Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:29 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: ./CsCl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 1565 1565 232 Max 55 55 16 1567 1567 235 Sum 1945 1945 547 56377 56377 8393 bravais-lattice index = 14 lattice parameter (alat) = 9.3804 a.u. unit-cell volume = 583.6438 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.380391 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 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: 56377 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 404, 24) NL pseudopotentials 0.30 Mb ( 202, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 404, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) The potential is recalculated from file : ./CsCl.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 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 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 6.0 secs Computing kpt #: 13 total cpu time spent up to now is 6.3 secs Computing kpt #: 14 total cpu time spent up to now is 6.6 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.3 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.0 secs Computing kpt #: 19 total cpu time spent up to now is 8.3 secs Computing kpt #: 20 total cpu time spent up to now is 8.7 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 total cpu time spent up to now is 9.4 secs Computing kpt #: 23 total cpu time spent up to now is 9.8 secs Computing kpt #: 24 total cpu time spent up to now is 10.2 secs Computing kpt #: 25 total cpu time spent up to now is 10.6 secs Computing kpt #: 26 total cpu time spent up to now is 11.0 secs Computing kpt #: 27 total cpu time spent up to now is 11.4 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.2 secs Computing kpt #: 30 total cpu time spent up to now is 12.6 secs Computing kpt #: 31 total cpu time spent up to now is 13.1 secs Computing kpt #: 32 total cpu time spent up to now is 13.5 secs Computing kpt #: 33 total cpu time spent up to now is 13.9 secs Computing kpt #: 34 total cpu time spent up to now is 14.3 secs Computing kpt #: 35 total cpu time spent up to now is 14.6 secs Computing kpt #: 36 total cpu time spent up to now is 15.0 secs Computing kpt #: 37 total cpu time spent up to now is 15.4 secs Computing kpt #: 38 total cpu time spent up to now is 15.7 secs Computing kpt #: 39 total cpu time spent up to now is 16.1 secs Computing kpt #: 40 total cpu time spent up to now is 16.4 secs Computing kpt #: 41 total cpu time spent up to now is 16.7 secs Computing kpt #: 42 total cpu time spent up to now is 17.1 secs Computing kpt #: 43 total cpu time spent up to now is 17.4 secs Computing kpt #: 44 total cpu time spent up to now is 17.8 secs Computing kpt #: 45 total cpu time spent up to now is 18.1 secs Computing kpt #: 46 total cpu time spent up to now is 18.5 secs Computing kpt #: 47 total cpu time spent up to now is 18.8 secs Computing kpt #: 48 total cpu time spent up to now is 19.2 secs Computing kpt #: 49 total cpu time spent up to now is 19.5 secs Computing kpt #: 50 total cpu time spent up to now is 19.9 secs Computing kpt #: 51 total cpu time spent up to now is 20.2 secs Computing kpt #: 52 total cpu time spent up to now is 20.6 secs Computing kpt #: 53 total cpu time spent up to now is 21.0 secs Computing kpt #: 54 total cpu time spent up to now is 21.3 secs Computing kpt #: 55 total cpu time spent up to now is 21.7 secs Computing kpt #: 56 total cpu time spent up to now is 22.1 secs Computing kpt #: 57 total cpu time spent up to now is 22.4 secs Computing kpt #: 58 total cpu time spent up to now is 22.8 secs Computing kpt #: 59 total cpu time spent up to now is 23.2 secs Computing kpt #: 60 total cpu time spent up to now is 23.5 secs Computing kpt #: 61 total cpu time spent up to now is 23.9 secs Computing kpt #: 62 total cpu time spent up to now is 24.3 secs Computing kpt #: 63 total cpu time spent up to now is 24.6 secs Computing kpt #: 64 total cpu time spent up to now is 25.0 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.6 secs Computing kpt #: 67 total cpu time spent up to now is 25.8 secs Computing kpt #: 68 total cpu time spent up to now is 26.1 secs Computing kpt #: 69 total cpu time spent up to now is 26.4 secs Computing kpt #: 70 total cpu time spent up to now is 26.7 secs Computing kpt #: 71 total cpu time spent up to now is 26.9 secs Computing kpt #: 72 total cpu time spent up to now is 27.2 secs Computing kpt #: 73 total cpu time spent up to now is 27.6 secs Computing kpt #: 74 total cpu time spent up to now is 27.9 secs Computing kpt #: 75 total cpu time spent up to now is 28.3 secs Computing kpt #: 76 total cpu time spent up to now is 28.6 secs Computing kpt #: 77 total cpu time spent up to now is 29.0 secs Computing kpt #: 78 total cpu time spent up to now is 29.4 secs Computing kpt #: 79 total cpu time spent up to now is 29.7 secs Computing kpt #: 80 total cpu time spent up to now is 30.1 secs Computing kpt #: 81 total cpu time spent up to now is 30.5 secs Computing kpt #: 82 total cpu time spent up to now is 30.8 secs Computing kpt #: 83 total cpu time spent up to now is 31.3 secs Computing kpt #: 84 total cpu time spent up to now is 31.7 secs Computing kpt #: 85 total cpu time spent up to now is 32.2 secs Computing kpt #: 86 total cpu time spent up to now is 32.7 secs Computing kpt #: 87 total cpu time spent up to now is 33.1 secs Computing kpt #: 88 total cpu time spent up to now is 33.6 secs Computing kpt #: 89 total cpu time spent up to now is 34.0 secs Computing kpt #: 90 total cpu time spent up to now is 34.3 secs Computing kpt #: 91 total cpu time spent up to now is 34.7 secs Computing kpt #: 92 total cpu time spent up to now is 35.0 secs Computing kpt #: 93 total cpu time spent up to now is 35.4 secs Computing kpt #: 94 total cpu time spent up to now is 35.8 secs Computing kpt #: 95 total cpu time spent up to now is 36.1 secs Computing kpt #: 96 total cpu time spent up to now is 36.5 secs Computing kpt #: 97 total cpu time spent up to now is 36.8 secs Computing kpt #: 98 total cpu time spent up to now is 37.2 secs Computing kpt #: 99 total cpu time spent up to now is 37.5 secs Computing kpt #: 100 total cpu time spent up to now is 37.8 secs Computing kpt #: 101 total cpu time spent up to now is 38.2 secs Computing kpt #: 102 total cpu time spent up to now is 38.5 secs Computing kpt #: 103 total cpu time spent up to now is 38.9 secs Computing kpt #: 104 total cpu time spent up to now is 39.2 secs Computing kpt #: 105 total cpu time spent up to now is 39.6 secs Computing kpt #: 106 total cpu time spent up to now is 39.9 secs Computing kpt #: 107 total cpu time spent up to now is 40.2 secs Computing kpt #: 108 total cpu time spent up to now is 40.6 secs Computing kpt #: 109 total cpu time spent up to now is 40.9 secs Computing kpt #: 110 total cpu time spent up to now is 41.3 secs Computing kpt #: 111 total cpu time spent up to now is 41.6 secs Computing kpt #: 112 total cpu time spent up to now is 42.0 secs Computing kpt #: 113 total cpu time spent up to now is 42.3 secs Computing kpt #: 114 total cpu time spent up to now is 42.6 secs Computing kpt #: 115 total cpu time spent up to now is 43.0 secs Computing kpt #: 116 total cpu time spent up to now is 43.3 secs Computing kpt #: 117 total cpu time spent up to now is 43.7 secs Computing kpt #: 118 total cpu time spent up to now is 44.0 secs Computing kpt #: 119 total cpu time spent up to now is 44.4 secs Computing kpt #: 120 total cpu time spent up to now is 44.7 secs Computing kpt #: 121 total cpu time spent up to now is 45.1 secs Computing kpt #: 122 total cpu time spent up to now is 45.4 secs Computing kpt #: 123 total cpu time spent up to now is 45.7 secs Computing kpt #: 124 total cpu time spent up to now is 46.1 secs Computing kpt #: 125 total cpu time spent up to now is 46.4 secs Computing kpt #: 126 total cpu time spent up to now is 46.8 secs Computing kpt #: 127 total cpu time spent up to now is 47.1 secs Computing kpt #: 128 total cpu time spent up to now is 47.5 secs Computing kpt #: 129 total cpu time spent up to now is 47.9 secs Computing kpt #: 130 total cpu time spent up to now is 48.2 secs Computing kpt #: 131 total cpu time spent up to now is 48.6 secs Computing kpt #: 132 total cpu time spent up to now is 48.9 secs Computing kpt #: 133 total cpu time spent up to now is 49.2 secs Computing kpt #: 134 total cpu time spent up to now is 49.6 secs Computing kpt #: 135 total cpu time spent up to now is 49.9 secs Computing kpt #: 136 total cpu time spent up to now is 50.2 secs Computing kpt #: 137 total cpu time spent up to now is 50.5 secs Computing kpt #: 138 total cpu time spent up to now is 50.8 secs Computing kpt #: 139 total cpu time spent up to now is 51.1 secs Computing kpt #: 140 total cpu time spent up to now is 51.5 secs Computing kpt #: 141 total cpu time spent up to now is 51.8 secs Computing kpt #: 142 total cpu time spent up to now is 52.1 secs Computing kpt #: 143 total cpu time spent up to now is 52.5 secs Computing kpt #: 144 total cpu time spent up to now is 52.8 secs Computing kpt #: 145 total cpu time spent up to now is 53.1 secs Computing kpt #: 146 total cpu time spent up to now is 53.5 secs Computing kpt #: 147 total cpu time spent up to now is 53.8 secs Computing kpt #: 148 total cpu time spent up to now is 54.1 secs Computing kpt #: 149 total cpu time spent up to now is 54.5 secs Computing kpt #: 150 total cpu time spent up to now is 54.8 secs Computing kpt #: 151 total cpu time spent up to now is 55.1 secs Computing kpt #: 152 total cpu time spent up to now is 55.5 secs Computing kpt #: 153 total cpu time spent up to now is 55.8 secs Computing kpt #: 154 total cpu time spent up to now is 56.1 secs Computing kpt #: 155 total cpu time spent up to now is 56.5 secs Computing kpt #: 156 total cpu time spent up to now is 56.8 secs Computing kpt #: 157 total cpu time spent up to now is 57.2 secs Computing kpt #: 158 total cpu time spent up to now is 57.5 secs Computing kpt #: 159 total cpu time spent up to now is 57.8 secs Computing kpt #: 160 total cpu time spent up to now is 58.1 secs Computing kpt #: 161 total cpu time spent up to now is 58.5 secs Computing kpt #: 162 total cpu time spent up to now is 58.8 secs Computing kpt #: 163 total cpu time spent up to now is 59.2 secs Computing kpt #: 164 total cpu time spent up to now is 59.5 secs Computing kpt #: 165 total cpu time spent up to now is 59.8 secs Computing kpt #: 166 total cpu time spent up to now is 60.1 secs Computing kpt #: 167 total cpu time spent up to now is 60.4 secs Computing kpt #: 168 total cpu time spent up to now is 60.7 secs Computing kpt #: 169 total cpu time spent up to now is 61.0 secs Computing kpt #: 170 total cpu time spent up to now is 61.3 secs Computing kpt #: 171 total cpu time spent up to now is 61.6 secs Computing kpt #: 172 total cpu time spent up to now is 61.9 secs Computing kpt #: 173 total cpu time spent up to now is 62.2 secs Computing kpt #: 174 total cpu time spent up to now is 62.5 secs Computing kpt #: 175 total cpu time spent up to now is 62.8 secs Computing kpt #: 176 total cpu time spent up to now is 63.0 secs