.1127 0.1127 0.9645 0.9645 1.3350 1.3350 7.3792 7.3792 7.8233 7.8233 8.7473 8.7473 8.9263 8.9263 k = 0.2188 0.1263 0.3572 ( 2626 PWs) bands (ev): -27.0720 -27.0720 -10.7857 -10.7857 -10.5450 -10.5450 -10.4857 -10.4857 -8.8695 -8.8695 0.1288 0.1288 0.9846 0.9846 1.3526 1.3526 7.3027 7.3027 7.7902 7.7902 8.7767 8.7767 8.8604 8.8604 k = 0.2109 0.1218 0.3445 ( 2624 PWs) bands (ev): -27.0721 -27.0721 -10.7844 -10.7844 -10.5434 -10.5434 -10.4851 -10.4851 -8.8761 -8.8761 0.1469 0.1469 1.0058 1.0058 1.3707 1.3707 7.2230 7.2230 7.7607 7.7607 8.7870 8.7870 8.8077 8.8077 k = 0.2031 0.1173 0.3317 ( 2624 PWs) bands (ev): -27.0722 -27.0722 -10.7829 -10.7829 -10.5417 -10.5417 -10.4844 -10.4844 -8.8833 -8.8833 0.1670 0.1670 1.0279 1.0279 1.3891 1.3891 7.1407 7.1407 7.7350 7.7350 8.7307 8.7307 8.8150 8.8150 k = 0.1953 0.1128 0.3189 ( 2623 PWs) bands (ev): -27.0722 -27.0722 -10.7812 -10.7812 -10.5397 -10.5397 -10.4838 -10.4838 -8.8911 -8.8911 0.1890 0.1890 1.0511 1.0511 1.4079 1.4079 7.0565 7.0565 7.7131 7.7131 8.6705 8.6705 8.8194 8.8194 k = 0.1875 0.1083 0.3062 ( 2627 PWs) bands (ev): -27.0723 -27.0723 -10.7794 -10.7794 -10.5376 -10.5376 -10.4833 -10.4833 -8.8994 -8.8994 0.2126 0.2126 1.0754 1.0754 1.4269 1.4269 6.9707 6.9707 7.6948 7.6948 8.6121 8.6121 8.8157 8.8157 k = 0.1797 0.1037 0.2934 ( 2625 PWs) bands (ev): -27.0724 -27.0724 -10.7775 -10.7775 -10.5353 -10.5353 -10.4827 -10.4827 -8.9082 -8.9082 0.2377 0.2377 1.1007 1.1007 1.4461 1.4461 6.8838 6.8838 7.6802 7.6802 8.5556 8.5556 8.8040 8.8040 k = 0.1719 0.0992 0.2807 ( 2625 PWs) bands (ev): -27.0725 -27.0725 -10.7755 -10.7755 -10.5328 -10.5328 -10.4822 -10.4822 -8.9174 -8.9174 0.2642 0.2642 1.1272 1.1272 1.4652 1.4652 6.7962 6.7962 7.6693 7.6693 8.5013 8.5013 8.7850 8.7850 k = 0.1641 0.0947 0.2679 ( 2627 PWs) bands (ev): -27.0726 -27.0726 -10.7735 -10.7735 -10.5301 -10.5301 -10.4817 -10.4817 -8.9270 -8.9270 0.2917 0.2917 1.1547 1.1547 1.4843 1.4843 6.7080 6.7080 7.6619 7.6619 8.4492 8.4492 8.7592 8.7592 k = 0.1562 0.0902 0.2552 ( 2631 PWs) bands (ev): -27.0727 -27.0727 -10.7713 -10.7713 -10.5273 -10.5273 -10.4812 -10.4812 -8.9369 -8.9369 0.3201 0.3201 1.1834 1.1834 1.5032 1.5032 6.6195 6.6195 7.6580 7.6580 8.3992 8.3992 8.7271 8.7271 k = 0.1484 0.0857 0.2424 ( 2623 PWs) bands (ev): -27.0728 -27.0728 -10.7691 -10.7691 -10.5243 -10.5243 -10.4808 -10.4808 -8.9470 -8.9470 0.3491 0.3491 1.2132 1.2132 1.5219 1.5219 6.5311 6.5311 7.6574 7.6574 8.3515 8.3515 8.6890 8.6890 k = 0.1406 0.0812 0.2296 ( 2623 PWs) bands (ev): -27.0729 -27.0729 -10.7670 -10.7670 -10.5212 -10.5212 -10.4804 -10.4804 -8.9573 -8.9573 0.3784 0.3784 1.2440 1.2440 1.5402 1.5402 6.4429 6.4429 7.6600 7.6600 8.3061 8.3061 8.6453 8.6453 k = 0.1328 0.0767 0.2169 ( 2623 PWs) bands (ev): -27.0730 -27.0730 -10.7648 -10.7648 -10.5180 -10.5180 -10.4800 -10.4800 -8.9676 -8.9676 0.4077 0.4077 1.2760 1.2760 1.5580 1.5580 6.3552 6.3552 7.6656 7.6656 8.2631 8.2631 8.5965 8.5965 k = 0.1250 0.0722 0.2041 ( 2635 PWs) bands (ev): -27.0731 -27.0731 -10.7626 -10.7626 -10.5147 -10.5147 -10.4797 -10.4797 -8.9780 -8.9780 0.4368 0.4368 1.3089 1.3089 1.5754 1.5754 6.2684 6.2684 7.6741 7.6741 8.2223 8.2223 8.5431 8.5431 k = 0.1172 0.0677 0.1914 ( 2631 PWs) bands (ev): -27.0732 -27.0732 -10.7605 -10.7605 -10.5113 -10.5113 -10.4794 -10.4794 -8.9882 -8.9882 0.4654 0.4654 1.3428 1.3428 1.5921 1.5921 6.1828 6.1828 7.6851 7.6851 8.1840 8.1840 8.4861 8.4861 k = 0.1094 0.0631 0.1786 ( 2631 PWs) bands (ev): -27.0732 -27.0732 -10.7585 -10.7585 -10.5080 -10.5080 -10.4791 -10.4791 -8.9983 -8.9983 0.4931 0.4931 1.3773 1.3773 1.6082 1.6082 6.0988 6.0988 7.6985 7.6985 8.1480 8.1480 8.4267 8.4267 k = 0.1016 0.0586 0.1659 ( 2635 PWs) bands (ev): -27.0733 -27.0733 -10.7565 -10.7565 -10.5046 -10.5046 -10.4788 -10.4788 -9.0081 -9.0081 0.5198 0.5198 1.4123 1.4123 1.6235 1.6235 6.0167 6.0167 7.7139 7.7139 8.1144 8.1144 8.3663 8.3663 k = 0.0938 0.0541 0.1531 ( 2635 PWs) bands (ev): -27.0734 -27.0734 -10.7546 -10.7546 -10.5013 -10.5013 -10.4786 -10.4786 -9.0177 -9.0177 0.5453 0.5453 1.4476 1.4476 1.6379 1.6379 5.9370 5.9370 7.7310 7.7310 8.0832 8.0832 8.3062 8.3062 k = 0.0859 0.0496 0.1403 ( 2653 PWs) bands (ev): -27.0735 -27.0735 -10.7529 -10.7529 -10.4980 -10.4980 -10.4783 -10.4783 -9.0268 -9.0268 0.5692 0.5692 1.4828 1.4828 1.6515 1.6515 5.8603 5.8603 7.7494 7.7494 8.0545 8.0545 8.2478 8.2478 k = 0.0781 0.0451 0.1276 ( 2661 PWs) bands (ev): -27.0736 -27.0736 -10.7513 -10.7513 -10.4949 -10.4949 -10.4781 -10.4781 -9.0354 -9.0354 0.5916 0.5916 1.5175 1.5175 1.6641 1.6641 5.7872 5.7872 7.7686 7.7686 8.0283 8.0283 8.1921 8.1921 k = 0.0703 0.0406 0.1148 ( 2669 PWs) bands (ev): -27.0737 -27.0737 -10.7498 -10.7498 -10.4919 -10.4919 -10.4780 -10.4780 -9.0435 -9.0435 0.6121 0.6121 1.5512 1.5512 1.6757 1.6757 5.7182 5.7182 7.7883 7.7883 8.0045 8.0045 8.1400 8.1400 k = 0.0625 0.0361 0.1021 ( 2665 PWs) bands (ev): -27.0738 -27.0738 -10.7484 -10.7484 -10.4891 -10.4891 -10.4778 -10.4778 -9.0510 -9.0510 0.6307 0.6307 1.5836 1.5836 1.6863 1.6863 5.6539 5.6539 7.8079 7.8079 7.9831 7.9831 8.0922 8.0922 k = 0.0547 0.0316 0.0893 ( 2671 PWs) bands (ev): -27.0738 -27.0738 -10.7472 -10.7472 -10.4865 -10.4865 -10.4777 -10.4777 -9.0577 -9.0577 0.6472 0.6472 1.6139 1.6139 1.6957 1.6957 5.5951 5.5951 7.8269 7.8269 7.9642 7.9642 8.0491 8.0491 k = 0.0469 0.0271 0.0765 ( 2667 PWs) bands (ev): -27.0739 -27.0739 -10.7461 -10.7461 -10.4841 -10.4841 -10.4776 -10.4776 -9.0637 -9.0637 0.6617 0.6617 1.6418 1.6418 1.7039 1.7039 5.5424 5.5424 7.8447 7.8447 7.9478 7.9478 8.0113 8.0113 k = 0.0391 0.0226 0.0638 ( 2663 PWs) bands (ev): -27.0739 -27.0739 -10.7452 -10.7452 -10.4821 -10.4821 -10.4775 -10.4775 -9.0688 -9.0688 0.6740 0.6740 1.6665 1.6665 1.7110 1.7110 5.4964 5.4964 7.8609 7.8609 7.9339 7.9339 7.9791 7.9791 k = 0.0312 0.0180 0.0510 ( 2661 PWs) bands (ev): -27.0739 -27.0739 -10.7444 -10.7444 -10.4804 -10.4804 -10.4774 -10.4774 -9.0731 -9.0731 0.6842 0.6842 1.6876 1.6876 1.7168 1.7168 5.4579 5.4579 7.8748 7.8748 7.9223 7.9223 7.9527 7.9527 k = 0.0234 0.0135 0.0383 ( 2661 PWs) bands (ev): -27.0739 -27.0739 -10.7438 -10.7438 -10.4790 -10.4790 -10.4773 -10.4773 -9.0765 -9.0765 0.6921 0.6921 1.7046 1.7046 1.7214 1.7214 5.4272 5.4272 7.8858 7.8858 7.9129 7.9129 7.9328 7.9328 k = 0.0156 0.0090 0.0255 ( 2665 PWs) bands (ev): -27.0740 -27.0740 -10.7434 -10.7434 -10.4780 -10.4780 -10.4773 -10.4773 -9.0790 -9.0790 0.6977 0.6977 1.7171 1.7171 1.7246 1.7246 5.4050 5.4050 7.8933 7.8933 7.9053 7.9053 7.9201 7.9201 k = 0.0078 0.0045 0.0128 ( 2673 PWs) bands (ev): -27.0740 -27.0740 -10.7432 -10.7432 -10.4774 -10.4774 -10.4773 -10.4773 -9.0805 -9.0805 0.7011 0.7011 1.7247 1.7247 1.7266 1.7266 5.3915 5.3915 7.8968 7.8968 7.8997 7.8997 7.9145 7.9145 k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -27.0740 -27.0740 -10.7431 -10.7431 -10.4773 -10.4773 -10.4773 -10.4773 -9.0810 -9.0810 0.7023 0.7023 1.7273 1.7273 1.7273 1.7273 5.3869 5.3869 7.8976 7.8976 7.8976 7.8976 7.9134 7.9134 k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -27.0740 -27.0740 -10.7431 -10.7431 -10.4773 -10.4773 -10.4773 -10.4773 -9.0810 -9.0810 0.7023 0.7023 1.7273 1.7273 1.7273 1.7273 5.3869 5.3869 7.8976 7.8976 7.8976 7.8976 7.9134 7.9134 k = 0.0128 0.0074 0.0052 ( 2673 PWs) bands (ev): -27.0740 -27.0740 -10.7432 -10.7432 -10.4774 -10.4774 -10.4773 -10.4773 -9.0805 -9.0805 0.7011 0.7011 1.7247 1.7247 1.7266 1.7266 5.3915 5.3915 7.8972 7.8972 7.8995 7.8995 7.9144 7.9144 k = 0.0256 0.0148 0.0105 ( 2667 PWs) bands (ev): -27.0740 -27.0740 -10.7434 -10.7434 -10.4781 -10.4781 -10.4773 -10.4773 -9.0790 -9.0790 0.6977 0.6977 1.7170 1.7170 1.7246 1.7246 5.4051 5.4051 7.8952 7.8952 7.9051 7.9051 7.9184 7.9184 k = 0.0385 0.0222 0.0157 ( 2661 PWs) bands (ev): -27.0739 -27.0739 -10.7438 -10.7438 -10.4791 -10.4791 -10.4773 -10.4773 -9.0765 -9.0765 0.6920 0.6920 1.7045 1.7045 1.7212 1.7212 5.4276 5.4276 7.8906 7.8906 7.9144 7.9144 7.9266 7.9266 k = 0.0513 0.0296 0.0209 ( 2661 PWs) bands (ev): -27.0739 -27.0739 -10.7444 -10.7444 -10.4805 -10.4805 -10.4773 -10.4773 -9.0730 -9.0730 0.6840 0.6840 1.6873 1.6873 1.7166 1.7166 5.4586 5.4586 7.8837 7.8837 7.9274 7.9274 7.9389 7.9389 k = 0.0641 0.0370 0.0262 ( 2664 PWs) bands (ev): -27.0739 -27.0739 -10.7452 -10.7452 -10.4823 -10.4823 -10.4773 -10.4773 -9.0687 -9.0687 0.6737 0.6737 1.6659 1.6659 1.7107 1.7107 5.4976 5.4976 7.8752 7.8752 7.9440 7.9440 7.9551 7.9551 k = 0.0769 0.0444 0.0314 ( 2667 PWs) bands (ev): -27.0739 -27.0739 -10.7462 -10.7462 -10.4844 -10.4844 -10.4774 -10.4774 -9.0634 -9.0634 0.6612 0.6612 1.6407 1.6407 1.7036 1.7036 5.5441 5.5441 7.8656 7.8656 7.9641 7.9641 7.9748 7.9748 k = 0.0897 0.0518 0.0366 ( 2667 PWs) bands (ev): -27.0738 -27.0738 -10.7473 -10.7473 -10.4868 -10.4868 -10.4774 -10.4774 -9.0573 -9.0573 0.6465 0.6465 1.6124 1.6124 1.6954 1.6954 5.5974 5.5974 7.8556 7.8556 7.9876 7.9876 7.9981 7.9981 k = 0.1026 0.0592 0.0419 ( 2661 PWs) bands (ev): -27.0737 -27.0737 -10.7485 -10.7485 -10.4895 -10.4895 -10.4775 -10.4775 -9.0504 -9.0504 0.6295 0.6295 1.5813 1.5813 1.6861 1.6861 5.6567 5.6567 7.8459 7.8459 8.0144 8.0144 8.0246 8.0246 k = 0.1154 0.0666 0.0471 ( 2667 PWs) bands (ev): -27.0737 -27.0737 -10.7500 -10.7500 -10.4925 -10.4925 -10.4776 -10.4776 -9.0427 -9.0427 0.6105 0.6105 1.5481 1.5481 1.6758 1.6758 5.7213 5.7213 7.8371 7.8371 8.0444 8.0444 8.0544 8.0544 k = 0.1282 0.0740 0.0523 ( 2655 PWs) bands (ev): -27.0736 -27.0736 -10.7515 -10.7515 -10.4957 -10.4957 -10.4777 -10.4777 -9.0343 -9.0343 0.5893 0.5893 1.5133 1.5133 1.6646 1.6646 5.7904 5.7904 7.8300 7.8300 8.0773 8.0773 8.0872 8.0872 k = 0.1410 0.0814 0.0576 ( 2655 PWs) bands (ev): -27.0735 -27.0735 -10.7533 -10.7533 -10.4991 -10.4991 -10.4777 -10.4777 -9.0253 -9.0253 0.5661 0.5661 1.4774 1.4774 1.6526 1.6526 5.8629 5.8629 7.8252 7.8252 8.1131 8.1131 8.1230 8.1230 k = 0.1538 0.0888 0.0628 ( 2643 PWs) bands (ev): -27.0734 -27.0734 -10.7552 -10.7552 -10.5026 -10.5026 -10.4778 -10.4778 -9.0158 -9.0158 0.5410 0.5410 1.4410 1.4410 1.6399 1.6399 5.9381 5.9381 7.8236 7.8236 8.1517 8.1517 8.1615 8.1615 k = 0.1667 0.0962 0.0680 ( 2644 PWs) bands (ev): -27.0734 -27.0734 -10.7572 -10.7572 -10.5062 -10.5062 -10.4779 -10.4779 -9.0057 -9.0057 0.5141 0.5141 1.4043 1.4043 1.6265 1.6265 6.0149 6.0149 7.8258 7.8258 8.1928 8.1928 8.2028 8.2028 k = 0.1795 0.1036 0.0733 ( 2632 PWs) bands (ev): -27.0732 -27.0732 -10.7593 -10.7593 -10.5099 -10.5099 -10.4780 -10.4780 -8.9952 -8.9952 0.4856 0.4856 1.3680 1.3680 1.6127 1.6127 6.0922 6.0922 7.8328 7.8328 8.2364 8.2364 8.2465 8.2465 k = 0.1923 0.1110 0.0785 ( 2632 PWs) bands (ev): -27.0732 -27.0732 -10.7616 -10.7616 -10.5136 -10.5136 -10.4781 -10.4781 -8.9843 -8.9843 0.4555 0.4555 1.3321 1.3321 1.5984 1.5984 6.1691 6.1691 7.8452 7.8452 8.2824 8.2824 8.2926 8.2926 k = 0.2051 0.1184 0.0837 ( 2632 PWs) bands (ev): -27.0731 -27.0731 -10.7641 -10.7641 -10.5173 -10.5173 -10.4782 -10.4782 -8.9732 -8.9732 0.4241 0.4241 1.2972 1.2972 1.5838 1.5838 6.2445 6.2445 7.8638 7.8638 8.3304 8.3304 8.3409 8.3409 k = 0.2179 0.1258 0.0890 ( 2632 PWs) bands (ev): -27.0730 -27.0730 -10.7666 -10.7666 -10.5210 -10.5210 -10.4783 -10.4783 -8.9619 -8.9619 0.3917 0.3917 1.2632 1.2632 1.5690 1.5690 6.3174 6.3174 7.8893 7.8893 8.3806 8.3806 8.3913 8.3913 k = 0.2308 0.1332 0.0942 ( 2632 PWs) bands (ev): -27.0729 -27.0729 -10.7692 -10.7692 -10.5247 -10.5247 -10.4784 -10.4784 -8.9504 -8.9504 0.3583 0.3583 1.2306 1.2306 1.5540 1.5540 6.3868 6.3868 7.9222 7.9222 8.4327 8.4327 8.4437 8.4437 k = 0.2436 0.1406 0.0994 ( 2632 PWs) bands (ev): -27.0728 -27.0728 -10.7718 -10.7718 -10.5282 -10.5282 -10.4785 -10.4785 -8.9389 -8.9389 0.3244 0.3244 1.1993 1.1993 1.5391 1.5391 6.4520 6.4520 7.9630 7.9630 8.4866 8.4866 8.4980 8.4980 k = 0.2564 0.1480 0.1047 ( 2632 PWs) bands (ev): -27.0727 -27.0727 -10.7746 -10.7746 -10.5317 -10.5317 -10.4787 -10.4787 -8.9274 -8.9274 0.2901 0.2901 1.1694 1.1694 1.5242 1.5242 6.5122 6.5122 8.0117 8.0117 8.5423 8.5423 8.5539 8.5539 k = 0.2692 0.1554 0.1099 ( 2632 PWs) bands (ev): -27.0726 -27.0726 -10.7773 -10.7773 -10.5350 -10.5350 -10.4788 -10.4788 -8.9160 -8.9160 0.2558 0.2558 1.1411 1.1411 1.5095 1.5095 6.5672 6.5672 8.0682 8.0682 8.5995 8.5995 8.6115 8.6115 k = 0.2821 0.1628 0.1151 ( 2623 PWs) bands (ev): -27.0725 -27.0725 -10.7801 -10.7801 -10.5382 -10.5382 -10.4789 -10.4789 -8.9047 -8.9047 0.2216 0.2216 1.1144 1.1144 1.4951 1.4951 6.6169 6.6169 8.1320 8.1320 8.6583 8.6583 8.6706 8.6706 k = 0.2949 0.1702 0.1204 ( 2629 PWs) bands (ev): -27.0725 -27.0725 -10.7829 -10.7829 -10.5412 -10.5412 -10.4790 -10.4790 -8.8937 -8.8937 0.1879 0.1879 1.0893 1.0893 1.4810 1.4810 6.6613 6.6613 8.2023 8.2023 8.7184 8.7184 8.7310 8.7310 k = 0.3077 0.1776 0.1256 ( 2635 PWs) bands (ev): -27.0724 -27.0724 -10.7856 -10.7856 -10.5441 -10.5441 -10.4791 -10.4791 -8.8829 -8.8829 0.1549 0.1549 1.0657 1.0657 1.4674 1.4674 6.7007 6.7007 8.2780 8.2780 8.7797 8.7797 8.7926 8.7926 k = 0.3205 0.1850 0.1308 ( 2629 PWs) bands (ev): -27.0723 -27.0723 -10.7883 -10.7883 -10.5468 -10.5468 -10.4792 -10.4792 -8.8725 -8.8725 0.1229 0.1229 1.0437 1.0437 1.4543 1.4543 6.7355 6.7355 8.3578 8.3578 8.8422 8.8422 8.8553 8.8553 k = 0.3333 0.1925 0.1361 ( 2617 PWs) bands (ev): -27.0722 -27.0722 -10.7909 -10.7909 -10.5493 -10.5493 -10.4793 -10.4793 -8.8626 -8.8626 0.0921 0.0921 1.0234 1.0234 1.4418 1.4418 6.7663 6.7663 8.4404 8.4404 8.9056 8.9056 8.9189 8.9189 k = 0.3462 0.1999 0.1413 ( 2617 PWs) bands (ev): -27.0721 -27.0721 -10.7934 -10.7934 -10.5516 -10.5516 -10.4794 -10.4794 -8.8531 -8.8531 0.0627 0.0627 1.0045 1.0045 1.4299 1.4299 6.7934 6.7934 8.5242 8.5242 8.9697 8.9697 8.9832 8.9832 k = 0.3590 0.2073 0.1466 ( 2611 PWs) bands (ev): -27.0720 -27.0720 -10.7958 -10.7958 -10.5538 -10.5538 -10.4794 -10.4794 -8.8442 -8.8442 0.0349 0.0349 0.9873 0.9873 1.4187 1.4187 6.8174 6.8174 8.6075 8.6075 9.0343 9.0343 9.0480 9.0480 k = 0.3718 0.2147 0.1518 ( 2611 PWs) bands (ev): -27.0720 -27.0720 -10.7981 -10.7981 -10.5557 -10.5557 -10.4795 -10.4795 -8.8358 -8.8358 0.0090 0.0090 0.9715 0.9715 1.4083 1.4083 6.8386 6.8386 8.6887 8.6887 9.0991 9.0991 9.1128 9.1128 k = 0.3846 0.2221 0.1570 ( 2605 PWs) bands (ev): -27.0719 -27.0719 -10.8002 -10.8002 -10.5575 -10.5575 -10.4796 -10.4796 -8.8281 -8.8281 -0.0150 -0.0150 0.9574 0.9574 1.3988 1.3988 6.8572 6.8572 8.7663 8.7663 9.1636 9.1636 9.1775 9.1775 k = 0.3974 0.2295 0.1623 ( 2599 PWs) bands (ev): -27.0718 -27.0718 -10.8021 -10.8021 -10.5590 -10.5590 -10.4797 -10.4797 -8.8211 -8.8211 -0.0369 -0.0369 0.9447 0.9447 1.3901 1.3901 6.8736 6.8736 8.8387 8.8387 9.2275 9.2275 9.2414 9.2414 k = 0.4103 0.2369 0.1675 ( 2602 PWs) bands (ev): -27.0718 -27.0718 -10.8039 -10.8039 -10.5604 -10.5604 -10.4797 -10.4797 -8.8148 -8.8148 -0.0565 -0.0565 0.9335 0.9335 1.3823 1.3823 6.8879 6.8879 8.9047 8.9047 9.2900 9.2900 9.3039 9.3039 k = 0.4231 0.2443 0.1727 ( 2602 PWs) bands (ev): -27.0717 -27.0717 -10.8055 -10.8055 -10.5616 -10.5616 -10.4798 -10.4798 -8.8093 -8.8093 -0.0737 -0.0737 0.9238 0.9238 1.3755 1.3755 6.9002 6.9002 8.9630 8.9630 9.3504 9.3504 9.3643 9.3643 k = 0.4359 0.2517 0.1780 ( 2602 PWs) bands (ev): -27.0717 -27.0717 -10.8068 -10.8068 -10.5626 -10.5626 -10.4798 -10.4798 -8.8046 -8.8046 -0.0884 -0.0884 0.9157 0.9157 1.3697 1.3697 6.9106 6.9106 9.0129 9.0129 9.4073 9.4073 9.4213 9.4213 k = 0.4487 0.2591 0.1832 ( 2608 PWs) bands (ev): -27.0717 -27.0717 -10.8079 -10.8079 -10.5634 -10.5634 -10.4799 -10.4799 -8.8007 -8.8007 -0.1006 -0.1006 0.9090 0.9090 1.3649 1.3649 6.9191 6.9191 9.0539 9.0539 9.4594 9.4594 9.4734 9.4734 k = 0.4615 0.2665 0.1884 ( 2620 PWs) bands (ev): -27.0717 -27.0717 -10.8088 -10.8088 -10.5641 -10.5641 -10.4799 -10.4799 -8.7976 -8.7976 -0.1101 -0.1101 0.9038 0.9038 1.3612 1.3612 6.9257 6.9257 9.0856 9.0856 9.5044 9.5044 9.5187 9.5187 k = 0.4744 0.2739 0.1937 ( 2620 PWs) bands (ev): -27.0717 -27.0717 -10.8095 -10.8095 -10.5646 -10.5646 -10.4799 -10.4799 -8.7954 -8.7954 -0.1170 -0.1170 0.9001 0.9001 1.3585 1.3585 6.9305 6.9305 9.1081 9.1081 9.5398 9.5398 9.5543 9.5543 k = 0.4872 0.2813 0.1989 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8098 -10.8098 -10.5648 -10.5648 -10.4799 -10.4799 -8.7941 -8.7941 -0.1211 -0.1211 0.8979 0.8979 1.3569 1.3569 6.9333 6.9333 9.1216 9.1216 9.5626 9.5626 9.5774 9.5774 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8100 -10.8100 -10.5649 -10.5649 -10.4799 -10.4799 -8.7936 -8.7936 -0.1225 -0.1225 0.8971 0.8971 1.3563 1.3563 6.9343 6.9343 9.1260 9.1260 9.5706 9.5706 9.5855 9.5855 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8100 -10.8100 -10.5649 -10.5649 -10.4799 -10.4799 -8.7936 -8.7936 -0.1225 -0.1225 0.8971 0.8971 1.3563 1.3563 6.9343 6.9343 9.1260 9.1260 9.5706 9.5706 9.5855 9.5855 k = 0.5045 0.2758 0.2114 ( 2609 PWs) bands (ev): -27.0716 -27.0716 -10.8099 -10.8099 -10.5649 -10.5649 -10.4800 -10.4800 -8.7938 -8.7938 -0.1218 -0.1218 0.8969 0.8969 1.3557 1.3557 6.9369 6.9369 9.1199 9.1199 9.5677 9.5677 9.5837 9.5837 k = 0.5089 0.2629 0.2187 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8096 -10.8096 -10.5647 -10.5647 -10.4801 -10.4801 -8.7943 -8.7943 -0.1199 -0.1199 0.8960 0.8960 1.3537 1.3537 6.9446 6.9446 9.1016 9.1016 9.5550 9.5550 9.5833 9.5833 k = 0.5134 0.2500 0.2260 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8092 -10.8092 -10.5645 -10.5645 -10.4804 -10.4804 -8.7952 -8.7952 -0.1167 -0.1167 0.8947 0.8947 1.3504 1.3504 6.9575 6.9575 9.0718 9.0718 9.5322 9.5322 9.5864 9.5864 k = 0.5179 0.2371 0.2333 ( 2612 PWs) bands (ev): -27.0716 -27.0716 -10.8086 -10.8086 -10.5642 -10.5642 -10.4807 -10.4807 -8.7965 -8.7965 -0.1122 -0.1122 0.8928 0.8928 1.3459 1.3459 6.9752 6.9752 9.0315 9.0315 9.5025 9.5025 9.5918 9.5918 k = 0.5223 0.2242 0.2406 ( 2612 PWs) bands (ev): -27.0716 -27.0716 -10.8078 -10.8078 -10.5638 -10.5638 -10.4811 -10.4811 -8.7980 -8.7980 -0.1066 -0.1066 0.8904 0.8904 1.3403 1.3403 6.9976 6.9976 8.9822 8.9822 9.4677 9.4677 9.5992 9.5992 k = 0.5268 0.2114 0.2479 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8070 -10.8070 -10.5633 -10.5633 -10.4816 -10.4816 -8.7999 -8.7999 -0.0998 -0.0998 0.8875 0.8875 1.3337 1.3337 7.0243 7.0243 8.9260 8.9260 9.4285 9.4285 9.6085 9.6085 k = 0.5312 0.1985 0.2552 ( 2614 PWs) bands (ev): -27.0716 -27.0716 -10.8059 -10.8059 -10.5626 -10.5626 -10.4822 -10.4822 -8.8021 -8.8021 -0.0919 -0.0919 0.8842 0.8842 1.3261 1.3261 7.0549 7.0549 8.8648 8.8648 9.3850 9.3850 9.6197 9.6197 k = 0.5357 0.1856 0.2624 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8048 -10.8048 -10.5619 -10.5619 -10.4829 -10.4829 -8.8046 -8.8046 -0.0830 -0.0830 0.8804 0.8804 1.3176 1.3176 7.0888 7.0888 8.8007 8.8007 9.3371 9.3371 9.6328 9.6328 k = 0.5402 0.1727 0.2697 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8035 -10.8035 -10.5611 -10.5611 -10.4836 -10.4836 -8.8074 -8.8074 -0.0732 -0.0732 0.8762 0.8762 1.3086 1.3086 7.1254 7.1254 8.7358 8.7358 9.2849 9.2849 9.6478 9.6478 k = 0.5446 0.1598 0.2770 ( 2609 PWs) bands (ev): -27.0715 -27.0715 -10.8022 -10.8022 -10.5602 -10.5602 -10.4845 -10.4845 -8.8104 -8.8104 -0.0626 -0.0626 0.8718 0.8718 1.2990 1.2990 7.1637 7.1637 8.6720 8.6720 9.2284 9.2284 9.6647 9.6647 k = 0.5491 0.1469 0.2843 ( 2609 PWs) bands (ev): -27.0714 -27.0714 -10.8007 -10.8007 -10.5592 -10.5592 -10.4853 -10.4853 -8.8136 -8.8136 -0.0513 -0.0513 0.8670 0.8670 1.2890 1.2890 7.2027 7.2027 8.6111 8.6111 9.1680 9.1680 9.6837 9.6837 k = 0.5536 0.1340 0.2916 ( 2615 PWs) bands (ev): -27.0714 -27.0714 -10.7993 -10.7993 -10.5581 -10.5581 -10.4863 -10.4863 -8.8171 -8.8171 -0.0394 -0.0394 0.8621 0.8621 1.2788 1.2788 7.2409 7.2409 8.5551 8.5551 9.1044 9.1044 9.7045 9.7045 k = 0.5580 0.1211 0.2989 ( 2615 PWs) bands (ev): -27.0714 -27.0714 -10.7978 -10.7978 -10.5568 -10.5568 -10.4873 -10.4873 -8.8206 -8.8206 -0.0272 -0.0272 0.8571 0.8571 1.2685 1.2685 7.2768 7.2768 8.5059 8.5059 9.0383 9.0383 9.7273 9.7273 k = 0.5625 0.1083 0.3062 ( 2609 PWs) bands (ev): -27.0714 -27.0714 -10.7962 -10.7962 -10.5555 -10.5555 -10.4883 -10.4883 -8.8244 -8.8244 -0.0146 -0.0146 0.8520 0.8520 1.2584 1.2584 7.3083 7.3083 8.4658 8.4658 8.9703 8.9703 9.7520 9.7520 k = 0.5670 0.0954 0.3135 ( 2611 PWs) bands (ev): -27.0713 -27.0713 -10.7947 -10.7947 -10.5541 -10.5541 -10.4894 -10.4894 -8.8282 -8.8282 -0.0019 -0.0019 0.8471 0.8471 1.2484 1.2484 7.3335 7.3335 8.4367 8.4367 8.9013 8.9013 9.7784 9.7784 k = 0.5714 0.0825 0.3208 ( 2609 PWs) bands (ev): -27.0713 -27.0713 -10.7931 -10.7931 -10.5526 -10.5526 -10.4905 -10.4905 -8.8321 -8.8321 0.0107 0.0107 0.8423 0.8423 1.2389 1.2389 7.3502 7.3502 8.4204 8.4204 8.8323 8.8323 9.8064 9.8064 k = 0.5759 0.0696 0.3281 ( 2610 PWs) bands (ev): -27.0713 -27.0713 -10.7916 -10.7916 -10.5510 -10.5510 -10.4916 -10.4916 -8.8361 -8.8361 0.0231 0.0231 0.8379 0.8379 1.2298 1.2298 7.3570 7.3570 8.4178 8.4178 8.7643 8.7643 9.8356 9.8357 k = 0.5804 0.0567 0.3353 ( 2610 PWs) bands (ev): -27.0712 -27.0712 -10.7902 -10.7902 -10.5494 -10.5494 -10.4927 -10.4927 -8.8401 -8.8401 0.0351 0.0351 0.8340 0.8340 1.2213 1.2213 7.3535 7.3535 8.4278 8.4278 8.6993 8.6993 9.8594 9.8594 k = 0.5848 0.0438 0.3426 ( 2612 PWs) bands (ev): -27.0712 -27.0712 -10.7888 -10.7888 -10.5477 -10.5477 -10.4938 -10.4938 -8.8441 -8.8441 0.0466 0.0466 0.8306 0.8306 1.2135 1.2135 7.3401 7.3401 8.4457 8.4457 8.6418 8.6418 9.8370 9.8370 k = 0.5893 0.0309 0.3499 ( 2609 PWs) bands (ev): -27.0712 -27.0712 -10.7874 -10.7874 -10.5459 -10.5459 -10.4949 -10.4949 -8.8481 -8.8481 0.0574 0.0574 0.8280 0.8280 1.2066 1.2066 7.3179 7.3179 8.4559 8.4559 8.6061 8.6061 9.8128 9.8128 k = 0.5938 0.0180 0.3572 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7862 -10.7862 -10.5442 -10.5442 -10.4959 -10.4959 -8.8520 -8.8520 0.0673 0.0673 0.8261 0.8261 1.2005 1.2005 7.2889 7.2889 8.4330 8.4330 8.6156 8.6156 9.7884 9.7884 k = 0.5982 0.0052 0.3645 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7850 -10.7850 -10.5424 -10.5424 -10.4969 -10.4969 -8.8559 -8.8559 0.0763 0.0763 0.8252 0.8252 1.1954 1.1954 7.2547 7.2547 8.3848 8.3848 8.6605 8.6605 9.7647 9.7647 k = 0.6027-0.0077 0.3718 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7839 -10.7839 -10.5406 -10.5406 -10.4979 -10.4979 -8.8596 -8.8596 0.0842 0.0842 0.8253 0.8253 1.1914 1.1914 7.2170 7.2170 8.3289 8.3289 8.7208 8.7208 9.7424 9.7424 k = 0.6071-0.0206 0.3791 ( 2608 PWs) bands (ev): -27.0711 -27.0711 -10.7829 -10.7829 -10.5389 -10.5389 -10.4988 -10.4988 -8.8632 -8.8632 0.0910 0.0910 0.8264 0.8264 1.1884 1.1884 7.1771 7.1771 8.2719 8.2719 8.7879 8.7879 9.7230 9.7230 k = 0.6116-0.0335 0.3864 ( 2604 PWs) bands (ev): -27.0710 -27.0710 -10.7820 -10.7820 -10.5372 -10.5372 -10.4995 -10.4995 -8.8667 -8.8667 0.0967 0.0967 0.8286 0.8286 1.1866 1.1866 7.1360 7.1360 8.2156 8.2156 8.8570 8.8570 9.7081 9.7081 k = 0.6161-0.0464 0.3937 ( 2606 PWs) bands (ev): -27.0710 -27.0710 -10.7811 -10.7811 -10.5356 -10.5356 -10.5002 -10.5002 -8.8700 -8.8700 0.1013 0.1013 0.8318 0.8318 1.1860 1.1860 7.0947 7.0947 8.1610 8.1610 8.9247 8.9247 9.6996 9.6996 k = 0.6205-0.0593 0.4010 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7804 -10.7804 -10.5342 -10.5342 -10.5008 -10.5008 -8.8732 -8.8732 0.1048 0.1048 0.8360 0.8360 1.1866 1.1866 7.0537 7.0537 8.1083 8.1083 8.9875 8.9875 9.7004 9.7004 k = 0.6250-0.0722 0.4082 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.6250-0.0722 0.4082 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.6172-0.0677 0.4210 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8762 -8.8762 0.1075 0.1075 0.8415 0.8415 1.1872 1.1872 7.0177 7.0177 8.0575 8.0575 9.0321 9.0321 9.7123 9.7123 k = 0.6094-0.0631 0.4338 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5326 -10.5326 -10.5015 -10.5015 -8.8761 -8.8761 0.1079 0.1079 0.8430 0.8430 1.1836 1.1836 7.0299 7.0299 8.0572 8.0572 9.0036 9.0036 9.7100 9.7100 k = 0.6016-0.0586 0.4465 ( 2607 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5324 -10.5324 -10.5018 -10.5018 -8.8760 -8.8760 0.1086 0.1086 0.8454 0.8454 1.1777 1.1777 7.0500 7.0500 8.0568 8.0568 8.9587 8.9587 9.7065 9.7065 k = 0.5938-0.0541 0.4593 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7796 -10.7796 -10.5320 -10.5320 -10.5023 -10.5023 -8.8758 -8.8758 0.1096 0.1096 0.8487 0.8487 1.1697 1.1697 7.0780 7.0780 8.0563 8.0563 8.9005 8.9005 9.7018 9.7018 k = 0.5859-0.0496 0.4720 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7796 -10.7796 -10.5316 -10.5316 -10.5029 -10.5029 -8.8756 -8.8756 0.1108 0.1108 0.8530 0.8530 1.1597 1.1597 7.1135 7.1135 8.0557 8.0557 8.8320 8.8320 9.6964 9.6964 k = 0.5781-0.0451 0.4848 ( 2621 PWs) bands (ev): -27.0710 -27.0710 -10.7795 -10.7795 -10.5311 -10.5311 -10.5037 -10.5037 -8.8753 -8.8753 0.1121 0.1121 0.8581 0.8581 1.1479 1.1479 7.1563 7.1563 8.0552 8.0552 8.7558 8.7558 9.6902 9.6902 k = 0.5703-0.0406 0.4976 ( 2623 PWs) bands (ev): -27.0710 -27.0710 -10.7795 -10.7795 -10.5305 -10.5305 -10.5045 -10.5045 -8.8750 -8.8750 0.1136 0.1136 0.8641 0.8641 1.1347 1.1347 7.2059 7.2059 8.0547 8.0547 8.6742 8.6742 9.6835 9.6835 k = 0.5625-0.0361 0.5103 ( 2627 PWs) bands (ev): -27.0710 -27.0710 -10.7794 -10.7794 -10.5299 -10.5299 -10.5055 -10.5055 -8.8747 -8.8747 0.1152 0.1152 0.8708 0.8708 1.1203 1.1203 7.2619 7.2619 8.0544 8.0544 8.5890 8.5890 9.6764 9.6764 k = 0.5547-0.0316 0.5231 ( 2617 PWs) bands (ev): -27.0710 -27.0710 -10.7793 -10.7793 -10.5291 -10.5291 -10.5064 -10.5064 -8.8744 -8.8744 0.1169 0.1169 0.8782 0.8782 1.1051 1.1051 7.3237 7.3237 8.0542 8.0542 8.5016 8.5016 9.6689 9.6689 k = 0.5469-0.0271 0.5358 ( 2615 PWs) bands (ev): -27.0710 -27.0710 -10.7793 -10.7793 -10.5284 -10.5284 -10.5074 -10.5074 -8.8741 -8.8741 0.1185 0.1185 0.8861 0.8861 1.0896 1.0896 7.3908 7.3908 8.0541 8.0541 8.4131 8.4131 9.6612 9.6612 k = 0.5391-0.0226 0.5486 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7792 -10.7792 -10.5276 -10.5276 -10.5084 -10.5084 -8.8738 -8.8738 0.1200 0.1200 0.8943 0.8943 1.0742 1.0742 7.4625 7.4625 8.0538 8.0538 8.3246 8.3246 9.6535 9.6535 k = 0.5312-0.0180 0.5613 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7792 -10.7792 -10.5269 -10.5269 -10.5093 -10.5093 -8.8735 -8.8735 0.1214 0.1214 0.9026 0.9026 1.0595 1.0595 7.5378 7.5378 8.0527 8.0527 8.2377 8.2377 9.6460 9.6460 k = 0.5234-0.0135 0.5741 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7791 -10.7791 -10.5263 -10.5263 -10.5102 -10.5102 -8.8733 -8.8733 0.1226 0.1226 0.9104 0.9104 1.0462 1.0462 7.6158 7.6158 8.0482 8.0482 8.1556 8.1556 9.6391 9.6391 k = 0.5156-0.0090 0.5869 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7791 -10.7791 -10.5257 -10.5257 -10.5109 -10.5109 -8.8731 -8.8731 0.1235 0.1235 0.9171 0.9171 1.0353 1.0353 7.6946 7.6946 8.0254 8.0254 8.0945 8.0945 9.6332 9.6332 k = 0.5078-0.0045 0.5996 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5254 -10.5254 -10.5113 -10.5113 -8.8729 -8.8729 0.1240 0.1240 0.9217 0.9217 1.0281 1.0281 7.7697 7.7697 7.9664 7.9664 8.0760 8.0760 9.6291 9.6291 k = 0.5000-0.0000 0.6124 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5252 -10.5252 -10.5115 -10.5115 -8.8729 -8.8729 0.1242 0.1242 0.9233 0.9233 1.0255 1.0255 7.8139 7.8139 7.9245 7.9245 8.0733 8.0733 9.6275 9.6275 k = 0.5000-0.0000 0.6124 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5252 -10.5252 -10.5115 -10.5115 -8.8729 -8.8729 0.1242 0.1242 0.9233 0.9233 1.0255 1.0255 7.8139 7.8139 7.9245 7.9245 8.0733 8.0733 9.6275 9.6275 k = 0.5000 0.0090 0.5996 ( 2608 PWs) bands (ev): -27.0709 -27.0709 -10.7791 -10.7791 -10.5256 -10.5256 -10.5112 -10.5112 -8.8727 -8.8727 0.1238 0.1238 0.9211 0.9211 1.0282 1.0282 7.8137 7.8137 7.9232 7.9232 8.0779 8.0779 9.6282 9.6282 k = 0.5000 0.0180 0.5869 ( 2610 PWs) bands (ev): -27.0710 -27.0710 -10.7793 -10.7793 -10.5265 -10.5265 -10.5104 -10.5104 -8.8721 -8.8721 0.1226 0.1226 0.9150 0.9150 1.0355 1.0355 7.8129 7.8129 7.9197 7.9197 8.0914 8.0914 9.6300 9.6300 k = 0.5000 0.0271 0.5741 ( 2612 PWs) bands (ev): -27.0710 -27.0710 -10.7796 -10.7796 -10.5278 -10.5278 -10.5093 -10.5093 -8.8711 -8.8711 0.1206 0.1206 0.9066 0.9066 1.0461 1.0461 7.8113 7.8113 7.9155 7.9155 8.1128 8.1128 9.6330 9.6330 k = 0.5000 0.0361 0.5613 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7800 -10.7800 -10.5294 -10.5294 -10.5080 -10.5080 -8.8698 -8.8698 0.1177 0.1177 0.8970 0.8970 1.0586 1.0586 7.8078 7.8078 7.9122 7.9122 8.1411 8.1411 9.6371 9.6371 k = 0.5000 0.0451 0.5486 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7805 -10.7805 -10.5312 -10.5312 -10.5065 -10.5065 -8.8680 -8.8680 0.1139 0.1139 0.8872 0.8872 1.0724 1.0724 7.8009 7.8009 7.9122 7.9122 8.1756 8.1756 9.6422 9.6422 k = 0.5000 0.0541 0.5358 ( 2622 PWs) bands (ev): -27.0710 -27.0710 -10.7812 -10.7812 -10.5331 -10.5331 -10.5051 -10.5051 -8.8660 -8.8660 0.1092 0.1092 0.8779 0.8779 1.0867 1.0867 7.7892 7.7892 7.9172 7.9172 8.2156 8.2156 9.6482 9.6482 k = 0.5000 0.0631 0.5231 ( 2620 PWs) bands (ev): -27.0711 -27.0711 -10.7819 -10.7819 -10.5351 -10.5351 -10.5035 -10.5035 -8.8636 -8.8636 0.1035 0.1035 0.8693 0.8693 1.1014 1.1014 7.7722 7.7722 7.9283 7.9283 8.2604 8.2604 9.6547 9.6547 k = 0.5000 0.0722 0.5103 ( 2618 PWs) bands (ev): -27.0711 -27.0711 -10.7828 -10.7828 -10.5371 -10.5371 -10.5020 -10.5020 -8.8609 -8.8609 0.0969 0.0969 0.8617 0.8617 1.1161 1.1161 7.7501 7.7501 7.9454 7.9454 8.3098 8.3098 9.6617 9.6617 k = 0.5000 0.0812 0.4976 ( 2620 PWs) bands (ev): -27.0711 -27.0711 -10.7837 -10.7837 -10.5392 -10.5392 -10.5005 -10.5005 -8.8579 -8.8579 0.0892 0.0892 0.8554 0.8554 1.1308 1.1308 7.7235 7.7235 7.9683 7.9683 8.3632 8.3632 9.6689 9.6689 k = 0.5000 0.0902 0.4848 ( 2620 PWs) bands (ev): -27.0711 -27.0711 -10.7848 -10.7848 -10.5412 -10.5412 -10.4991 -10.4991 -8.8547 -8.8547 0.0806 0.0806 0.8505 0.8505 1.1453 1.1453 7.6929 7.6929 7.9964 7.9964 8.4202 8.4202 9.6760 9.6760 k = 0.5000 0.0992 0.4720 ( 2622 PWs) bands (ev): -27.0712 -27.0712 -10.7860 -10.7860 -10.5432 -10.5432 -10.4976 -10.4976 -8.8513 -8.8513 0.0711 0.0711 0.8469 0.8469 1.1595 1.1595 7.6588 7.6588 8.0296 8.0296 8.4806 8.4806 9.6827 9.6827 k = 0.5000 0.1083 0.4593 ( 2624 PWs) bands (ev): -27.0712 -27.0712 -10.7872 -10.7872 -10.5451 -10.5451 -10.4962 -10.4962 -8.8478 -8.8478 0.0608 0.0608 0.8446 0.8446 1.1735 1.1735 7.6215 7.6215 8.0675 8.0675 8.5437 8.5437 9.6885 9.6885 k = 0.5000 0.1173 0.4465 ( 2624 PWs) bands (ev): -27.0712 -27.0712 -10.7885 -10.7885 -10.5470 -10.5470 -10.4948 -10.4948 -8.8440 -8.8440 0.0496 0.0496 0.8437 0.8437 1.1873 1.1873 7.5816 7.5816 8.1101 8.1101 8.6093 8.6093 9.6933 9.6933 k = 0.5000 0.1263 0.4338 ( 2618 PWs) bands (ev): -27.0712 -27.0712 -10.7899 -10.7899 -10.5489 -10.5489 -10.4935 -10.4935 -8.8402 -8.8402 0.0379 0.0379 0.8440 0.8440 1.2008 1.2008 7.5392 7.5392 8.1570 8.1570 8.6769 8.6769 9.6965 9.6965 k = 0.5000 0.1353 0.4210 ( 2616 PWs) bands (ev): -27.0713 -27.0713 -10.7914 -10.7914 -10.5506 -10.5506 -10.4922 -10.4922 -8.8364 -8.8364 0.0256 0.0256 0.8453 0.8453 1.2139 1.2139 7.4950 7.4950 8.2080 8.2080 8.7459 8.7459 9.6978 9.6978 k = 0.5000 0.1443 0.4082 ( 2620 PWs) bands (ev): -27.0713 -27.0713 -10.7929 -10.7929 -10.5523 -10.5523 -10.4910 -10.4910 -8.8325 -8.8325 0.0130 0.0130 0.8476 0.8476 1.2268 1.2268 7.4493 7.4493 8.2629 8.2629 8.8159 8.8159 9.6970 9.6970 k = 0.5000 0.1534 0.3955 ( 2616 PWs) bands (ev): -27.0713 -27.0713 -10.7944 -10.7944 -10.5538 -10.5538 -10.4898 -10.4898 -8.8286 -8.8286 0.0002 0.0002 0.8507 0.8507 1.2394 1.2394 7.4025 7.4025 8.3214 8.3214 8.8862 8.8862 9.6939 9.6939 k = 0.5000 0.1624 0.3827 ( 2616 PWs) bands (ev): -27.0714 -27.0714 -10.7960 -10.7960 -10.5553 -10.5553 -10.4886 -10.4886 -8.8248 -8.8248 -0.0127 -0.0127 0.8544 0.8544 1.2517 1.2517 7.3553 7.3553 8.3831 8.3831 8.9563 8.9563 9.6885 9.6885 k = 0.5000 0.1714 0.3700 ( 2612 PWs) bands (ev): -27.0714 -27.0714 -10.7975 -10.7975 -10.5566 -10.5566 -10.4875 -10.4875 -8.8210 -8.8210 -0.0254 -0.0254 0.8585 0.8585 1.2637 1.2637 7.3082 7.3082 8.4476 8.4476 9.0254 9.0254 9.6810 9.6810 k = 0.5000 0.1804 0.3572 ( 2614 PWs) bands (ev): -27.0714 -27.0714 -10.7991 -10.7991 -10.5579 -10.5579 -10.4865 -10.4865 -8.8174 -8.8174 -0.0379 -0.0379 0.8628 0.8628 1.2753 1.2753 7.2617 7.2617 8.5145 8.5145 9.0928 9.0928 9.6718 9.6718 k = 0.5000 0.1894 0.3445 ( 2620 PWs) bands (ev): -27.0715 -27.0715 -10.8006 -10.8006 -10.5591 -10.5591 -10.4855 -10.4855 -8.8140 -8.8140 -0.0499 -0.0499 0.8673 0.8673 1.2865 1.2865 7.2164 7.2164 8.5831 8.5831 9.1578 9.1578 9.6613 9.6613 k = 0.5000 0.1985 0.3317 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8020 -10.8020 -10.5601 -10.5601 -10.4846 -10.4846 -8.8107 -8.8107 -0.0614 -0.0614 0.8718 0.8718 1.2971 1.2971 7.1728 7.1728 8.6528 8.6528 9.2196 9.2196 9.6500 9.6500 k = 0.5000 0.2075 0.3189 ( 2608 PWs) bands (ev): -27.0715 -27.0715 -10.8034 -10.8034 -10.5610 -10.5610 -10.4837 -10.4837 -8.8076 -8.8076 -0.0722 -0.0722 0.8761 0.8761 1.3072 1.3072 7.1315 7.1315 8.7226 8.7226 9.2777 9.2777 9.6386 9.6386 k = 0.5000 0.2165 0.3062 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8047 -10.8047 -10.5619 -10.5619 -10.4830 -10.4830 -8.8048 -8.8048 -0.0822 -0.0822 0.8802 0.8802 1.3167 1.3167 7.0930 7.0930 8.7916 8.7916 9.3315 9.3315 9.6274 9.6274 k = 0.5000 0.2255 0.2934 ( 2606 PWs) bands (ev): -27.0715 -27.0715 -10.8058 -10.8058 -10.5626 -10.5626 -10.4823 -10.4823 -8.8023 -8.8023 -0.0913 -0.0913 0.8840 0.8840 1.3254 1.3254 7.0578 7.0578 8.8584 8.8584 9.3808 9.3808 9.6168 9.6168 k = 0.5000 0.2345 0.2807 ( 2606 PWs) bands (ev): -27.0716 -27.0716 -10.8069 -10.8069 -10.5632 -10.5632 -10.4817 -10.4817 -8.8001 -8.8001 -0.0993 -0.0993 0.8873 0.8873 1.3332 1.3332 7.0263 7.0263 8.9216 8.9216 9.4255 9.4255 9.6071 9.6071 k = 0.5000 0.2436 0.2679 ( 2606 PWs) bands (ev): -27.0716 -27.0716 -10.8078 -10.8078 -10.5637 -10.5637 -10.4811 -10.4811 -8.7981 -8.7981 -0.1062 -0.1062 0.8903 0.8903 1.3400 1.3400 6.9990 6.9990 8.9792 8.9792 9.4657 9.4657 9.5987 9.5987 k = 0.5000 0.2526 0.2552 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8086 -10.8086 -10.5642 -10.5642 -10.4807 -10.4807 -8.7965 -8.7965 -0.1120 -0.1120 0.8927 0.8927 1.3457 1.3457 6.9761 6.9761 9.0296 9.0296 9.5012 9.5012 9.5917 9.5917 k = 0.5000 0.2616 0.2424 ( 2616 PWs) bands (ev): -27.0716 -27.0716 -10.8092 -10.8092 -10.5645 -10.5645 -10.4804 -10.4804 -8.7953 -8.7953 -0.1166 -0.1166 0.8946 0.8946 1.3503 1.3503 6.9580 6.9580 9.0707 9.0707 9.5315 9.5315 9.5864 9.5864 k = 0.5000 0.2706 0.2296 ( 2618 PWs) bands (ev): -27.0716 -27.0716 -10.8096 -10.8096 -10.5647 -10.5647 -10.4801 -10.4801 -8.7944 -8.7944 -0.1199 -0.1199 0.8960 0.8960 1.3536 1.3536 6.9449 6.9449 9.1011 9.1011 9.5547 9.5547 9.5833 9.5833 k = 0.5000 0.2797 0.2169 ( 2610 PWs) bands (ev): -27.0716 -27.0716 -10.8099 -10.8099 -10.5649 -10.5649 -10.4800 -10.4800 -8.7938 -8.7938 -0.1218 -0.1218 0.8968 0.8968 1.3556 1.3556 6.9369 6.9369 9.1198 9.1198 9.5677 9.5677 9.5837 9.5837 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8100 -10.8100 -10.5649 -10.5649 -10.4799 -10.4799 -8.7936 -8.7936 -0.1225 -0.1225 0.8971 0.8971 1.3563 1.3563 6.9343 6.9343 9.1260 9.1260 9.5706 9.5706 9.5855 9.5855 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -27.0716 -27.0716 -10.8100 -10.8100 -10.5649 -10.5649 -10.4799 -10.4799 -8.7936 -8.7936 -0.1225 -0.1225 0.8971 0.8971 1.3563 1.3563 6.9343 6.9343 9.1260 9.1260 9.5706 9.5706 9.5855 9.5855 k = 0.4955 0.2861 0.2187 ( 2609 PWs) bands (ev): -27.0716 -27.0716 -10.8099 -10.8099 -10.5649 -10.5649 -10.4800 -10.4800 -8.7938 -8.7938 -0.1218 -0.1218 0.8969 0.8969 1.3557 1.3557 6.9369 6.9369 9.1199 9.1199 9.5677 9.5677 9.5837 