Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:24 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: ./BaTe.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 25 7 727 496 79 Max 33 26 8 731 509 84 Sum 1159 913 265 26229 18149 2891 bravais-lattice index = 14 lattice parameter (alat) = 9.3350 a.u. unit-cell volume = 575.2045 (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 = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.334959 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 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 0.1086956 0.6086957), wk = 0.0033223 k( 58) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0033223 k( 59) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0033223 k( 60) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0033223 k( 61) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0033223 k( 62) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0033223 k( 63) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0033223 k( 64) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0033223 k( 65) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0033223 k( 66) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0033223 k( 67) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0033223 k( 68) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0033223 k( 69) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0033223 k( 70) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 72) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0033223 k( 73) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0033223 k( 74) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0033223 k( 75) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0033223 k( 76) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0033223 k( 77) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0033223 k( 78) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0033223 k( 79) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0033223 k( 80) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0033223 k( 81) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0033223 k( 82) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0033223 k( 83) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0033223 k( 84) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0033223 k( 85) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0033223 k( 86) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0033223 k( 87) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 88) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 89) = ( 0.3671875 0.3671875 0.7343750), wk = 0.0033223 k( 90) = ( 0.3593750 0.3593750 0.7187500), wk = 0.0033223 k( 91) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0033223 k( 92) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0033223 k( 93) = ( 0.3359375 0.3359375 0.6718750), wk = 0.0033223 k( 94) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0033223 k( 95) = ( 0.3203125 0.3203125 0.6406250), wk = 0.0033223 k( 96) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0033223 k( 97) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0033223 k( 98) = ( 0.2968750 0.2968750 0.5937500), wk = 0.0033223 k( 99) = ( 0.2890625 0.2890625 0.5781250), wk = 0.0033223 k( 100) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0033223 k( 101) = ( 0.2734375 0.2734375 0.5468750), wk = 0.0033223 k( 102) = ( 0.2656250 0.2656250 0.5312500), wk = 0.0033223 k( 103) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0033223 k( 104) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033223 k( 105) = ( 0.2421875 0.2421875 0.4843750), wk = 0.0033223 k( 106) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0033223 k( 107) = ( 0.2265625 0.2265625 0.4531250), wk = 0.0033223 k( 108) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0033223 k( 109) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0033223 k( 110) = ( 0.2031250 0.2031250 0.4062500), wk = 0.0033223 k( 111) = ( 0.1953125 0.1953125 0.3906250), wk = 0.0033223 k( 112) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0033223 k( 113) = ( 0.1796875 0.1796875 0.3593750), wk = 0.0033223 k( 114) = ( 0.1718750 0.1718750 0.3437500), wk = 0.0033223 k( 115) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0033223 k( 116) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0033223 k( 117) = ( 0.1484375 0.1484375 0.2968750), wk = 0.0033223 k( 118) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0033223 k( 119) = ( 0.1328125 0.1328125 0.2656250), wk = 0.0033223 k( 120) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0033223 k( 121) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0033223 k( 122) = ( 0.1093750 0.1093750 0.2187500), wk = 0.0033223 k( 123) = ( 0.1015625 0.1015625 0.2031250), wk = 0.0033223 k( 124) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0033223 k( 125) = ( 0.0859375 0.0859375 0.1718750), wk = 0.0033223 k( 126) = ( 0.0781250 0.0781250 0.1562500), wk = 0.0033223 k( 127) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0033223 k( 128) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0033223 k( 129) = ( 0.0546875 0.0546875 0.1093750), wk = 0.0033223 k( 130) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0033223 k( 131) = ( 0.0390625 0.0390625 0.0781250), wk = 0.0033223 k( 132) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0033223 k( 133) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0033223 k( 134) = ( 0.0156250 0.0156250 0.0312500), wk = 0.0033223 k( 135) = ( 0.0078125 0.0078125 0.0156250), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0033223 k( 139) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0033223 k( 140) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0033223 k( 141) = ( 0.0512821 0.0512821 0.0512821), wk = 0.0033223 k( 142) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0033223 k( 143) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0033223 k( 144) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0033223 k( 145) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0033223 k( 146) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0033223 k( 147) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0033223 k( 148) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0033223 k( 149) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0033223 k( 150) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033223 k( 151) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0033223 k( 152) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0033223 k( 153) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0033223 k( 154) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0033223 k( 155) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0033223 k( 156) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0033223 k( 157) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0033223 k( 158) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0033223 k( 159) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0033223 k( 160) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0033223 k( 161) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0033223 k( 162) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0033223 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033223 k( 164) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0033223 k( 165) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0033223 k( 166) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0033223 k( 167) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0033223 k( 168) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0033223 k( 169) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0033223 k( 170) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0033223 k( 171) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0033223 k( 172) = ( 0.4487179 0.4487180 0.4487179), 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: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 130, 24) NL pseudopotentials 0.07 Mb ( 65, 69) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 729) G-vector shells 0.00 Mb ( 234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 130, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 69, 2, 24) The potential is recalculated from file : ./BaTe.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 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 4.9 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.5 secs Computing kpt #: 20 total cpu time spent up to now is 5.7 secs Computing kpt #: 21 total cpu time spent up to now is 5.9 secs Computing kpt #: 22 total cpu time spent up to now is 6.0 secs Computing kpt #: 23 total cpu time spent up to now is 6.2 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.5 secs Computing kpt #: 26 total cpu time spent up to now is 6.7 secs Computing kpt #: 27 total cpu time spent up to now is 6.8 secs Computing kpt #: 28 total cpu time spent up to now is 7.0 secs Computing kpt #: 29 total cpu time spent up to now is 7.2 secs Computing kpt #: 30 total cpu time spent up to now is 7.3 secs Computing kpt #: 31 total cpu time spent up to now is 7.5 secs Computing kpt #: 32 total cpu time spent up to now is 7.9 secs Computing kpt #: 33 total cpu time spent up to now is 8.0 secs Computing kpt #: 34 total cpu time spent up to now is 8.2 secs Computing kpt #: 35 total cpu time spent up to now is 8.4 secs Computing kpt #: 36 total cpu time spent up to now is 8.6 secs Computing kpt #: 37 total cpu time spent up to now is 8.9 secs Computing kpt #: 38 total cpu time spent up to now is 9.1 secs Computing kpt #: 39 total cpu time spent up to now is 9.3 secs Computing kpt #: 40 total cpu time spent up to now is 9.6 secs Computing kpt #: 41 total cpu time spent up to now is 9.8 secs Computing kpt #: 42 total cpu time spent up to now is 10.0 secs Computing kpt #: 43 total cpu time spent up to now is 10.1 secs Computing kpt #: 44 total cpu time spent up to now is 10.3 secs Computing kpt #: 45 total cpu time spent up to now is 10.5 secs Computing kpt #: 46 total cpu time spent up to now is 10.7 secs Computing kpt #: 47 total cpu time spent up to now is 10.8 secs Computing kpt #: 48 total cpu time spent up to now is 11.0 secs Computing kpt #: 49 total cpu time spent up to now is 11.2 secs Computing kpt #: 50 total cpu time spent up to now is 11.4 secs Computing kpt #: 51 total cpu time spent up to now is 11.7 secs Computing kpt #: 52 total cpu time spent up to now is 11.9 secs Computing kpt #: 53 total cpu time spent up to now is 12.1 secs Computing kpt #: 54 total cpu time spent up to now is 12.3 secs Computing kpt #: 55 total cpu time spent up to now is 12.5 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 12.9 secs Computing kpt #: 58 total cpu time spent up to now is 13.1 secs Computing kpt #: 59 total cpu time spent up to now is 13.2 secs Computing kpt #: 60 total cpu time spent up to now is 13.4 secs Computing kpt #: 61 total cpu time spent up to now is 13.5 secs Computing kpt #: 62 total cpu time spent up to now is 13.7 secs Computing kpt #: 63 total cpu time spent up to now is 13.8 secs Computing kpt #: 64 total cpu time spent up to now is 14.0 secs Computing kpt #: 65 total cpu time spent up to now is 14.1 secs Computing kpt #: 66 total cpu time spent up to now is 14.3 secs Computing kpt #: 67 total cpu time spent up to now is 14.4 secs Computing kpt #: 68 total cpu time spent up to now is 14.5 secs Computing kpt #: 69 total cpu time spent up to now is 14.7 secs Computing kpt #: 70 total cpu time spent up to now is 14.8 secs Computing kpt #: 71 total cpu time spent up to now is 15.0 secs Computing