Computing kpt #: 177 total cpu time spent up to now is 63.3 secs Computing kpt #: 178 total cpu time spent up to now is 63.6 secs Computing kpt #: 179 total cpu time spent up to now is 64.2 secs Computing kpt #: 180 total cpu time spent up to now is 64.5 secs Computing kpt #: 181 total cpu time spent up to now is 64.7 secs Computing kpt #: 182 total cpu time spent up to now is 65.0 secs Computing kpt #: 183 total cpu time spent up to now is 65.3 secs Computing kpt #: 184 total cpu time spent up to now is 65.6 secs Computing kpt #: 185 total cpu time spent up to now is 65.9 secs Computing kpt #: 186 total cpu time spent up to now is 66.2 secs Computing kpt #: 187 total cpu time spent up to now is 66.4 secs Computing kpt #: 188 total cpu time spent up to now is 66.7 secs Computing kpt #: 189 total cpu time spent up to now is 67.0 secs Computing kpt #: 190 total cpu time spent up to now is 67.4 secs Computing kpt #: 191 total cpu time spent up to now is 67.7 secs Computing kpt #: 192 total cpu time spent up to now is 68.0 secs Computing kpt #: 193 total cpu time spent up to now is 68.4 secs Computing kpt #: 194 total cpu time spent up to now is 68.7 secs Computing kpt #: 195 total cpu time spent up to now is 69.1 secs Computing kpt #: 196 total cpu time spent up to now is 69.4 secs Computing kpt #: 197 total cpu time spent up to now is 69.8 secs Computing kpt #: 198 total cpu time spent up to now is 70.2 secs Computing kpt #: 199 total cpu time spent up to now is 70.5 secs Computing kpt #: 200 total cpu time spent up to now is 70.9 secs Computing kpt #: 201 total cpu time spent up to now is 71.2 secs Computing kpt #: 202 total cpu time spent up to now is 71.6 secs Computing kpt #: 203 total cpu time spent up to now is 72.0 secs Computing kpt #: 204 total cpu time spent up to now is 72.4 secs Computing kpt #: 205 total cpu time spent up to now is 72.8 secs Computing kpt #: 206 total cpu time spent up to now is 73.3 secs Computing kpt #: 207 total cpu time spent up to now is 73.8 secs Computing kpt #: 208 total cpu time spent up to now is 74.2 secs Computing kpt #: 209 total cpu time spent up to now is 74.7 secs Computing kpt #: 210 total cpu time spent up to now is 75.1 secs Computing kpt #: 211 total cpu time spent up to now is 75.5 secs Computing kpt #: 212 total cpu time spent up to now is 75.8 secs Computing kpt #: 213 total cpu time spent up to now is 76.2 secs Computing kpt #: 214 total cpu time spent up to now is 76.6 secs Computing kpt #: 215 total cpu time spent up to now is 77.0 secs Computing kpt #: 216 total cpu time spent up to now is 77.3 secs Computing kpt #: 217 total cpu time spent up to now is 77.7 secs Computing kpt #: 218 total cpu time spent up to now is 78.1 secs Computing kpt #: 219 total cpu time spent up to now is 78.4 secs Computing kpt #: 220 total cpu time spent up to now is 78.8 secs Computing kpt #: 221 total cpu time spent up to now is 79.0 secs Computing kpt #: 222 total cpu time spent up to now is 79.3 secs Computing kpt #: 223 total cpu time spent up to now is 79.6 secs Computing kpt #: 224 total cpu time spent up to now is 79.9 secs Computing kpt #: 225 total cpu time spent up to now is 80.2 secs Computing kpt #: 226 total cpu time spent up to now is 80.6 secs Computing kpt #: 227 total cpu time spent up to now is 81.0 secs Computing kpt #: 228 total cpu time spent up to now is 81.3 secs Computing kpt #: 229 total cpu time spent up to now is 81.7 secs Computing kpt #: 230 total cpu time spent up to now is 82.1 secs Computing kpt #: 231 total cpu time spent up to now is 82.4 secs Computing kpt #: 232 total cpu time spent up to now is 82.8 secs Computing kpt #: 233 total cpu time spent up to now is 83.3 secs Computing kpt #: 234 total cpu time spent up to now is 83.8 secs Computing kpt #: 235 total cpu time spent up to now is 84.3 secs Computing kpt #: 236 total cpu time spent up to now is 84.7 secs Computing kpt #: 237 total cpu time spent up to now is 85.0 secs Computing kpt #: 238 total cpu time spent up to now is 85.4 secs Computing kpt #: 239 total cpu time spent up to now is 85.7 secs Computing kpt #: 240 total cpu time spent up to now is 86.0 secs Computing kpt #: 241 total cpu time spent up to now is 86.4 secs Computing kpt #: 242 total cpu time spent up to now is 86.6 secs Computing kpt #: 243 total cpu time spent up to now is 86.9 secs Computing kpt #: 244 total cpu time spent up to now is 87.2 secs Computing kpt #: 245 total cpu time spent up to now is 87.5 secs Computing kpt #: 246 total cpu time spent up to now is 87.8 secs Computing kpt #: 247 total cpu time spent up to now is 88.1 secs Computing kpt #: 248 total cpu time spent up to now is 88.4 secs Computing kpt #: 249 total cpu time spent up to now is 88.7 secs Computing kpt #: 250 total cpu time spent up to now is 89.0 secs Computing kpt #: 251 total cpu time spent up to now is 89.2 secs Computing kpt #: 252 total cpu time spent up to now is 89.5 secs Computing kpt #: 253 total cpu time spent up to now is 89.8 secs Computing kpt #: 254 total cpu time spent up to now is 90.1 secs Computing kpt #: 255 total cpu time spent up to now is 90.3 secs Computing kpt #: 256 total cpu time spent up to now is 90.6 secs Computing kpt #: 257 total cpu time spent up to now is 90.9 secs Computing kpt #: 258 total cpu time spent up to now is 91.1 secs Computing kpt #: 259 total cpu time spent up to now is 91.4 secs Computing kpt #: 260 total cpu time spent up to now is 91.7 secs Computing kpt #: 261 total cpu time spent up to now is 92.0 secs Computing kpt #: 262 total cpu time spent up to now is 92.3 secs Computing kpt #: 263 total cpu time spent up to now is 92.5 secs Computing kpt #: 264 total cpu time spent up to now is 92.8 secs Computing kpt #: 265 total cpu time spent up to now is 93.1 secs Computing kpt #: 266 total cpu time spent up to now is 93.4 secs Computing kpt #: 267 total cpu time spent up to now is 93.7 secs Computing kpt #: 268 total cpu time spent up to now is 94.0 secs Computing kpt #: 269 total cpu time spent up to now is 94.4 secs Computing kpt #: 270 total cpu time spent up to now is 94.7 secs Computing kpt #: 271 total cpu time spent up to now is 95.0 secs Computing kpt #: 272 total cpu time spent up to now is 95.4 secs Computing kpt #: 273 total cpu time spent up to now is 95.7 secs Computing kpt #: 274 total cpu time spent up to now is 96.1 secs Computing kpt #: 275 total cpu time spent up to now is 96.5 secs Computing kpt #: 276 total cpu time spent up to now is 96.8 secs Computing kpt #: 277 total cpu time spent up to now is 97.2 secs Computing kpt #: 278 total cpu time spent up to now is 97.6 secs Computing kpt #: 279 total cpu time spent up to now is 97.9 secs Computing kpt #: 280 total cpu time spent up to now is 98.3 secs Computing kpt #: 281 total cpu time spent up to now is 99.0 secs Computing kpt #: 282 total cpu time spent up to now is 99.4 secs Computing kpt #: 283 total cpu time spent up to now is 99.8 secs Computing kpt #: 284 total cpu time spent up to now is 100.3 secs Computing kpt #: 285 total cpu time spent up to now is 100.7 secs Computing kpt #: 286 total cpu time spent up to now is 101.1 secs Computing kpt #: 287 total cpu time spent up to now is 101.4 secs Computing kpt #: 288 total cpu time spent up to now is 101.8 secs Computing kpt #: 289 total cpu time spent up to now is 102.1 secs Computing kpt #: 290 total cpu time spent up to now is 102.4 secs Computing kpt #: 291 total cpu time spent up to now is 102.8 secs Computing kpt #: 292 total cpu time spent up to now is 103.1 secs Computing kpt #: 293 total cpu time spent up to now is 103.5 secs Computing kpt #: 294 total cpu time spent up to now is 103.8 secs Computing kpt #: 295 total cpu time spent up to now is 104.2 secs Computing kpt #: 296 total cpu time spent up to now is 104.5 secs Computing kpt #: 297 total cpu time spent up to now is 104.9 secs Computing kpt #: 298 total cpu time spent up to now is 105.2 secs Computing kpt #: 299 total cpu time spent up to now is 105.6 secs Computing kpt #: 300 total cpu time spent up to now is 105.9 secs Computing kpt #: 301 total cpu time spent up to now is 106.3 secs ethr = 6.25E-08, avg # of iterations = 25.0 total cpu time spent up to now is 106.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -16.4008 -16.4008 -10.5592 -10.5592 -5.0431 -5.0431 -3.5745 -3.5745 -3.5745 -3.5745 1.1852 1.1852 1.3490 1.3490 1.3490 1.3490 6.3280 6.3280 8.1567 8.1567 8.1567 8.1567 8.2007 8.2007 k = 0.0111-0.0064 0.0091 ( 7095 PWs) bands (ev): -16.4007 -16.4007 -10.5593 -10.5593 -5.0432 -5.0432 -3.5747 -3.5747 -3.5744 -3.5744 1.1845 1.1845 1.3473 1.3473 1.3490 1.3490 6.3316 6.3316 8.1554 8.1554 8.1595 8.1595 8.2017 8.2017 k = 0.0222-0.0128 0.0181 ( 7075 PWs) bands (ev): -16.4004 -16.4004 -10.5596 -10.5596 -5.0434 -5.0434 -3.5755 -3.5755 -3.5742 -3.5742 1.1821 1.1821 1.3422 1.3422 1.3490 1.3490 6.3425 6.3425 8.1497 8.1497 8.1681 8.1681 8.2065 8.2065 k = 0.0333-0.0192 0.0272 ( 7051 PWs) bands (ev): -16.4001 -16.4001 -10.5602 -10.5602 -5.0437 -5.0437 -3.5768 -3.5768 -3.5739 -3.5739 1.1780 1.1780 1.3341 1.3341 1.3489 1.3489 6.3603 6.3603 8.1372 8.1372 8.1823 8.1823 8.2178 8.2178 k = 0.0444-0.0257 0.0363 ( 7027 PWs) bands (ev): -16.3995 -16.3995 -10.5610 -10.5610 -5.0442 -5.0442 -3.5786 -3.5786 -3.5735 -3.5735 1.1718 1.1718 1.3238 1.3238 1.3488 1.3488 6.3848 6.3848 8.1176 8.1176 8.2021 8.2021 8.2361 8.2361 k = 0.0556-0.0321 0.0454 ( 7031 PWs) bands (ev): -16.3989 -16.3989 -10.5621 -10.5621 -5.0449 -5.0449 -3.5809 -3.5809 -3.5731 -3.5731 1.1630 1.1630 1.3120 1.3120 1.3487 1.3487 6.4156 6.4156 8.0919 8.0919 8.2276 8.2276 8.2609 8.2609 k = 0.0667-0.0385 0.0544 ( 7031 PWs) bands (ev): -16.3980 -16.3980 -10.5633 -10.5633 -5.0457 -5.0457 -3.5837 -3.5837 -3.5728 -3.5728 1.1512 1.1512 1.2999 1.2999 1.3486 1.3486 6.4522 6.4522 8.0607 8.0607 8.2586 8.2586 8.2918 8.2918 k = 0.0778-0.0449 0.0635 ( 7031 PWs) bands (ev): -16.3971 -16.3971 -10.5647 -10.5647 -5.0468 -5.0468 -3.5869 -3.5869 -3.5727 -3.5727 1.1360 1.1360 1.2883 1.2883 1.3485 1.3485 6.4940 6.4940 8.0248 8.0248 8.2950 8.2950 8.3286 8.3286 k = 0.0889-0.0513 0.0726 ( 7051 PWs) bands (ev): -16.3960 -16.3960 -10.5663 -10.5663 -5.0482 -5.0482 -3.5906 -3.5906 -3.5728 -3.5728 1.1174 1.1174 1.2781 1.2781 1.3485 1.3485 6.5406 6.5406 7.9850 7.9850 8.3368 8.3368 8.3709 8.3709 k = 0.1000-0.0577 0.0816 ( 7051 PWs) bands (ev): -16.3948 -16.3948 -10.5679 -10.5679 -5.0498 -5.0498 -3.5948 -3.5948 -3.5733 -3.5733 1.0957 1.0957 1.2695 1.2695 1.3485 1.3485 6.5912 6.5912 7.9418 7.9418 8.3840 8.3840 8.4188 8.4188 k = 0.1111-0.0642 0.0907 ( 7067 PWs) bands (ev): -16.3934 -16.3934 -10.5697 -10.5697 -5.0517 -5.0517 -3.5993 -3.5993 -3.5743 -3.5743 1.0718 1.0718 1.2624 1.2624 1.3486 1.3486 6.6454 6.6454 7.8958 7.8958 8.4363 8.4363 8.4721 8.4721 k = 0.1222-0.0706 0.0998 ( 7067 PWs) bands (ev): -16.3920 -16.3920 -10.5716 -10.5716 -5.0540 -5.0540 -3.6043 -3.6043 -3.5760 -3.5760 1.0464 1.0464 1.2567 1.2567 1.3488 1.3488 6.7027 6.7027 7.8475 7.8475 8.4937 8.4937 8.5305 8.5305 k = 0.1333-0.0770 0.1089 ( 7067 PWs) bands (ev): -16.3904 -16.3904 -10.5735 -10.5735 -5.0567 -5.0567 -3.6096 -3.6096 -3.5784 -3.5784 1.0206 1.0206 1.2521 1.2521 1.3491 1.3491 6.7624 6.7624 7.7974 7.7974 