9.5837 k = 0.4911 0.2835 0.2333 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8096 -10.8096 -10.5647 -10.5647 -10.4801 -10.4801 -8.7943 -8.7943 -0.1199 -0.1199 0.8960 0.8960 1.3537 1.3537 6.9446 6.9446 9.1016 9.1016 9.5550 9.5550 9.5833 9.5833 k = 0.4866 0.2809 0.2479 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8092 -10.8092 -10.5645 -10.5645 -10.4804 -10.4804 -8.7952 -8.7952 -0.1167 -0.1167 0.8947 0.8947 1.3504 1.3504 6.9575 6.9575 9.0718 9.0718 9.5322 9.5322 9.5864 9.5864 k = 0.4821 0.2784 0.2624 ( 2612 PWs) bands (ev): -27.0716 -27.0716 -10.8086 -10.8086 -10.5642 -10.5642 -10.4807 -10.4807 -8.7965 -8.7965 -0.1122 -0.1122 0.8928 0.8928 1.3459 1.3459 6.9752 6.9752 9.0315 9.0315 9.5025 9.5025 9.5918 9.5918 k = 0.4777 0.2758 0.2770 ( 2612 PWs) bands (ev): -27.0716 -27.0716 -10.8078 -10.8078 -10.5638 -10.5638 -10.4811 -10.4811 -8.7980 -8.7980 -0.1066 -0.1066 0.8904 0.8904 1.3403 1.3403 6.9976 6.9976 8.9822 8.9822 9.4677 9.4677 9.5992 9.5992 k = 0.4732 0.2732 0.2916 ( 2619 PWs) bands (ev): -27.0716 -27.0716 -10.8070 -10.8070 -10.5633 -10.5633 -10.4816 -10.4816 -8.7999 -8.7999 -0.0998 -0.0998 0.8875 0.8875 1.3337 1.3337 7.0243 7.0243 8.9260 8.9260 9.4285 9.4285 9.6085 9.6085 k = 0.4688 0.2706 0.3062 ( 2614 PWs) bands (ev): -27.0716 -27.0716 -10.8059 -10.8059 -10.5626 -10.5626 -10.4822 -10.4822 -8.8021 -8.8021 -0.0919 -0.0919 0.8842 0.8842 1.3261 1.3261 7.0549 7.0549 8.8648 8.8648 9.3850 9.3850 9.6197 9.6197 k = 0.4643 0.2681 0.3208 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8048 -10.8048 -10.5619 -10.5619 -10.4829 -10.4829 -8.8046 -8.8046 -0.0830 -0.0830 0.8804 0.8804 1.3176 1.3176 7.0888 7.0888 8.8007 8.8007 9.3371 9.3371 9.6328 9.6328 k = 0.4598 0.2655 0.3353 ( 2612 PWs) bands (ev): -27.0715 -27.0715 -10.8035 -10.8035 -10.5611 -10.5611 -10.4836 -10.4836 -8.8074 -8.8074 -0.0732 -0.0732 0.8762 0.8762 1.3086 1.3086 7.1254 7.1254 8.7358 8.7358 9.2849 9.2849 9.6478 9.6478 k = 0.4554 0.2629 0.3499 ( 2609 PWs) bands (ev): -27.0715 -27.0715 -10.8022 -10.8022 -10.5602 -10.5602 -10.4845 -10.4845 -8.8104 -8.8104 -0.0626 -0.0626 0.8718 0.8718 1.2990 1.2990 7.1637 7.1637 8.6720 8.6720 9.2284 9.2284 9.6647 9.6647 k = 0.4509 0.2603 0.3645 ( 2609 PWs) bands (ev): -27.0714 -27.0714 -10.8007 -10.8007 -10.5592 -10.5592 -10.4853 -10.4853 -8.8136 -8.8136 -0.0513 -0.0513 0.8670 0.8670 1.2890 1.2890 7.2027 7.2027 8.6111 8.6111 9.1680 9.1680 9.6837 9.6837 k = 0.4464 0.2577 0.3791 ( 2615 PWs) bands (ev): -27.0714 -27.0714 -10.7993 -10.7993 -10.5581 -10.5581 -10.4863 -10.4863 -8.8171 -8.8171 -0.0394 -0.0394 0.8621 0.8621 1.2788 1.2788 7.2409 7.2409 8.5551 8.5551 9.1044 9.1044 9.7045 9.7045 k = 0.4420 0.2552 0.3937 ( 2615 PWs) bands (ev): -27.0714 -27.0714 -10.7978 -10.7978 -10.5568 -10.5568 -10.4873 -10.4873 -8.8206 -8.8206 -0.0272 -0.0272 0.8571 0.8571 1.2685 1.2685 7.2768 7.2768 8.5059 8.5059 9.0383 9.0383 9.7273 9.7273 k = 0.4375 0.2526 0.4082 ( 2609 PWs) bands (ev): -27.0714 -27.0714 -10.7962 -10.7962 -10.5555 -10.5555 -10.4883 -10.4883 -8.8244 -8.8244 -0.0146 -0.0146 0.8520 0.8520 1.2584 1.2584 7.3083 7.3083 8.4658 8.4658 8.9703 8.9703 9.7520 9.7520 k = 0.4330 0.2500 0.4228 ( 2611 PWs) bands (ev): -27.0713 -27.0713 -10.7947 -10.7947 -10.5541 -10.5541 -10.4894 -10.4894 -8.8282 -8.8282 -0.0019 -0.0019 0.8471 0.8471 1.2484 1.2484 7.3335 7.3335 8.4367 8.4367 8.9013 8.9013 9.7784 9.7784 k = 0.4286 0.2474 0.4374 ( 2609 PWs) bands (ev): -27.0713 -27.0713 -10.7931 -10.7931 -10.5526 -10.5526 -10.4905 -10.4905 -8.8321 -8.8321 0.0107 0.0107 0.8423 0.8423 1.2389 1.2389 7.3502 7.3502 8.4204 8.4204 8.8323 8.8323 9.8064 9.8064 k = 0.4241 0.2449 0.4520 ( 2610 PWs) bands (ev): -27.0713 -27.0713 -10.7916 -10.7916 -10.5510 -10.5510 -10.4916 -10.4916 -8.8361 -8.8361 0.0231 0.0231 0.8379 0.8379 1.2298 1.2298 7.3570 7.3570 8.4178 8.4178 8.7643 8.7643 9.8356 9.8356 k = 0.4196 0.2423 0.4666 ( 2610 PWs) bands (ev): -27.0712 -27.0712 -10.7902 -10.7902 -10.5494 -10.5494 -10.4927 -10.4927 -8.8401 -8.8401 0.0351 0.0351 0.8340 0.8340 1.2213 1.2213 7.3535 7.3535 8.4278 8.4278 8.6993 8.6993 9.8594 9.8595 k = 0.4152 0.2397 0.4811 ( 2612 PWs) bands (ev): -27.0712 -27.0712 -10.7888 -10.7888 -10.5477 -10.5477 -10.4938 -10.4938 -8.8441 -8.8441 0.0466 0.0466 0.8306 0.8306 1.2135 1.2135 7.3401 7.3401 8.4457 8.4457 8.6418 8.6418 9.8370 9.8370 k = 0.4107 0.2371 0.4957 ( 2609 PWs) bands (ev): -27.0712 -27.0712 -10.7874 -10.7874 -10.5459 -10.5459 -10.4949 -10.4949 -8.8481 -8.8481 0.0574 0.0574 0.8280 0.8280 1.2066 1.2066 7.3179 7.3179 8.4559 8.4559 8.6061 8.6061 9.8128 9.8128 k = 0.4062 0.2345 0.5103 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7862 -10.7862 -10.5442 -10.5442 -10.4959 -10.4959 -8.8520 -8.8520 0.0673 0.0673 0.8261 0.8261 1.2005 1.2005 7.2889 7.2889 8.4330 8.4330 8.6156 8.6156 9.7884 9.7884 k = 0.4018 0.2320 0.5249 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7850 -10.7850 -10.5424 -10.5424 -10.4969 -10.4969 -8.8559 -8.8559 0.0763 0.0763 0.8252 0.8252 1.1954 1.1954 7.2547 7.2547 8.3848 8.3848 8.6605 8.6605 9.7647 9.7647 k = 0.3973 0.2294 0.5395 ( 2607 PWs) bands (ev): -27.0711 -27.0711 -10.7839 -10.7839 -10.5406 -10.5406 -10.4979 -10.4979 -8.8596 -8.8596 0.0842 0.0842 0.8253 0.8253 1.1914 1.1914 7.2170 7.2170 8.3289 8.3289 8.7208 8.7208 9.7424 9.7424 k = 0.3929 0.2268 0.5541 ( 2608 PWs) bands (ev): -27.0711 -27.0711 -10.7829 -10.7829 -10.5389 -10.5389 -10.4988 -10.4988 -8.8632 -8.8632 0.0910 0.0910 0.8264 0.8264 1.1884 1.1884 7.1771 7.1771 8.2719 8.2719 8.7879 8.7879 9.7230 9.7230 k = 0.3884 0.2242 0.5686 ( 2604 PWs) bands (ev): -27.0710 -27.0710 -10.7820 -10.7820 -10.5372 -10.5372 -10.4995 -10.4995 -8.8667 -8.8667 0.0967 0.0967 0.8286 0.8286 1.1866 1.1866 7.1360 7.1360 8.2156 8.2156 8.8570 8.8570 9.7081 9.7081 k = 0.3839 0.2217 0.5832 ( 2606 PWs) bands (ev): -27.0710 -27.0710 -10.7811 -10.7811 -10.5356 -10.5356 -10.5002 -10.5002 -8.8700 -8.8700 