kpt #: 72 total cpu time spent up to now is 15.1 secs Computing kpt #: 73 total cpu time spent up to now is 15.3 secs Computing kpt #: 74 total cpu time spent up to now is 15.4 secs Computing kpt #: 75 total cpu time spent up to now is 15.6 secs Computing kpt #: 76 total cpu time spent up to now is 15.7 secs Computing kpt #: 77 total cpu time spent up to now is 15.8 secs Computing kpt #: 78 total cpu time spent up to now is 16.0 secs Computing kpt #: 79 total cpu time spent up to now is 16.1 secs Computing kpt #: 80 total cpu time spent up to now is 16.3 secs Computing kpt #: 81 total cpu time spent up to now is 16.4 secs Computing kpt #: 82 total cpu time spent up to now is 16.6 secs Computing kpt #: 83 total cpu time spent up to now is 16.7 secs Computing kpt #: 84 total cpu time spent up to now is 16.9 secs Computing kpt #: 85 total cpu time spent up to now is 17.1 secs Computing kpt #: 86 total cpu time spent up to now is 17.2 secs Computing kpt #: 87 total cpu time spent up to now is 17.4 secs Computing kpt #: 88 total cpu time spent up to now is 17.5 secs Computing kpt #: 89 total cpu time spent up to now is 17.7 secs Computing kpt #: 90 total cpu time spent up to now is 17.9 secs Computing kpt #: 91 total cpu time spent up to now is 18.1 secs Computing kpt #: 92 total cpu time spent up to now is 18.3 secs Computing kpt #: 93 total cpu time spent up to now is 18.4 secs Computing kpt #: 94 total cpu time spent up to now is 18.6 secs Computing kpt #: 95 total cpu time spent up to now is 18.8 secs Computing kpt #: 96 total cpu time spent up to now is 18.9 secs Computing kpt #: 97 total cpu time spent up to now is 19.1 secs Computing kpt #: 98 total cpu time spent up to now is 19.3 secs Computing kpt #: 99 total cpu time spent up to now is 19.4 secs Computing kpt #: 100 total cpu time spent up to now is 19.6 secs Computing kpt #: 101 total cpu time spent up to now is 19.7 secs Computing kpt #: 102 total cpu time spent up to now is 19.9 secs Computing kpt #: 103 total cpu time spent up to now is 20.0 secs Computing kpt #: 104 total cpu time spent up to now is 20.2 secs Computing kpt #: 105 total cpu time spent up to now is 20.3 secs Computing kpt #: 106 total cpu time spent up to now is 20.5 secs Computing kpt #: 107 total cpu time spent up to now is 20.7 secs Computing kpt #: 108 total cpu time spent up to now is 20.8 secs Computing kpt #: 109 total cpu time spent up to now is 21.0 secs Computing kpt #: 110 total cpu time spent up to now is 21.2 secs Computing kpt #: 111 total cpu time spent up to now is 21.3 secs Computing kpt #: 112 total cpu time spent up to now is 21.5 secs Computing kpt #: 113 total cpu time spent up to now is 21.7 secs Computing kpt #: 114 total cpu time spent up to now is 21.8 secs Computing kpt #: 115 total cpu time spent up to now is 22.0 secs Computing kpt #: 116 total cpu time spent up to now is 22.1 secs Computing kpt #: 117 total cpu time spent up to now is 22.3 secs Computing kpt #: 118 total cpu time spent up to now is 22.5 secs Computing kpt #: 119 total cpu time spent up to now is 22.6 secs Computing kpt #: 120 total cpu time spent up to now is 22.8 secs Computing kpt #: 121 total cpu time spent up to now is 23.0 secs Computing kpt #: 122 total cpu time spent up to now is 23.2 secs Computing kpt #: 123 total cpu time spent up to now is 23.4 secs Computing kpt #: 124 total cpu time spent up to now is 23.6 secs Computing kpt #: 125 total cpu time spent up to now is 23.7 secs Computing kpt #: 126 total cpu time spent up to now is 23.9 secs Computing kpt #: 127 total cpu time spent up to now is 24.1 secs Computing kpt #: 128 total cpu time spent up to now is 24.3 secs Computing kpt #: 129 total cpu time spent up to now is 24.5 secs Computing kpt #: 130 total cpu time spent up to now is 24.6 secs Computing kpt #: 131 total cpu time spent up to now is 24.8 secs Computing kpt #: 132 total cpu time spent up to now is 25.0 secs Computing kpt #: 133 total cpu time spent up to now is 25.1 secs Computing kpt #: 134 total cpu time spent up to now is 25.3 secs Computing kpt #: 135 total cpu time spent up to now is 25.4 secs Computing kpt #: 136 total cpu time spent up to now is 25.6 secs Computing kpt #: 137 total cpu time spent up to now is 25.8 secs Computing kpt #: 138 total cpu time spent up to now is 25.9 secs Computing kpt #: 139 total cpu time spent up to now is 26.1 secs Computing kpt #: 140 total cpu time spent up to now is 26.2 secs Computing kpt #: 141 total cpu time spent up to now is 26.4 secs Computing kpt #: 142 total cpu time spent up to now is 26.6 secs Computing kpt #: 143 total cpu time spent up to now is 26.8 secs Computing kpt #: 144 total cpu time spent up to now is 27.0 secs Computing kpt #: 145 total cpu time spent up to now is 27.1 secs Computing kpt #: 146 total cpu time spent up to now is 27.3 secs Computing kpt #: 147 total cpu time spent up to now is 27.5 secs Computing kpt #: 148 total cpu time spent up to now is 27.7 secs Computing kpt #: 149 total cpu time spent up to now is 27.9 secs Computing kpt #: 150 total cpu time spent up to now is 28.1 secs Computing kpt #: 151 total cpu time spent up to now is 28.3 secs Computing kpt #: 152 total cpu time spent up to now is 28.5 secs Computing kpt #: 153 total cpu time spent up to now is 28.7 secs Computing kpt #: 154 total cpu time spent up to now is 28.9 secs Computing kpt #: 155 total cpu time spent up to now is 29.0 secs Computing kpt #: 156 total cpu time spent up to now is 29.2 secs Computing kpt #: 157 total cpu time spent up to now is 29.4 secs Computing kpt #: 158 total cpu time spent up to now is 29.6 secs Computing kpt #: 159 total cpu time spent up to now is 29.8 secs Computing kpt #: 160 total cpu time spent up to now is 30.0 secs Computing kpt #: 161 total cpu time spent up to now is 30.2 secs Computing kpt #: 162 total cpu time spent up to now is 30.4 secs Computing kpt #: 163 total cpu time spent up to now is 30.6 secs Computing kpt #: 164 total cpu time spent up to now is 30.7 secs Computing kpt #: 165 total cpu time spent up to now is 30.9 secs Computing kpt #: 166 total cpu time spent up to now is 31.1 secs Computing kpt #: 167 total cpu time spent up to now is 31.2 secs Computing kpt #: 168 total cpu time spent up to now is 31.4 secs Computing kpt #: 169 total cpu time spent up to now is 31.5 secs Computing kpt #: 170 total cpu time spent up to now is 31.7 secs Computing kpt #: 171 total cpu time spent up to now is 31.8 secs Computing kpt #: 172 total cpu time spent up to now is 32.0 secs Computing kpt #: 173 total cpu time spent up to now is 32.1 secs Computing kpt #: 174 total cpu time spent up to now is 32.3 secs Computing kpt #: 175 total cpu time spent up to now is 32.4 secs Computing kpt #: 176 total cpu time spent up to now is 32.6 secs Computing kpt #: 177 total cpu time spent up to now is 32.7 secs Computing kpt #: 178 total cpu time spent up to now is 32.9 secs Computing kpt #: 179 total cpu time spent up to now is 33.0 secs Computing kpt #: 180 total cpu time spent up to now is 33.2 secs Computing kpt #: 181 total cpu time spent up to now is 33.3 secs Computing kpt #: 182 total cpu time spent up to now is 33.5 secs Computing kpt #: 183 total cpu time spent up to now is 33.6 secs Computing kpt #: 184 total cpu time spent up to now is 33.8 secs Computing kpt #: 185 total cpu time spent up to now is 34.0 secs Computing kpt #: 186 total cpu time spent up to now is 34.2 secs Computing kpt #: 187 total cpu time spent up to now is 34.4 secs Computing kpt #: 188 total cpu time spent up to now is 34.5 secs Computing kpt #: 189 total cpu time spent up to now is 34.7 secs Computing kpt #: 190 total cpu time spent up to now is 34.9 secs Computing kpt #: 191 total cpu time spent up to now is 35.1 secs Computing kpt #: 192 total cpu time spent up to now is 35.3 secs Computing kpt #: 193 total cpu time spent up to now is 35.5 secs Computing kpt #: 194 total cpu time spent up to now is 35.7 secs Computing kpt #: 195 total cpu time spent up to now is 35.8 secs Computing kpt #: 196 total cpu time spent up to now is 36.0 secs Computing kpt #: 197 total cpu time spent up to now is 36.2 secs Computing kpt #: 198 total cpu time spent up to now is 36.4 secs Computing kpt #: 199 total cpu time spent up to now is 36.6 secs Computing kpt #: 200 total cpu time spent up to now is 36.8 secs Computing kpt #: 201 total cpu time spent up to now is 36.9 secs Computing kpt #: 202 total cpu time spent up to now is 37.1 secs Computing kpt #: 203 total cpu time spent up to now is 37.3 secs Computing kpt #: 204 total cpu time spent up to now is 37.5 secs Computing kpt #: 205 total cpu time spent up to now is 37.6 secs Computing kpt #: 206 total cpu time spent up to now is 37.9 secs Computing kpt #: 207 total cpu time spent up to now is 38.1 secs Computing kpt #: 208 total cpu time spent up to now is 38.3 secs Computing kpt #: 209 total cpu time spent up to now is 38.4 secs Computing kpt #: 210 total cpu time spent up to now is 38.6 secs Computing kpt #: 211 total cpu time spent up to now is 38.7 secs Computing kpt #: 212 total cpu time spent up to now is 38.9 secs Computing kpt #: 213 total cpu time spent up to now is 39.1 secs Computing kpt #: 214 total cpu time spent up to now is 39.2 secs Computing kpt #: 215 total cpu time spent up to now is 39.3 secs Computing kpt #: 216 total cpu time spent up to now is 39.5 secs Computing kpt #: 217 total cpu time spent up to now is 39.6 secs Computing kpt #: 218 total cpu time spent up to now is 39.8 secs Computing kpt #: 219 total cpu time spent up to now is 39.9 secs Computing kpt #: 220 total cpu time spent up to now is 40.1 secs Computing kpt #: 221 total cpu time spent up to now is 40.2 secs Computing kpt #: 222 total cpu time spent up to now is 40.4 secs Computing kpt #: 223 total cpu time spent up to now is 40.5 secs Computing kpt #: 224 total cpu time spent up to now is 40.6 secs Computing kpt #: 225 total cpu time spent up to now is 40.8 secs Computing kpt #: 226 total cpu time spent up to now is 40.9 secs Computing kpt #: 227 total cpu time spent up to now is 41.1 secs Computing kpt #: 228 total cpu time spent up to now is 41.2 secs Computing kpt #: 229 total cpu time spent up to now is 41.4 secs Computing kpt #: 230 total cpu time spent up to now is 41.5 secs Computing kpt #: 231 total cpu time spent up to now is 41.7 secs Computing kpt #: 232 total cpu time spent up to now is 41.8 secs Computing kpt #: 233 total cpu time spent up to now is 42.0 secs Computing kpt #: 234 total cpu time spent up to now is 42.2 secs Computing kpt #: 235 total cpu time spent up to now is 42.4 secs Computing kpt #: 236 total cpu time spent up to now is 42.7 secs Computing kpt #: 237 total cpu time spent up to now is 43.0 secs Computing kpt #: 238 total cpu time spent up to now is 43.2 secs Computing kpt #: 239 total cpu time spent up to now is 43.4 secs Computing kpt #: 240 total cpu time spent up to now is 43.6 secs Computing kpt #: 241 total cpu time spent up to now is 43.8 secs Computing kpt #: 242 total cpu time spent up to now is 44.0 secs Computing kpt #: 243 total cpu time spent up to now is 44.2 secs Computing kpt #: 244 total cpu time spent up to now is 44.4 secs Computing kpt #: 245 total cpu time spent up to now is 44.5 secs Computing kpt #: 246 total cpu time spent up to now is 44.7 secs Computing kpt #: 247 total cpu time spent up to now is 44.8 secs Computing kpt #: 248 total cpu time spent up to now is 45.0 secs Computing kpt #: 249 total cpu time spent up to now is 45.1 secs Computing kpt #: 250 total cpu time spent up to now is 45.3 secs Computing kpt #: 251 