8.5561 8.5561 8.5940 8.5940 k = 0.1444-0.0834 0.1179 ( 7059 PWs) bands (ev): -16.3888 -16.3888 -10.5754 -10.5754 -5.0597 -5.0597 -3.6153 -3.6153 -3.5817 -3.5817 0.9953 0.9953 1.2484 1.2484 1.3495 1.3495 6.8243 6.8243 7.7461 7.7461 8.6233 8.6233 8.6624 8.6624 k = 0.1556-0.0898 0.1270 ( 7063 PWs) bands (ev): -16.3871 -16.3871 -10.5773 -10.5773 -5.0632 -5.0632 -3.6212 -3.6212 -3.5861 -3.5861 0.9712 0.9712 1.2454 1.2454 1.3501 1.3501 6.8879 6.8879 7.6938 7.6938 8.6951 8.6951 8.7355 8.7355 k = 0.1667-0.0962 0.1361 ( 7055 PWs) bands (ev): -16.3853 -16.3853 -10.5791 -10.5791 -5.0671 -5.0671 -3.6275 -3.6275 -3.5916 -3.5916 0.9490 0.9490 1.2430 1.2430 1.3509 1.3509 6.9530 6.9530 7.6410 7.6410 8.7714 8.7714 8.8133 8.8133 k = 0.1778-0.1026 0.1452 ( 7047 PWs) bands (ev): -16.3834 -16.3834 -10.5809 -10.5809 -5.0714 -5.0714 -3.6340 -3.6340 -3.5983 -3.5983 0.9293 0.9293 1.2411 1.2411 1.3518 1.3518 7.0192 7.0192 7.5880 7.5880 8.8521 8.8521 8.8953 8.8953 k = 0.1889-0.1091 0.1542 ( 7039 PWs) bands (ev): -16.3815 -16.3815 -10.5826 -10.5826 -5.0762 -5.0762 -3.6408 -3.6408 -3.6063 -3.6063 0.9125 0.9125 1.2396 1.2396 1.3529 1.3529 7.0863 7.0863 7.5352 7.5352 8.9369 8.9369 8.9815 8.9815 k = 0.2000-0.1155 0.1633 ( 7047 PWs) bands (ev): -16.3795 -16.3795 -10.5842 -10.5842 -5.0815 -5.0815 -3.6477 -3.6477 -3.6156 -3.6156 0.8991 0.8991 1.2385 1.2385 1.3543 1.3543 7.1542 7.1542 7.4827 7.4827 9.0257 9.0257 9.0715 9.0715 k = 0.2111-0.1219 0.1724 ( 7047 PWs) bands (ev): -16.3775 -16.3775 -10.5856 -10.5856 -5.0873 -5.0873 -3.6548 -3.6548 -3.6264 -3.6264 0.8894 0.8894 1.2377 1.2377 1.3558 1.3558 7.2227 7.2227 7.4308 7.4308 9.1181 9.1181 9.1651 9.1651 k = 0.2222-0.1283 0.1814 ( 7039 PWs) bands (ev): -16.3755 -16.3755 -10.5869 -10.5869 -5.0935 -5.0935 -3.6620 -3.6620 -3.6385 -3.6385 0.8836 0.8836 1.2372 1.2372 1.3575 1.3575 7.2918 7.2918 7.3797 7.3797 9.2140 9.2140 9.2614 9.2615 k = 0.2333-0.1347 0.1905 ( 7035 PWs) bands (ev): -16.3734 -16.3734 -10.5880 -10.5880 -5.1002 -5.1002 -3.6693 -3.6693 -3.6519 -3.6519 0.8818 0.8818 1.2370 1.2370 1.3594 1.3594 7.3297 7.3297 7.3612 7.3612 9.3131 9.3131 9.3588 9.3588 k = 0.2444-0.1411 0.1996 ( 7059 PWs) bands (ev): -16.3714 -16.3714 -10.5889 -10.5889 -5.1074 -5.1074 -3.6766 -3.6766 -3.6666 -3.6666 0.8841 0.8841 1.2371 1.2371 1.3615 1.3615 7.2808 7.2808 7.4310 7.4310 9.4151 9.4151 9.4457 9.4457 k = 0.2556-0.1475 0.2087 ( 7047 PWs) bands (ev): -16.3693 -16.3693 -10.5896 -10.5896 -5.1149 -5.1149 -3.6840 -3.6840 -3.6825 -3.6825 0.8904 0.8904 1.2374 1.2374 1.3638 1.3638 7.2332 7.2332 7.5010 7.5010 9.4970 9.4970 9.5196 9.5196 k = 0.2667-0.1540 0.2177 ( 7035 PWs) bands (ev): -16.3673 -16.3673 -10.5901 -10.5901 -5.1229 -5.1229 -3.6994 -3.6994 -3.6913 -3.6913 0.9006 0.9006 1.2379 1.2379 1.3663 1.3663 7.1871 7.1871 7.5712 7.5712 9.5346 9.5346 9.6264 9.6264 k = 0.2778-0.1604 0.2268 ( 7043 PWs) bands (ev): -16.3653 -16.3653 -10.5904 -10.5904 -5.1312 -5.1312 -3.7172 -3.7172 -3.6986 -3.6986 0.9146 0.9146 1.2387 1.2387 1.3689 1.3689 7.1426 7.1426 7.6413 7.6413 9.5703 9.5703 9.7350 9.7350 k = 0.2889-0.1668 0.2359 ( 7051 PWs) bands (ev): -16.3634 -16.3634 -10.5906 -10.5906 -5.1398 -5.1398 -3.7357 -3.7357 -3.7057 -3.7057 0.9320 0.9320 1.2396 1.2396 1.3717 1.3717 7.0998 7.0998 7.7113 7.7113 9.6055 9.6055 9.8448 9.8448 k = 0.3000-0.1732 0.2449 ( 7051 PWs) bands (ev): -16.3614 -16.3614 -10.5905 -10.5905 -5.1486 -5.1486 -3.7547 -3.7547 -3.7128 -3.7128 0.9527 0.9527 1.2407 1.2407 1.3745 1.3745 7.0587 7.0587 7.7811 7.7811 9.6405 9.6405 9.9555 9.9555 k = 0.3111-0.1796 0.2540 ( 7043 PWs) bands (ev): -16.3596 -16.3596 -10.5903 -10.5903 -5.1577 -5.1577 -3.7741 -3.7741 -3.7197 -3.7197 0.9762 0.9762 1.2419 1.2419 1.3775 1.3775 7.0195 7.0195 7.8504 7.8504 9.6753 9.6753 10.0661 10.0661 k = 0.3222-0.1860 0.2631 ( 7035 PWs) bands (ev): -16.3578 -16.3578 -10.5899 -10.5899 -5.1669 -5.1669 -3.7936 -3.7936 -3.7263 -3.7263 1.0022 1.0022 1.2433 1.2433 1.3804 1.3804 6.9822 6.9822 7.9189 7.9189 9.7098 9.7098 10.1759 10.1759 k = 0.3333-0.1925 0.2722 ( 7019 PWs) bands (ev): -16.3561 -16.3561 -10.5894 -10.5894 -5.1761 -5.1761 -3.8131 -3.8131 -3.7328 -3.7328 1.0302 1.0302 1.2448 1.2448 1.3835 1.3835 6.9469 6.9469 7.9864 7.9864 9.7438 9.7438 10.2832 10.2832 k = 0.3444-0.1989 0.2812 ( 7047 PWs) bands (ev): -16.3544 -16.3544 -10.5887 -10.5887 -5.1854 -5.1854 -3.8323 -3.8323 -3.7390 -3.7390 1.0597 1.0597 1.2464 1.2464 1.3865 1.3865 6.9137 6.9137 8.0526 8.0526 9.7771 9.7771 10.3842 10.3842 k = 0.3556-0.2053 0.2903 ( 7055 PWs) bands (ev): -16.3528 -16.3528 -10.5879 -10.5879 -5.1945 -5.1945 -3.8510 -3.8510 -3.7449 -3.7449 1.0902 1.0902 1.2481 1.2481 1.3895 1.3895 6.8825 6.8825 8.1171 8.1171 9.8096 9.8096 10.4631 10.4631 k = 0.3667-0.2117 0.2994 ( 7055 PWs) bands (ev): -16.3514 -16.3514 -10.5871 -10.5871 -5.2035 -5.2035 -3.8691 -3.8691 -3.7505 -3.7505 1.1212 1.1212 1.2500 1.2500 1.3924 1.3924 6.8535 6.8535 8.1793 8.1793 9.8409 9.8409 10.4859 10.4859 k = 0.3778-0.2181 0.3085 ( 7055 PWs) bands (ev): -16.3500 -16.3500 -10.5862 -10.5862 -5.2121 -5.2121 -3.8864 -3.8864 -3.7557 -3.7557 1.1521 1.1521 1.2519 1.2519 1.3953 1.3953 6.8267 6.8267 8.2388 8.2388 9.8709 9.8709 10.4753 10.4753 k = 0.3889-0.2245 0.3175 ( 7047 PWs) bands (ev): -16.3487 -16.3487 -10.5852 -10.5852 -5.2205 -5.2205 -3.9027 -3.9027 -3.7606 -3.7606 1.1821 1.1821 1.2541 1.2541 1.3980 1.3980 6.8022 6.8022 8.2950 8.2950 9.8993 9.8993 10.4587 10.4587 k = 0.4000-0.2309 0.3266 ( 7035 PWs) bands (ev): -16.3475 -16.3475 -10.5843 -10.5843 -5.2284 -5.2284 -3.9178 -3.9178 -3.7651 -3.7651 1.2103 1.2103 1.2572 1.2572 1.4005 1.4005 6.7798 6.7798 8.3475 8.3475 9.9259 9.9259 10.4431 10.4431 k = 0.4111-0.2374 0.3357 ( 7051 PWs) bands (ev): -16.3465 -16.3465 -10.5833 -10.5833 -5.2357 -5.2357 -3.9317 -3.9317 -3.7691 -3.7691 1.2341 1.2341 1.2631 1.2631 1.4029 1.4029 6.7598 6.7598 8.3955 8.3955 9.9505 9.9505 10.4313 10.4313 k = 0.4222-0.2438 0.3447 ( 7067 PWs) bands (ev): -16.3455 -16.3455 -10.5824 -10.5824 -5.2424 -5.2424 -3.9442 -3.9442 -3.7728 -3.7728 1.2475 1.2475 1.2772 1.2772 1.4050 1.4050 6.7420 6.7420 8.4386 8.4386 9.9728 9.9728 10.4248 10.4248 k = 0.4333-0.2502 0.3538 ( 7059 PWs) bands (ev): -16.3447 -16.3447 -10.5816 -10.5816 -5.2484 -5.2484 -3.9553 -3.9553 -3.7760 -3.7760 1.2524 1.2524 1.2972 1.2972 1.4070 1.4070 6.7266 6.7266 8.4764 8.4764 9.9927 9.9927 10.4245 10.4245 k = 0.4444-0.2566 0.3629 ( 7058 PWs) bands (ev): -16.3440 -16.3440 -10.5809 -10.5809 -5.2536 -5.2536 -3.9647 -3.9647 -3.7787 -3.7787 1.2548 1.2548 1.3167 1.3167 1.4086 1.4086 6.7136 6.7136 8.5086 8.5086 10.0098 10.0098 10.4303 10.4303 k = 0.4556-0.2630 0.3720 ( 7062 PWs) bands (ev): -16.3434 -16.3434 -10.5803 -10.5803 -5.2580 -5.2580 -3.9726 -3.9726 -3.7809 -3.7809 1.2563 1.2563 1.3338 1.3338 1.4100 1.4100 6.7028 6.7028 8.5349 8.5349 10.0242 10.0242 10.4416 10.4416 k = 0.4667-0.2694 0.3810 ( 7066 PWs) bands (ev): -16.3430 -16.3430 -10.5798 -10.5798 -5.2615 -5.2615 -3.9787 -3.9787 -3.7827 -3.7827 1.2573 1.2573 1.3475 1.3475 1.4111 1.4111 6.6945 6.6945 8.5552 8.5552 10.0355 10.0355 10.4564 10.4564 k = 0.4778-0.2758 0.3901 ( 7062 PWs) bands (ev): -16.3426 -16.3426 -10.5794 -10.5794 -5.2640 -5.2640 -3.9832 -3.9832 -3.7839 -3.7839 1.2580 1.2580 1.3576 1.3576 1.4119 1.4119 6.6885 6.6885 8.5697 8.5697 10.0436 10.0436 10.4719 10.4719 k = 0.4889-0.2823 0.3992 ( 7054 PWs) bands (ev): -16.3425 -16.3425 -10.5792 -10.5792 -5.2655 -5.2655 -3.9858 -3.9858 -3.7847 -3.7847 1.2584 1.2584 1.3637 1.3637 1.4124 1.4124 6.6849 6.6849 8.5783 8.5783 10.0486 10.0486 10.4839 10.4839 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -16.3424 -16.3424 -10.5791 -10.5791 -5.2660 -5.2660 -3.9867 -3.9867 -3.7849 -3.7849 1.2585 1.2585 1.3657 1.3657 1.4126 1.4126 6.6837 6.6837 8.5812 8.5812 10.0502 10.0502 10.4884 10.4884 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -16.3424 -16.3424 -10.5791 -10.5791 -5.2660 -5.2660 -3.9867 -3.9867 -3.7849 -3.7849 1.2585 1.2585 1.3657 1.3657 1.4126 1.4126 6.6837 6.6837 8.5812 8.5812 10.0502 10.0502 10.4884 10.4884 k = 0.5000-0.2761 0.4171 ( 7054 PWs) bands (ev): -16.3424 -16.3424 -10.5792 -10.5792 -5.2658 -5.2658 -3.9864 -3.9864 -3.7847 -3.7847 1.2576 1.2576 1.3656 1.3656 1.4114 1.4114 6.6866 6.6866 8.5845 8.5845 10.0530 10.0530 10.4722 10.4722 k = 0.5000-0.2636 0.4260 ( 7058 PWs) bands (ev): -16.3424 -16.3424 -10.5795 -10.5795 -5.2653 -5.2653 -3.9856 -3.9856 -3.7841 -3.7841 1.2547 1.2547 1.3650 1.3650 1.4081 1.4081 6.6953 6.6953 8.5944 8.5944 10.0613 10.0613 10.4265 10.4265 k = 0.5000-0.2510 0.4349 ( 7058 PWs) bands (ev): -16.3423 -16.3423 -10.5799 -10.5799 -5.2644 -5.2644 -3.9842 -3.9842 -3.7831 -3.7831 1.2496 1.2496 1.3640 1.3640 1.4029 1.4029 6.7096 6.7096 8.6105 8.6105 10.0753 10.0753 10.3578 10.3578 k = 0.5000-0.2385 0.4437 ( 7054 PWs) bands (ev): -16.3423 -16.3423 -10.5805 -10.5805 -5.2631 -5.2631 -3.9823 -3.9823 -3.7817 -3.7817 1.2423 1.2423 1.3626 1.3626 1.3964 1.3964 6.7297 6.7297 8.6326 8.6326 10.0949 10.0949 10.2729 10.2729 k = 0.5000-0.2259 0.4526 ( 7046 PWs) bands (ev): -16.3422 -16.3422 -10.5813 -10.5813 -5.2616 -5.2616 -3.9800 -3.9800 -3.7797 -3.7797 1.2322 1.2322 1.3605 1.3605 1.3894 1.3894 6.7554 6.7554 8.6599 8.6599 10.1200 10.1200 10.1768 10.1768 k = 0.5000-0.2134 0.4615 ( 7038 PWs) bands (ev): -16.3422 -16.3422 -10.5823 -10.5823 -5.2597 -5.2597 -3.9774 -3.9774 -3.7774 -3.7774 1.2192 1.2192 1.3575 1.3575 1.3827 1.3827 6.7868 6.7868 8.6919 8.6919 10.0715 10.0715 10.1522 10.1522 k = 0.5000-0.2008 0.4704 ( 7044 PWs) bands (ev): -16.3421 -16.3421 -10.5833 -10.5833 -5.2577 -5.2577 -3.9746 -3.9746 -3.7745 -3.7745 1.2032 1.2032 1.3537 1.3537 1.3771 1.3771 6.8236 6.8236 8.7278 8.7278 9.9615 9.9615 10.1893 10.1893 k = 0.5000-0.1883 0.4792 ( 7048 PWs) bands (ev): -16.3420 -16.3420 -10.5845 -10.5845 -5.2554 -5.2554 -3.9716 -3.9716 -3.7711 -3.7711 1.1842 1.1842 1.3490 1.3490 1.3727 1.3727 6.8658 6.8658 8.7666 8.7666 9.8470 9.8470 10.2325 10.2325 k = 0.5000-0.1757 0.4881 ( 7040 PWs) bands (ev): -16.3419 -16.3419 -10.5857 -10.5857 -5.2529 -5.2529 -3.9686 -3.9686 -3.7673 -3.7673 1.1625 1.1625 1.3441 1.3441 1.3694 1.3694 6.9134 6.9134 8.8076 8.8076 9.7294 9.7294 10.2814 10.2814 k = 0.5000-0.1632 0.4970 ( 7038 PWs) bands (ev): -16.3418 -16.3418 -10.5871 -10.5871 -5.2504 -5.2504 -3.9657 -3.9657 -3.7629 -3.7629 1.1387 1.1387 1.3394 1.3394 1.3667 1.3667 6.9662 6.9662 8.8496 8.8496 9.6096 9.6096 10.3356 10.3356 k = 0.5000-0.1506 0.5059 ( 7032 PWs) bands (ev): -16.3417 -16.3417 -10.5884 -10.5884 -5.2478 -5.2478 -3.9628 -3.9628 -3.7582 -3.7582 1.1134 1.1134 1.3349 1.3349 1.3645 1.3645 7.0241 7.0241 8.8920 8.8920 9.4881 9.4881 10.3942 10.3942 k = 0.5000-0.1381 0.5147 ( 7040 PWs) bands (ev): -16.3416 -16.3416 -10.5898 -10.5898 -5.2451 -5.2451 -3.9602 -3.9602 -3.7531 -3.7531 1.0872 1.0872 1.3310 1.3310 1.3625 1.3625 7.0869 7.0869 8.9338 8.9338 9.3655 9.3655 10.4558 10.4558 k = 0.5000-0.1255 0.5236 ( 7040 PWs) bands (ev): -16.3415 -16.3415 -10.5911 -10.5911 -5.2425 -5.2425 -3.9579 -3.9579 -3.7477 -3.7477 1.0608 1.0608 1.3274 1.3274 1.3606 1.3606 7.1546 7.1546 8.9742 8.9742 9.2425 9.2425 10.5173 10.5173 k = 0.5000-0.1130 0.5325 ( 7042 PWs) bands (ev): -16.3414 -16.3414 -10.5924 -10.5924 -5.2400 -5.2400 -3.9558 -3.9558 -3.7423 -3.7423 1.0349 1.0349 1.3243 1.3243 1.3590 1.3590 7.2269 7.2269 9.0126 9.0126 9.1194 