0.1013 0.1013 0.8318 0.8318 1.1860 1.1860 7.0947 7.0947 8.1610 8.1610 8.9247 8.9247 9.6996 9.6996 k = 0.3795 0.2191 0.5978 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7804 -10.7804 -10.5342 -10.5342 -10.5008 -10.5008 -8.8732 -8.8732 0.1048 0.1048 0.8360 0.8360 1.1866 1.1866 7.0537 7.0537 8.1083 8.1083 8.9875 8.9875 9.7004 9.7004 k = 0.3750 0.2165 0.6124 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.6250-0.0722 0.4082 ( 2616 PWs) bands (ev): -27.0710 -27.0710 -10.7797 -10.7797 -10.5328 -10.5328 -10.5012 -10.5012 -8.8763 -8.8763 0.1074 0.1074 0.8410 0.8410 1.1884 1.1884 7.0136 7.0136 8.0576 8.0576 9.0419 9.0419 9.7131 9.7131 k = 0.6172-0.0857 0.4082 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7787 -10.7787 -10.5306 -10.5306 -10.5017 -10.5017 -8.8814 -8.8814 0.1107 0.1107 0.8513 0.8513 1.1933 1.1933 6.9452 6.9452 7.9698 7.9698 9.1289 9.1289 9.7490 9.7490 k = 0.6094-0.0992 0.4082 ( 2606 PWs) bands (ev): -27.0710 -27.0710 -10.7776 -10.7776 -10.5285 -10.5285 -10.5021 -10.5021 -8.8867 -8.8867 0.1133 0.1133 0.8624 0.8624 1.1997 1.1997 6.8786 6.8786 7.8816 7.8816 9.2172 9.2172 9.7874 9.7874 k = 0.6016-0.1128 0.4082 ( 2606 PWs) bands (ev): -27.0710 -27.0710 -10.7766 -10.7766 -10.5263 -10.5263 -10.5023 -10.5023 -8.8920 -8.8920 0.1152 0.1152 0.8741 0.8741 1.2076 1.2076 6.8140 6.8140 7.7949 7.7949 9.3067 9.3067 9.8031 9.8031 k = 0.5938-0.1263 0.4082 ( 2608 PWs) bands (ev): -27.0710 -27.0710 -10.7757 -10.7757 -10.5243 -10.5243 -10.5025 -10.5025 -8.8972 -8.8972 0.1165 0.1165 0.8859 0.8859 1.2167 1.2167 6.7517 6.7517 7.7111 7.7111 9.3968 9.3968 9.7621 9.7621 k = 0.5859-0.1398 0.4082 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7748 -10.7748 -10.5225 -10.5225 -10.5025 -10.5025 -8.9022 -8.9022 0.1173 0.1173 0.8976 0.8976 1.2271 1.2271 6.6921 6.6921 7.6316 7.6316 9.4872 9.4872 9.7238 9.7238 k = 0.5781-0.1534 0.4082 ( 2618 PWs) bands (ev): -27.0710 -27.0710 -10.7740 -10.7740 -10.5209 -10.5209 -10.5023 -10.5023 -8.9071 -8.9071 0.1175 0.1175 0.9088 0.9088 1.2384 1.2384 6.6355 6.6355 7.5572 7.5572 9.5774 9.5774 9.6885 9.6885 k = 0.5703-0.1669 0.4082 ( 2618 PWs) bands (ev): -27.0710 -27.0710 -10.7733 -10.7733 -10.5195 -10.5195 -10.5018 -10.5018 -8.9118 -8.9118 0.1174 0.1174 0.9193 0.9193 1.2505 1.2505 6.5822 6.5822 7.4887 7.4887 9.6548 9.6548 9.6683 9.6683 k = 0.5625-0.1804 0.4082 ( 2614 PWs) bands (ev): -27.0710 -27.0710 -10.7726 -10.7726 -10.5184 -10.5184 -10.5012 -10.5012 -8.9161 -8.9161 0.1170 0.1170 0.9288 0.9288 1.2630 1.2630 6.5326 6.5326 7.4267 7.4267 9.6267 9.6267 9.7553 9.7553 k = 0.5547-0.1940 0.4082 ( 2626 PWs) bands (ev): -27.0710 -27.0710 -10.7720 -10.7720 -10.5176 -10.5176 -10.5005 -10.5005 -8.9200 -8.9200 0.1164 0.1164 0.9372 0.9372 1.2754 1.2754 6.4874 6.4874 7.3715 7.3715 9.6007 9.6007 9.8412 9.8412 k = 0.5469-0.2075 0.4082 ( 2626 PWs) bands (ev): -27.0710 -27.0710 -10.7715 -10.7715 -10.5170 -10.5170 -10.4997 -10.4997 -8.9236 -8.9236 0.1158 0.1158 0.9445 0.9445 1.2874 1.2874 6.4468 6.4468 7.3234 7.3234 9.5780 9.5780 9.9237 9.9237 k = 0.5391-0.2210 0.4082 ( 2618 PWs) bands (ev): -27.0710 -27.0710 -10.7710 -10.7710 -10.5166 -10.5166 -10.4988 -10.4988 -8.9266 -8.9266 0.1150 0.1150 0.9507 0.9507 1.2985 1.2985 6.4114 6.4114 7.2826 7.2826 9.5587 9.5587 10.0013 10.0013 k = 0.5312-0.2345 0.4082 ( 2618 PWs) bands (ev): -27.0710 -27.0710 -10.7707 -10.7707 -10.5163 -10.5163 -10.4981 -10.4981 -8.9292 -8.9292 0.1144 0.1144 0.9557 0.9557 1.3082 1.3082 6.3817 6.3817 7.2491 7.2491 9.5429 9.5429 10.0716 10.0716 k = 0.5234-0.2481 0.4082 ( 2610 PWs) bands (ev): -27.0709 -27.0709 -10.7704 -10.7704 -10.5161 -10.5161 -10.4974 -10.4974 -8.9312 -8.9312 0.1138 0.1138 0.9595 0.9595 1.3162 1.3162 6.3582 6.3582 7.2231 7.2231 9.5305 9.5305 10.1122 10.1122 k = 0.5156-0.2616 0.4082 ( 2598 PWs) bands (ev): -27.0709 -27.0709 -10.7701 -10.7701 -10.5160 -10.5160 -10.4969 -10.4969 -8.9327 -8.9327 0.1133 0.1133 0.9623 0.9623 1.3222 1.3222 6.3410 6.3410 7.2045 7.2045 9.5216 9.5216 10.1232 10.1232 k = 0.5078-0.2751 0.4082 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5159 -10.5159 -10.4965 -10.4965 -8.9335 -8.9335 0.1131 0.1131 0.9639 0.9639 1.3259 1.3259 6.3307 6.3307 7.1934 7.1934 9.5162 9.5162 10.1294 10.1294 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -27.0709 -27.0709 -10.7700 -10.7700 -10.5159 -10.5159 -10.4964 -10.4964 -8.9338 -8.9338 0.1130 0.1130 0.9645 0.9645 1.3271 1.3271 6.3272 6.3272 7.1897 7.1897 9.5145 9.5145 10.1315 10.1315 Writing output data file KI.save init_run : 0.50s CPU 0.66s WALL ( 1 calls) electrons : 53.65s CPU 54.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 53.65s CPU 54.86s 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 : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 301 calls) cegterg : 49.98s CPU 50.90s WALL ( 455 calls) Called by sum_band: Called by *egterg: h_psi : 30.03s CPU 30.57s WALL ( 7592 calls) s_psi : 0.92s CPU 0.93s WALL ( 7592 calls) g_psi : 0.06s CPU 0.07s WALL ( 6836 calls) cdiaghg : 18.07s CPU 18.52s WALL ( 7137 calls) cegterg:over : 1.24s CPU 1.24s WALL ( 6836 calls) cegterg:upda : 1.05s CPU 1.01s WALL ( 6836 calls) cegterg:last : 0.52s CPU 0.61s WALL ( 1310 calls) cdiaghg:chol : 0.93s CPU 0.97s WALL ( 7137 calls) cdiaghg:inve : 0.25s CPU 0.29s WALL ( 7137 calls) cdiaghg:para : 1.15s CPU 1.23s WALL ( 14274 calls) Called by h_psi: h_psi:vloc : 27.89s CPU 28.48s WALL ( 7592 calls) h_psi:vnl : 2.10s CPU 2.06s WALL ( 7592 calls) add_vuspsi : 1.16s CPU 1.15s WALL ( 7592 calls) General routines calbec : 0.93s CPU 0.89s WALL ( 7592 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 26.18s CPU 26.73s WALL ( 350524 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.13s WALL ( 602 calls) Parallel routines fft_scatter : 9.80s CPU 9.63s WALL ( 350547 calls) PWSCF : 1m 0.98s CPU 1m15.74s WALL This run was terminated on: 11:19:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=