total cpu time spent up to now is 45.4 secs Computing kpt #: 252 total cpu time spent up to now is 45.6 secs Computing kpt #: 253 total cpu time spent up to now is 45.7 secs Computing kpt #: 254 total cpu time spent up to now is 45.9 secs Computing kpt #: 255 total cpu time spent up to now is 46.0 secs Computing kpt #: 256 total cpu time spent up to now is 46.2 secs Computing kpt #: 257 total cpu time spent up to now is 46.3 secs Computing kpt #: 258 total cpu time spent up to now is 46.5 secs Computing kpt #: 259 total cpu time spent up to now is 46.7 secs Computing kpt #: 260 total cpu time spent up to now is 46.8 secs Computing kpt #: 261 total cpu time spent up to now is 47.0 secs Computing kpt #: 262 total cpu time spent up to now is 47.1 secs Computing kpt #: 263 total cpu time spent up to now is 47.3 secs Computing kpt #: 264 total cpu time spent up to now is 47.5 secs Computing kpt #: 265 total cpu time spent up to now is 47.7 secs Computing kpt #: 266 total cpu time spent up to now is 47.8 secs Computing kpt #: 267 total cpu time spent up to now is 48.0 secs Computing kpt #: 268 total cpu time spent up to now is 48.2 secs Computing kpt #: 269 total cpu time spent up to now is 48.4 secs Computing kpt #: 270 total cpu time spent up to now is 48.6 secs Computing kpt #: 271 total cpu time spent up to now is 48.8 secs Computing kpt #: 272 total cpu time spent up to now is 49.0 secs Computing kpt #: 273 total cpu time spent up to now is 49.1 secs Computing kpt #: 274 total cpu time spent up to now is 49.3 secs Computing kpt #: 275 total cpu time spent up to now is 49.5 secs Computing kpt #: 276 total cpu time spent up to now is 49.7 secs Computing kpt #: 277 total cpu time spent up to now is 49.9 secs Computing kpt #: 278 total cpu time spent up to now is 50.1 secs Computing kpt #: 279 total cpu time spent up to now is 50.2 secs Computing kpt #: 280 total cpu time spent up to now is 50.4 secs Computing kpt #: 281 total cpu time spent up to now is 50.6 secs Computing kpt #: 282 total cpu time spent up to now is 50.8 secs Computing kpt #: 283 total cpu time spent up to now is 50.9 secs Computing kpt #: 284 total cpu time spent up to now is 51.1 secs Computing kpt #: 285 total cpu time spent up to now is 51.2 secs Computing kpt #: 286 total cpu time spent up to now is 51.4 secs Computing kpt #: 287 total cpu time spent up to now is 51.6 secs Computing kpt #: 288 total cpu time spent up to now is 51.7 secs Computing kpt #: 289 total cpu time spent up to now is 51.9 secs Computing kpt #: 290 total cpu time spent up to now is 52.1 secs Computing kpt #: 291 total cpu time spent up to now is 52.4 secs Computing kpt #: 292 total cpu time spent up to now is 52.6 secs Computing kpt #: 293 total cpu time spent up to now is 52.8 secs Computing kpt #: 294 total cpu time spent up to now is 53.0 secs Computing kpt #: 295 total cpu time spent up to now is 53.1 secs Computing kpt #: 296 total cpu time spent up to now is 53.4 secs Computing kpt #: 297 total cpu time spent up to now is 53.6 secs Computing kpt #: 298 total cpu time spent up to now is 53.8 secs Computing kpt #: 299 total cpu time spent up to now is 54.0 secs Computing kpt #: 300 total cpu time spent up to now is 54.2 secs Computing kpt #: 301 total cpu time spent up to now is 54.3 secs ethr = 6.25E-08, avg # of iterations = 20.8 total cpu time spent up to now is 54.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -21.5208 -21.5208 -8.1156 -8.1156 -6.0760 -6.0760 -6.0760 -6.0760 -4.0997 -4.0997 4.8304 4.8304 5.6956 5.6956 5.6956 5.6956 8.3381 8.3381 8.3381 8.3381 8.3713 8.3713 8.4046 8.4046 k = 0.0111-0.0064 0.0091 ( 2245 PWs) bands (ev): -21.5208 -21.5208 -8.1158 -8.1158 -6.0767 -6.0767 -6.0761 -6.0761 -4.0983 -4.0983 4.8272 4.8272 5.6875 5.6875 5.6942 5.6942 8.3375 8.3375 8.3423 8.3423 8.3787 8.3787 8.4067 8.4067 k = 0.0222-0.0128 0.0181 ( 2245 PWs) bands (ev): -21.5207 -21.5207 -8.1163 -8.1163 -6.0789 -6.0789 -6.0765 -6.0765 -4.0940 -4.0940 4.8175 4.8175 5.6637 5.6637 5.6900 5.6900 8.3340 8.3340 8.3546 8.3546 8.4000 8.4000 8.4150 8.4150 k = 0.0333-0.0192 0.0272 ( 2253 PWs) bands (ev): -21.5206 -21.5206 -8.1171 -8.1171 -6.0824 -6.0824 -6.0771 -6.0771 -4.0870 -4.0870 4.8014 4.8014 5.6265 5.6265 5.6832 5.6832 8.3245 8.3245 8.3747 8.3747 8.4320 8.4320 8.4322 8.4322 k = 0.0444-0.0257 0.0363 ( 2253 PWs) bands (ev): -21.5204 -21.5204 -8.1183 -8.1183 -6.0873 -6.0873 -6.0779 -6.0779 -4.0774 -4.0774 4.7784 4.7784 5.5787 5.5787 5.6738 5.6738 8.3082 8.3082 8.4022 8.4022 8.4596 8.4596 8.4706 8.4706 k = 0.0556-0.0321 0.0454 ( 2253 PWs) bands (ev): -21.5202 -21.5202 -8.1198 -8.1198 -6.0934 -6.0934 -6.0790 -6.0790 -4.0653 -4.0653 4.7484 4.7484 5.5237 5.5237 5.6622 5.6622 8.2857 8.2857 8.4368 8.4368 8.4964 8.4964 8.5118 8.5118 k = 0.0667-0.0385 0.0544 ( 2257 PWs) bands (ev): -21.5200 -21.5200 -8.1215 -8.1215 -6.1006 -6.1006 -6.0802 -6.0802 -4.0510 -4.0510 4.7113 4.7113 5.4650 5.4650 5.6486 5.6486 8.2577 8.2577 8.4780 8.4780 8.5418 8.5418 8.5535 8.5535 k = 0.0778-0.0449 0.0635 ( 2261 PWs) bands (ev): -21.5197 -21.5197 -8.1236 -8.1236 -6.1087 -6.1087 -6.0817 -6.0817 -4.0348 -4.0348 4.6670 4.6670 5.4055 5.4055 5.6334 5.6334 8.2252 8.2252 8.5245 8.5245 8.5952 8.5952 8.5952 8.5952 k = 0.0889-0.0513 0.0726 ( 2261 PWs) bands (ev): -21.5194 -21.5194 -8.1259 -8.1259 -6.1177 -6.1177 -6.0835 -6.0835 -4.0168 -4.0168 4.6158 4.6158 5.3476 5.3476 5.6168 5.6168 8.1888 8.1888 8.5744 8.5744 8.6389 8.6389 8.6560 8.6560 k = 0.1000-0.0577 0.0816 ( 2265 PWs) bands (ev): -21.5191 -21.5191 -8.1284 -8.1284 -6.1273 -6.1273 -6.0854 -6.0854 -3.9975 -3.9975 4.5585 4.5585 5.2929 5.2929 5.5991 5.5991 8.1489 8.1489 8.6234 8.6234 8.6888 8.6888 8.7235 8.7235 k = 0.1111-0.0642 0.0907 ( 2269 PWs) bands (ev): -21.5187 -21.5187 -8.1312 -8.1312 -6.1374 -6.1374 -6.0875 -6.0875 -3.9772 -3.9772 4.4961 4.4961 5.2423 5.2423 5.5807 5.5807 8.1062 8.1062 8.6681 8.6681 8.7489 8.7489 8.7972 8.7972 k = 0.1222-0.0706 0.0998 ( 2265 PWs) bands (ev): -21.5182 -21.5182 -8.1341 -8.1341 -6.1479 -6.1479 -6.0898 -6.0898 -3.9562 -3.9562 4.4300 4.4300 5.1962 5.1962 5.5619 5.5619 8.0613 8.0613 8.7087 8.7087 8.8189 8.8189 8.8765 8.8765 k = 0.1333-0.0770 0.1089 ( 2257 PWs) bands (ev): -21.5178 -21.5178 -8.1372 -8.1372 -6.1586 -6.1586 -6.0923 -6.0923 -3.9348 -3.9348 4.3619 4.3619 5.1544 5.1544 5.5429 5.5429 8.0144 8.0144 8.7476 8.7476 8.8968 8.8968 8.9605 8.9605 k = 0.1444-0.0834 0.1179 ( 2257 PWs) bands (ev): -21.5173 -21.5173 -8.1405 -8.1405 -6.1694 -6.1694 -6.0949 -6.0949 -3.9134 -3.9134 4.2933 4.2933 5.1165 5.1165 5.5239 5.5239 7.9661 7.9661 8.7863 8.7863 8.9808 8.9808 9.0471 9.0471 k = 0.1556-0.0898 0.1270 ( 2253 PWs) bands (ev): -21.5168 -21.5168 -8.1439 -8.1439 -6.1801 -6.1801 -6.0977 -6.0977 -3.8924 -3.8924 4.2257 4.2257 5.0822 5.0822 5.5053 5.5053 7.9168 7.9168 8.8257 8.8257 9.0701 9.0701 9.1245 9.1245 k = 0.1667-0.0962 0.1361 ( 2249 PWs) bands (ev): -21.5162 -21.5162 -8.1473 -8.1473 -6.1907 -6.1907 -6.1006 -6.1006 -3.8719 -3.8719 4.1603 4.1603 5.0510 5.0510 5.4871 5.4871 7.8668 7.8668 8.8661 8.8661 9.1640 9.1640 9.1656 9.1656 k = 0.1778-0.1026 0.1452 ( 2261 PWs) bands (ev): -21.5157 -21.5157 -8.1509 -8.1509 -6.2010 -6.2010 -6.1036 -6.1036 -3.8525 -3.8525 4.0984 4.0984 5.0225 5.0225 5.4696 5.4696 7.8164 7.8164 8.9080 8.9080 9.1936 9.1936 9.2618 9.2618 k = 0.1889-0.1091 0.1542 ( 2269 PWs) bands (ev): -21.5151 -21.5151 -8.1544 -8.1544 -6.2109 -6.2109 -6.1068 -6.1068 -3.8342 -3.8342 4.0408 4.0408 4.9966 4.9966 5.4529 5.4529 7.7660 7.7660 8.9514 8.9514 9.2204 9.2204 9.3630 9.3630 k = 0.2000-0.1155 0.1633 ( 2269 PWs) bands (ev): -21.5145 -21.5145 -8.1580 -8.1580 -6.2203 -6.2203 -6.1100 -6.1100 -3.8175 -3.8175 3.9883 3.9883 4.9728 4.9728 5.4370 5.4370 7.7159 7.7159 8.9964 8.9964 9.2476 9.2476 9.4670 9.4670 k = 0.2111-0.1219 0.1724 ( 2269 PWs) bands (ev): -21.5139 -21.5139 -8.1615 -8.1615 -6.2293 -6.2293 -6.1133 -6.1133 -3.8024 -3.8024 3.9414 3.9414 4.9510 4.9510 5.4221 5.4221 7.6661 7.6661 9.0431 9.0431 9.2756 9.2756 9.5735 9.5735 k = 0.2222-0.1283 0.1814 ( 2277 PWs) bands (ev): -21.5132 -21.5132 -8.1650 -8.1650 -6.2376 -6.2376 -6.1167 -6.1167 -3.7893 -3.7893 3.9006 3.9006 4.9311 4.9311 5.4083 5.4083 7.6171 7.6171 9.0915 9.0915 9.3043 9.3043 9.6816 9.6816 k = 0.2333-0.1347 0.1905 ( 2269 PWs) bands (ev): -21.5126 -21.5126 -8.1684 -8.1684 -6.2453 -6.2453 -6.1201 -6.1201 -3.7782 -3.7782 3.8663 3.8663 4.9130 4.9130 5.3955 5.3955 7.5689 7.5689 9.1414 9.1414 9.3337 9.3337 9.7910 9.7910 k = 0.2444-0.1411 0.1996 ( 2269 PWs) bands (ev): -21.5120 -21.5120 -8.1717 -8.1717 -6.2523 -6.2523 -6.1236 -6.1236 -3.7693 -3.7693 3.8386 3.8386 4.8965 4.8965 5.3839 5.3839 7.5218 7.5218 9.1929 9.1929 9.3638 9.3638 9.9009 9.9009 k = 0.2556-0.1475 0.2087 ( 2269 PWs) bands (ev): -21.5113 -21.5113 -8.1750 -8.1750 -6.2587 -6.2587 -6.1270 -6.1270 -3.7625 -3.7625 3.8176 3.8176 4.8816 4.8816 5.3734 5.3734 7.4759 7.4759 9.2459 9.2459 9.3945 9.3945 10.0106 10.0106 k = 0.2667-0.1540 0.2177 ( 2281 PWs) bands (ev): -21.5107 -21.5107 -8.1781 -8.1781 -6.2643 -6.2643 -6.1305 -6.1305 -3.7581 -3.7581 3.8033 3.8033 4.8681 4.8681 5.3640 5.3640 7.4313 7.4313 9.3002 9.3002 9.4256 9.4256 10.1193 10.1193 k = 0.2778-0.1604 0.2268 ( 2281 PWs) bands (ev): -21.5101 -21.5101 -8.1811 -8.1811 -6.2693 -6.2693 -6.1339 -6.1339 -3.7558 -3.7558 3.7956 3.7956 4.8561 4.8561 5.3557 5.3557 7.3881 7.3881 9.3557 9.3557 9.4570 9.4570 10.2263 10.2263 k = 0.2889-0.1668 0.2359 ( 2273 PWs) bands (ev): -21.5094 -21.5094 -8.1839 -8.1839 -6.2735 -6.2735 -6.1373 -6.1373 -3.7557 -3.7557 3.7943 3.7943 4.8454 4.8454 5.3485 5.3485 7.3466 7.3466 9.4121 9.4121 9.4885 9.4885 10.3306 10.3306 k = 0.3000-0.1732 0.2449 ( 2273 PWs) bands (ev): -21.5088 -21.5088 -8.1866 -8.1866 -6.2771 -6.2771 -6.1406 -6.1406 -3.7576 -3.7576 3.7990 3.7990 4.8360 4.8360 5.3423 5.3423 7.3067 7.3067 9.4694 9.4694 9.5201 9.5201 10.4313 10.4313 k = 0.3111-0.1796 0.2540 ( 2277 PWs) bands (ev): -21.5082 -21.5082 -8.1891 -8.1891 -6.2800 -6.2800 -6.1438 -6.1438 -3.7615 -3.7615 3.8095 3.8095 4.8279 4.8279 5.3370 5.3370 7.2685 7.2685 9.5272 9.5272 9.5515 9.5515 10.5276 10.5276 k = 0.3222-0.1860 0.2631 ( 2281 PWs) bands (ev): -21.5077 -21.5077 -8.1915 -8.1915 -6.2823 -6.2823 -6.1470 -6.1470 -3.7670 -3.7670 3.8252 3.8252 4.8209 4.8209 5.3327 5.3327 7.2322 7.2322 9.5826 9.5826 9.5851 9.5851 10.6183 10.6183 k = 0.3333-0.1925 0.2722 ( 2285 PWs) bands (ev): -21.5071 -21.5071 -8.1937 -8.1937 -6.2840 -6.2840 -6.1501 -6.1501 -3.7741 -3.7741 3.8456 3.8456 4.8151 4.8151 5.3292 5.3292 7.1978 7.1978 9.6131 9.6131 9.6429 9.6429 10.7027 10.7027 k = 0.3444-0.1989 0.2812 ( 2277 PWs) bands (ev): -21.5065 -21.5065 -8.1958 -8.1958 -6.2851 -6.2851 -6.1530 -6.1530 -3.7825 -3.7825 3.8700 3.8700 4.8103 4.8103 5.3264 5.3264 7.1654 7.1654 9.6430 9.6430 9.7000 9.7000 10.7800 10.7801 k = 0.3556-0.2053 0.2903 ( 2285 PWs) bands (ev): -21.5060 -21.5060 -8.1976 -8.1976 -6.2858 -6.2858 -6.1558 -6.1558 -3.7919 -3.7919 3.8979 3.8979 4.8065 4.8065 5.3244 5.3244 7.1350 7.1350 9.6721 9.6721 9.7560 9.7560 10.8495 10.8496 k = 0.3667-0.2117 0.2994 ( 2285 PWs) bands (ev): -21.5055 -21.5055 -8.1993 -8.1993 -6.2860 -6.2860 -6.1584 -6.1584 -3.8020 -3.8020 3.9285 3.9285 4.8036 4.8036 5.3229 5.3229 7.1067 7.1067 9.7000 9.7000 9.8103 9.8103 10.9109 10.9109 k = 0.3778-0.2181 0.3085 ( 2285 PWs) bands (ev): -21.5051 -21.5051 -8.2009 -8.2009 -6.2859 -6.2859 -6.1609 -6.1609 -3.8127 -3.8127 3.9609 3.9609 4.8016 4.8016 5.3220 5.3220 7.0805 7.0805 9.7267 9.7267 9.8620 9.8620 10.9638 10.9638 k = 0.3889-0.2245 0.3175 ( 2281 PWs) bands (ev): -21.5047 -21.5047 -8.2023 -8.2023 -6.2854 -6.2854 -6.1633 -6.1633 -3.8236 -3.8236 3.9944 3.9944 4.8004 4.8004 5.3215 5.3215 7.0564 7.0564 9.7519 9.7519 9.9106 