9.1194 10.5731 10.5731 k = 0.5000-0.1004 0.5414 ( 7034 PWs) bands (ev): -16.3413 -16.3413 -10.5937 -10.5937 -5.2376 -5.2376 -3.9540 -3.9540 -3.7368 -3.7368 1.0100 1.0100 1.3216 1.3216 1.3574 1.3574 7.3038 7.3038 8.9957 8.9957 9.0492 9.0492 10.6143 10.6143 k = 0.5000-0.0879 0.5502 ( 7038 PWs) bands (ev): -16.3413 -16.3413 -10.5948 -10.5948 -5.2354 -5.2354 -3.9524 -3.9524 -3.7315 -3.7315 0.9868 0.9868 1.3193 1.3193 1.3560 1.3560 7.3850 7.3850 8.8738 8.8738 9.0817 9.0817 10.6337 10.6337 k = 0.5000-0.0753 0.5591 ( 7042 PWs) bands (ev): -16.3412 -16.3412 -10.5959 -10.5959 -5.2334 -5.2334 -3.9511 -3.9511 -3.7265 -3.7265 0.9655 0.9655 1.3173 1.3173 1.3548 1.3548 7.4705 7.4705 8.7525 8.7525 9.1110 9.1110 10.6351 10.6351 k = 0.5000-0.0628 0.5680 ( 7054 PWs) bands (ev): -16.3411 -16.3411 -10.5968 -10.5968 -5.2316 -5.2316 -3.9501 -3.9501 -3.7220 -3.7220 0.9468 0.9468 1.3156 1.3156 1.3537 1.3537 7.5599 7.5599 8.6325 8.6325 9.1365 9.1365 10.6276 10.6276 k = 0.5000-0.0502 0.5769 ( 7060 PWs) bands (ev): -16.3411 -16.3411 -10.5976 -10.5976 -5.2301 -5.2301 -3.9493 -3.9493 -3.7180 -3.7180 0.9310 0.9310 1.3142 1.3142 1.3528 1.3528 7.6532 7.6532 8.5140 8.5140 9.1578 9.1578 10.6173 10.6173 k = 0.5000-0.0377 0.5857 ( 7056 PWs) bands (ev): -16.3410 -16.3410 -10.5982 -10.5982 -5.2289 -5.2289 -3.9487 -3.9487 -3.7148 -3.7148 0.9184 0.9184 1.3132 1.3132 1.3521 1.3521 7.7502 7.7502 8.3974 8.3974 9.1746 9.1746 10.6073 10.6073 k = 0.5000-0.0251 0.5946 ( 7072 PWs) bands (ev): -16.3410 -16.3410 -10.5987 -10.5987 -5.2281 -5.2281 -3.9483 -3.9483 -3.7125 -3.7125 0.9092 0.9092 1.3124 1.3124 1.3516 1.3516 7.8506 7.8506 8.2829 8.2829 9.1869 9.1869 10.5993 10.5993 k = 0.5000-0.0126 0.6035 ( 7072 PWs) bands (ev): -16.3410 -16.3410 -10.5989 -10.5989 -5.2276 -5.2276 -3.9481 -3.9481 -3.7110 -3.7110 0.9036 0.9036 1.3120 1.3120 1.3512 1.3512 7.9542 7.9542 8.1708 8.1708 9.1943 9.1943 10.5942 10.5942 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2274 -5.2274 -3.9480 -3.9480 -3.7105 -3.7105 0.9017 0.9017 1.3118 1.3118 1.3511 1.3511 8.0561 8.0561 8.0661 8.0661 9.1967 9.1967 10.5925 10.5925 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2274 -5.2274 -3.9480 -3.9480 -3.7105 -3.7105 0.9017 0.9017 1.3118 1.3118 1.3511 1.3511 8.0561 8.0561 8.0661 8.0661 9.1967 9.1967 10.5925 10.5925 k = 0.4922 0.0135 0.6124 ( 7069 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2273 -5.2273 -3.9477 -3.9477 -3.7107 -3.7107 0.9026 0.9026 1.3114 1.3114 1.3506 1.3506 7.9847 7.9847 8.1400 8.1400 9.1966 9.1966 10.5938 10.5938 k = 0.4844 0.0271 0.6124 ( 7069 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2271 -5.2271 -3.9468 -3.9468 -3.7112 -3.7112 0.9052 0.9052 1.3100 1.3100 1.3491 1.3491 7.9120 7.9120 8.2206 8.2206 9.1966 9.1966 10.5971 10.5971 k = 0.4766 0.0406 0.6124 ( 7047 PWs) bands (ev): -16.3411 -16.3411 -10.5990 -10.5990 -5.2267 -5.2267 -3.9454 -3.9454 -3.7121 -3.7121 0.9094 0.9094 1.3075 1.3075 1.3470 1.3470 7.8431 7.8431 8.3028 8.3028 9.1971 9.1971 10.6020 10.6020 k = 0.4688 0.0541 0.6124 ( 7049 PWs) bands (ev): -16.3412 -16.3412 -10.5990 -10.5990 -5.2263 -5.2263 -3.9436 -3.9436 -3.7133 -3.7133 0.9153 0.9153 1.3034 1.3034 1.3446 1.3446 7.7783 7.7783 8.3863 8.3863 9.1983 9.1983 10.6079 10.6079 k = 0.4609 0.0677 0.6124 ( 7042 PWs) bands (ev): -16.3413 -16.3413 -10.5990 -10.5990 -5.2258 -5.2258 -3.9413 -3.9413 -3.7148 -3.7148 0.9228 0.9228 1.2976 1.2976 1.3422 1.3422 7.7179 7.7179 8.4706 8.4706 9.2005 9.2005 10.6145 10.6145 k = 0.4531 0.0812 0.6124 ( 7049 PWs) bands (ev): -16.3414 -16.3414 -10.5989 -10.5989 -5.2252 -5.2252 -3.9387 -3.9387 -3.7167 -3.7167 0.9318 0.9318 1.2899 1.2899 1.3402 1.3402 7.6621 7.6621 8.5551 8.5551 9.2037 9.2037 10.6215 10.6215 k = 0.4453 0.0947 0.6124 ( 7047 PWs) bands (ev): -16.3415 -16.3415 -10.5989 -10.5989 -5.2246 -5.2246 -3.9358 -3.9358 -3.7187 -3.7187 0.9422 0.9422 1.2802 1.2802 1.3387 1.3387 7.6112 7.6112 8.6392 8.6392 9.2079 9.2079 10.6285 10.6285 k = 0.4375 0.1083 0.6124 ( 7034 PWs) bands (ev): -16.3416 -16.3416 -10.5989 -10.5989 -5.2240 -5.2240 -3.9328 -3.9328 -3.7209 -3.7209 0.9537 0.9537 1.2690 1.2690 1.3376 1.3376 7.5652 7.5652 8.7220 8.7220 9.2131 9.2131 10.6355 10.6355 k = 0.4297 0.1218 0.6124 ( 7043 PWs) bands (ev): -16.3418 -16.3418 -10.5989 -10.5989 -5.2234 -5.2234 -3.9297 -3.9297 -3.7233 -3.7233 0.9662 0.9662 1.2564 1.2564 1.3368 1.3368 7.5244 7.5244 8.8025 8.8025 9.2190 9.2190 10.6424 10.6424 k = 0.4219 0.1353 0.6124 ( 7043 PWs) bands (ev): -16.3419 -16.3419 -10.5988 -10.5988 -5.2229 -5.2229 -3.9266 -3.9266 -3.7256 -3.7256 0.9795 0.9795 1.2429 1.2429 1.3362 1.3362 7.4888 7.4888 8.8794 8.8794 9.2253 9.2253 10.6492 10.6492 k = 0.4141 0.1488 0.6124 ( 7047 PWs) bands (ev): -16.3420 -16.3420 -10.5988 -10.5988 -5.2224 -5.2224 -3.9238 -3.9238 -3.7278 -3.7278 0.9931 0.9931 1.2289 1.2289 1.3358 1.3358 7.4585 7.4585 8.9509 8.9509 9.2316 9.2316 10.6556 10.6556 k = 0.4062 0.1624 0.6124 ( 7037 PWs) bands (ev): -16.3421 -16.3421 -10.5988 -10.5988 -5.2220 -5.2220 -3.9212 -3.9212 -3.7298 -3.7298 1.0066 1.0066 1.2150 1.2150 1.3356 1.3356 7.4336 7.4336 9.0149 9.0149 9.2376 9.2376 10.6610 10.6610 k = 0.3984 0.1759 0.6124 ( 7037 PWs) bands (ev): -16.3421 -16.3421 -10.5988 -10.5988 -5.2216 -5.2216 -3.9191 -3.9191 -3.7315 -3.7315 1.0192 1.0192 1.2020 1.2020 1.3354 1.3354 7.4142 7.4142 9.0689 9.0689 9.2429 9.2429 10.6612 10.6612 k = 0.3906 0.1894 0.6124 ( 7026 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2214 -5.2214 -3.9174 -3.9174 -3.7328 -3.7328 1.0299 1.0299 1.1910 1.1910 1.3353 1.3353 7.4003 7.4003 9.1103 9.1103 9.2470 9.2470 10.6431 10.6431 k = 0.3828 0.2030 0.6124 ( 7028 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9164 -3.9164 -3.7336 -3.7336 1.0373 1.0373 1.1834 1.1834 1.3352 1.3352 7.3920 7.3920 9.1363 9.1363 9.2497 9.2497 10.6219 10.6219 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.3672 0.2120 0.5996 ( 7046 PWs) bands (ev): -16.3424 -16.3424 -10.6007 -10.6007 -5.2160 -5.2160 -3.9078 -3.9078 -3.7277 -3.7277 1.0174 1.0174 1.1595 1.1595 1.3323 1.3323 7.4707 7.4707 9.0611 9.0611 9.2990 9.2990 10.5447 10.5447 k = 0.3594 0.2075 0.5869 ( 7036 PWs) bands (ev): -16.3426 -16.3426 -10.6025 -10.6025 -5.2106 -5.2106 -3.8992 -3.8992 -3.7214 -3.7214 0.9948 0.9948 1.1387 1.1387 1.3295 1.3295 7.5544 7.5544 8.9790 8.9790 9.3402 9.3402 10.4696 10.4696 k = 0.3516 0.2030 0.5741 ( 7040 PWs) bands (ev): -16.3429 -16.3429 -10.6043 -10.6043 -5.2050 -5.2050 -3.8903 -3.8903 -3.7148 -3.7148 0.9724 0.9724 1.1185 1.1185 1.3266 1.3266 7.6396 7.6396 8.8995 8.8995 9.3725 9.3725 10.3923 10.3923 k = 0.3438 0.1985 0.5613 ( 7038 PWs) bands (ev): -16.3433 -16.3433 -10.6059 -10.6059 -5.1993 -5.1993 -3.8811 -3.8811 -3.7080 -3.7080 0.9505 0.9505 1.0989 1.0989 1.3238 1.3238 7.7254 7.7254 8.8226 8.8226 9.3949 9.3949 10.3139 10.3139 k = 0.3359 0.1940 0.5486 ( 7034 PWs) bands (ev): -16.3438 -16.3438 -10.6075 -10.6075 -5.1935 -5.1935 -3.8716 -3.8716 -3.7011 -3.7011 0.9292 0.9292 1.0802 1.0802 1.3210 1.3210 7.8109 7.8109 8.7486 8.7486 9.4074 9.4074 10.2347 10.2347 k = 0.3281 0.1894 0.5358 ( 7044 PWs) bands (ev): -16.3443 -16.3443 -10.6090 -10.6090 -5.1876 -5.1876 -3.8620 -3.8620 -3.6941 -3.6941 0.9088 0.9088 1.0624 1.0624 1.3182 1.3182 7.8948 7.8948 8.6775 8.6775 9.4110 9.4110 10.1552 10.1552 k = 0.3203 0.1849 0.5231 ( 7031 PWs) bands (ev): -16.3449 -16.3449 -10.6104 -10.6104 -5.1816 -5.1816 -3.8522 -3.8522 -3.6870 -3.6870 0.8895 0.8895 1.0457 1.0457 1.3155 1.3155 7.9756 7.9756 8.6093 8.6093 9.4073 9.4073 10.0755 10.0755 k = 0.3125 0.1804 0.5103 ( 7035 PWs) bands (ev): -16.3456 -16.3456 -10.6116 -10.6116 -5.1755 -5.1755 -3.8422 -3.8422 -3.6799 -3.6799 0.8713 0.8713 1.0301 1.0301 1.3130 1.3130 8.0516 8.0516 8.5442 8.5442 9.3987 9.3987 9.9960 9.9960 k = 0.3047 0.1759 0.4976 ( 7037 PWs) bands (ev): -16.3463 -16.3463 -10.6126 -10.6126 -5.1695 -5.1695 -3.8321 -3.8321 -3.6728 -3.6728 0.8546 0.8546 1.0159 1.0159 1.3105 1.3105 8.1208 8.1208 8.4822 8.4822 9.3876 9.3876 9.9170 9.9170 k = 0.2969 0.1714 0.4848 ( 7051 PWs) bands (ev): -16.3472 -16.3472 -10.6135 -10.6135 -5.1634 -5.1634 -3.8219 -3.8219 -3.6658 -3.6658 0.8393 0.8393 1.0031 1.0031 1.3082 1.3082 8.1808 8.1808 8.4234 8.4234 9.3768 9.3768 9.8386 9.8386 k = 0.2891 0.1669 0.4720 ( 7047 PWs) bands (ev): -16.3481 -16.3481 -10.6141 -10.6141 -5.1574 -5.1574 -3.8117 -3.8117 -3.6589 -3.6589 0.8258 0.8258 0.9917 0.9917 1.3060 1.3060 8.2292 8.2292 8.3680 8.3680 9.3688 9.3688 9.7611 9.7611 k = 0.2812 0.1624 0.4593 ( 7049 PWs) bands (ev): -16.3492 -16.3492 -10.6146 -10.6146 -5.1513 -5.1513 -3.8014 -3.8014 -3.6521 -3.6521 0.8139 0.8139 0.9818 0.9818 1.3039 1.3039 8.2630 8.2630 8.3167 8.3167 9.3653 9.3653 9.6847 9.6847 k = 0.2734 0.1579 0.4465 ( 7049 PWs) bands (ev): -16.3503 -16.3503 -10.6149 -10.6149 -5.1454 -5.1454 -3.7911 -3.7911 -3.6454 -3.6454 0.8040 0.8040 0.9736 0.9736 1.3020 1.3020 8.2612 8.2612 8.2892 8.2892 9.3673 9.3673 9.6100 9.6100 k = 0.2656 0.1534 0.4338 ( 7053 PWs) bands (ev): -16.3515 -16.3515 -10.6149 -10.6149 -5.1395 -5.1395 -3.7807 -3.7807 -3.6390 -3.6390 0.7961 0.7961 0.9670 0.9670 1.3003 1.3003 8.2181 8.2181 8.2905 8.2905 9.3737 9.3737 9.5379 9.5379 k = 0.2578 0.1488 0.4210 ( 7053 PWs) bands (ev): -16.3529 -16.3529 -10.6147 -10.6147 -5.1337 -5.1337 -3.7705 -3.7705 -3.6328 -3.6328 0.7901 0.7901 0.9621 0.9621 1.2988 1.2988 8.1759 8.1759 8.2790 8.2790 9.3795 9.3795 9.4724 9.4724 k = 0.2500 0.1443 0.4082 ( 7069 PWs) bands (ev): -16.3543 -16.3543 -10.6143 -10.6143 -5.1280 -5.1280 -3.7603 -3.7603 -3.6269 -3.6269 0.7863 0.7863 0.9590 0.9590 1.2974 1.2974 8.1368 8.1368 8.2540 8.2540 9.3606 9.3606 9.4354 9.4354 k = 0.2422 0.1398 0.3955 ( 7061 PWs) bands (ev): -16.3557 -16.3557 -10.6137 -10.6137 -5.1225 -5.1225 -3.7502 -3.7502 -3.6213 -3.6213 0.7846 0.7846 0.9576 0.9576 1.2963 1.2963 8.1010 8.1010 8.2171 8.2171 9.3042 9.3042 9.4370 9.4370 k = 0.2344 0.1353 0.3827 ( 7065 PWs) bands (ev): -16.3573 -16.3573 -10.6129 -10.6129 -5.1171 -5.1171 -3.7402 -3.7402 -3.6159 -3.6159 0.7850 0.7850 0.9579 0.9579 1.2953 1.2953 8.0684 8.0684 8.1704 8.1704 9.2392 9.2392 9.4459 9.4459 k = 0.2266 0.1308 0.3700 ( 7069 PWs) bands (ev): -16.3589 -16.3589 -10.6119 -10.6119 -5.1119 -5.1119 -3.7304 -3.7304 -3.6109 -3.6109 0.7876 0.7876 0.9600 0.9600 1.2946 1.2946 8.0391 8.0391 8.1155 8.1155 9.1737 9.1737 9.4517 9.4517 k = 0.2188 0.1263 0.3572 ( 7065 PWs) bands (ev): -16.3607 -16.3607 -10.6106 -10.6106 -5.1068 -5.1068 -3.7207 -3.7207 -3.6063 -3.6063 0.7923 0.7923 0.9638 0.9638 1.2941 1.2941 8.0127 8.0127 8.0545 8.0545 9.1092 9.1092 9.4512 9.4512 k = 0.2109 0.1218 0.3445 ( 7081 PWs) bands (ev): -16.3624 -16.3624 -10.6092 -10.6092 -5.1019 -5.1019 -3.7113 -3.7113 -3.6019 -3.6019 0.7992 0.7992 0.9692 0.9692 1.2938 1.2938 7.9805 7.9805 7.9972 7.9972 9.0462 9.0462 9.4427 9.4427 k = 0.2031 0.1173 0.3317 ( 7065 PWs) bands (ev): -16.3643 -16.3643 -10.6076 -10.6076 -5.0972 -5.0972 -3.7020 -3.7020 -3.5980 -3.5980 0.8080 0.8080 0.9763 0.9763 1.2937 1.2937 7.9134 7.9134 7.9739 7.9739 8.9849 8.9849 9.4254 9.4254 k = 0.1953 0.1128 0.3189 ( 7065 PWs) bands (ev): -16.3661 -16.3661 -10.6058 -10.6058 -5.0927 -5.0927 -3.6930 -3.6930 -3.5944 -3.5944 0.8189 0.8189 0.9850 0.9850 1.2938 1.2938 7.8388 7.8388 7.9577 7.9577 8.9255 8.9255 9.3987 9.3987 k = 0.1875 0.1083 0.3062 ( 7073 PWs) bands (ev): -16.3681 -16.3681 -10.6038 -10.6038 -5.0884 -5.0884 -3.6842 -3.6842 -3.5911 -3.5911 0.8316 0.8316 0.9952 0.9952 1.2941 1.2941 7.7611 7.7611 7.9451 7.9451 8.8680 8.8680 9.3627 9.3627 k = 0.1797 0.1037 0.2934 ( 7071 PWs) bands (ev): -16.3700 -16.3700 -10.6017 -10.6017 -5.0843 -5.0843 -3.6756 -3.6756 -3.5882 -3.5882 0.8461 0.8461 1.0068 1.0068 1.2946 1.2946 7.6811 7.6811 7.9358 7.9358 8.8126 8.8126 9.3178 9.3178 k = 0.1719 0.0992 0.2807 ( 7075 PWs) bands (ev): -16.3720 -16.3720 -10.5995 -10.5995 -5.0804 -5.0804 -3.6674 -3.6674 -3.5856 -3.5856 0.8623 0.8623 1.0198 1.0198 1.2954 1.2954 7.5994 7.5994 7.9297 7.9297 8.7592 8.7592 9.2646 9.2646 k = 0.1641 0.0947 0.2679 ( 7073 PWs) bands (ev): -16.3740 -16.3740 -10.5972 -10.5972 -5.0768 -5.0768 -3.6594 -3.6594 -3.5833 -3.5833 0.8799 0.8799 1.0339 1.0339 1.2963 1.2963 7.5165 7.5165 7.9266 7.9266 8.7080 8.7080 9.2042 9.2042 k = 0.1562 0.0902 0.2552 ( 7071 PWs) bands (ev): -16.3759 -16.3759 -10.5947 -10.5947 -5.0733 -5.0733 -3.6518 -3.6518 -3.5813 -3.5813 0.8988 0.8988 1.0492 1.0492 1.2975 1.2975 7.4329 7.4329 7.9266 7.9266 8.6589 8.6589 9.1378 9.1378 k = 0.1484 0.0857 0.2424 ( 7069 PWs) bands (ev): -16.3779 -16.3779 -10.5922 -10.5922 -5.0701 -5.0701 -3.6445 -3.6445 -3.5796 -3.5796 0.9188 0.9188 1.0655 1.0655 1.2989 1.2989 7.3491 7.3491 7.9293 7.9293 8.6121 8.6121 9.0670 9.0670 k = 0.1406 0.0812 0.2296 ( 7073 PWs) bands (ev): -16.3799 -16.3799 -10.5897 -10.5897 -5.0671 -5.0671 -3.6375 -3.6375 -3.5782 -3.5782 0.9397 0.9397 1.0827 1.0827 1.3005 1.3005 7.2655 7.2655 7.9347 7.9347 8.5675 8.5675 8.9934 8.9934 k = 0.1328 0.0767 0.2169 ( 7057 PWs) bands (ev): -16.3818 -16.3818 -10.5871 -10.5871 -5.0642 -5.0642 -3.6308 -3.6308 -3.5770 -3.5770 0.9611 0.9611 1.1007 1.1007 1.3023 1.3023 7.1827 7.1827 7.9426 7.9426 8.5251 8.5251 8.9187 8.9187 k = 0.1250 0.0722 0.2041 ( 7057 PWs) bands (ev): -16.3837 -16.3837 -10.5846 -10.5846 -5.0616 -5.0616 -3.6245 -3.6245 -3.5761 -3.5761 0.9829 0.9829 1.1193 1.1193 1.3043 1.3043 7.1010 7.1010 7.9529 7.9529 8.4851 8.4851 8.8441 8.8441 k = 0.1172 0.0677 0.1914 ( 7065 PWs) bands (ev): -16.3855 -16.3855 -10.5820 -10.5820 -5.0592 -5.0592 -3.6185 -3.6185 -3.5753 -3.5753 1.0048 1.0048 1.1384 1.1384 1.3066 1.3066 7.0210 7.0210 7.9652 7.9652 8.4473 8.4473 8.7708 8.7708 k = 0.1094 0.0631 0.1786 ( 7061 PWs) bands (ev): -16.3873 -16.3873 -10.5795 -10.5795 -5.0570 -5.0570 -3.6129 -3.6129 -3.5748 -3.5748 1.0263 1.0263 1.1578 1.1578 1.3091 1.3091 6.9431 6.9431 7.9793 7.9793 8.4119 8.4119 8.6997 8.6997 k = 0.1016 0.0586 0.1659 ( 7057 PWs) bands (ev): -16.3890 -16.3890 -10.5771 -10.5771 -5.0549 -5.0549 -3.6077 -3.6077 -3.5744 -3.5744 1.0473 1.0473 1.1775 1.1775 1.3119 1.3119 6.8679 6.8679 7.9950 7.9950 8.3788 8.3788 8.6317 8.6317 k = 0.0938 0.0541 0.1531 ( 7065 PWs) bands (ev): -16.3906 -16.3906 -10.5747 -10.5747 -5.0531 -5.0531 -3.6028 -3.6028 -3.5741 -3.5741 1.0674 1.0674 1.1972 1.1972 1.3149 1.3149 6.7957 6.7957 8.0118 8.0118 8.3481 8.3481 8.5673 8.5673 k = 0.0859 0.0496 0.1403 ( 7059 PWs) bands (ev): -16.3921 -16.3921 -10.5724 -10.5724 -5.0514 -5.0514 -3.5983 -3.5983 -3.5739 -3.5739 1.0863 1.0863 1.2168 1.2168 1.3181 1.3181 6.7272 6.7272 8.0296 8.0296 8.3198 8.3198 8.5070 8.5070 k = 0.0781 0.0451 0.1276 ( 7055 PWs) bands (ev): -16.3935 -16.3935 -10.5703 -10.5703 -5.0499 -5.0499 -3.5942 -3.5942 -3.5738 -3.5738 1.1039 1.1039 1.2360 1.2360 1.3215 1.3215 6.6627 6.6627 8.0478 8.0478 8.2939 8.2939 8.4511 8.4511 k = 0.0703 0.0406 0.1148 ( 7047 PWs) bands (ev): -16.3948 -16.3948 -10.5683 -10.5683 -5.0486 -5.0486 -3.5905 -3.5905 -3.5738 -3.5738 1.1199 1.1199 1.2545 1.2545 1.3252 1.3252 6.6027 6.6027 8.0661 8.0661 8.2703 8.2703 8.4000 8.4000 k = 0.0625 0.0361 0.1021 ( 7047 PWs) bands (ev): -16.3960 -16.3960 -10.5665 -10.5665 -5.0474 -5.0474 -3.5871 -3.5871 -3.5739 -3.5739 1.1341 1.1341 1.2722 1.2722 1.3289 1.3289 6.5476 6.5476 8.0840 8.0840 8.2490 8.2490 8.3541 8.3541 k = 0.0547 0.0316 0.0893 ( 7045 PWs) bands (ev): -16.3971 -16.3971 -10.5648 -10.5648 -5.0463 -5.0463 -3.5842 -3.5842 -3.5740 -3.5740 1.1465 1.1465 1.2887 1.2887 1.3327 1.3327 6.4980 6.4980 8.1010 8.1010 8.2300 8.2300 8.3135 8.3135 k = 0.0469 0.0271 0.0765 ( 7043 PWs) bands (ev): -16.3981 -16.3981 -10.5634 -10.5634 -5.0455 -5.0455 -3.5816 -3.5816 -3.5741 -3.5741 1.1572 1.1572 1.3037 1.3037 1.3364 1.3364 6.4540 6.4540 8.1167 8.1167 8.2133 8.2133 8.2788 8.2788 k = 0.0391 0.0226 0.0638 ( 7043 PWs) bands (ev): -16.3989 -16.3989 -10.5621 -10.5621 -5.0447 -5.0447 -3.5794 -3.5794 -3.5742 -3.5742 1.1660 1.1660 1.3169 1.3169 1.3398 1.3398 6.4162 6.4162 8.1303 8.1303 8.1985 8.1985 8.2502 8.2502 k = 0.0312 0.0180 0.0510 ( 7033 PWs) bands (ev): -16.3995 -16.3995 -10.5610 -10.5610 -5.0441 -5.0441 -3.5777 -3.5777 -3.5743 -3.5743 1.1731 1.1731 1.3281 1.3281 1.3429 1.3429 6.3848 6.3848 8.1414 8.1414 8.1854 8.1854 8.2283 8.2283 k = 0.0234 0.0135 0.0383 ( 7043 PWs) bands (ev): -16.4001 -16.4001 -10.5602 -10.5602 -5.0437 -5.0437 -3.5763 -3.5763 -3.5744 -3.5744 1.1784 1.1784 1.3371 1.3371 1.3455 1.3455 6.3601 6.3601 8.1494 8.1494 8.1740 8.1740 8.2135 8.2135 k = 0.0156 0.0090 0.0255 ( 7065 PWs) bands (ev): -16.4004 -16.4004 -10.5596 -10.5596 -5.0433 -5.0433 -3.5753 -3.5753 -3.5744 -3.5744 1.1822 1.1822 1.3437 1.3437 1.3474 1.3474 6.3423 6.3423 8.1542 8.1542 8.1648 8.1648 8.2052 8.2052 k = 0.0078 0.0045 0.0128 ( 7101 PWs) bands (ev): -16.4007 -16.4007 -10.5593 -10.5593 -5.0432 -5.0432 -3.5747 -3.5747 -3.5745 -3.5745 1.1845 1.1845 1.3477 1.3477 1.3486 1.3486 6.3316 6.3316 8.1562 8.1562 8.1588 8.1588 8.2016 8.2016 k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -16.4008 -16.4008 -10.5592 -10.5592 -5.0431 -5.0431 -3.5745 -3.5745 -3.5745 -3.5745 1.1852 1.1852 1.3490 1.3490 1.3490 1.3490 6.3280 6.3280 8.1567 8.1567 8.1567 8.1567 8.2007 8.2007 k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -16.4008 -16.4008 -10.5592 -10.5592 -5.0431 -5.0431 -3.5745 -3.5745 -3.5745 -3.5745 1.1852 1.1852 1.3490 1.3490 1.3490 1.3490 6.3280 6.3280 8.1567 8.1567 8.1567 8.1567 8.2007 8.2007 k = 0.0128 0.0074 0.0052 ( 7098 PWs) bands (ev): -16.4007 -16.4007 -10.5593 -10.5593 -5.0432 -5.0432 -3.5747 -3.5747 -3.5745 -3.5745 1.1845 1.1845 1.3479 1.3479 1.3484 1.3484 6.3316 6.3316 8.1566 8.1566 8.1585 8.1585 8.2015 8.2015 k = 0.0256 0.0148 0.0105 ( 7074 PWs) bands (ev): -16.4004 -16.4004 -10.5596 -10.5596 -5.0433 -5.0433 -3.5752 -3.5752 -3.5745 -3.5745 1.1822 1.1822 1.3447 1.3447 1.3463 1.3463 6.3425 6.3425 8.1557 8.1557 8.1638 8.1638 8.2047 8.2047 k = 0.0385 0.0222 0.0157 ( 7053 PWs) bands (ev): -16.4001 -16.4001 -10.5602 -10.5602 -5.0437 -5.0437 -3.5760 -3.5760 -3.5746 -3.5746 1.1785 1.1785 1.3393 1.3393 1.3430 1.3430 6.3605 6.3605 8.1534 8.1534 8.1728 8.1728 8.2110 8.2110 k = 0.0513 0.0296 0.0209 ( 7035 PWs) bands (ev): -16.3995 -16.3995 -10.5611 -10.5611 -5.0441 -5.0441 -3.5772 -3.5772 -3.5747 -3.5747 1.1733 1.1733 1.3319 1.3319 1.3383 1.3383 6.3856 6.3856 8.1489 8.1489 8.1852 8.1852 8.2213 8.2213 k = 0.0641 0.0370 0.0262 ( 7041 PWs) bands (ev): -16.3989 -16.3989 -10.5621 -10.5621 -5.0447 -5.0447 -3.5787 -3.5787 -3.5748 -3.5748 1.1666 1.1666 1.3226 1.3226 1.3324 1.3324 6.4176 6.4176 8.1424 8.1424 8.2012 8.2012 8.2358 8.2358 k = 0.0769 0.0444 0.0314 ( 7050 PWs) bands (ev): -16.3980 -16.3980 -10.5634 -10.5634 -5.0454 -5.0454 -3.5806 -3.5806 -3.5749 -3.5749 1.1584 1.1584 1.3116 1.3116 1.3252 1.3252 6.4564 6.4564 8.1343 8.1343 8.2207 8.2207 8.2543 8.2543 k = 0.0897 0.0518 0.0366 ( 7050 PWs) bands (ev): -16.3971 -16.3971 -10.5649 -10.5649 -5.0462 -5.0462 -3.5827 -3.5827 -3.5751 -3.5751 1.1488 1.1488 1.2989 1.2989 1.3169 1.3169 6.5017 6.5017 8.1251 8.1251 8.2436 8.2436 8.2766 8.2766 k = 0.1026 0.0592 0.0419 ( 7051 PWs) bands (ev): -16.3960 -16.3960 -10.5667 -10.5667 -5.0472 -5.0472 -3.5851 -3.5851 -3.5753 -3.5753 1.1378 1.1378 1.2850 1.2850 1.3075 1.3075 6.5532 6.5532 8.1153 8.1153 8.2700 8.2700 8.3026 8.3026 k = 0.1154 0.0666 0.0471 ( 7060 PWs) bands (ev): -16.3948 -16.3948 -10.5686 -10.5686 -5.0482 -5.0482 -3.5878 -3.5878 -3.5755 -3.5755 1.1254 1.1254 1.2698 1.2698 1.2971 1.2971 6.6107 6.6107 8.1054 8.1054 8.2998 8.2998 8.3323 8.3323 k = 0.1282 0.0740 0.0523 ( 7060 PWs) bands (ev): -16.3935 -16.3935 -10.5706 -10.5706 -5.0493 -5.0493 -3.5907 -3.5907 -3.5757 -3.5757 1.1117 1.1117 1.2537 1.2537 1.2857 1.2857 6.6738 6.6738 8.0958 8.0958 8.3328 8.3328 8.3653 8.3653 k = 0.1410 0.0814 0.0576 ( 7048 PWs) bands (ev): -16.3920 -16.3920 -10.5729 -10.5729 -5.0506 -5.0506 -3.5939 -3.5939 -3.5759 -3.5759 1.0967 1.0967 1.2368 1.2368 1.2735 1.2735 6.7422 6.7422 8.0870 8.0870 8.3691 8.3691 8.4018 8.4018 k = 0.1538 0.0888 0.0628 ( 7069 PWs) bands (ev): -16.3905 -16.3905 -10.5753 -10.5753 -5.0519 -5.0519 -3.5973 -3.5973 -3.5761 -3.5761 1.0804 1.0804 1.2195 1.2195 1.2605 1.2605 6.8156 6.8156 8.0794 8.0794 8.4086 8.4086 8.4415 8.4415 k = 0.1667 0.0962 0.0680 ( 7066 PWs) bands (ev): -16.3889 -16.3889 -10.5779 -10.5779 -5.0533 -5.0533 -3.6009 -3.6009 -3.5764 -3.5764 1.0631 1.0631 1.2018 1.2018 1.2469 1.2469 6.8934 6.8934 8.0733 8.0733 8.4512 8.4512 8.4845 8.4845 k = 0.1795 0.1036 0.0733 ( 7072 PWs) bands (ev): -16.3872 -16.3872 -10.5806 -10.5806 -5.0547 -5.0547 -3.6046 -3.6046 -3.5767 -3.5767 1.0447 1.0447 1.1839 1.1839 1.2327 1.2327 6.9752 6.9752 8.0693 8.0693 8.4968 8.4968 8.5305 8.5305 k = 0.1923 0.1110 0.0785 ( 7069 PWs) bands (ev): -16.3854 -16.3854 -10.5833 -10.5833 -5.0563 -5.0563 -3.6085 -3.6085 -3.5769 -3.5769 1.0254 1.0254 1.1660 1.1660 1.2181 1.2181 7.0605 7.0605 8.0675 8.0675 8.5453 8.5453 8.5795 8.5795 k = 0.2051 0.1184 0.0837 ( 7066 PWs) bands (ev): -16.3836 -16.3836 -10.5862 -10.5862 -5.0578 -5.0578 -3.6125 -3.6125 -3.5772 -3.5772 1.0054 1.0054 1.1483 1.1483 1.2031 1.2031 7.1487 7.1487 8.0686 8.0686 8.5966 8.5966 8.6314 8.6314 k = 0.2179 0.1258 0.0890 ( 7069 PWs) bands (ev): -16.3817 -16.3817 -10.5892 -10.5892 -5.0595 -5.0595 -3.6166 -3.6166 -3.5775 -3.5775 0.9847 0.9847 1.1307 1.1307 1.1878 1.1878 7.2389 7.2389 8.0729 8.0729 8.6505 8.6505 8.6861 8.6861 k = 0.2308 0.1332 0.0942 ( 7069 PWs) bands (ev): -16.3798 -16.3798 -10.5922 -10.5922 -5.0611 -5.0611 -3.6207 -3.6207 -3.5777 -3.5777 0.9637 0.9637 1.1135 1.1135 1.1724 1.1724 7.3304 7.3304 8.0810 8.0810 8.7069 8.7069 8.7433 8.7433 k = 0.2436 0.1406 0.0994 ( 7075 PWs) bands (ev): -16.3779 -16.3779 -10.5952 -10.5952 -5.0628 -5.0628 -3.6249 -3.6249 -3.5780 -3.5780 0.9425 0.9425 1.0966 1.0966 1.1570 1.1570 7.4219 7.4219 8.0937 8.0937 8.7655 8.7655 8.8029 8.8029 k = 0.2564 0.1480 0.1047 ( 7075 PWs) bands (ev): -16.3760 -16.3760 -10.5982 -10.5982 -5.0644 -5.0644 -3.6290 -3.6290 -3.5783 -3.5783 0.9212 0.9212 1.0801 1.0801 1.1416 1.1416 7.5120 7.5120 8.1120 8.1120 8.8263 8.8263 8.8647 8.8647 k = 0.2692 0.1554 0.1099 ( 7069 PWs) bands (ev): -16.3740 -16.3740 -10.6013 -10.6013 -5.0661 -5.0661 -3.6332 -3.6332 -3.5786 -3.5786 0.9000 0.9000 1.0641 1.0641 1.1264 1.1264 7.5988 7.5988 8.1373 8.1373 8.8889 8.8889 8.9285 8.9285 k = 0.2821 0.1628 0.1151 ( 7069 PWs) bands (ev): -16.3721 -16.3721 -10.6043 -10.6043 -5.0678 -5.0678 -3.6373 -3.6373 -3.5788 -3.5788 0.8791 0.8791 1.0486 1.0486 1.1114 1.1114 7.6802 7.6802 8.1710 8.1710 8.9532 8.9532 8.9940 8.9940 k = 0.2949 0.1702 0.1204 ( 7075 PWs) bands (ev): -16.3702 -16.3702 -10.6072 -10.6072 -5.0694 -5.0694 -3.6413 -3.6413 -3.5791 -3.5791 0.8587 0.8587 1.0336 1.0336 1.0967 1.0967 