9.9106 11.0082 11.0082 k = 0.4000-0.2309 0.3266 ( 2269 PWs) bands (ev): -21.5043 -21.5043 -8.2035 -8.2035 -6.2848 -6.2848 -6.1654 -6.1654 -3.8344 -3.8344 4.0280 4.0280 4.7999 4.7999 5.3213 5.3213 7.0346 7.0346 9.7755 9.7755 9.9550 9.9550 11.0441 11.0441 k = 0.4111-0.2374 0.3357 ( 2277 PWs) bands (ev): -21.5039 -21.5039 -8.2046 -8.2046 -6.2839 -6.2839 -6.1673 -6.1673 -3.8449 -3.8449 4.0610 4.0610 4.8000 4.8000 5.3214 5.3214 7.0149 7.0149 9.7972 9.7972 9.9945 9.9945 11.0713 11.0713 k = 0.4222-0.2438 0.3447 ( 2277 PWs) bands (ev): -21.5036 -21.5036 -8.2055 -8.2055 -6.2830 -6.2830 -6.1691 -6.1691 -3.8548 -3.8548 4.0925 4.0925 4.8007 4.8007 5.3217 5.3217 6.9976 6.9976 9.8168 9.8168 10.0283 10.0283 11.0891 11.0892 k = 0.4333-0.2502 0.3538 ( 2285 PWs) bands (ev): -21.5033 -21.5033 -8.2063 -8.2063 -6.2821 -6.2821 -6.1706 -6.1706 -3.8640 -3.8640 4.1216 4.1216 4.8017 4.8017 5.3221 5.3221 6.9825 6.9825 9.8342 9.8342 10.0558 10.0558 11.0959 11.0959 k = 0.4444-0.2566 0.3629 ( 2281 PWs) bands (ev): -21.5031 -21.5031 -8.2070 -8.2070 -6.2811 -6.2811 -6.1719 -6.1719 -3.8721 -3.8721 4.1476 4.1476 4.8030 4.8030 5.3226 5.3226 6.9697 6.9697 9.8492 9.8492 10.0769 10.0769 11.0896 11.0896 k = 0.4556-0.2630 0.3720 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2075 -8.2075 -6.2803 -6.2803 -6.1730 -6.1730 -3.8790 -3.8790 4.1698 4.1698 4.8043 4.8043 5.3231 5.3231 6.9592 6.9592 9.8618 9.8618 10.0919 10.0919 11.0727 11.0727 k = 0.4667-0.2694 0.3810 ( 2273 PWs) bands (ev): -21.5027 -21.5027 -8.2079 -8.2079 -6.2796 -6.2796 -6.1738 -6.1738 -3.8845 -3.8845 4.1877 4.1877 4.8056 4.8056 5.3235 5.3235 6.9510 6.9510 9.8716 9.8716 10.1016 10.1016 11.0530 11.0530 k = 0.4778-0.2758 0.3901 ( 2272 PWs) bands (ev): -21.5026 -21.5026 -8.2082 -8.2082 -6.2790 -6.2790 -6.1744 -6.1744 -3.8885 -3.8885 4.2008 4.2008 4.8067 4.8067 5.3238 5.3238 6.9451 6.9451 9.8787 9.8787 10.1073 10.1073 11.0368 11.0368 k = 0.4889-0.2823 0.3992 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2084 -8.2084 -6.2787 -6.2787 -6.1748 -6.1748 -3.8910 -3.8910 4.2088 4.2088 4.8073 4.8073 5.3240 5.3240 6.9416 6.9416 9.8830 9.8830 10.1101 10.1101 11.0266 11.0266 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2085 -8.2085 -6.2786 -6.2786 -6.1749 -6.1749 -3.8918 -3.8918 4.2115 4.2115 4.8076 4.8076 5.3241 5.3241 6.9404 6.9404 9.8845 9.8845 10.1109 10.1109 11.0232 11.0232 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2085 -8.2085 -6.2786 -6.2786 -6.1749 -6.1749 -3.8918 -3.8918 4.2115 4.2115 4.8076 4.8076 5.3241 5.3241 6.9404 6.9404 9.8845 9.8845 10.1109 10.1109 11.0232 11.0232 k = 0.5000-0.2761 0.4171 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2085 -8.2085 -6.2786 -6.2786 -6.1753 -6.1753 -3.8908 -3.8908 4.2113 4.2113 4.8047 4.8047 5.3196 5.3196 6.9461 6.9461 9.8895 9.8895 10.1172 10.1172 11.0214 11.0214 k = 0.5000-0.2636 0.4260 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2086 -8.2086 -6.2786 -6.2786 -6.1763 -6.1763 -3.8877 -3.8877 4.2106 4.2106 4.7960 4.7960 5.3062 5.3062 6.9629 6.9629 9.9032 9.9032 10.1371 10.1371 11.0156 11.0156 k = 0.5000-0.2510 0.4349 ( 2278 PWs) bands (ev): -21.5025 -21.5025 -8.2088 -8.2088 -6.2786 -6.2786 -6.1781 -6.1781 -3.8827 -3.8827 4.2095 4.2095 4.7819 4.7819 5.2846 5.2846 6.9906 6.9906 9.9225 9.9225 10.1733 10.1733 11.0056 11.0056 k = 0.5000-0.2385 0.4437 ( 2276 PWs) bands (ev): -21.5025 -21.5025 -8.2091 -8.2091 -6.2786 -6.2786 -6.1805 -6.1805 -3.8758 -3.8758 4.2077 4.2077 4.7628 4.7628 5.2559 5.2559 7.0285 7.0285 9.9434 9.9434 10.2288 10.2288 10.9904 10.9904 k = 0.5000-0.2259 0.4526 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2094 -8.2094 -6.2787 -6.2787 -6.1836 -6.1836 -3.8671 -3.8671 4.2051 4.2051 4.7394 4.7394 5.2211 5.2211 7.0762 7.0762 9.9636 9.9636 10.3049 10.3049 10.9678 10.9678 k = 0.5000-0.2134 0.4615 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2098 -8.2098 -6.2787 -6.2787 -6.1871 -6.1871 -3.8568 -3.8568 4.2016 4.2016 4.7125 4.7125 5.1816 5.1816 7.1328 7.1328 9.9823 9.9823 10.4009 10.4009 10.9336 10.9336 k = 0.5000-0.2008 0.4704 ( 2262 PWs) bands (ev): -21.5025 -21.5025 -8.2103 -8.2103 -6.2787 -6.2787 -6.1912 -6.1912 -3.8451 -3.8451 4.1968 4.1968 4.6830 4.6830 5.1388 5.1388 7.1976 7.1976 9.9999 9.9999 10.5149 10.5149 10.8817 10.8817 k = 0.5000-0.1883 0.4792 ( 2264 PWs) bands (ev): -21.5025 -21.5025 -8.2108 -8.2108 -6.2786 -6.2786 -6.1956 -6.1956 -3.8323 -3.8323 4.1904 4.1904 4.6521 4.6521 5.0939 5.0939 7.2701 7.2701 10.0172 10.0172 10.6439 10.6439 10.8107 10.8107 k = 0.5000-0.1757 0.4881 ( 2264 PWs) bands (ev): -21.5025 -21.5025 -8.2114 -8.2114 -6.2786 -6.2786 -6.2003 -6.2003 -3.8184 -3.8184 4.1819 4.1819 4.6211 4.6211 5.0480 5.0480 7.3494 7.3494 10.0347 10.0347 10.7236 10.7236 10.7829 10.7829 k = 0.5000-0.1632 0.4970 ( 2264 PWs) bands (ev): -21.5025 -21.5025 -8.2119 -8.2119 -6.2785 -6.2785 -6.2053 -6.2053 -3.8039 -3.8039 4.1709 4.1709 4.5912 4.5912 5.0021 5.0021 7.4352 7.4352 10.0526 10.0526 10.6255 10.6255 10.8842 10.8842 k = 0.5000-0.1506 0.5059 ( 2276 PWs) bands (ev): -21.5025 -21.5025 -8.2125 -8.2125 -6.2784 -6.2784 -6.2104 -6.2104 -3.7890 -3.7890 4.1570 4.1570 4.5638 4.5638 4.9568 4.9568 7.5267 7.5267 10.0712 10.0712 10.5182 10.5182 10.8783 10.8783 k = 0.5000-0.1381 0.5147 ( 2276 PWs) bands (ev): -21.5025 -21.5025 -8.2131 -8.2131 -6.2782 -6.2782 -6.2156 -6.2156 -3.7739 -3.7739 4.1399 4.1399 4.5401 4.5401 4.9128 4.9128 7.6236 7.6236 10.0905 10.0905 10.4037 10.4037 10.8528 10.8528 k = 0.5000-0.1255 0.5236 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2137 -8.2137 -6.2779 -6.2779 -6.2207 -6.2207 -3.7590 -3.7590 4.1197 4.1197 4.5210 4.5210 4.8705 4.8705 7.7255 7.7255 10.1102 10.1102 10.2837 10.2837 10.8242 10.8242 k = 0.5000-0.1130 0.5325 ( 2276 PWs) bands (ev): -21.5025 -21.5025 -8.2143 -8.2143 -6.2776 -6.2776 -6.2257 -6.2257 -3.7444 -3.7444 4.0970 4.0970 4.5068 4.5068 4.8301 4.8301 7.8318 7.8318 10.1255 10.1255 10.1641 10.1641 10.7945 10.7945 k = 0.5000-0.1004 0.5414 ( 2274 PWs) bands (ev): -21.5025 -21.5025 -8.2149 -8.2149 -6.2772 -6.2772 -6.2306 -6.2306 -3.7306 -3.7306 4.0727 4.0727 4.4975 4.4975 4.7918 4.7918 7.9424 7.9424 10.0265 10.0265 10.1557 10.1557 10.7645 10.7645 k = 0.5000-0.0879 0.5502 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2154 -8.2154 -6.2767 -6.2767 -6.2352 -6.2352 -3.7176 -3.7176 4.0478 4.0478 4.4929 4.4929 4.7558 4.7558 8.0567 8.0567 9.8956 9.8956 10.1766 10.1766 10.7346 10.7346 k = 0.5000-0.0753 0.5591 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2158 -8.2158 -6.2761 -6.2761 -6.2395 -6.2395 -3.7059 -3.7059 4.0236 4.0236 4.4924 4.4924 4.7221 4.7221 8.1746 8.1746 9.7620 9.7620 10.1982 10.1982 10.7055 10.7055 k = 0.5000-0.0628 0.5680 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2163 -8.2163 -6.2754 -6.2754 -6.2434 -6.2434 -3.6955 -3.6955 4.0012 4.0012 4.4955 4.4955 4.6909 4.6909 8.2956 8.2956 9.6270 9.6270 10.2193 10.2193 10.6778 10.6778 k = 0.5000-0.0502 0.5769 ( 2264 PWs) bands (ev): -21.5025 -21.5025 -8.2166 -8.2166 -6.2746 -6.2746 -6.2469 -6.2469 -3.6868 -3.6868 3.9816 3.9816 4.5018 4.5018 4.6621 4.6621 8.4193 8.4193 9.4913 9.4913 10.2394 10.2394 10.6522 10.6522 k = 0.5000-0.0377 0.5857 ( 2264 PWs) bands (ev): -21.5025 -21.5025 -8.2169 -8.2169 -6.2738 -6.2738 -6.2498 -6.2498 -3.6798 -3.6798 3.9655 3.9655 4.5106 4.5106 4.6361 4.6361 8.5453 8.5453 9.3558 9.3558 10.2572 10.2572 10.6300 10.6300 k = 0.5000-0.0251 0.5946 ( 2260 PWs) bands (ev): -21.5025 -21.5025 -8.2171 -8.2171 -6.2731 -6.2731 -6.2521 -6.2521 -3.6747 -3.6747 3.9536 3.9536 4.5212 4.5212 4.6135 4.6135 8.6725 8.6725 9.2215 9.2215 10.2717 10.2717 10.6124 10.6124 k = 0.5000-0.0126 0.6035 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2726 -6.2726 -6.2535 -6.2535 -3.6716 -3.6716 3.9463 3.9463 4.5316 4.5316 4.5959 4.5959 8.7978 8.7978 9.0920 9.0920 10.2812 10.2812 10.6010 10.6010 k = 0.5000 0.0000 0.6124 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2724 -6.2724 -6.2540 -6.2540 -3.6706 -3.6706 3.9439 3.9439 4.5367 4.5367 4.5883 4.5883 8.8837 8.8837 9.0047 9.0047 10.2845 10.2845 10.5970 10.5970 k = 0.5000 0.0000 0.6124 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2724 -6.2724 -6.2540 -6.2540 -3.6706 -3.6706 3.9439 3.9439 4.5367 4.5367 4.5883 4.5883 8.8837 8.8837 9.0047 9.0047 10.2845 10.2845 10.5970 10.5970 k = 0.4922 0.0135 0.6124 ( 2266 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2741 -6.2741 -6.2523 -6.2523 -3.6707 -3.6707 3.9441 3.9441 4.5321 4.5321 4.5935 4.5935 8.8314 8.8314 9.0587 9.0587 10.2860 10.2860 10.5998 10.5998 k = 0.4844 0.0271 0.6124 ( 2262 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2778 -6.2778 -6.2482 -6.2482 -3.6710 -3.6710 3.9447 3.9447 4.5218 4.5218 4.6054 4.6054 8.7464 8.7464 9.1491 9.1491 10.2921 10.2921 10.6068 10.6068 k = 0.4766 0.0406 0.6124 ( 2260 PWs) bands (ev): -21.5025 -21.5025 -8.2171 -8.2171 -6.2822 -6.2822 -6.2432 -6.2432 -3.6715 -3.6715 3.9457 3.9457 4.5098 4.5098 4.6197 4.6197 8.6589 8.6589 9.2457 9.2457 10.3044 10.3044 10.6163 10.6163 k = 0.4688 0.0541 0.6124 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2170 -8.2170 -6.2868 -6.2868 -6.2379 -6.2379 -3.6722 -3.6722 3.9472 3.9472 4.4977 4.4977 4.6347 4.6347 8.5734 8.5734 9.3449 9.3449 10.3236 10.3236 10.6273 10.6273 k = 0.4609 0.0677 0.6124 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2170 -8.2170 -6.2912 -6.2912 -6.2325 -6.2325 -3.6730 -3.6730 3.9489 3.9489 4.4861 4.4861 4.6499 4.6499 8.4911 8.4911 9.4454 9.4454 10.3501 10.3501 10.6391 10.6391 k = 0.4531 0.0812 0.6124 ( 2270 PWs) bands (ev): -21.5026 -21.5026 -8.2169 -8.2169 -6.2955 -6.2955 -6.2272 -6.2272 -3.6739 -3.6739 3.9509 3.9509 4.4752 4.4752 4.6647 4.6647 8.4130 8.4130 9.5467 9.5467 10.3838 10.3838 10.6516 10.6516 k = 0.4453 0.0947 0.6124 ( 2273 PWs) bands (ev): -21.5027 -21.5027 -8.2168 -8.2168 -6.2994 -6.2994 -6.2222 -6.2222 -3.6748 -3.6748 3.9530 3.9530 4.4652 4.4652 4.6790 4.6790 8.3399 8.3399 9.6485 9.6485 10.4240 10.4240 10.6651 10.6651 k = 0.4375 0.1083 0.6124 ( 2274 PWs) bands (ev): -21.5027 -21.5027 -8.2167 -8.2167 -6.3030 -6.3030 -6.2175 -6.2175 -3.6758 -3.6758 3.9552 3.9552 4.4561 4.4561 4.6925 4.6925 8.2723 8.2723 9.7502 9.7502 10.4690 10.4690 10.6805 10.6805 k = 0.4297 0.1218 0.6124 ( 2268 PWs) bands (ev): -21.5027 -21.5027 -8.2166 -8.2166 -6.3063 -6.3063 -6.2132 -6.2132 -3.6767 -3.6767 3.9574 3.9574 4.4479 4.4479 4.7051 4.7051 8.2110 8.2110 9.8516 9.8516 10.5162 10.5162 10.7000 10.7000 k = 0.4219 0.1353 0.6124 ( 2266 PWs) bands (ev): -21.5028 -21.5028 -8.2165 -8.2165 -6.3092 -6.3092 -6.2093 -6.2093 -3.6777 -3.6777 3.9595 3.9595 4.4407 4.4407 4.7166 4.7166 8.1566 8.1566 9.9521 9.9521 10.5605 10.5605 10.7277 10.7277 k = 0.4141 0.1488 0.6124 ( 2272 PWs) bands (ev): -21.5028 -21.5028 -8.2164 -8.2164 -6.3117 -6.3117 -6.2059 -6.2059 -3.6785 -3.6785 3.9614 3.9614 4.4346 4.4346 4.7266 4.7266 8.1095 8.1095 10.0511 10.0511 10.5955 10.5955 10.7679 10.7679 k = 0.4062 0.1624 0.6124 ( 2276 PWs) bands (ev): -21.5028 -21.5028 -8.2164 -8.2164 -6.3137 -6.3137 -6.2031 -6.2031 -3.6792 -3.6792 3.9630 3.9630 4.4296 4.4296 4.7352 4.7352 8.0703 8.0703 10.1478 10.1478 10.6184 10.6184 10.8150 10.8150 k = 0.3984 0.1759 0.6124 ( 2276 PWs) bands (ev): -21.5029 -21.5029 -8.2163 -8.2163 -6.3153 -6.3153 -6.2008 -6.2008 -3.6798 -3.6798 3.9644 3.9644 4.4256 4.4256 4.7421 4.7421 8.0393 8.0393 10.2409 10.2409 10.6309 10.6309 10.8051 10.8051 k = 0.3906 0.1894 0.6124 ( 2280 PWs) bands (ev): -21.5029 -21.5029 -8.2163 -8.2163 -6.3165 -6.3165 -6.1992 -6.1992 -3.6803 -3.6803 3.9654 3.9654 4.4228 4.4228 4.7471 4.7471 8.0169 8.0169 10.3276 10.3276 10.6342 10.6342 10.7501 10.7501 k = 0.3828 0.2030 0.6124 ( 2282 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3172 -6.3172 -6.1982 -6.1982 -3.6805 -3.6805 3.9660 3.9660 4.4211 4.4211 4.7502 4.7502 8.0033 8.0033 10.4002 10.4002 10.6239 10.6239 10.7056 10.7056 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.3672 0.2120 0.5996 ( 2273 PWs) bands (ev): -21.5030 -21.5030 -8.2168 -8.2168 -6.3239 -6.3239 -6.1955 -6.1955 -3.6610 -3.6610 3.9189 3.9189 4.4116 4.4116 4.7180 4.7180 8.1103 8.1103 10.3597 10.3597 10.5495 10.5495 10.6393 10.6393 k = 0.3594 0.2075 0.5869 ( 2285 PWs) bands (ev): -21.5031 -21.5031 -8.2173 -8.2173 -6.3303 -6.3303 -6.1927 -6.1927 -3.6417 -3.6417 3.8707 3.8707 4.4046 4.4046 4.6885 4.6885 8.2258 8.2258 10.2838 10.2838 10.4862 10.4862 10.5866 10.5866 k = 0.3516 0.2030 0.5741 ( 2289 PWs) bands (ev): -21.5032 -21.5032 -8.2177 -8.2177 -6.3366 -6.3366 -6.1895 -6.1895 -3.6231 -3.6231 3.8227 3.8227 4.3984 4.3984 4.6632 4.6632 8.3451 8.3451 10.2068 10.2068 10.4206 10.4206 10.5333 10.5333 k = 0.3438 0.1985 0.5613 ( 2299 PWs) bands (ev): -21.5034 -21.5034 -8.2180 -8.2180 -6.3426 -6.3426 -6.1860 -6.1860 -3.6053 -3.6053 3.7760 3.7760 4.3924 4.3924 4.6426 4.6426 8.4680 8.4680 10.1291 10.1291 10.3532 10.3532 10.4795 10.4795 k = 0.3359 0.1940 0.5486 ( 2301 PWs) bands (ev): -21.5036 -21.5036 -8.2182 -8.2182 -6.3482 -6.3482 -6.1823 -6.1823 -3.5885 -3.5885 3.7311 3.7311 4.3856 4.3856 4.6274 4.6274 8.5943 8.5943 10.0512 10.0512 10.2844 10.2844 10.4255 10.4255 k = 0.3281 0.1894 0.5358 ( 2301 PWs) bands (ev): -21.5038 -21.5038 -8.2183 -8.2183 -6.3533 -6.3533 -6.1784 -6.1784 -3.5729 -3.5729 3.6888 3.6888 4.3779 4.3779 4.6176 4.6176 8.7237 8.7237 9.9734 9.9734 10.2146 10.2146 10.3712 10.3712 k = 0.3203 0.1849 0.5231 ( 2301 PWs) bands (ev): -21.5040 -21.5040 -8.2181 -8.2181 -6.3579 -6.3579 -6.1743 -6.1743 -3.5586 -3.5586 3.6497 3.6497 4.3693 4.3693 4.6132 4.6132 8.8557 8.8557 9.8962 9.8962 10.1440 10.1440 10.3170 10.3170 k = 0.3125 0.1804 0.5103 ( 2293 PWs) bands (ev): -21.5042 -21.5042 -8.2179 -8.2179 -6.3619 -6.3619 -6.1702 -6.1702 -3.5459 -3.5459 3.6140 3.6140 4.3602 4.3602 4.6137 4.6137 8.9897 8.9897 9.8199 9.8199 10.0730 10.0730 10.2631 10.2631 k = 0.3047 0.1759 0.4976 ( 2297 PWs) bands (ev): -21.5045 -21.5045 -8.2174 -8.2174 -6.3652 -6.3652 -6.1659 -6.1659 -3.5348 -3.5348 3.5823 3.5823 4.3511 4.3511 4.6187 4.6187 9.1244 9.1244 9.7452 9.7452 10.0018 10.0018 10.2100 10.2100 k = 0.2969 0.1714 0.4848 ( 2285 PWs) bands (ev): -21.5048 -21.5048 -8.2167 -8.2167 -6.3677 -6.3677 -6.1616 -6.1616 -3.5255 -3.5255 3.5549 3.5549 4.3426 4.3426 4.6275 4.6275 9.2574 9.2574 9.6737 9.6737 9.9306 9.9306 10.1586 10.1586 k = 0.2891 0.1669 0.4720 ( 2285 PWs) bands (ev): -21.5051 -21.5051 -8.2159 -8.2159 -6.3695 -6.3695 -6.1573 -6.1573 -3.5181 -3.5181 3.5319 3.5319 4.3355 4.3355 4.6396 4.6396 9.3808 9.3808 9.6113 9.6113 9.8597 9.8597 10.1105 10.1105 k = 0.2812 0.1624 0.4593 ( 2285 PWs) bands (ev): -21.5054 -21.5054 -8.2148 -8.2148 -6.3706 -6.3706 -6.1530 -6.1530 -3.5128 -3.5128 3.5137 3.5137 4.3300 4.3300 4.6544 4.6544 9.4514 9.4514 9.5972 9.5972 9.7893 9.7893 10.0692 10.0692 k = 0.2734 0.1579 0.4465 ( 2277 PWs) bands (ev): -21.5058 -21.5058 -8.2134 -8.2134 -6.3708 -6.3708 -6.1487 -6.1487 -3.5095 -3.5095 3.5004 3.5004 4.3267 4.3267 4.6717 4.6717 9.4187 9.4187 9.6719 9.6719 9.7195 9.7195 10.0437 10.0437 k = 0.2656 0.1534 0.4338 ( 2277 PWs) bands (ev): -21.5062 -21.5062 -8.2119 -8.2119 -6.3701 -6.3701 -6.1444 -6.1444 -3.5085 -3.5085 3.4921 3.4921 4.3259 4.3259 4.6912 4.6912 9.3573 9.3573 9.6505 9.6505 9.7387 9.7387 10.0551 10.0551 k = 0.2578 0.1488 0.4210 ( 2277 PWs) bands (ev): -21.5066 -21.5066 -8.2101 -8.2101 -6.3686 -6.3686 -6.1403 -6.1403 -3.5096 -3.5096 3.4890 3.4890 4.3277 4.3277 4.7127 4.7127 9.2922 9.2922 9.5824 9.5824 9.7539 9.7539 10.1199 10.1199 k = 0.2500 0.1443 0.4082 ( 2281 PWs) bands (ev): -21.5071 -21.5071 -8.2081 -8.2081 -6.3663 -6.3663 -6.1362 -6.1362 -3.5130 -3.5130 3.4910 3.4910 4.3323 4.3323 4.7359 4.7359 9.2272 9.2272 9.5155 9.5155 9.7313 9.7313 10.2165 10.2165 k = 0.2422 0.1398 0.3955 ( 2277 PWs) bands (ev): -21.5075 -21.5075 -8.2058 -8.2058 -6.3630 -6.3630 -6.1322 -6.1322 -3.5186 -3.5186 3.4983 3.4983 4.3399 4.3399 4.7608 4.7608 9.1635 9.1635 9.4497 9.4497 9.6927 9.6927 10.3154 10.3154 k = 0.2344 0.1353 0.3827 ( 2281 PWs) bands (ev): -21.5080 -21.5080 -8.2033 -8.2033 -6.3590 -6.3590 -6.1283 -6.1283 -3.5264 -3.5264 3.5109 3.5109 4.3506 4.3506 4.7872 4.7872 9.1014 9.1014 9.3852 9.3852 9.6477 9.6477 10.3931 10.3931 k = 0.2266 0.1308 0.3700 ( 2275 PWs) bands (ev): -21.5085 -21.5085 -8.2006 -8.2006 -6.3540 -6.3540 -6.1245 -6.1245 -3.5365 -3.5365 3.5286 3.5286 4.3645 4.3645 4.8151 4.8151 9.0414 9.0414 9.3221 9.3221 9.6000 9.6000 10.4242 10.4242 k = 0.2188 0.1263 0.3572 ( 2279 PWs) bands (ev): -21.5090 -21.5090 -8.1977 -8.1977 -6.3482 -6.3482 -6.1208 -6.1208 -3.5486 -3.5486 3.5515 3.5515 4.3815 4.3815 4.8442 4.8442 8.9835 8.9835 9.2606 9.2606 9.5512 9.5512 10.3933 10.3933 k = 0.2109 0.1218 0.3445 ( 2279 PWs) bands (ev): -21.5096 -21.5096 -8.1946 -8.1946 -6.3416 -6.3416 -6.1173 -6.1173 -3.5628 -3.5628 3.5794 3.5794 4.4018 4.4018 4.8747 4.8747 8.9279 8.9279 9.2006 9.2006 9.5023 9.5023 10.3152 10.3152 k = 0.2031 0.1173 0.3317 ( 2269 PWs) bands (ev): -21.5101 -21.5101 -8.1912 -8.1912 -6.3342 -6.3342 -6.1140 -6.1140 -3.5790 -3.5790 3.6122 3.6122 4.4253 4.4253 4.9062 4.9062 8.8747 8.8747 9.1423 9.1423 9.4534 9.4534 10.2136 10.2136 k = 0.1953 0.1128 0.3189 ( 2269 PWs) bands (ev): -21.5107 -21.5107 -8.1878 -8.1878 -6.3259 -6.3259 -6.1108 -6.1108 -3.5970 -3.5970 3.6497 3.6497 4.4521 4.4521 4.9389 4.9389 8.8240 8.8240 9.0858 9.0858 9.4050 9.4050 10.1024 10.1024 k = 0.1875 0.1083 0.3062 ( 2277 PWs) bands (ev): -21.5112 -21.5112 -8.1841 -8.1841 -6.3170 -6.3170 -6.1077 -6.1077 -3.6168 -3.6168 3.6917 3.6917 4.4821 4.4821 4.9725 4.9725 8.7760 8.7760 9.0311 9.0311 9.3571 9.3571 9.9882 9.9882 k = 0.1797 0.1037 0.2934 ( 2269 PWs) bands (ev): -21.5118 -21.5118 -8.1804 -8.1804 -6.3073 -6.3073 -6.1048 -6.1048 -3.6381 -3.6381 3.7380 3.7380 4.5154 4.5154 5.0070 5.0070 8.7305 8.7305 8.9782 8.9782 9.3097 9.3097 9.8745 9.8745 k = 0.1719 0.0992 0.2807 ( 2263 PWs) bands (ev): -21.5124 -21.5124 -8.1765 -8.1765 -6.2969 -6.2969 -6.1020 -6.1020 -3.6608 -3.6608 3.7883 3.7883 4.5519 4.5519 5.0423 5.0423 8.6878 8.6878 8.9273 8.9273 9.2628 9.2628 9.7631 9.7631 k = 0.1641 0.0947 0.2679 ( 2263 PWs) bands (ev): -21.5130 -21.5130 -8.1725 -8.1725 -6.2859 -6.2859 -6.0994 -6.0994 -3.6847 -3.6847 3.8422 3.8422 4.5915 4.5915 5.0782 5.0782 8.6479 8.6479 8.8783 8.8783 9.2162 9.2162 9.6552 9.6552 k = 0.1562 0.0902 0.2552 ( 2263 PWs) bands (ev): -21.5136 -21.5136 -8.1685 -8.1685 -6.2743 -6.2743 -6.0970 -6.0970 -3.7097 -3.7097 3.8994 3.8994 4.6342 4.6342 5.1147 5.1147 8.6107 8.6107 8.8314 8.8314 9.1697 9.1697 9.5519 9.5519 k = 0.1484 0.0857 0.2424 ( 2267 PWs) bands (ev): -21.5141 -21.5141 -8.1645 -8.1645 -6.2622 -6.2622 -6.0947 -6.0947 -3.7356 -3.7356 3.9594 3.9594 4.6801 4.6801 5.1517 5.1517 8.5764 8.5764 8.7865 8.7865 9.1228 9.1228 9.4539 9.4539 k = 0.1406 0.0812 0.2296 ( 2259 PWs) bands (ev): -21.5147 -21.5147 -8.1605 -8.1605 -6.2497 -6.2497 -6.0926 -6.0926 -3.7622 -3.7622 4.0218 4.0218 4.7289 4.7289 5.1891 5.1891 8.5449 8.5449 8.7438 8.7438 9.0749 9.0749 9.3623 9.3623 k = 0.1328 0.0767 0.2169 ( 2259 PWs) bands (ev): -21.5153 -21.5153 -8.1564 -8.1564 -6.2368 -6.2368 -6.0906 -6.0906 -3.7892 -3.7892 4.0860 4.0860 4.7808 4.7808 5.2267 5.2267 8.5162 8.5162 8.7032 8.7032 9.0254 9.0254 9.2779 9.2779 k = 0.1250 0.0722 0.2041 ( 2255 PWs) bands (ev): -21.5158 -21.5158 -8.1525 -8.1525 -6.2237 -6.2237 -6.0888 -6.0888 -3.8164 -3.8164 4.1515 4.1515 4.8355 4.8355 5.2644 5.2644 8.4903 8.4903 8.6648 8.6648 8.9734 8.9734 9.2016 9.2016 k = 0.1172 0.0677 0.1914 ( 2257 PWs) bands (ev): -21.5164 -21.5164 -8.1486 -8.1486 -6.2103 -6.2103 -6.0871 -6.0871 -3.8436 -3.8436 4.2175 4.2175 4.8931 4.8931 5.3022 5.3022 8.4671 8.4671 8.6286 8.6286 8.9186 8.9186 9.1338 9.1338 k = 0.1094 0.0631 0.1786 ( 2269 PWs) bands (ev): -21.5169 -21.5169 -8.1449 -8.1449 -6.1970 -6.1970 -6.0856 -6.0856 -3.8706 -3.8706 4.2834 4.2834 4.9533 4.9533 5.3397 5.3397 8.4465 8.4465 8.5946 8.5946 8.8615 8.8615 9.0737 9.0737 k = 0.1016 0.0586 0.1659 ( 2265 PWs) bands (ev): -21.5174 -21.5174 -8.1412 -8.1412 -6.1836 -6.1836 -6.0842 -6.0842 -3.8972 -3.8972 4.3484 4.3484 5.0160 5.0160 5.3770 5.3770 8.4284 8.4284 8.5628 8.5628 8.8033 8.8033 9.0198 9.0198 k = 0.0938 0.0541 0.1531 ( 2265 PWs) bands (ev): -21.5178 -21.5178 -8.1377 -8.1377 -6.1705 -6.1705 -6.0829 -6.0829 -3.9230 -3.9230 4.4118 4.4118 5.0810 5.0810 5.4138 5.4138 8.4127 8.4127 8.5334 8.5334 8.7455 8.7455 8.9699 8.9699 k = 0.0859 0.0496 0.1403 ( 2271 PWs) bands (ev): -21.5183 -21.5183 -8.1345 -8.1345 -6.1577 -6.1577 -6.0817 -6.0817 -3.9480 -3.9480 4.4728 4.4728 5.1477 5.1477 5.4499 5.4499 8.3993 8.3993 8.5062 8.5062 8.6897 8.6897 8.9216 8.9216 k = 0.0781 0.0451 0.1276 ( 2265 PWs) bands (ev): -21.5187 -21.5187 -8.1314 -8.1314 -6.1453 -6.1453 -6.0807 -6.0807 -3.9717 -3.9717 4.5307 4.5307 5.2158 5.2158 5.4850 5.4850 8.3878 8.3878 8.4812 8.4812 8.6371 8.6371 8.8725 8.8725 k = 0.0703 0.0406 0.1148 ( 2265 PWs) bands (ev): -21.5191 -21.5191 -8.1285 -8.1285 -6.1335 -6.1335 -6.0797 -6.0797 -3.9941 -3.9941 4.5847 4.5847 5.2844 5.2844 5.5189 5.5189 8.3781 8.3781 8.4585 8.4585 8.5886 8.5886 8.8201 8.8201 k = 0.0625 0.0361 0.1021 ( 2259 PWs) bands (ev): -21.5194 -21.5194 -8.1259 -8.1259 -6.1224 -6.1224 -6.0789 -6.0789 -4.0148 -4.0148 4.6344 4.6344 5.3526 5.3526 5.5512 5.5512 8.3699 8.3699 8.4380 8.4380 8.5448 8.5448 8.7626 8.7626 k = 0.0547 0.0316 0.0893 ( 2261 PWs) bands (ev): -21.5197 -21.5197 -8.1236 -8.1236 -6.1123 -6.1123 -6.0782 -6.0782 -4.0338 -4.0338 4.6791 4.6791 5.4192 5.4192 5.5815 5.5815 8.3629 8.3629 8.4194 8.4194 8.5063 8.5063 8.6993 8.6993 k = 0.0469 0.0271 0.0765 ( 2259 PWs) bands (ev): -21.5200 -21.5200 -8.1215 -8.1215 -6.1031 -6.1031 -6.0776 -6.0776 -4.0506 -4.0506 4.7185 4.7185 5.4826 5.4826 5.6093 5.6093 8.3570 8.3570 8.4025 8.4025 8.4738 8.4738 8.6321 8.6321 k = 0.0391 0.0226 0.0638 ( 2253 PWs) bands (ev): -21.5203 -21.5203 -8.1197 -8.1197 -6.0951 -6.0951 -6.0771 -6.0771 -4.0652 -4.0652 4.7523 4.7523 5.5412 5.5412 5.6341 5.6341 8.3518 8.3518 8.3869 8.3869 8.4476 8.4476 8.5648 8.5648 k = 0.0312 0.0180 0.0510 ( 2249 PWs) bands (ev): -21.5204 -21.5204 -8.1183 -8.1183 -6.0884 -6.0884 -6.0767 -6.0767 -4.0774 -4.0774 4.7802 4.7802 5.5930 5.5930 5.6553 5.6553 8.3473 8.3473 8.3725 8.3725 8.4279 8.4279 8.5024 8.5024 k = 0.0234 0.0135 0.0383 ( 2249 PWs) bands (ev): -21.5206 -21.5206 -8.1171 -8.1171 -6.0830 -6.0830 -6.0764 -6.0764 -4.0871 -4.0871 4.8021 4.8021 5.6361 5.6361 5.6725 5.6725 8.3435 8.3435 8.3595 8.3595 8.4134 8.4134 8.4500 8.4500 k = 0.0156 0.0090 0.0255 ( 2249 PWs) bands (ev): -21.5207 -21.5207 -8.1163 -8.1163 -6.0791 -6.0791 -6.0762 -6.0762 -4.0941 -4.0941 4.8178 4.8178 5.6686 5.6686 5.6852 5.6852 8.3406 8.3406 8.3487 8.3487 8.3980 8.3980 8.4166 8.4166 k = 0.0078 0.0045 0.0128 ( 2245 PWs) bands (ev): -21.5208 -21.5208 -8.1158 -8.1158 -6.0768 -6.0768 -6.0760 -6.0760 -4.0983 -4.0983 4.8272 4.8272 5.6888 5.6888 5.6930 5.6930 8.3388 8.3388 8.3411 8.3411 8.3787 8.3787 8.4067 8.4067 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -21.5208 -21.5208 -8.1156 -8.1156 -6.0760 -6.0760 -6.0760 -6.0760 -4.0997 -4.0997 4.8304 4.8304 5.6956 5.6956 5.6956 5.6956 8.3381 8.3381 8.3381 8.3381 8.3713 8.3713 8.4046 8.4046 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -21.5208 -21.5208 -8.1156 -8.1156 -6.0760 -6.0760 -6.0760 -6.0760 -4.0997 -4.0997 4.8304 4.8304 5.6956 5.6956 5.6956 5.6956 8.3381 8.3381 8.3381 8.3381 8.3713 8.3713 8.4046 8.4046 k = 0.0128 0.0074 0.0052 ( 2241 PWs) bands (ev): -21.5208 -21.5208 -8.1158 -8.1158 -6.0768 -6.0768 -6.0760 -6.0760 -4.0983 -4.0983 4.8272 4.8272 5.6893 5.6893 5.6923 