7.7537 7.7537 8.2150 8.2150 9.0187 9.0187 9.0610 9.0610 k = 0.3077 0.1776 0.1256 ( 7084 PWs) bands (ev): -16.3684 -16.3684 -10.6101 -10.6101 -5.0710 -5.0710 -3.6452 -3.6452 -3.5793 -3.5793 0.8389 0.8389 1.0193 1.0193 1.0825 1.0825 7.8177 7.8177 8.2701 8.2701 9.0852 9.0852 9.1291 9.1291 k = 0.3205 0.1850 0.1308 ( 7078 PWs) bands (ev): -16.3666 -16.3666 -10.6129 -10.6129 -5.0726 -5.0726 -3.6490 -3.6490 -3.5795 -3.5795 0.8198 0.8198 1.0056 1.0056 1.0687 1.0687 7.8718 7.8718 8.3358 8.3358 9.1523 9.1523 9.1978 9.1978 k = 0.3333 0.1925 0.1361 ( 7072 PWs) bands (ev): -16.3649 -16.3649 -10.6156 -10.6156 -5.0741 -5.0741 -3.6526 -3.6526 -3.5798 -3.5798 0.8016 0.8016 0.9927 0.9927 1.0556 1.0556 7.9169 7.9169 8.4103 8.4103 9.2195 9.2195 9.2669 9.2669 k = 0.3462 0.1999 0.1413 ( 7063 PWs) bands (ev): -16.3633 -16.3633 -10.6182 -10.6182 -5.0755 -5.0755 -3.6561 -3.6561 -3.5800 -3.5800 0.7843 0.7843 0.9805 0.9805 1.0431 1.0431 7.9549 7.9549 8.4906 8.4906 9.2863 9.2863 9.3356 9.3356 k = 0.3590 0.2073 0.1466 ( 7081 PWs) bands (ev): -16.3617 -16.3617 -10.6207 -10.6207 -5.0769 -5.0769 -3.6594 -3.6594 -3.5802 -3.5802 0.7680 0.7680 0.9690 0.9690 1.0314 1.0314 7.9875 7.9875 8.5739 8.5739 9.3522 9.3522 9.4036 9.4036 k = 0.3718 0.2147 0.1518 ( 7069 PWs) bands (ev): -16.3602 -16.3602 -10.6230 -10.6230 -5.0782 -5.0782 -3.6625 -3.6625 -3.5803 -3.5803 0.7529 0.7529 0.9585 0.9585 1.0205 1.0205 8.0161 8.0161 8.6574 8.6574 9.4165 9.4165 9.4700 9.4700 k = 0.3846 0.2221 0.1570 ( 7057 PWs) bands (ev): -16.3589 -16.3589 -10.6251 -10.6251 -5.0793 -5.0793 -3.6653 -3.6653 -3.5805 -3.5805 0.7390 0.7390 0.9487 0.9487 1.0104 1.0104 8.0417 8.0417 8.7390 8.7390 9.4785 9.4785 9.5341 9.5341 k = 0.3974 0.2295 0.1623 ( 7069 PWs) bands (ev): -16.3577 -16.3577 -10.6270 -10.6270 -5.0804 -5.0804 -3.6679 -3.6679 -3.5806 -3.5806 0.7264 0.7264 0.9400 0.9400 1.0012 1.0012 8.0646 8.0646 8.8168 8.8168 9.5374 9.5374 9.5952 9.5952 k = 0.4103 0.2369 0.1675 ( 7060 PWs) bands (ev): -16.3565 -16.3565 -10.6288 -10.6288 -5.0814 -5.0814 -3.6702 -3.6702 -3.5808 -3.5808 0.7151 0.7151 0.9321 0.9321 0.9930 0.9930 8.0852 8.0852 8.8892 8.8892 9.5924 9.5924 9.6524 9.6524 k = 0.4231 0.2443 0.1727 ( 7060 PWs) bands (ev): -16.3556 -16.3556 -10.6303 -10.6303 -5.0823 -5.0823 -3.6722 -3.6722 -3.5809 -3.5809 0.7053 0.7053 0.9253 0.9253 0.9859 0.9859 8.1035 8.1035 8.9549 8.9549 9.6425 9.6425 9.7046 9.7046 k = 0.4359 0.2517 0.1780 ( 7054 PWs) bands (ev): -16.3547 -16.3547 -10.6316 -10.6316 -5.0830 -5.0830 -3.6739 -3.6739 -3.5810 -3.5810 0.6969 0.6969 0.9194 0.9194 0.9797 0.9797 8.1194 8.1194 9.0125 9.0125 9.6870 9.6870 9.7510 9.7510 k = 0.4487 0.2591 0.1832 ( 7063 PWs) bands (ev): -16.3540 -16.3540 -10.6327 -10.6327 -5.0836 -5.0836 -3.6754 -3.6754 -3.5811 -3.5811 0.6899 0.6899 0.9146 0.9146 0.9746 0.9746 8.1327 8.1327 9.0610 9.0610 9.7249 9.7249 9.7906 9.7906 k = 0.4615 0.2665 0.1884 ( 7066 PWs) bands (ev): -16.3535 -16.3535 -10.6336 -10.6336 -5.0841 -5.0841 -3.6765 -3.6765 -3.5811 -3.5811 0.6845 0.6845 0.9108 0.9108 0.9707 0.9707 8.1433 8.1433 9.0997 9.0997 9.7553 9.7553 9.8224 9.8224 k = 0.4744 0.2739 0.1937 ( 7063 PWs) bands (ev): -16.3531 -16.3531 -10.6342 -10.6342 -5.0844 -5.0844 -3.6773 -3.6773 -3.5812 -3.5812 0.6806 0.6806 0.9081 0.9081 0.9678 0.9678 8.1510 8.1510 9.1278 9.1278 9.7777 9.7777 9.8458 9.8458 k = 0.4872 0.2813 0.1989 ( 7063 PWs) bands (ev): -16.3529 -16.3529 -10.6346 -10.6346 -5.0846 -5.0846 -3.6778 -3.6778 -3.5812 -3.5812 0.6783 0.6783 0.9065 0.9065 0.9661 0.9661 8.1556 8.1556 9.1448 9.1448 9.7913 9.7913 9.8601 9.8601 k = 0.5000 0.2887 0.2041 ( 7030 PWs) bands (ev): -16.3528 -16.3528 -10.6347 -10.6347 -5.0847 -5.0847 -3.6780 -3.6780 -3.5812 -3.5812 0.6775 0.6775 0.9059 0.9059 0.9655 0.9655 8.1572 8.1572 9.1505 9.1505 9.7959 9.7959 9.8649 9.8649 k = 0.5000 0.2887 0.2041 ( 7030 PWs) bands (ev): -16.3528 -16.3528 -10.6347 -10.6347 -5.0847 -5.0847 -3.6780 -3.6780 -3.5812 -3.5812 0.6775 0.6775 0.9059 0.9059 0.9655 0.9655 8.1572 8.1572 9.1505 9.1505 9.7959 9.7959 9.8649 9.8649 k = 0.5045 0.2758 0.2114 ( 7071 PWs) bands (ev): -16.3528 -16.3528 -10.6346 -10.6346 -5.0850 -5.0850 -3.6784 -3.6784 -3.5818 -3.5818 0.6786 0.6786 0.9066 0.9066 0.9661 0.9661 8.1574 8.1574 9.1447 9.1447 9.7977 9.7977 9.8665 9.8665 k = 0.5089 0.2629 0.2187 ( 7073 PWs) bands (ev): -16.3527 -16.3527 -10.6343 -10.6343 -5.0860 -5.0860 -3.6798 -3.6798 -3.5837 -3.5837 0.6820 0.6820 0.9088 0.9088 0.9681 0.9681 8.1580 8.1580 9.1276 9.1276 9.8027 9.8027 9.8714 9.8714 k = 0.5134 0.2500 0.2260 ( 7069 PWs) bands (ev): -16.3525 -16.3525 -10.6339 -10.6339 -5.0876 -5.0876 -3.6820 -3.6820 -3.5867 -3.5867 0.6875 0.6875 0.9123 0.9123 0.9713 0.9713 8.1588 8.1588 9.1007 9.1007 9.8100 9.8100 9.8791 9.8791 k = 0.5179 0.2371 0.2333 ( 7068 PWs) bands (ev): -16.3523 -16.3523 -10.6334 -10.6334 -5.0899 -5.0899 -3.6852 -3.6852 -3.5907 -3.5907 0.6950 0.6950 0.9171 0.9171 0.9759 0.9759 8.1599 8.1599 9.0657 9.0657 9.8186 9.8186 9.8885 9.8885 k = 0.5223 0.2242 0.2406 ( 7065 PWs) bands (ev): -16.3521 -16.3521 -10.6326 -10.6326 -5.0927 -5.0927 -3.6894 -3.6894 -3.5958 -3.5958 0.7044 0.7044 0.9232 0.9232 0.9820 0.9820 8.1610 8.1610 9.0246 9.0246 9.8280 9.8280 9.8983 9.8983 k = 0.5268 0.2114 0.2479 ( 7061 PWs) bands (ev): -16.3518 -16.3518 -10.6318 -10.6318 -5.0962 -5.0962 -3.6945 -3.6945 -3.6016 -3.6016 0.7154 0.7154 0.9303 0.9303 0.9896 0.9896 8.1620 8.1620 8.9793 8.9793 9.8376 9.8376 9.9073 9.9073 k = 0.5312 0.1985 0.2552 ( 7065 PWs) bands (ev): -16.3515 -16.3515 -10.6308 -10.6308 -5.1002 -5.1002 -3.7007 -3.7007 -3.6080 -3.6080 0.7277 0.7277 0.9384 0.9384 0.9990 0.9990 8.1625 8.1625 8.9315 8.9315 9.8468 9.8468 9.9145 9.9145 k = 0.5357 0.1856 0.2624 ( 7059 PWs) bands (ev): -16.3511 -16.3511 -10.6296 -10.6296 -5.1047 -5.1047 -3.7080 -3.7080 -3.6149 -3.6149 0.7413 0.7413 0.9473 0.9473 1.0102 1.0102 8.1619 8.1619 8.8828 8.8828 9.8542 9.8542 9.9205 9.9205 k = 0.5402 0.1727 0.2697 ( 7065 PWs) bands (ev): -16.3507 -16.3507 -10.6284 -10.6284 -5.1097 -5.1097 -3.7163 -3.7163 -3.6221 -3.6221 0.7557 0.7557 0.9567 0.9567 1.0234 1.0234 8.1595 8.1595 8.8352 8.8352 9.8570 9.8570 9.9271 9.9271 k = 0.5446 0.1598 0.2770 ( 7061 PWs) bands (ev): -16.3502 -16.3502 -10.6270 -10.6270 -5.1151 -5.1151 -3.7256 -3.7256 -3.6294 -3.6294 0.7708 0.7708 0.9666 0.9666 1.0384 1.0384 8.1544 8.1544 8.7902 8.7902 9.8521 9.8521 9.9375 9.9375 k = 0.5491 0.1469 0.2843 ( 7055 PWs) bands (ev): -16.3497 -16.3497 -10.6255 -10.6255 -5.1209 -5.1209 -3.7358 -3.7358 -3.6367 -3.6367 0.7864 0.7864 0.9769 0.9769 1.0553 1.0553 8.1454 8.1454 8.7500 8.7500 9.8387 9.8387 9.9526 9.9526 k = 0.5536 0.1340 0.2916 ( 7053 PWs) bands (ev): -16.3492 -16.3492 -10.6240 -10.6240 -5.1271 -5.1271 -3.7469 -3.7469 -3.6440 -3.6440 0.8022 0.8022 0.9874 0.9874 1.0739 1.0739 8.1312 8.1312 8.7163 8.7163 9.8179 9.8179 9.9721 9.9721 k = 0.5580 0.1211 0.2989 ( 7049 PWs) bands (ev): -16.3487 -16.3487 -10.6223 -10.6223 -5.1336 -5.1336 -3.7587 -3.7587 -3.6511 -3.6511 0.8182 0.8182 0.9982 0.9982 1.0939 1.0939 8.1107 8.1107 8.6908 8.6908 9.7912 9.7912 9.9951 9.9951 k = 0.5625 0.1083 0.3062 ( 7049 PWs) bands (ev): -16.3481 -16.3481 -10.6207 -10.6207 -5.1402 -5.1402 -3.7711 -3.7711 -3.6581 -3.6581 0.8342 0.8342 1.0093 1.0093 1.1151 1.1151 8.0832 8.0832 8.6749 8.6749 9.7600 9.7600 10.0212 10.0212 k = 0.5670 0.0954 0.3135 ( 7047 PWs) bands (ev): -16.3476 -16.3476 -10.6189 -10.6189 -5.1470 -5.1470 -3.7838 -3.7838 -3.6649 -3.6649 0.8501 0.8501 1.0206 1.0206 1.1369 1.1369 8.0486 8.0486 8.6687 8.6687 9.7256 9.7256 10.0502 10.0502 k = 0.5714 0.0825 0.3208 ( 7047 PWs) bands (ev): -16.3470 -16.3470 -10.6172 -10.6172 -5.1540 -5.1540 -3.7967 -3.7967 -3.6716 -3.6716 0.8659 0.8659 1.0322 1.0322 1.1592 1.1592 8.0078 8.0078 8.6720 8.6720 9.6890 9.6890 10.0819 10.0819 k = 0.5759 0.0696 0.3281 ( 7038 PWs) bands (ev): -16.3464 -16.3464 -10.6154 -10.6154 -5.1609 -5.1609 -3.8097 -3.8097 -3.6780 -3.6780 0.8816 0.8816 1.0440 1.0440 1.1814 1.1814 7.9618 7.9618 8.6838 8.6838 9.6511 9.6511 10.1162 10.1162 k = 0.5804 0.0567 0.3353 ( 7051 PWs) bands (ev): -16.3459 -16.3459 -10.6137 -10.6137 -5.1678 -5.1678 -3.8225 -3.8225 -3.6843 -3.6843 0.8971 0.8971 1.0560 1.0560 1.2032 1.2032 7.9120 7.9120 8.7033 8.7033 9.6127 9.6127 10.1530 10.1530 k = 0.5848 0.0438 0.3426 ( 7049 PWs) bands (ev): -16.3454 -16.3454 -10.6119 -10.6119 -5.1746 -5.1746 -3.8350 -3.8350 -3.6904 -3.6904 0.9125 0.9125 1.0682 1.0682 1.2244 1.2244 7.8596 7.8596 8.7294 8.7294 9.5743 9.5743 10.1923 10.1923 k = 0.5893 0.0309 0.3499 ( 7041 PWs) bands (ev): -16.3448 -16.3448 -10.6102 -10.6102 -5.1813 -5.1813 -3.8471 -3.8471 -3.6963 -3.6963 0.9276 0.9276 1.0806 1.0806 1.2444 1.2444 7.8056 7.8056 8.7612 8.7612 9.5364 9.5364 10.2339 10.2339 k = 0.5938 0.0180 0.3572 ( 7035 PWs) bands (ev): -16.3443 -16.3443 -10.6085 -10.6085 -5.1877 -5.1877 -3.8586 -3.8586 -3.7019 -3.7019 0.9425 0.9425 1.0931 1.0931 1.2631 1.2631 7.7508 7.7508 8.7980 8.7980 9.4990 9.4990 10.2777 10.2777 k = 0.5982 0.0052 0.3645 ( 7039 PWs) bands (ev): -16.3439 -16.3439 -10.6069 -10.6069 -5.1938 -5.1938 -3.8695 -3.8695 -3.7074 -3.7074 0.9572 0.9572 1.1056 1.1056 1.2800 1.2800 7.6960 7.6960 8.8391 8.8391 9.4624 9.4624 10.3236 10.3236 k = 0.6027-0.0077 0.3718 ( 7040 PWs) bands (ev): -16.3435 -16.3435 -10.6053 -10.6053 -5.1996 -5.1996 -3.8796 -3.8796 -3.7125 -3.7125 0.9717 0.9717 1.1182 1.1182 1.2951 1.2951 7.6416 7.6416 8.8842 8.8842 9.4264 9.4264 10.3712 10.3712 k = 0.6071-0.0206 0.3791 ( 7049 PWs) bands (ev): -16.3431 -16.3431 -10.6039 -10.6039 -5.2049 -5.2049 -3.8889 -3.8889 -3.7174 -3.7174 0.9859 0.9859 1.1309 1.1309 1.3080 1.3080 7.5880 7.5880 8.9326 8.9326 9.3909 9.3909 10.4203 10.4203 k = 0.6116-0.0335 0.3864 ( 7046 PWs) bands (ev): -16.3428 -16.3428 -10.6024 -10.6024 -5.2098 -5.2098 -3.8972 -3.8972 -3.7220 -3.7220 0.9999 0.9999 1.1435 1.1435 1.3186 1.3186 7.5358 7.5358 8.9839 8.9839 9.3554 9.3554 10.4705 10.4705 k = 0.6161-0.0464 0.3937 ( 7041 PWs) bands (ev): -16.3425 -16.3425 -10.6011 -10.6011 -5.2141 -5.2141 -3.9046 -3.9046 -3.7263 -3.7263 1.0136 1.0136 1.1560 1.1560 1.3267 1.3267 7.4850 7.4850 9.0375 9.0375 9.3198 9.3198 10.5210 10.5210 k = 0.6205-0.0593 0.4010 ( 7037 PWs) bands (ev): -16.3423 -16.3423 -10.5999 -10.5999 -5.2180 -5.2180 -3.9109 -3.9109 -3.7303 -3.7303 1.0269 1.0269 1.1684 1.1684 1.3323 1.3323 7.4361 7.4361 9.0923 9.0923 9.2841 9.2841 10.5706 10.5706 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.6172-0.0677 0.4210 ( 7028 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9164 -3.9164 -3.7336 -3.7336 1.0373 1.0373 1.1834 1.1834 1.3352 1.3352 7.3920 7.3920 9.1363 9.1363 9.2497 9.2497 10.6219 10.6219 k = 0.6094-0.0631 0.4338 ( 7026 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2214 -5.2214 -3.9174 -3.9174 -3.7328 -3.7328 1.0299 1.0299 1.1910 1.1910 1.3353 1.3353 7.4003 7.4003 9.1103 9.1103 9.2470 9.2470 10.6431 10.6431 k = 0.6016-0.0586 0.4465 ( 7037 PWs) bands (ev): -16.3421 -16.3421 -10.5988 -10.5988 -5.2216 -5.2216 -3.9191 -3.9191 -3.7315 -3.7315 1.0192 1.0192 1.2020 1.2020 1.3354 1.3354 7.4142 7.4142 9.0689 9.0689 9.2429 9.2429 10.6612 10.6612 k = 0.5938-0.0541 0.4593 ( 7037 PWs) bands (ev): -16.3421 -16.3421 -10.5988 -10.5988 -5.2220 -5.2220 -3.9212 -3.9212 -3.7298 -3.7298 1.0066 1.0066 1.2150 1.2150 1.3356 1.3356 7.4336 7.4336 9.0149 9.0149 9.2376 9.2376 10.6610 