5.6923 8.3393 8.3393 8.3405 8.3405 8.3788 8.3788 8.4067 8.4067 k = 0.0256 0.0148 0.0105 ( 2241 PWs) bands (ev): -21.5207 -21.5207 -8.1163 -8.1163 -6.0793 -6.0793 -6.0761 -6.0761 -4.0940 -4.0940 4.8177 4.8177 5.6707 5.6707 5.6826 5.6826 8.3420 8.3420 8.3477 8.3477 8.3986 8.3986 8.4164 8.4164 k = 0.0385 0.0222 0.0157 ( 2247 PWs) bands (ev): -21.5206 -21.5206 -8.1171 -8.1171 -6.0833 -6.0833 -6.0762 -6.0762 -4.0870 -4.0870 4.8019 4.8019 5.6405 5.6405 5.6667 5.6667 8.3449 8.3449 8.3595 8.3595 8.4139 8.4139 8.4508 8.4508 k = 0.0513 0.0296 0.0209 ( 2247 PWs) bands (ev): -21.5204 -21.5204 -8.1183 -8.1183 -6.0889 -6.0889 -6.0764 -6.0764 -4.0772 -4.0772 4.7801 4.7801 5.6002 5.6002 5.6449 5.6449 8.3479 8.3479 8.3757 8.3757 8.4272 8.4272 8.5064 8.5064 k = 0.0641 0.0370 0.0262 ( 2247 PWs) bands (ev): -21.5202 -21.5202 -8.1198 -8.1198 -6.0959 -6.0959 -6.0766 -6.0766 -4.0647 -4.0647 4.7525 4.7525 5.5513 5.5513 5.6177 5.6177 8.3508 8.3508 8.3962 8.3962 8.4438 8.4438 8.5764 8.5764 k = 0.0769 0.0444 0.0314 ( 2247 PWs) bands (ev): -21.5200 -21.5200 -8.1216 -8.1216 -6.1043 -6.1043 -6.0768 -6.0768 -4.0498 -4.0498 4.7192 4.7192 5.4954 5.4954 5.5858 5.5858 8.3538 8.3538 8.4206 8.4206 8.4644 8.4644 8.6586 8.6586 k = 0.0897 0.0518 0.0366 ( 2256 PWs) bands (ev): -21.5197 -21.5197 -8.1237 -8.1237 -6.1139 -6.1139 -6.0771 -6.0771 -4.0326 -4.0326 4.6805 4.6805 5.4341 5.4341 5.5497 5.5497 8.3571 8.3571 8.4488 8.4488 8.4890 8.4890 8.7511 8.7511 k = 0.1026 0.0592 0.0419 ( 2265 PWs) bands (ev): -21.5194 -21.5194 -8.1261 -8.1261 -6.1247 -6.1247 -6.0774 -6.0774 -4.0131 -4.0131 4.6369 4.6369 5.3690 5.3690 5.5099 5.5099 8.3611 8.3611 8.4806 8.4806 8.5175 8.5175 8.8522 8.8522 k = 0.1154 0.0666 0.0471 ( 2259 PWs) bands (ev): -21.5191 -21.5191 -8.1287 -8.1287 -6.1364 -6.1364 -6.0778 -6.0778 -3.9916 -3.9916 4.5885 4.5885 5.3016 5.3016 5.4673 5.4673 8.3660 8.3660 8.5158 8.5158 8.5497 8.5497 8.9602 8.9602 k = 0.1282 0.0740 0.0523 ( 2262 PWs) bands (ev): -21.5187 -21.5187 -8.1317 -8.1317 -6.1490 -6.1490 -6.0782 -6.0782 -3.9683 -3.9683 4.5358 4.5358 5.2329 5.2329 5.4222 5.4222 8.3721 8.3721 8.5544 8.5544 8.5856 8.5856 9.0740 9.0740 k = 0.1410 0.0814 0.0576 ( 2253 PWs) bands (ev): -21.5183 -21.5183 -8.1348 -8.1348 -6.1623 -6.1623 -6.0786 -6.0786 -3.9434 -3.9434 4.4792 4.4792 5.1639 5.1639 5.3754 5.3754 8.3799 8.3799 8.5963 8.5963 8.6249 8.6249 9.1920 9.1920 k = 0.1538 0.0888 0.0628 ( 2262 PWs) bands (ev): -21.5178 -21.5178 -8.1382 -8.1382 -6.1761 -6.1761 -6.0790 -6.0790 -3.9170 -3.9170 4.4191 4.4191 5.0956 5.0956 5.3272 5.3272 8.3895 8.3895 8.6414 8.6414 8.6677 8.6677 9.3131 9.3131 k = 0.1667 0.0962 0.0680 ( 2262 PWs) bands (ev): -21.5174 -21.5174 -8.1418 -8.1418 -6.1905 -6.1905 -6.0795 -6.0795 -3.8894 -3.8894 4.3559 4.3559 5.0285 5.0285 5.2782 5.2782 8.4012 8.4012 8.6896 8.6896 8.7139 8.7139 9.4362 9.4362 k = 0.1795 0.1036 0.0733 ( 2262 PWs) bands (ev): -21.5169 -21.5169 -8.1456 -8.1456 -6.2051 -6.2051 -6.0800 -6.0800 -3.8607 -3.8607 4.2903 4.2903 4.9632 4.9632 5.2288 5.2288 8.4153 8.4153 8.7410 8.7410 8.7633 8.7633 9.5603 9.5603 k = 0.1923 0.1110 0.0785 ( 2253 PWs) bands (ev): -21.5164 -21.5164 -8.1496 -8.1496 -6.2199 -6.2199 -6.0806 -6.0806 -3.8312 -3.8312 4.2226 4.2226 4.8999 4.8999 5.1794 5.1794 8.4319 8.4319 8.7954 8.7954 8.8160 8.8160 9.6846 9.6846 k = 0.2051 0.1184 0.0837 ( 2253 PWs) bands (ev): -21.5158 -21.5158 -8.1536 -8.1536 -6.2349 -6.2349 -6.0811 -6.0811 -3.8010 -3.8010 4.1536 4.1536 4.8389 4.8389 5.1302 5.1302 8.4513 8.4513 8.8529 8.8529 8.8718 8.8718 9.8085 9.8085 k = 0.2179 0.1258 0.0890 ( 2256 PWs) bands (ev): -21.5153 -21.5153 -8.1578 -8.1578 -6.2497 -6.2497 -6.0816 -6.0816 -3.7704 -3.7704 4.0837 4.0837 4.7803 4.7803 5.0816 5.0816 8.4737 8.4737 8.9133 8.9133 8.9306 8.9306 9.9312 9.9312 k = 0.2308 0.1332 0.0942 ( 2262 PWs) bands (ev): -21.5147 -21.5147 -8.1621 -8.1621 -6.2645 -6.2645 -6.0822 -6.0822 -3.7395 -3.7395 4.0134 4.0134 4.7243 4.7243 5.0339 5.0339 8.4992 8.4992 8.9766 8.9766 8.9925 8.9925 10.0523 10.0523 k = 0.2436 0.1406 0.0994 ( 2256 PWs) bands (ev): -21.5142 -21.5142 -8.1664 -8.1664 -6.2791 -6.2791 -6.0828 -6.0828 -3.7086 -3.7086 3.9434 3.9434 4.6708 4.6708 4.9873 4.9873 8.5279 8.5279 9.0427 9.0427 9.0572 9.0572 10.1708 10.1708 k = 0.2564 0.1480 0.1047 ( 2259 PWs) bands (ev): -21.5136 -21.5136 -8.1708 -8.1708 -6.2933 -6.2933 -6.0833 -6.0833 -3.6778 -3.6778 3.8741 3.8741 4.6198 4.6198 4.9420 4.9420 8.5600 8.5600 9.1114 9.1114 9.1246 9.1246 10.2857 10.2857 k = 0.2692 0.1554 0.1099 ( 2259 PWs) bands (ev): -21.5131 -21.5131 -8.1751 -8.1751 -6.3072 -6.3072 -6.0839 -6.0839 -3.6473 -3.6473 3.8060 3.8060 4.5715 4.5715 4.8982 4.8982 8.5955 8.5955 9.1827 9.1827 9.1947 9.1947 10.3953 10.3953 k = 0.2821 0.1628 0.1151 ( 2265 PWs) bands (ev): -21.5125 -21.5125 -8.1795 -8.1795 -6.3206 -6.3206 -6.0844 -6.0844 -3.6172 -3.6172 3.7394 3.7394 4.5257 4.5257 4.8561 4.8561 8.6345 8.6345 9.2564 9.2564 9.2672 9.2672 10.4974 10.4974 k = 0.2949 0.1702 0.1204 ( 2259 PWs) bands (ev): -21.5120 -21.5120 -8.1837 -8.1837 -6.3335 -6.3335 -6.0850 -6.0850 -3.5878 -3.5878 3.6748 3.6748 4.4824 4.4824 4.8157 4.8157 8.6770 8.6770 9.3322 9.3322 9.3420 9.3420 10.5892 10.5892 k = 0.3077 0.1776 0.1256 ( 2253 PWs) bands (ev): -21.5115 -21.5115 -8.1879 -8.1879 -6.3459 -6.3459 -6.0855 -6.0855 -3.5592 -3.5592 3.6126 3.6126 4.4417 4.4417 4.7773 4.7773 8.7231 8.7231 9.4099 9.4099 9.4187 9.4187 10.6674 10.6674 k = 0.3205 0.1850 0.1308 ( 2253 PWs) bands (ev): -21.5110 -21.5110 -8.1920 -8.1920 -6.3576 -6.3576 -6.0860 -6.0860 -3.5316 -3.5316 3.5530 3.5530 4.4035 4.4035 4.7409 4.7409 8.7727 8.7727 9.4894 9.4894 9.4973 9.4973 10.7287 10.7287 k = 0.3333 0.1925 0.1361 ( 2247 PWs) bands (ev): -21.5105 -21.5105 -8.1959 -8.1959 -6.3687 -6.3687 -6.0865 -6.0865 -3.5052 -3.5052 3.4963 3.4963 4.3680 4.3680 4.7067 4.7067 8.8259 8.8259 9.5701 9.5701 9.5772 9.5772 10.7704 10.7704 k = 0.3462 0.1999 0.1413 ( 2253 PWs) bands (ev): -21.5100 -21.5100 -8.1997 -8.1997 -6.3791 -6.3791 -6.0870 -6.0870 -3.4800 -3.4800 3.4428 3.4428 4.3349 4.3349 4.6747 4.6747 8.8824 8.8824 9.6517 9.6517 9.6580 9.6580 10.7911 10.7911 k = 0.3590 0.2073 0.1466 ( 2259 PWs) bands (ev): -21.5096 -21.5096 -8.2032 -8.2032 -6.3887 -6.3887 -6.0874 -6.0874 -3.4562 -3.4562 3.3928 3.3928 4.3045 4.3045 4.6450 4.6450 8.9422 8.9422 9.7338 9.7338 9.7394 9.7394 10.7908 10.7908 k = 0.3718 0.2147 0.1518 ( 2271 PWs) bands (ev): -21.5091 -21.5091 -8.2066 -8.2066 -6.3976 -6.3976 -6.0878 -6.0878 -3.4340 -3.4340 3.3464 3.3464 4.2766 4.2766 4.6176 4.6176 9.0051 9.0051 9.8155 9.8155 9.8205 9.8205 10.7710 10.7710 k = 0.3846 0.2221 0.1570 ( 2265 PWs) bands (ev): -21.5088 -21.5088 -8.2097 -8.2097 -6.4057 -6.4057 -6.0882 -6.0882 -3.4135 -3.4135 3.3039 3.3039 4.2514 4.2514 4.5927 4.5927 9.0708 9.0708 9.8964 9.8964 9.9005 9.9005 10.7343 10.7343 k = 0.3974 0.2295 0.1623 ( 2277 PWs) bands (ev): -21.5084 -21.5084 -8.2125 -8.2125 -6.4131 -6.4131 -6.0886 -6.0886 -3.3948 -3.3948 3.2653 3.2653 4.2288 4.2288 4.5703 4.5703 9.1390 9.1390 9.9753 9.9753 9.9785 9.9785 10.6841 10.6841 k = 0.4103 0.2369 0.1675 ( 2277 PWs) bands (ev): -21.5081 -21.5081 -8.2151 -8.2151 -6.4195 -6.4195 -6.0889 -6.0889 -3.3780 -3.3780 3.2310 3.2310 4.2088 4.2088 4.5505 4.5505 9.2091 9.2091 10.0511 10.0511 10.0529 10.0529 10.6241 10.6241 k = 0.4231 0.2443 0.1727 ( 2283 PWs) bands (ev): -21.5078 -21.5078 -8.2173 -8.2173 -6.4252 -6.4252 -6.0892 -6.0892 -3.3633 -3.3633 3.2009 3.2009 4.1914 4.1914 4.5332 4.5332 9.2803 9.2803 10.1219 10.1219 10.1226 10.1226 10.5582 10.5582 k = 0.4359 0.2517 0.1780 ( 2286 PWs) bands (ev): -21.5076 -21.5076 -8.2193 -8.2193 -6.4300 -6.4300 -6.0894 -6.0894 -3.3506 -3.3506 3.1753 3.1753 4.1767 4.1767 4.5185 4.5185 9.3515 9.3515 10.1820 10.1820 10.1880 10.1880 10.4916 10.4916 k = 0.4487 0.2591 0.1832 ( 2280 PWs) bands (ev): -21.5074 -21.5074 -8.2209 -8.2209 -6.4340 -6.4340 -6.0896 -6.0896 -3.3402 -3.3402 3.1542 3.1542 4.1646 4.1646 4.5064 4.5064 9.4208 9.4208 10.2268 10.2268 10.2456 10.2456 10.4324 10.4324 k = 0.4615 0.2665 0.1884 ( 2286 PWs) bands (ev): -21.5072 -21.5072 -8.2221 -8.2221 -6.4370 -6.4370 -6.0898 -6.0898 -3.3320 -3.3320 3.1377 3.1377 4.1552 4.1552 4.4970 4.4970 9.4853 9.4853 10.2424 10.2424 10.2933 10.2933 10.3969 10.3969 k = 0.4744 0.2739 0.1937 ( 2277 PWs) bands (ev): -21.5071 -21.5071 -8.2230 -8.2230 -6.4392 -6.4392 -6.0899 -6.0899 -3.3261 -3.3261 3.1258 3.1258 4.1485 4.1485 4.4903 4.4903 9.5403 9.5403 10.2230 10.2230 10.3293 10.3293 10.3945 10.3945 k = 0.4872 0.2813 0.1989 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2236 -8.2236 -6.4406 -6.4406 -6.0899 -6.0899 -3.3226 -3.3226 3.1187 3.1187 4.1445 4.1445 4.4863 4.4863 9.5786 9.5786 10.1956 10.1956 10.3516 10.3516 10.4039 10.4039 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2238 -8.2238 -6.4410 -6.4410 -6.0900 -6.0900 -3.3214 -3.3214 3.1163 3.1163 4.1431 4.1431 4.4849 4.4849 9.5927 9.5927 10.1840 10.1840 10.3592 10.3592 10.4085 10.4085 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2238 -8.2238 -6.4410 -6.4410 -6.0900 -6.0900 -3.3214 -3.3214 3.1163 3.1163 4.1431 4.1431 4.4849 4.4849 9.5927 9.5927 10.1840 10.1840 10.3592 10.3592 10.4085 10.4085 k = 0.5045 0.2758 0.2114 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4408 -6.4408 -6.0902 -6.0902 -3.3222 -3.3222 3.1181 3.1181 4.1438 4.1438 4.4854 4.4854 9.5880 9.5880 10.1817 10.1817 10.3616 10.3616 10.4102 10.4102 k = 0.5089 0.2629 0.2187 ( 2282 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4401 -6.4401 -6.0910 -6.0910 -3.3247 -3.3247 3.1234 3.1234 4.1457 4.1457 4.4869 4.4869 9.5746 9.5746 10.1738 10.1738 10.3664 10.3664 10.4182 10.4182 k = 0.5134 0.2500 0.2260 ( 2287 PWs) bands (ev): -21.5069 -21.5069 -8.2236 -8.2236 -6.4390 -6.4390 -6.0923 -6.0923 -3.3287 -3.3287 3.1323 3.1323 4.1489 4.1489 4.4893 4.4893 9.5535 9.5535 10.1589 10.1589 10.3683 10.3683 10.4389 10.4389 k = 0.5179 0.2371 0.2333 ( 2285 PWs) bands (ev): -21.5069 -21.5069 -8.2234 -8.2234 -6.4374 -6.4374 -6.0940 -6.0940 -3.3344 -3.3344 3.1445 3.1445 4.1533 4.1533 4.4927 4.4927 9.5262 9.5262 10.1363 10.1363 10.3658 10.3658 10.4737 10.4737 k = 0.5223 0.2242 0.2406 ( 2285 PWs) bands (ev): -21.5068 -21.5068 -8.2232 -8.2232 -6.4354 -6.4354 -6.0963 -6.0963 -3.3416 -3.3416 3.1601 3.1601 4.1589 4.1589 4.4970 4.4970 9.4939 9.4939 10.1070 10.1070 10.3610 10.3610 10.5196 10.5196 k = 0.5268 0.2114 0.2479 ( 2288 PWs) bands (ev): -21.5067 -21.5067 -8.2230 -8.2230 -6.4330 -6.4330 -6.0990 -6.0990 -3.3502 -3.3502 3.1790 3.1790 4.1657 4.1657 4.5021 4.5021 9.4574 9.4574 10.0730 10.0730 10.3551 10.3551 10.5735 10.5735 k = 0.5312 0.1985 0.2552 ( 2278 PWs) bands (ev): -21.5065 -21.5065 -8.2227 -8.2227 -6.4301 -6.4301 -6.1021 -6.1021 -3.3602 -3.3602 3.2009 3.2009 4.1736 4.1736 4.5080 4.5080 9.4171 9.4171 10.0365 10.0365 10.3492 10.3492 10.6329 10.6329 k = 0.5357 0.1856 0.2624 ( 2280 PWs) bands (ev): -21.5064 -21.5064 -8.2224 -8.2224 -6.4268 -6.4268 -6.1057 -6.1057 -3.3715 -3.3715 3.2258 3.2258 4.1826 4.1826 4.5147 4.5147 9.3730 9.3730 9.9999 9.9999 10.3435 10.3435 10.6955 10.6955 k = 0.5402 0.1727 0.2697 ( 2281 PWs) bands (ev): -21.5062 -21.5062 -8.2221 -8.2221 -6.4231 -6.4231 -6.1096 -6.1096 -3.3840 -3.3840 3.2535 3.2535 4.1926 4.1926 4.5220 4.5220 9.3248 9.3248 9.9655 9.9655 10.3386 10.3386 10.7592 10.7592 k = 0.5446 0.1598 0.2770 ( 2281 PWs) bands (ev): -21.5060 -21.5060 -8.2218 -8.2218 -6.4190 -6.4190 -6.1140 -6.1140 -3.3975 -3.3975 3.2838 3.2838 4.2035 4.2035 4.5299 4.5299 9.2722 9.2722 9.9353 9.9353 10.3348 10.3348 10.8217 10.8217 k = 0.5491 0.1469 0.2843 ( 2283 PWs) bands (ev): -21.5059 -21.5059 -8.2215 -8.2215 -6.4146 -6.4146 -6.1186 -6.1186 -3.4120 -3.4120 3.3165 3.3165 4.2154 4.2154 4.5384 4.5384 9.2151 9.2151 9.9108 9.9108 10.3322 10.3322 10.8805 10.8805 k = 0.5536 