10.6610 k = 0.5859-0.0496 0.4720 ( 7047 PWs) bands (ev): -16.3420 -16.3420 -10.5988 -10.5988 -5.2224 -5.2224 -3.9238 -3.9238 -3.7278 -3.7278 0.9931 0.9931 1.2289 1.2289 1.3358 1.3358 7.4585 7.4585 8.9509 8.9509 9.2316 9.2316 10.6556 10.6556 k = 0.5781-0.0451 0.4848 ( 7043 PWs) bands (ev): -16.3419 -16.3419 -10.5988 -10.5988 -5.2229 -5.2229 -3.9266 -3.9266 -3.7256 -3.7256 0.9795 0.9795 1.2429 1.2429 1.3362 1.3362 7.4888 7.4888 8.8794 8.8794 9.2253 9.2253 10.6492 10.6492 k = 0.5703-0.0406 0.4976 ( 7043 PWs) bands (ev): -16.3418 -16.3418 -10.5989 -10.5989 -5.2234 -5.2234 -3.9297 -3.9297 -3.7233 -3.7233 0.9662 0.9662 1.2564 1.2564 1.3368 1.3368 7.5244 7.5244 8.8025 8.8025 9.2190 9.2190 10.6424 10.6424 k = 0.5625-0.0361 0.5103 ( 7034 PWs) bands (ev): -16.3416 -16.3416 -10.5989 -10.5989 -5.2240 -5.2240 -3.9328 -3.9328 -3.7209 -3.7209 0.9537 0.9537 1.2690 1.2690 1.3376 1.3376 7.5652 7.5652 8.7220 8.7220 9.2131 9.2131 10.6355 10.6355 k = 0.5547-0.0316 0.5231 ( 7047 PWs) bands (ev): -16.3415 -16.3415 -10.5989 -10.5989 -5.2246 -5.2246 -3.9358 -3.9358 -3.7187 -3.7187 0.9422 0.9422 1.2802 1.2802 1.3387 1.3387 7.6112 7.6112 8.6392 8.6392 9.2079 9.2079 10.6285 10.6285 k = 0.5469-0.0271 0.5358 ( 7049 PWs) bands (ev): -16.3414 -16.3414 -10.5989 -10.5989 -5.2252 -5.2252 -3.9387 -3.9387 -3.7167 -3.7167 0.9318 0.9318 1.2899 1.2899 1.3402 1.3402 7.6621 7.6621 8.5551 8.5551 9.2037 9.2037 10.6215 10.6215 k = 0.5391-0.0226 0.5486 ( 7042 PWs) bands (ev): -16.3413 -16.3413 -10.5990 -10.5990 -5.2258 -5.2258 -3.9413 -3.9413 -3.7148 -3.7148 0.9228 0.9228 1.2976 1.2976 1.3422 1.3422 7.7179 7.7179 8.4706 8.4706 9.2005 9.2005 10.6145 10.6145 k = 0.5312-0.0180 0.5613 ( 7049 PWs) bands (ev): -16.3412 -16.3412 -10.5990 -10.5990 -5.2263 -5.2263 -3.9436 -3.9436 -3.7133 -3.7133 0.9153 0.9153 1.3034 1.3034 1.3446 1.3446 7.7783 7.7783 8.3863 8.3863 9.1983 9.1983 10.6079 10.6079 k = 0.5234-0.0135 0.5741 ( 7047 PWs) bands (ev): -16.3411 -16.3411 -10.5990 -10.5990 -5.2267 -5.2267 -3.9454 -3.9454 -3.7121 -3.7121 0.9094 0.9094 1.3075 1.3075 1.3470 1.3470 7.8431 7.8431 8.3028 8.3028 9.1971 9.1971 10.6020 10.6020 k = 0.5156-0.0090 0.5869 ( 7069 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2271 -5.2271 -3.9468 -3.9468 -3.7112 -3.7112 0.9052 0.9052 1.3100 1.3100 1.3491 1.3491 7.9120 7.9120 8.2206 8.2206 9.1966 9.1966 10.5971 10.5971 k = 0.5078-0.0045 0.5996 ( 7069 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2273 -5.2273 -3.9477 -3.9477 -3.7107 -3.7107 0.9026 0.9026 1.3114 1.3114 1.3506 1.3506 7.9847 7.9847 8.1400 8.1400 9.1966 9.1966 10.5938 10.5938 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2274 -5.2274 -3.9480 -3.9480 -3.7105 -3.7105 0.9017 0.9017 1.3118 1.3118 1.3511 1.3511 8.0561 8.0561 8.0661 8.0661 9.1967 9.1967 10.5925 10.5925 k = 0.5000-0.0000 0.6124 ( 7060 PWs) bands (ev): -16.3410 -16.3410 -10.5990 -10.5990 -5.2274 -5.2274 -3.9480 -3.9480 -3.7105 -3.7105 0.9017 0.9017 1.3118 1.3118 1.3511 1.3511 8.0561 8.0561 8.0661 8.0661 9.1967 9.1967 10.5925 10.5925 k = 0.5000 0.0090 0.5996 ( 7064 PWs) bands (ev): -16.3410 -16.3410 -10.5991 -10.5991 -5.2270 -5.2270 -3.9473 -3.9473 -3.7104 -3.7104 0.9015 0.9015 1.3109 1.3109 1.3499 1.3499 8.0571 8.0571 8.0672 8.0672 9.1990 9.1990 10.5934 10.5934 k = 0.5000 0.0180 0.5869 ( 7060 PWs) bands (ev): -16.3411 -16.3411 -10.5994 -10.5994 -5.2260 -5.2260 -3.9453 -3.9453 -3.7098 -3.7098 0.9009 0.9009 1.3079 1.3079 1.3464 1.3464 8.0598 8.0598 8.0709 8.0709 9.2056 9.2056 10.5959 10.5959 k = 0.5000 0.0271 0.5741 ( 7052 PWs) bands (ev): -16.3412 -16.3412 -10.5998 -10.5998 -5.2242 -5.2242 -3.9419 -3.9419 -3.7090 -3.7090 0.8998 0.8998 1.3030 1.3030 1.3406 1.3406 8.0636 8.0636 8.0779 8.0779 9.2167 9.2167 10.5995 10.5995 k = 0.5000 0.0361 0.5613 ( 7046 PWs) bands (ev): -16.3414 -16.3414 -10.6004 -10.6004 -5.2218 -5.2218 -3.9372 -3.9372 -3.7078 -3.7078 0.8982 0.8982 1.2962 1.2962 1.3325 1.3325 8.0680 8.0680 8.0884 8.0884 9.2321 9.2321 10.6033 10.6033 k = 0.5000 0.0451 0.5486 ( 7044 PWs) bands (ev): -16.3417 -16.3417 -10.6012 -10.6012 -5.2188 -5.2188 -3.9312 -3.9312 -3.7063 -3.7063 0.8963 0.8963 1.2874 1.2874 1.3224 1.3224 8.0730 8.0730 8.1023 8.1023 9.2517 9.2517 10.6055 10.6055 k = 0.5000 0.0541 0.5358 ( 7036 PWs) bands (ev): -16.3420 -16.3420 -10.6021 -10.6021 -5.2151 -5.2151 -3.9240 -3.9240 -3.7044 -3.7044 0.8939 0.8939 1.2768 1.2768 1.3104 1.3104 8.0787 8.0787 8.1196 8.1196 9.2752 9.2752 10.6037 10.6037 k = 0.5000 0.0631 0.5231 ( 7038 PWs) bands (ev): -16.3423 -16.3423 -10.6031 -10.6031 -5.2108 -5.2108 -3.9156 -3.9156 -3.7022 -3.7022 0.8910 0.8910 1.2642 1.2642 1.2968 1.2968 8.0850 8.0850 8.1401 8.1401 9.3025 9.3025 10.5942 10.5942 k = 0.5000 0.0722 0.5103 ( 7040 PWs) bands (ev): -16.3427 -16.3427 -10.6043 -10.6043 -5.2060 -5.2060 -3.9061 -3.9061 -3.6997 -3.6997 0.8877 0.8877 1.2499 1.2499 1.2817 1.2817 8.0919 8.0919 8.1638 8.1638 9.3334 9.3334 10.5737 10.5737 k = 0.5000 0.0812 0.4976 ( 7036 PWs) bands (ev): -16.3431 -16.3431 -10.6056 -10.6056 -5.2008 -5.2008 -3.8956 -3.8956 -3.6968 -3.6968 0.8839 0.8839 1.2336 1.2336 1.2655 1.2655 8.0991 8.0991 8.1905 8.1905 9.3675 9.3675 10.5402 10.5402 k = 0.5000 0.0902 0.4848 ( 7036 PWs) bands (ev): -16.3436 -16.3436 -10.6070 -10.6070 -5.1951 -5.1951 -3.8842 -3.8842 -3.6936 -3.6936 0.8796 0.8796 1.2157 1.2157 1.2484 1.2484 8.1066 8.1066 8.2202 8.2202 9.4045 9.4045 10.4953 10.4953 k = 0.5000 0.0992 0.4720 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6086 -10.6086 -5.1890 -5.1890 -3.8720 -3.8720 -3.6900 -3.6900 0.8747 0.8747 1.1962 1.1962 1.2306 1.2306 8.1142 8.1142 8.2528 8.2528 9.4439 9.4439 10.4426 10.4426 k = 0.5000 0.1083 0.4593 ( 7040 PWs) bands (ev): -16.3446 -16.3446 -10.6102 -10.6102 -5.1826 -5.1826 -3.8591 -3.8591 -3.6862 -3.6862 0.8692 0.8692 1.1754 1.1754 1.2124 1.2124 8.1218 8.1218 8.2883 8.2883 9.4854 9.4854 10.3859 10.3859 k = 0.5000 0.1173 0.4465 ( 7036 PWs) bands (ev): -16.3452 -16.3452 -10.6118 -10.6118 -5.1759 -5.1759 -3.8457 -3.8457 -3.6820 -3.6820 0.8631 0.8631 1.1537 1.1537 1.1938 1.1938 8.1291 8.1291 8.3264 8.3264 9.5283 9.5283 10.3281 10.3281 k = 0.5000 0.1263 0.4338 ( 7044 PWs) bands (ev): -16.3457 -16.3457 -10.6135 -10.6135 -5.1691 -5.1691 -3.8319 -3.8319 -3.6774 -3.6774 0.8563 0.8563 1.1313 1.1313 1.1751 1.1751 8.1360 8.1360 8.3672 8.3672 9.5721 9.5721 10.2713 10.2713 k = 0.5000 0.1353 0.4210 ( 7050 PWs) bands (ev): -16.3463 -16.3463 -10.6152 -10.6152 -5.1621 -5.1621 -3.8178 -3.8178 -3.6726 -3.6726 0.8487 0.8487 1.1088 1.1088 1.1562 1.1562 8.1424 8.1424 8.4104 8.4104 9.6160 9.6160 10.2168 10.2168 k = 0.5000 0.1443 0.4082 ( 7044 PWs) bands (ev): -16.3469 -16.3469 -10.6170 -10.6170 -5.1551 -5.1551 -3.8036 -3.8036 -3.6674 -3.6674 0.8402 0.8402 1.0864 1.0864 1.1374 1.1374 8.1482 8.1482 8.4560 8.4560 9.6592 9.6592 10.1656 10.1656 k = 0.5000 0.1534 0.3955 ( 7048 PWs) bands (ev): -16.3475 -16.3475 -10.6187 -10.6187 -5.1481 -5.1481 -3.7895 -3.7895 -3.6619 -3.6619 0.8308 0.8308 1.0647 1.0647 1.1188 1.1188 8.1531 8.1531 8.5036 8.5036 9.7010 9.7010 10.1183 10.1183 k = 0.5000 0.1624 0.3827 ( 7050 PWs) bands (ev): -16.3480 -16.3480 -10.6205 -10.6205 -5.1412 -5.1412 -3.7758 -3.7758 -3.6560 -3.6560 0.8204 0.8204 1.0439 1.0439 1.1007 1.1007 8.1573 8.1573 8.5532 8.5532 9.7402 9.7402 10.0752 10.0752 k = 0.5000 0.1714 0.3700 ( 7054 PWs) bands (ev): -16.3486 -16.3486 -10.6222 -10.6222 -5.1344 -5.1344 -3.7625 -3.7625 -3.6498 -3.6498 0.8089 0.8089 1.0244 1.0244 1.0831 1.0831 8.1605 8.1605 8.6044 8.6044 9.7758 9.7758 10.0367 10.0367 k = 0.5000 0.1804 0.3572 ( 7050 PWs) bands (ev): -16.3491 -16.3491 -10.6238 -10.6238 -5.1279 -5.1279 -3.7498 -3.7498 -3.6433 -3.6433 0.7965 0.7965 1.0063 1.0063 1.0662 1.0662 8.1629 8.1629 8.6569 8.6569 9.8066 9.8066 10.0028 10.0028 k = 0.5000 0.1894 0.3445 ( 7054 PWs) bands (ev): -16.3497 -16.3497 -10.6254 -10.6254 -5.1216 -5.1216 -3.7380 -3.7380 -3.6365 -3.6365 0.7833 0.7833 0.9899 0.9899 1.0503 1.0503 8.1644 8.1644 8.7104 8.7104 9.8314 9.8314 9.9740 9.9740 k = 0.5000 0.1985 0.3317 ( 7058 PWs) bands (ev): -16.3502 -16.3502 -10.6268 -10.6268 -5.1157 -5.1157 -3.7272 -3.7272 -3.6295 -3.6295 0.7695 0.7695 0.9751 0.9751 1.0354 1.0354 8.1651 8.1651 8.7646 8.7646 9.8487 9.8487 9.9507 9.9507 k = 0.5000 0.2075 0.3189 ( 7068 PWs) bands (ev): -16.3506 -16.3506 -10.6282 -10.6282 -5.1102 -5.1102 -3.7174 -3.7174 -3.6224 -3.6224 0.7555 0.7555 0.9620 0.9620 1.0219 1.0219 8.1652 8.1652 8.8188 8.8188 9.8569 9.8569 9.9339 9.9339 k = 0.5000 0.2165 0.3062 ( 7066 PWs) bands (ev): -16.3511 -16.3511 -10.6295 -10.6295 -5.1051 -5.1051 -3.7088 -3.7088 -3.6153 -3.6153 0.7416 0.7416 0.9504 0.9504 1.0097 1.0097 8.1647 8.1647 8.8725 8.8725 9.8561 9.8561 9.9230 9.9230 k = 0.5000 0.2255 0.2934 ( 7068 PWs) bands (ev): -16.3514 -16.3514 -10.6307 -10.6307 -5.1005 -5.1005 -3.7013 -3.7013 -3.6084 -3.6084 0.7283 0.7283 0.9402 0.9402 0.9990 0.9990 8.1637 8.1637 8.9249 8.9249 9.8489 9.8489 9.9154 9.9154 k = 0.5000 0.2345 0.2807 ( 7064 PWs) bands (ev): -16.3518 -16.3518 -10.6317 -10.6317 -5.0964 -5.0964 -3.6949 -3.6949 -3.6019 -3.6019 0.7159 0.7159 0.9313 0.9313 0.9899 0.9899 8.1626 8.1626 8.9751 8.9751 9.8392 9.8392 9.9077 9.9077 k = 0.5000 0.2436 0.2679 ( 7062 PWs) bands (ev): -16.3521 -16.3521 -10.6326 -10.6326 -5.0929 -5.0929 -3.6896 -3.6896 -3.5960 -3.5960 0.7048 0.7048 0.9237 0.9237 0.9822 0.9822 8.1613 8.1613 9.0219 9.0219 9.8290 9.8290 9.8987 9.8987 k = 0.5000 0.2526 0.2552 ( 7064 PWs) bands (ev): -16.3523 -16.3523 -10.6333 -10.6333 -5.0900 -5.0900 -3.6854 -3.6854 -3.5909 -3.5909 0.6953 0.6953 0.9174 0.9174 0.9761 0.9761 8.1600 8.1600 9.0640 9.0640 9.8192 9.8192 9.8888 9.8888 k = 0.5000 0.2616 0.2424 ( 7066 PWs) bands (ev): -16.3525 -16.3525 -10.6339 -10.6339 -5.0877 -5.0877 -3.6821 -3.6821 -3.5868 -3.5868 0.6877 0.6877 0.9124 0.9124 0.9714 0.9714 8.1589 8.1589 9.0997 9.0997 9.8103 9.8103 9.8793 9.8793 k = 0.5000 0.2706 0.2296 ( 7066 PWs) bands (ev): -16.3527 -16.3527 -10.6343 -10.6343 -5.0860 -5.0860 -3.6798 -3.6798 -3.5837 -3.5837 0.6821 0.6821 0.9088 0.9088 0.9681 0.9681 8.1580 8.1580 9.1272 9.1272 9.8028 9.8028 9.8716 9.8716 k = 0.5000 0.2797 0.2169 ( 7066 PWs) bands (ev): -16.3528 -16.3528 -10.6346 -10.6346 -5.0850 -5.0850 -3.6784 -3.6784 -3.5818 -3.5818 0.6786 0.6786 0.9067 0.9067 0.9662 0.9662 8.1574 8.1574 9.1445 9.1445 9.7977 9.7977 9.8666 9.8666 k = 0.5000 0.2887 0.2041 ( 7030 PWs) bands (ev): -16.3528 -16.3528 -10.6347 -10.6347 -5.0847 -5.0847 -3.6780 -3.6780 -3.5812 -3.5812 0.6775 0.6775 0.9059 0.9059 0.9655 0.9655 8.1572 8.1572 9.1505 9.1505 9.7959 9.7959 9.8649 9.8649 k = 0.5000 0.2887 0.2041 ( 7030 PWs) bands (ev): -16.3528 -16.3528 -10.6347 -10.6347 -5.0847 -5.0847 -3.6780 -3.6780 -3.5812 -3.5812 0.6775 0.6775 0.9059 0.9059 0.9655 0.9655 8.1572 8.1572 9.1505 9.1505 9.7959 9.7959 9.8649 9.8649 k = 0.4955 0.2861 0.2187 ( 7071 PWs) bands (ev): -16.3528 -16.3528 -10.6346 -10.6346 -5.0850 -5.0850 -3.6784 -3.6784 -3.5818 -3.5818 0.6786 0.6786 0.9066 0.9066 0.9661 0.9661 8.1574 8.1574 9.1447 9.1447 9.7977 9.7977 9.8665 9.8665 k = 0.4911 0.2835 0.2333 ( 7073 PWs) bands (ev): -16.3527 -16.3527 -10.6343 -10.6343 -5.0860 -5.0860 -3.6798 -3.6798 -3.5837 -3.5837 0.6820 0.6820 0.9088 0.9088 0.9681 0.9681 8.1580 8.1580 9.1276 9.1276 9.8027 9.8027 9.8714 9.8714 k = 0.4866 0.2809 0.2479 ( 7069 PWs) bands (ev): -16.3525 -16.3525 -10.6339 -10.6339 -5.0876 -5.0876 -3.6820 -3.6820 -3.5867 -3.5867 0.6875 0.6875 0.9123 0.9123 0.9713 0.9713 8.1588 8.1588 9.1007 9.1007 9.8100 9.8100 9.8791 9.8791 k = 0.4821 0.2784 0.2624 ( 7068 PWs) bands (ev): -16.3523 -16.3523 -10.6334 -10.6334 -5.0899 -5.0899 -3.6852 -3.6852 -3.5907 -3.5907 0.6950 0.6950 0.9171 0.9171 0.9759 0.9759 8.1599 8.1599 9.0657 9.0657 9.8186 9.8186 9.8885 9.8885 k = 0.4777 0.2758 0.2770 ( 7065 PWs) bands (ev): -16.3521 -16.3521 -10.6326 -10.6326 -5.0927 -5.0927 -3.6894 -3.6894 -3.5958 -3.5958 0.7044 0.7044 0.9232 0.9232 0.9820 0.9820 8.1610 8.1610 9.0246 9.0246 9.8280 9.8280 9.8983 9.8983 k = 0.4732 0.2732 0.2916 ( 7061 PWs) bands (ev): -16.3518 -16.3518 -10.6318 -10.6318 -5.0962 -5.0962 -3.6945 -3.6945 -3.6016 -3.6016 0.7154 0.7154 0.9303 0.9303 0.9896 0.9896 8.1620 8.1620 8.9793 8.9793 9.8376 9.8376 9.9073 9.9073 k = 0.4688 0.2706 0.3062 ( 7065 PWs) bands (ev): -16.3515 -16.3515 -10.6308 -10.6308 -5.1002 -5.1002 -3.7007 -3.7007 -3.6080 -3.6080 0.7277 0.7277 0.9384 0.9384 0.9990 0.9990 8.1625 8.1625 8.9315 8.9315 9.8468 9.8468 9.9145 9.9145 k = 0.4643 0.2681 0.3208 ( 7059 PWs) bands (ev): -16.3511 -16.3511 -10.6296 -10.6296 -5.1047 -5.1047 -3.7080 -3.7080 -3.6149 -3.6149 0.7413 0.7413 0.9473 0.9473 1.0102 1.0102 8.1619 8.1619 8.8828 8.8828 9.8542 9.8542 9.9205 9.9205 k = 0.4598 0.2655 0.3353 ( 7065 PWs) bands (ev): -16.3507 -16.3507 -10.6284 -10.6284 -5.1097 -5.1097 -3.7163 -3.7163 -3.6221 -3.6221 0.7557 0.7557 0.9567 0.9567 1.0234 1.0234 8.1595 8.1595 8.8352 8.8352 9.8570 9.8570 9.9271 9.9271 k = 0.4554 0.2629 0.3499 ( 7061 PWs) bands (ev): -16.3502 -16.3502 -10.6270 -10.6270 -5.1151 -5.1151 -3.7256 -3.7256 -3.6294 -3.6294 0.7708 0.7708 0.9666 0.9666 1.0384 1.0384 8.1544 8.1544 8.7902 8.7902 9.8521 9.8521 9.9375 9.9375 k = 0.4509 0.2603 0.3645 ( 7055 PWs) bands (ev): -16.3497 -16.3497 -10.6255 -10.6255 -5.1209 -5.1209 -3.7358 -3.7358 -3.6367 -3.6367 0.7864 0.7864 0.9769 0.9769 1.0553 1.0553 8.1454 8.1454 8.7500 8.7500 9.8387 9.8387 9.9526 9.9526 k = 0.4464 0.2577 0.3791 ( 7053 PWs) bands (ev): -16.3492 -16.3492 -10.6240 -10.6240 -5.1271 -5.1271 -3.7469 -3.7469 -3.6440 -3.6440 0.8022 0.8022 0.9874 0.9874 1.0739 1.0739 8.1312 8.1312 8.7163 8.7163 9.8179 9.8179 9.9721 9.9721 k = 0.4420 0.2552 0.3937 ( 7049 PWs) bands (ev): -16.3487 -16.3487 -10.6223 -10.6223 -5.1336 -5.1336 -3.7587 -3.7587 -3.6511 -3.6511 0.8182 0.8182 0.9982 0.9982 1.0939 1.0939 8.1107 8.1107 8.6908 8.6908 9.7912 9.7912 9.9951 9.9951 k = 0.4375 0.2526 0.4082 ( 7049 PWs) bands (ev): -16.3481 -16.3481 -10.6207 -10.6207 -5.1402 -5.1402 -3.7711 -3.7711 -3.6581 -3.6581 0.8342 0.8342 1.0093 1.0093 1.1151 1.1151 8.0832 8.0832 8.6749 8.6749 9.7600 9.7600 10.0212 10.0212 k = 0.4330 0.2500 0.4228 ( 7047 PWs) bands (ev): -16.3476 -16.3476 -10.6189 -10.6189 -5.1470 -5.1470 -3.7838 -3.7838 -3.6649 -3.6649 0.8501 0.8501 1.0206 1.0206 1.1369 1.1369 8.0486 8.0486 8.6687 8.6687 9.7256 9.7256 10.0502 10.0502 k = 0.4286 0.2474 0.4374 ( 7047 PWs) bands (ev): -16.3470 -16.3470 -10.6172 -10.6172 -5.1540 -5.1540 -3.7967 -3.7967 -3.6716 -3.6716 0.8659 0.8659 1.0322 1.0322 1.1592 1.1592 8.0078 8.0078 8.6720 8.6720 9.6890 9.6890 10.0819 10.0819 k = 0.4241 0.2449 0.4520 ( 7038 PWs) bands (ev): -16.3464 -16.3464 -10.6154 -10.6154 -5.1609 -5.1609 -3.8097 -3.8097 -3.6780 -3.6780 0.8816 0.8816 1.0440 1.0440 1.1814 1.1814 7.9618 7.9618 8.6838 8.6838 9.6511 9.6511 10.1162 10.1162 k = 0.4196 0.2423 0.4666 ( 7051 PWs) bands (ev): -16.3459 -16.3459 -10.6137 -10.6137 -5.1678 -5.1678 -3.8225 -3.8225 -3.6843 -3.6843 0.8971 0.8971 1.0560 1.0560 1.2032 1.2032 7.9120 7.9120 8.7033 8.7033 9.6127 9.6127 10.1530 10.1530 k = 0.4152 0.2397 0.4811 ( 7049 PWs) bands (ev): -16.3454 -16.3454 -10.6119 -10.6119 -5.1746 -5.1746 -3.8350 -3.8350 -3.6904 -3.6904 0.9125 0.9125 1.0682 1.0682 1.2244 1.2244 7.8596 7.8596 8.7294 8.7294 9.5743 9.5743 10.1923 10.1923 k = 0.4107 0.2371 0.4957 ( 7041 PWs) bands (ev): -16.3448 -16.3448 -10.6102 -10.6102 -5.1813 -5.1813 -3.8471 -3.8471 -3.6963 -3.6963 0.9276 0.9276 1.0806 1.0806 1.2444 1.2444 7.8056 7.8056 8.7612 8.7612 9.5364 9.5364 10.2339 10.2339 k = 0.4062 0.2345 0.5103 ( 7035 PWs) bands (ev): -16.3443 -16.3443 -10.6085 -10.6085 -5.1877 -5.1877 -3.8586 -3.8586 -3.7019 -3.7019 0.9425 0.9425 1.0931 1.0931 1.2631 1.2631 7.7508 7.7508 8.7980 8.7980 9.4990 9.4990 10.2777 10.2777 k = 0.4018 0.2320 0.5249 ( 7039 PWs) bands (ev): -16.3439 -16.3439 -10.6069 -10.6069 -5.1938 -5.1938 -3.8695 -3.8695 -3.7074 -3.7074 0.9572 0.9572 1.1056 1.1056 1.2800 1.2800 7.6960 7.6960 8.8391 8.8391 9.4624 9.4624 10.3236 10.3236 k = 0.3973 0.2294 0.5395 ( 7040 PWs) bands (ev): -16.3435 -16.3435 -10.6053 -10.6053 -5.1996 -5.1996 -3.8796 -3.8796 -3.7125 -3.7125 0.9717 0.9717 1.1182 1.1182 1.2951 1.2951 7.6416 7.6416 8.8842 8.8842 9.4264 9.4264 10.3712 10.3712 k = 0.3929 0.2268 0.5541 ( 7049 PWs) bands (ev): -16.3431 -16.3431 -10.6039 -10.6039 -5.2049 -5.2049 -3.8889 -3.8889 -3.7174 -3.7174 0.9859 0.9859 1.1309 1.1309 1.3080 1.3080 7.5880 7.5880 8.9326 8.9326 9.3909 9.3909 10.4203 10.4203 k = 0.3884 0.2242 0.5686 ( 7046 PWs) bands (ev): -16.3428 -16.3428 -10.6024 -10.6024 -5.2098 -5.2098 -3.8972 -3.8972 -3.7220 -3.7220 0.9999 0.9999 1.1435 1.1435 1.3186 1.3186 7.5358 7.5358 8.9839 8.9839 9.3554 9.3554 10.4705 10.4705 k = 0.3839 0.2217 0.5832 ( 7041 PWs) bands (ev): -16.3425 -16.3425 -10.6011 -10.6011 -5.2141 -5.2141 -3.9046 -3.9046 -3.7263 -3.7263 1.0136 1.0136 1.1560 1.1560 1.3267 1.3267 7.4850 7.4850 9.0375 9.0375 9.3198 9.3198 10.5210 10.5210 k = 0.3795 0.2191 0.5978 ( 7037 PWs) bands (ev): -16.3423 -16.3423 -10.5999 -10.5999 -5.2180 -5.2180 -3.9109 -3.9109 -3.7303 -3.7303 1.0269 1.0269 1.1684 1.1684 1.3323 1.3323 7.4361 7.4361 9.0923 9.0923 9.2841 9.2841 10.5706 10.5706 k = 0.3750 0.2165 0.6124 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.6250-0.0722 0.4082 ( 7030 PWs) bands (ev): -16.3422 -16.3422 -10.5988 -10.5988 -5.2212 -5.2212 -3.9161 -3.9161 -3.7339 -3.7339 1.0400 1.0400 1.1807 1.1807 1.3352 1.3352 7.3892 7.3892 9.1452 9.1452 9.2506 9.2506 10.6139 10.6139 k = 0.6172-0.0857 0.4082 ( 7034 PWs) bands (ev): -16.3421 -16.3421 -10.5969 -10.5969 -5.2262 -5.2262 -3.9241 -3.9241 -3.7398 -3.7398 1.0624 1.0624 1.2020 1.2020 1.3380 1.3380 7.3104 7.3104 9.1919 9.1919 9.2364 9.2364 10.6154 10.6154 k = 0.6094-0.0992 0.4082 ( 7042 PWs) bands (ev): -16.3420 -16.3420 -10.5950 -10.5950 -5.2310 -5.2310 -3.9316 -3.9316 -3.7454 -3.7454 1.0845 1.0845 1.2234 1.2234 1.3408 1.3408 7.2349 7.2349 9.1355 9.1355 9.3237 9.3237 10.5552 10.5552 k = 0.6016-0.1128 0.4082 ( 7050 PWs) bands (ev): -16.3419 -16.3419 -10.5932 -10.5932 -5.2355 -5.2355 -3.9388 -3.9388 -3.7507 -3.7507 1.1059 1.1059 1.2446 1.2446 1.3436 1.3436 7.1631 7.1631 9.0751 9.0751 9.4150 9.4150 10.4933 10.4933 k = 0.5938-0.1263 0.4082 ( 7036 PWs) bands (ev): -16.3419 -16.3419 -10.5914 -10.5914 -5.2398 -5.2398 -3.9456 -3.9456 -3.7556 -3.7556 1.1265 1.1265 1.2655 1.2655 1.3462 1.3462 7.0954 7.0954 9.0140 9.0140 9.5085 9.5085 10.4333 10.4333 k = 0.5859-0.1398 0.4082 ( 7030 PWs) bands (ev): -16.3419 -16.3419 -10.5896 -10.5896 -5.2438 -5.2438 -3.9519 -3.9519 -3.7602 -3.7602 1.1461 1.1461 1.2858 1.2858 1.3488 1.3488 7.0320 7.0320 8.9538 8.9538 9.6037 9.6037 10.3763 10.3763 k = 0.5781-0.1534 0.4082 ( 7030 PWs) bands (ev): -16.3420 -16.3420 -10.5879 -10.5879 -5.2476 -5.2476 -3.9578 -3.9578 -3.7644 -3.7644 1.1646 1.1646 1.3053 1.3053 1.3513 1.3513 6.9734 6.9734 8.8956 8.8956 9.7003 9.7003 10.3228 10.3228 k = 0.5703-0.1669 0.4082 ( 7044 PWs) bands (ev): -16.3420 -16.3420 -10.5864 -10.5864 -5.2510 -5.2510 -3.9631 -3.9631 -3.7683 -3.7683 1.1817 1.1817 1.3237 1.3237 1.3537 1.3537 6.9197 6.9197 8.8405 8.8405 9.7980 9.7980 10.2733 10.2733 k = 0.5625-0.1804 0.4082 ( 7038 PWs) bands (ev): -16.3421 -16.3421 -10.5849 -10.5849 -5.2541 -5.2541 -3.9680 -3.9680 -3.7718 -3.7718 1.1974 1.1974 1.3409 1.3409 1.3559 1.3559 6.8710 6.8710 8.7893 8.7893 9.8963 9.8963 10.2280 10.2280 k = 0.5547-0.1940 0.4082 ( 7044 PWs) bands (ev): -16.3421 -16.3421 -10.5836 -10.5836 -5.2568 -5.2568 -3.9723 -3.9723 -3.7748 -3.7748 1.2114 1.2114 1.3562 1.3562 1.3586 1.3586 6.8278 6.8278 8.7426 8.7426 9.9944 9.9944 10.1875 10.1875 k = 0.5469-0.2075 0.4082 ( 7040 PWs) bands (ev): -16.3422 -16.3422 -10.5825 -10.5825 -5.2592 -5.2592 -3.9761 -3.9761 -3.7775 -3.7775 1.2237 1.2237 1.3597 1.3597 1.3711 1.3711 6.7899 6.7899 8.7011 8.7011 10.0913 10.0913 10.1520 10.1520 k = 0.5391-0.2210 0.4082 ( 7050 PWs) bands (ev): -16.3422 -16.3422 -10.5814 -10.5814 -5.2613 -5.2613 -3.9793 -3.9793 -3.7798 -3.7798 1.2343 1.2343 1.3615 1.3615 1.3833 1.3833 6.7577 6.7577 8.6653 8.6653 10.1208 10.1208 10.1865 10.1865 k = 0.5312-0.2345 0.4082 ( 7054 PWs) bands (ev): -16.3423 -16.3423 -10.5806 -10.5806 -5.2630 -5.2630 -3.9820 -3.9820 -3.7816 -3.7816 1.2430 1.2430 1.3629 1.3629 1.3937 1.3937 6.7312 6.7312 8.6354 8.6354 10.0957 10.0957 10.2762 10.2762 k = 0.5234-0.2481 0.4082 ( 7064 PWs) bands (ev): -16.3423 -16.3423 -10.5799 -10.5799 -5.2643 -5.2643 -3.9840 -3.9840 -3.7831 -3.7831 1.2497 1.2497 1.3641 1.3641 1.4018 1.4018 6.7105 6.7105 8.6119 8.6119 10.0759 10.0759 10.3577 10.3577 k = 0.5156-0.2616 0.4082 ( 7054 PWs) bands (ev): -16.3424 -16.3424 -10.5795 -10.5795 -5.2652 -5.2652 -3.9855 -3.9855 -3.7841 -3.7841 1.2546 1.2546 1.3650 1.3650 1.4078 1.4078 6.6956 6.6956 8.5949 8.5949 10.0617 10.0617 10.4254 10.4254 k = 0.5078-0.2751 0.4082 ( 7050 PWs) bands (ev): -16.3424 -16.3424 -10.5792 -10.5792 -5.2658 -5.2658 -3.9864 -3.9864 -3.7847 -3.7847 1.2575 1.2575 1.3656 1.3656 1.4114 1.4114 6.6867 6.6867 8.5846 8.5846 10.0531 10.0531 10.4717 10.4717 k = 0.5000-0.2887 0.4082 ( 7046 PWs) bands (ev): -16.3424 -16.3424 -10.5791 -10.5791 -5.2660 -5.2660 -3.9867 -3.9867 -3.7849 -3.7849 1.2585 1.2585 1.3657 1.3657 1.4126 1.4126 6.6837 6.6837 8.5812 8.5812 10.0502 10.0502 10.4884 10.4884 Writing output data file CsCl.save init_run : 0.25s CPU 0.42s WALL ( 1 calls) electrons : 102.38s CPU 104.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.38s CPU 104.37s 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 : 0.10s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 301 calls) cegterg : 93.45s CPU 94.53s WALL ( 551 calls) Called by sum_band: Called by *egterg: h_psi : 68.57s CPU 69.88s WALL ( 8377 calls) s_psi : 1.51s CPU 1.59s WALL ( 8377 calls) g_psi : 0.19s CPU 0.21s WALL ( 7525 calls) cdiaghg : 20.25s CPU 19.95s WALL ( 7826 calls) cegterg:over : 2.56s CPU 2.55s WALL ( 7525 calls) cegterg:upda : 2.77s CPU 2.83s WALL ( 7525 calls) cegterg:last : 1.42s CPU 1.41s WALL ( 1454 calls) cdiaghg:chol : 1.36s CPU 1.23s WALL ( 7826 calls) cdiaghg:inve : 0.37s CPU 0.34s WALL ( 7826 calls) cdiaghg:para : 1.16s CPU 1.36s WALL ( 15652 calls) Called by h_psi: h_psi:vloc : 62.71s CPU 63.92s WALL ( 8377 calls) h_psi:vnl : 5.76s CPU 5.84s WALL ( 8377 calls) add_vuspsi : 3.44s CPU 3.51s WALL ( 8377 calls) General routines calbec : 2.30s CPU 2.31s WALL ( 8377 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 59.64s CPU 60.80s WALL ( 396308 calls) davcio : 0.16s CPU 0.17s WALL ( 602 calls) Parallel routines fft_scatter : 19.69s CPU 19.71s WALL ( 396323 calls) PWSCF : 1m52.75s CPU 2m12.52s WALL This run was terminated on: 17: 2:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=