0.1340 0.2916 ( 2281 PWs) bands (ev): -21.5057 -21.5057 -8.2211 -8.2211 -6.4098 -6.4098 -6.1235 -6.1235 -3.4273 -3.4273 3.3513 3.3513 4.2280 4.2280 4.5473 4.5473 9.1536 9.1536 9.8932 9.8932 10.3313 10.3313 10.9324 10.9324 k = 0.5580 0.1211 0.2989 ( 2280 PWs) bands (ev): -21.5055 -21.5055 -8.2208 -8.2208 -6.4046 -6.4046 -6.1287 -6.1287 -3.4434 -3.4434 3.3880 3.3880 4.2412 4.2412 4.5565 4.5565 9.0878 9.0878 9.8830 9.8830 10.3321 10.3321 10.9738 10.9738 k = 0.5625 0.1083 0.3062 ( 2281 PWs) bands (ev): -21.5052 -21.5052 -8.2204 -8.2204 -6.3991 -6.3991 -6.1341 -6.1341 -3.4600 -3.4600 3.4263 3.4263 4.2551 4.2551 4.5662 4.5662 9.0185 9.0185 9.8805 9.8805 10.3350 10.3350 11.0008 11.0008 k = 0.5670 0.0954 0.3135 ( 2284 PWs) bands (ev): -21.5050 -21.5050 -8.2201 -8.2201 -6.3934 -6.3934 -6.1396 -6.1396 -3.4770 -3.4770 3.4660 3.4660 4.2694 4.2694 4.5761 4.5761 8.9462 8.9462 9.8857 9.8857 10.3401 10.3401 11.0107 11.0107 k = 0.5714 0.0825 0.3208 ( 2282 PWs) bands (ev): -21.5048 -21.5048 -8.2197 -8.2197 -6.3874 -6.3874 -6.1453 -6.1453 -3.4943 -3.4943 3.5068 3.5068 4.2840 4.2840 4.5862 4.5862 8.8717 8.8717 9.8982 9.8982 10.3476 10.3476 11.0027 11.0027 k = 0.5759 0.0696 0.3281 ( 2282 PWs) bands (ev): -21.5046 -21.5046 -8.2194 -8.2194 -6.3812 -6.3812 -6.1509 -6.1509 -3.5117 -3.5117 3.5484 3.5484 4.2988 4.2988 4.5966 4.5966 8.7957 8.7957 9.9178 9.9178 10.3575 10.3575 10.9791 10.9791 k = 0.5804 0.0567 0.3353 ( 2280 PWs) bands (ev): -21.5044 -21.5044 -8.2191 -8.2191 -6.3749 -6.3749 -6.1566 -6.1566 -3.5292 -3.5292 3.5905 3.5905 4.3136 4.3136 4.6073 4.6073 8.7188 8.7188 9.9440 9.9440 10.3700 10.3700 10.9437 10.9437 k = 0.5848 0.0438 0.3426 ( 2286 PWs) bands (ev): -21.5042 -21.5042 -8.2188 -8.2188 -6.3684 -6.3684 -6.1623 -6.1623 -3.5467 -3.5467 3.6327 3.6327 4.3281 4.3281 4.6183 4.6183 8.6417 8.6417 9.9766 9.9766 10.3851 10.3851 10.9010 10.9010 k = 0.5893 0.0309 0.3499 ( 2285 PWs) bands (ev): -21.5040 -21.5040 -8.2185 -8.2185 -6.3619 -6.3619 -6.1678 -6.1678 -3.5638 -3.5638 3.6749 3.6749 4.3423 4.3423 4.6297 4.6297 8.5648 8.5648 10.0150 10.0150 10.4028 10.4028 10.8552 10.8552 k = 0.5938 0.0180 0.3572 ( 2285 PWs) bands (ev): -21.5038 -21.5038 -8.2182 -8.2182 -6.3554 -6.3554 -6.1731 -6.1731 -3.5807 -3.5807 3.7166 3.7166 4.3559 4.3559 4.6416 4.6416 8.4886 8.4886 10.0587 10.0587 10.4230 10.4230 10.8093 10.8093 k = 0.5982 0.0052 0.3645 ( 2283 PWs) bands (ev): -21.5036 -21.5036 -8.2180 -8.2180 -6.3490 -6.3490 -6.1781 -6.1781 -3.5971 -3.5971 3.7575 3.7575 4.3686 4.3686 4.6541 4.6541 8.4134 8.4134 10.1073 10.1073 10.4457 10.4457 10.7660 10.7660 k = 0.6027-0.0077 0.3718 ( 2283 PWs) bands (ev): -21.5034 -21.5034 -8.2177 -8.2177 -6.3428 -6.3428 -6.1828 -6.1828 -3.6129 -3.6129 3.7973 3.7973 4.3802 4.3802 4.6675 4.6675 8.3396 8.3396 10.1601 10.1601 10.4705 10.4705 10.7275 10.7275 k = 0.6071-0.0206 0.3791 ( 2286 PWs) bands (ev): -21.5033 -21.5033 -8.2174 -8.2174 -6.3368 -6.3368 -6.1870 -6.1870 -3.6281 -3.6281 3.8356 3.8356 4.3906 4.3906 4.6818 4.6818 8.2674 8.2674 10.2161 10.2161 10.4970 10.4970 10.6959 10.6959 k = 0.6116-0.0335 0.3864 ( 2284 PWs) bands (ev): -21.5032 -21.5032 -8.2172 -8.2172 -6.3312 -6.3312 -6.1908 -6.1908 -3.6425 -3.6425 3.8721 3.8721 4.3997 4.3997 4.6973 4.6973 8.1970 8.1970 10.2742 10.2742 10.5246 10.5246 10.6736 10.6736 k = 0.6161-0.0464 0.3937 ( 2281 PWs) bands (ev): -21.5030 -21.5030 -8.2169 -8.2169 -6.3260 -6.3260 -6.1939 -6.1939 -3.6561 -3.6561 3.9063 3.9063 4.4076 4.4076 4.7139 4.7139 8.1287 8.1287 10.3322 10.3322 10.5522 10.5522 10.6636 10.6636 k = 0.6205-0.0593 0.4010 ( 2279 PWs) bands (ev): -21.5030 -21.5030 -8.2166 -8.2166 -6.3214 -6.3214 -6.1963 -6.1963 -3.6688 -3.6688 3.9379 3.9379 4.4144 4.4144 4.7319 4.7319 8.0626 8.0626 10.3869 10.3869 10.5797 10.5797 10.6693 10.6693 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.6172-0.0677 0.4210 ( 2282 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3172 -6.3172 -6.1982 -6.1982 -3.6805 -3.6805 3.9660 3.9660 4.4211 4.4211 4.7502 4.7502 8.0033 8.0033 10.4002 10.4002 10.6239 10.6239 10.7056 10.7056 k = 0.6094-0.0631 0.4338 ( 2280 PWs) bands (ev): -21.5029 -21.5029 -8.2163 -8.2163 -6.3165 -6.3165 -6.1992 -6.1992 -3.6803 -3.6803 3.9654 3.9654 4.4228 4.4228 4.7471 4.7471 8.0169 8.0169 10.3276 10.3276 10.6342 10.6342 10.7501 10.7501 k = 0.6016-0.0586 0.4465 ( 2276 PWs) bands (ev): -21.5029 -21.5029 -8.2163 -8.2163 -6.3153 -6.3153 -6.2008 -6.2008 -3.6798 -3.6798 3.9644 3.9644 4.4256 4.4256 4.7421 4.7421 8.0393 8.0393 10.2409 10.2409 10.6309 10.6309 10.8051 10.8051 k = 0.5938-0.0541 0.4593 ( 2276 PWs) bands (ev): -21.5028 -21.5028 -8.2164 -8.2164 -6.3137 -6.3137 -6.2031 -6.2031 -3.6792 -3.6792 3.9630 3.9630 4.4296 4.4296 4.7352 4.7352 8.0703 8.0703 10.1478 10.1478 10.6184 10.6184 10.8150 10.8150 k = 0.5859-0.0496 0.4720 ( 2272 PWs) bands (ev): -21.5028 -21.5028 -8.2164 -8.2164 -6.3117 -6.3117 -6.2059 -6.2059 -3.6785 -3.6785 3.9614 3.9614 4.4346 4.4346 4.7266 4.7266 8.1095 8.1095 10.0511 10.0511 10.5955 10.5955 10.7679 10.7679 k = 0.5781-0.0451 0.4848 ( 2266 PWs) bands (ev): -21.5028 -21.5028 -8.2165 -8.2165 -6.3092 -6.3092 -6.2093 -6.2093 -3.6777 -3.6777 3.9595 3.9595 4.4407 4.4407 4.7166 4.7166 8.1566 8.1566 9.9521 9.9521 10.5605 10.5605 10.7277 10.7277 k = 0.5703-0.0406 0.4976 ( 2268 PWs) bands (ev): -21.5027 -21.5027 -8.2166 -8.2166 -6.3063 -6.3063 -6.2132 -6.2132 -3.6767 -3.6767 3.9574 3.9574 4.4479 4.4479 4.7051 4.7051 8.2110 8.2110 9.8516 9.8516 10.5162 10.5162 10.7000 10.7000 k = 0.5625-0.0361 0.5103 ( 2274 PWs) bands (ev): -21.5027 -21.5027 -8.2167 -8.2167 -6.3030 -6.3030 -6.2175 -6.2175 -3.6758 -3.6758 3.9552 3.9552 4.4561 4.4561 4.6925 4.6925 8.2723 8.2723 9.7502 9.7502 10.4690 10.4690 10.6805 10.6805 k = 0.5547-0.0316 0.5231 ( 2273 PWs) bands (ev): -21.5027 -21.5027 -8.2168 -8.2168 -6.2994 -6.2994 -6.2222 -6.2222 -3.6748 -3.6748 3.9530 3.9530 4.4652 4.4652 4.6790 4.6790 8.3399 8.3399 9.6485 9.6485 10.4240 10.4240 10.6651 10.6651 k = 0.5469-0.0271 0.5358 ( 2270 PWs) bands (ev): -21.5026 -21.5026 -8.2169 -8.2169 -6.2955 -6.2955 -6.2272 -6.2272 -3.6739 -3.6739 3.9509 3.9509 4.4752 4.4752 4.6647 4.6647 8.4130 8.4130 9.5467 9.5467 10.3838 10.3838 10.6516 10.6516 k = 0.5391-0.0226 0.5486 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2170 -8.2170 -6.2912 -6.2912 -6.2325 -6.2325 -3.6730 -3.6730 3.9489 3.9489 4.4861 4.4861 4.6499 4.6499 8.4911 8.4911 9.4454 9.4454 10.3501 10.3501 10.6391 10.6391 k = 0.5312-0.0180 0.5613 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2170 -8.2170 -6.2868 -6.2868 -6.2379 -6.2379 -3.6722 -3.6722 3.9472 3.9472 4.4977 4.4977 4.6347 4.6347 8.5734 8.5734 9.3449 9.3449 10.3236 10.3236 10.6273 10.6273 k = 0.5234-0.0135 0.5741 ( 2260 PWs) bands (ev): -21.5025 -21.5025 -8.2171 -8.2171 -6.2822 -6.2822 -6.2432 -6.2432 -3.6715 -3.6715 3.9457 3.9457 4.5098 4.5098 4.6197 4.6197 8.6589 8.6589 9.2457 9.2457 10.3044 10.3044 10.6163 10.6163 k = 0.5156-0.0090 0.5869 ( 2262 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2778 -6.2778 -6.2482 -6.2482 -3.6710 -3.6710 3.9447 3.9447 4.5218 4.5218 4.6054 4.6054 8.7464 8.7464 9.1491 9.1491 10.2921 10.2921 10.6068 10.6068 k = 0.5078-0.0045 0.5996 ( 2266 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2741 -6.2741 -6.2523 -6.2523 -3.6707 -3.6707 3.9441 3.9441 4.5321 4.5321 4.5935 4.5935 8.8314 8.8314 9.0587 9.0587 10.2860 10.2860 10.5998 10.5998 k = 0.5000 0.0000 0.6124 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2724 -6.2724 -6.2540 -6.2540 -3.6706 -3.6706 3.9439 3.9439 4.5367 4.5367 4.5883 4.5883 8.8837 8.8837 9.0047 9.0047 10.2845 10.2845 10.5970 10.5970 k = 0.5000 0.0000 0.6124 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2172 -8.2172 -6.2724 -6.2724 -6.2540 -6.2540 -3.6706 -3.6706 3.9439 3.9439 4.5367 4.5367 4.5883 4.5883 8.8837 8.8837 9.0047 9.0047 10.2845 10.2845 10.5970 10.5970 k = 0.5000 0.0090 0.5996 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2173 -8.2173 -6.2754 -6.2754 -6.2512 -6.2512 -3.6697 -3.6697 3.9417 3.9417 4.5326 4.5326 4.5912 4.5912 8.8848 8.8848 9.0055 9.0055 10.2902 10.2902 10.5993 10.5993 k = 0.5000 0.0180 0.5869 ( 2260 PWs) bands (ev): -21.5025 -21.5025 -8.2173 -8.2173 -6.2816 -6.2816 -6.2451 -6.2451 -3.6672 -3.6672 3.9353 3.9353 4.5223 4.5223 4.5976 4.5976 8.8881 8.8881 9.0078 9.0078 10.3072 10.3072 10.6063 10.6063 k = 0.5000 0.0271 0.5741 ( 2264 PWs) bands (ev): -21.5026 -21.5026 -8.2173 -8.2173 -6.2888 -6.2888 -6.2382 -6.2382 -3.6630 -3.6630 3.9246 3.9246 4.5086 4.5086 4.6049 4.6049 8.8937 8.8937 9.0118 9.0118 10.3352 10.3352 10.6177 10.6177 k = 0.5000 0.0361 0.5613 ( 2268 PWs) bands (ev): -21.5027 -21.5027 -8.2174 -8.2174 -6.2964 -6.2964 -6.2310 -6.2310 -3.6572 -3.6572 3.9098 3.9098 4.4931 4.4931 4.6117 4.6117 8.9016 8.9016 9.0179 9.0179 10.3736 10.3736 10.6334 10.6334 k = 0.5000 0.0451 0.5486 ( 2266 PWs) bands (ev): -21.5028 -21.5028 -8.2175 -8.2175 -6.3041 -6.3041 -6.2237 -6.2237 -3.6499 -3.6499 3.8911 3.8911 4.4765 4.4765 4.6172 4.6172 8.9116 8.9116 9.0265 9.0265 10.4217 10.4217 10.6530 10.6530 k = 0.5000 0.0541 0.5358 ( 2264 PWs) bands (ev): -21.5029 -21.5029 -8.2175 -8.2175 -6.3119 -6.3119 -6.2164 -6.2164 -3.6410 -3.6410 3.8686 3.8686 4.4593 4.4593 4.6211 4.6211 8.9236 8.9236 9.0382 9.0382 10.4786 10.4786 10.6761 10.6761 k = 0.5000 0.0631 0.5231 ( 2266 PWs) bands (ev): -21.5030 -21.5030 -8.2177 -8.2177 -6.3198 -6.3198 -6.2091 -6.2091 -3.6308 -3.6308 3.8426 3.8426 4.4418 4.4418 4.6235 4.6235 8.9374 8.9374 9.0535 9.0535 10.5433 10.5433 10.7023 10.7023 k = 0.5000 0.0722 0.5103 ( 2264 PWs) bands (ev): -21.5032 -21.5032 -8.2178 -8.2178 -6.3276 -6.3276 -6.2019 -6.2019 -3.6192 -3.6192 3.8134 3.8134 4.4242 4.4242 4.6242 4.6242 8.9527 8.9527 9.0733 9.0733 10.6140 10.6140 10.7309 10.7309 k = 0.5000 0.0812 0.4976 ( 2262 PWs) bands (ev): -21.5033 -21.5033 -8.2180 -8.2180 -6.3354 -6.3354 -6.1947 -6.1947 -3.6065 -3.6065 3.7813 3.7813 4.4065 4.4065 4.6232 4.6232 8.9692 8.9692 9.0979 9.0979 10.6877 10.6877 10.7619 10.7619 k = 0.5000 0.0902 0.4848 ( 2270 PWs) bands (ev): -21.5035 -21.5035 -8.2181 -8.2181 -6.3431 -6.3431 -6.1876 -6.1876 -3.5927 -3.5927 3.7467 3.7467 4.3889 4.3889 4.6208 4.6208 8.9867 8.9867 9.1278 9.1278 10.7541 10.7541 10.7992 10.7992 k = 0.5000 0.0992 0.4720 ( 2272 PWs) bands (ev): -21.5037 -21.5037 -8.2183 -8.2183 -6.3506 -6.3506 -6.1806 -6.1806 -3.5780 -3.5780 3.7100 3.7100 4.3715 4.3715 4.6171 4.6171 9.0053 9.0053 9.1630 9.1630 10.7909 10.7909 10.8485 10.8485 k = 0.5000 0.1083 0.4593 ( 2276 PWs) bands (ev): -21.5039 -21.5039 -8.2186 -8.2186 -6.3581 -6.3581 -6.1737 -6.1737 -3.5625 -3.5625 3.6717 3.6717 4.3542 4.3542 4.6120 4.6120 9.0251 9.0251 9.2034 9.2034 10.7983 10.7984 10.8814 10.8814 k = 0.5000 0.1173 0.4465 ( 2272 PWs) bands (ev): -21.5041 -21.5041 -8.2188 -8.2188 -6.3653 -6.3653 -6.1670 -6.1670 -3.5463 -3.5463 3.6322 3.6322 4.3372 4.3372 4.6060 4.6060 9.0462 9.0462 9.2488 9.2488 10.7816 10.7816 10.9008 10.9008 k = 0.5000 0.1263 0.4338 ( 2272 PWs) bands (ev): -21.5043 -21.5043 -8.2191 -8.2191 -6.3724 -6.3724 -6.1603 -6.1603 -3.5297 -3.5297 3.5918 3.5918 4.3205 4.3205 4.5990 4.5990 9.0688 9.0688 9.2988 9.2988 10.7512 10.7512 10.9175 10.9175 k = 0.5000 0.1353 0.4210 ( 2276 PWs) bands (ev): -21.5045 -21.5045 -8.2194 -8.2194 -6.3792 -6.3792 -6.1538 -6.1538 -3.5128 -3.5128 3.5511 3.5511 4.3042 4.3042 4.5913 4.5913 9.0931 9.0931 9.3530 9.3530 10.7154 10.7154 10.9296 10.9296 k = 0.5000 0.1443 0.4082 ( 2270 PWs) bands (ev): -21.5048 -21.5048 -8.2197 -8.2197 -6.3858 -6.3858 -6.1475 -6.1475 -3.4957 -3.4957 3.5103 3.5103 4.2882 4.2882 4.5830 4.5830 9.1192 9.1192 9.4109 9.4109 10.6781 10.6781 10.9342 10.9342 k = 0.5000 0.1534 0.3955 ( 2278 PWs) bands (ev): -21.5050 -21.5050 -8.2200 -8.2200 -6.3921 -6.3921 -6.1414 -6.1414 -3.4786 -3.4786 3.4700 3.4700 4.2727 4.2727 4.5743 4.5743 9.1471 9.1471 9.4720 9.4720 10.6408 10.6408 10.9293 10.9293 k = 0.5000 0.1624 0.3827 ( 2276 PWs) bands (ev): -21.5052 -21.5052 -8.2204 -8.2204 -6.3981 -6.3981 -6.1355 -6.1355 -3.4617 -3.4617 3.4305 3.4305 4.2578 4.2578 4.5654 4.5654 9.1768 9.1768 9.5358 9.5358 10.6046 10.6046 10.9140 10.9140 k = 0.5000 0.1714 0.3700 ( 2284 PWs) bands (ev): -21.5054 -21.5054 -8.2207 -8.2207 -6.4037 -6.4037 -6.1298 -6.1298 -3.4451 -3.4451 3.3921 3.3921 4.2435 4.2435 4.5565 4.5565 9.2083 9.2083 9.6016 9.6016 10.5698 10.5698 10.8884 10.8884 k = 0.5000 0.1804 0.3572 ( 2280 PWs) bands (ev): -21.5056 -21.5056 -8.2211 -8.2211 -6.4090 -6.4090 -6.1244 -6.1244 -3.4290 -3.4290 3.3551 3.3551 4.2298 4.2298 4.5476 4.5476 9.2414 9.2414 9.6689 9.6689 10.5370 10.5370 10.8534 10.8534 k = 0.5000 0.1894 0.3445 ( 2286 PWs) bands (ev): -21.5058 -21.5058 -8.2214 -8.2214 -6.4140 -6.4140 -6.1193 -6.1193 -3.4136 -3.4136 3.3200 3.3200 4.2169 4.2169 4.5389 4.5389 9.2759 9.2759 9.7367 9.7367 10.5063 10.5063 10.8109 10.8109 k = 0.5000 0.1985 0.3317 ( 2284 PWs) bands (ev): -21.5060 -21.5060 -8.2218 -8.2218 -6.4186 -6.4186 -6.1145 -6.1145 -3.3989 -3.3989 3.2869 3.2869 4.2048 4.2048 4.5305 4.5305 9.3117 9.3117 9.8042 9.8042 10.4782 10.4782 10.7628 10.7628 k = 0.5000 0.2075 0.3189 ( 2294 PWs) bands (ev): -21.5062 -21.5062 -8.2221 -8.2221 -6.4228 -6.4228 -6.1101 -6.1101 -3.3851 -3.3851 3.2561 3.2561 4.1936 4.1936 4.5226 4.5226 9.3484 9.3484 9.8704 9.8704 10.4529 10.4529 10.7111 10.7111 k = 0.5000 0.2165 0.3062 ( 2292 PWs) bands (ev): -21.5064 -21.5064 -8.2224 -8.2224 -6.4265 -6.4265 -6.1060 -6.1060 -3.3725 -3.3725 3.2280 3.2280 4.1834 4.1834 4.5152 4.5152 9.3855 9.3855 9.9340 9.9340 10.4305 10.4305 10.6580 10.6580 k = 0.5000 0.2255 0.2934 ( 2292 PWs) bands (ev): -21.5065 -21.5065 -8.2227 -8.2227 -6.4299 -6.4299 -6.1024 -6.1024 -3.3610 -3.3610 3.2026 3.2026 4.1742 4.1742 4.5084 4.5084 9.4227 9.4227 9.9936 9.9936 10.4115 10.4115 10.6052 10.6052 k = 0.5000 0.2345 0.2807 ( 2286 PWs) bands (ev): -21.5066 -21.5066 -8.2230 -8.2230 -6.4328 -6.4328 -6.0992 -6.0992 -3.3508 -3.3508 3.1802 3.1802 4.1662 4.1662 4.5024 4.5024 9.4590 9.4590 10.0475 10.0475 10.3961 10.3961 10.5546 10.5546 k = 0.5000 0.2436 0.2679 ( 2284 PWs) bands (ev): -21.5068 -21.5068 -8.2232 -8.2232 -6.4353 -6.4353 -6.0964 -6.0964 -3.3420 -3.3420 3.1610 3.1610 4.1592 4.1592 4.4972 4.4972 9.4937 9.4937 10.0938 10.0938 10.3846 10.3846 10.5081 10.5081 k = 0.5000 0.2526 0.2552 ( 2282 PWs) bands (ev): -21.5069 -21.5069 -8.2234 -8.2234 -6.4373 -6.4373 -6.0941 -6.0941 -3.3347 -3.3347 3.1451 3.1451 4.1535 4.1535 4.4929 4.4929 9.5254 9.5254 10.1307 10.1307 10.3769 10.3769 10.4681 10.4681 k = 0.5000 0.2616 0.2424 ( 2284 PWs) bands (ev): -21.5069 -21.5069 -8.2236 -8.2236 -6.4389 -6.4389 -6.0923 -6.0923 -3.3289 -3.3289 3.1326 3.1326 4.1490 4.1490 4.4894 4.4894 9.5529 9.5529 10.1572 10.1572 10.3718 10.3718 10.4372 10.4372 k = 0.5000 0.2706 0.2296 ( 2280 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4401 -6.4401 -6.0910 -6.0910 -3.3247 -3.3247 3.1236 3.1236 4.1457 4.1457 4.4869 4.4869 9.5742 9.5742 10.1735 10.1735 10.3669 10.3669 10.4181 10.4181 k = 0.5000 0.2797 0.2169 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4408 -6.4408 -6.0902 -6.0902 -3.3222 -3.3222 3.1182 3.1182 4.1438 4.1438 4.4854 4.4854 9.5879 9.5879 10.1816 10.1816 10.3616 10.3616 10.4102 10.4102 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2238 -8.2238 -6.4410 -6.4410 -6.0900 -6.0900 -3.3214 -3.3214 3.1163 3.1163 4.1431 4.1431 4.4849 4.4849 9.5927 9.5927 10.1840 10.1840 10.3592 10.3592 10.4085 10.4085 k = 0.5000 0.2887 0.2041 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2238 -8.2238 -6.4410 -6.4410 -6.0900 -6.0900 -3.3214 -3.3214 3.1163 3.1163 4.1431 4.1431 4.4849 4.4849 9.5927 9.5927 10.1840 10.1840 10.3592 10.3592 10.4085 10.4085 k = 0.4955 0.2861 0.2187 ( 2276 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4408 -6.4408 -6.0902 -6.0902 -3.3222 -3.3222 3.1181 3.1181 4.1438 4.1438 4.4854 4.4854 9.5880 9.5880 10.1817 10.1817 10.3616 10.3616 10.4102 10.4102 k = 0.4911 0.2835 0.2333 ( 2282 PWs) bands (ev): -21.5070 -21.5070 -8.2237 -8.2237 -6.4401 -6.4401 -6.0910 -6.0910 -3.3247 -3.3247 3.1234 3.1234 4.1457 4.1457 4.4869 4.4869 9.5746 9.5746 10.1738 10.1738 10.3664 10.3664 10.4182 10.4182 k = 0.4866 0.2809 0.2479 ( 2287 PWs) bands (ev): -21.5069 -21.5069 -8.2236 -8.2236 -6.4390 -6.4390 -6.0923 -6.0923 -3.3287 -3.3287 3.1323 3.1323 4.1489 4.1489 4.4893 4.4893 9.5535 9.5535 10.1589 10.1589 10.3683 10.3683 10.4389 10.4389 k = 0.4821 0.2784 0.2624 ( 2285 PWs) bands (ev): -21.5069 -21.5069 -8.2234 -8.2234 -6.4374 -6.4374 -6.0940 -6.0940 -3.3344 -3.3344 3.1445 3.1445 4.1533 4.1533 4.4927 4.4927 9.5262 9.5262 10.1363 10.1363 10.3658 10.3658 10.4737 10.4737 k = 0.4777 0.2758 0.2770 ( 2285 PWs) bands (ev): -21.5068 -21.5068 -8.2232 -8.2232 -6.4354 -6.4354 -6.0963 -6.0963 -3.3416 -3.3416 3.1601 3.1601 4.1589 4.1589 4.4970 4.4970 9.4939 9.4939 10.1070 10.1070 10.3610 10.3610 10.5196 10.5196 k = 0.4732 0.2732 0.2916 ( 2288 PWs) bands (ev): -21.5067 -21.5067 -8.2230 -8.2230 -6.4330 -6.4330 -6.0990 -6.0990 -3.3502 -3.3502 3.1790 3.1790 4.1657 4.1657 4.5021 4.5021 9.4574 9.4574 10.0730 10.0730 10.3551 10.3551 10.5735 10.5735 k = 0.4688 0.2706 0.3062 ( 2278 PWs) bands (ev): -21.5065 -21.5065 -8.2227 -8.2227 -6.4301 -6.4301 -6.1021 -6.1021 -3.3602 -3.3602 3.2009 3.2009 4.1736 4.1736 4.5080 4.5080 9.4171 9.4171 10.0365 10.0365 10.3492 10.3492 10.6329 10.6329 k = 0.4643 0.2681 0.3208 ( 2280 PWs) bands (ev): -21.5064 -21.5064 -8.2224 -8.2224 -6.4268 -6.4268 -6.1057 -6.1057 -3.3715 -3.3715 3.2258 3.2258 4.1826 4.1826 4.5147 4.5147 9.3730 9.3730 9.9999 9.9999 10.3435 10.3435 10.6955 10.6955 k = 0.4598 0.2655 0.3353 ( 2281 PWs) bands (ev): -21.5062 -21.5062 -8.2221 -8.2221 -6.4231 -6.4231 -6.1096 -6.1096 -3.3840 -3.3840 3.2535 3.2535 4.1926 4.1926 4.5220 4.5220 9.3248 9.3248 9.9655 9.9655 10.3386 10.3386 10.7592 10.7592 k = 0.4554 0.2629 0.3499 ( 2281 PWs) bands (ev): -21.5060 -21.5060 -8.2218 -8.2218 -6.4190 -6.4190 -6.1140 -6.1140 -3.3975 -3.3975 3.2838 3.2838 4.2035 4.2035 4.5299 4.5299 9.2722 9.2722 9.9353 9.9353 10.3348 10.3348 10.8217 10.8217 k = 0.4509 0.2603 0.3645 ( 2283 PWs) bands (ev): -21.5059 -21.5059 -8.2215 -8.2215 -6.4146 -6.4146 -6.1186 -6.1186 -3.4120 -3.4120 3.3165 3.3165 4.2154 4.2154 4.5384 4.5384 9.2151 9.2151 9.9108 9.9108 10.3322 10.3322 10.8805 10.8805 k = 0.4464 0.2577 0.3791 ( 2281 PWs) bands (ev): -21.5057 -21.5057 -8.2211 -8.2211 -6.4098 -6.4098 -6.1235 -6.1235 -3.4273 -3.4273 3.3513 3.3513 4.2280 4.2280 4.5473 4.5473 9.1536 9.1536 9.8932 9.8932 10.3313 10.3313 10.9324 10.9324 k = 0.4420 0.2552 0.3937 ( 2280 PWs) bands (ev): -21.5055 -21.5055 -8.2208 -8.2208 -6.4046 -6.4046 -6.1287 -6.1287 -3.4434 -3.4434 3.3880 3.3880 4.2412 4.2412 4.5565 4.5565 9.0878 9.0878 9.8830 9.8830 10.3321 10.3321 10.9738 10.9738 k = 0.4375 0.2526 0.4082 ( 2281 PWs) bands (ev): -21.5052 -21.5052 -8.2204 -8.2204 -6.3991 -6.3991 -6.1341 -6.1341 -3.4600 -3.4600 3.4263 3.4263 4.2551 4.2551 4.5662 4.5662 9.0185 9.0185 9.8805 9.8805 10.3350 10.3350 11.0008 11.0008 k = 0.4330 0.2500 0.4228 ( 2284 PWs) bands (ev): -21.5050 -21.5050 -8.2201 -8.2201 -6.3934 -6.3934 -6.1396 -6.1396 -3.4770 -3.4770 3.4660 3.4660 4.2694 4.2694 4.5761 4.5761 8.9462 8.9462 9.8857 9.8857 10.3401 10.3401 11.0107 11.0107 k = 0.4286 0.2474 0.4374 ( 2282 PWs) bands (ev): -21.5048 -21.5048 -8.2197 -8.2197 -6.3874 -6.3874 -6.1453 -6.1453 -3.4943 -3.4943 3.5068 3.5068 4.2840 4.2840 4.5862 4.5862 8.8717 8.8717 9.8982 9.8982 10.3476 10.3476 11.0027 11.0027 k = 0.4241 0.2449 0.4520 ( 2282 PWs) bands (ev): -21.5046 -21.5046 -8.2194 -8.2194 -6.3812 -6.3812 -6.1509 -6.1509 -3.5117 -3.5117 3.5484 3.5484 4.2988 4.2988 4.5966 4.5966 8.7957 8.7957 9.9178 9.9178 10.3575 10.3575 10.9791 10.9791 k = 0.4196 0.2423 0.4666 ( 2280 PWs) bands (ev): -21.5044 -21.5044 -8.2191 -8.2191 -6.3749 -6.3749 -6.1566 -6.1566 -3.5292 -3.5292 3.5905 3.5905 4.3136 4.3136 4.6073 4.6073 8.7188 8.7188 9.9440 9.9440 10.3700 10.3700 10.9437 10.9437 k = 0.4152 0.2397 0.4811 ( 2286 PWs) bands (ev): -21.5042 -21.5042 -8.2188 -8.2188 -6.3684 -6.3684 -6.1623 -6.1623 -3.5467 -3.5467 3.6327 3.6327 4.3281 4.3281 4.6183 4.6183 8.6417 8.6417 9.9766 9.9766 10.3851 10.3851 10.9010 10.9010 k = 0.4107 0.2371 0.4957 ( 2285 PWs) bands (ev): -21.5040 -21.5040 -8.2185 -8.2185 -6.3619 -6.3619 -6.1678 -6.1678 -3.5638 -3.5638 3.6749 3.6749 4.3423 4.3423 4.6297 4.6297 8.5648 8.5648 10.0150 10.0150 10.4028 10.4028 10.8552 10.8552 k = 0.4062 0.2345 0.5103 ( 2285 PWs) bands (ev): -21.5038 -21.5038 -8.2182 -8.2182 -6.3554 -6.3554 -6.1731 -6.1731 -3.5807 -3.5807 3.7166 3.7166 4.3559 4.3559 4.6416 4.6416 8.4886 8.4886 10.0587 10.0587 10.4230 10.4230 10.8093 10.8093 k = 0.4018 0.2320 0.5249 ( 2283 PWs) bands (ev): -21.5036 -21.5036 -8.2180 -8.2180 -6.3490 -6.3490 -6.1781 -6.1781 -3.5971 -3.5971 3.7575 3.7575 4.3686 4.3686 4.6541 4.6541 8.4134 8.4134 10.1073 10.1073 10.4457 10.4457 10.7660 10.7660 k = 0.3973 0.2294 0.5395 ( 2283 PWs) bands (ev): -21.5034 -21.5034 -8.2177 -8.2177 -6.3428 -6.3428 -6.1828 -6.1828 -3.6129 -3.6129 3.7973 3.7973 4.3802 4.3802 4.6675 4.6675 8.3396 8.3396 10.1601 10.1601 10.4705 10.4705 10.7275 10.7275 k = 0.3929 0.2268 0.5541 ( 2286 PWs) bands (ev): -21.5033 -21.5033 -8.2174 -8.2174 -6.3368 -6.3368 -6.1870 -6.1870 -3.6281 -3.6281 3.8356 3.8356 4.3906 4.3906 4.6818 4.6818 8.2674 8.2674 10.2161 10.2161 10.4970 10.4970 10.6959 10.6959 k = 0.3884 0.2242 0.5686 ( 2284 PWs) bands (ev): -21.5032 -21.5032 -8.2172 -8.2172 -6.3312 -6.3312 -6.1908 -6.1908 -3.6425 -3.6425 3.8721 3.8721 4.3997 4.3997 4.6973 4.6973 8.1970 8.1970 10.2742 10.2742 10.5246 10.5246 10.6736 10.6736 k = 0.3839 0.2217 0.5832 ( 2281 PWs) bands (ev): -21.5030 -21.5030 -8.2169 -8.2169 -6.3260 -6.3260 -6.1939 -6.1939 -3.6561 -3.6561 3.9063 3.9063 4.4076 4.4076 4.7139 4.7139 8.1287 8.1287 10.3322 10.3322 10.5522 10.5522 10.6636 10.6636 k = 0.3795 0.2191 0.5978 ( 2279 PWs) bands (ev): -21.5030 -21.5030 -8.2166 -8.2166 -6.3214 -6.3214 -6.1963 -6.1963 -3.6688 -3.6688 3.9379 3.9379 4.4144 4.4144 4.7319 4.7319 8.0626 8.0626 10.3869 10.3869 10.5797 10.5797 10.6693 10.6693 k = 0.3750 0.2165 0.6124 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.6250-0.0722 0.4082 ( 2273 PWs) bands (ev): -21.5029 -21.5029 -8.2162 -8.2162 -6.3174 -6.3174 -6.1979 -6.1979 -3.6806 -3.6806 3.9662 3.9662 4.4205 4.4205 4.7512 4.7512 7.9988 7.9988 10.4340 10.4340 10.6102 10.6102 10.6913 10.6913 k = 0.6172-0.0857 0.4082 ( 2273 PWs) bands (ev): -21.5028 -21.5028 -8.2156 -8.2156 -6.3110 -6.3110 -6.1997 -6.1997 -3.7005 -3.7005 4.0113 4.0113 4.4324 4.4324 4.7875 4.7875 7.8914 7.8914 10.5058 10.5058 10.6676 10.6676 10.7421 10.7421 k = 0.6094-0.0992 0.4082 ( 2273 PWs) bands (ev): -21.5027 -21.5027 -8.2150 -8.2150 -6.3050 -6.3050 -6.2010 -6.2010 -3.7203 -3.7203 4.0527 4.0527 4.4484 4.4484 4.8265 4.8265 7.7881 7.7881 10.5743 10.5743 10.7194 10.7194 10.7846 10.7846 k = 0.6016-0.1128 0.4082 ( 2281 PWs) bands (ev): -21.5027 -21.5027 -8.2143 -8.2143 -6.2994 -6.2994 -6.2015 -6.2015 -3.7400 -3.7400 4.0892 4.0892 4.4693 4.4693 4.8677 4.8677 7.6891 7.6891 10.6346 10.6346 10.6877 10.6877 10.7809 10.7809 k = 0.5938-0.1263 0.4082 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2136 -8.2136 -6.2944 -6.2944 -6.2013 -6.2013 -3.7592 -3.7592 4.1198 4.1198 4.4955 4.4955 4.9108 4.9108 7.5946 7.5946 10.5742 10.5742 10.6995 10.6995 10.8230 10.8230 k = 0.5859-0.1398 0.4082 ( 2275 PWs) bands (ev): -21.5026 -21.5026 -8.2129 -8.2129 -6.2901 -6.2901 -6.2002 -6.2002 -3.7779 -3.7779 4.1444 4.1444 4.5265 4.5265 4.9552 4.9552 7.5045 7.5045 10.4728 10.4728 10.7348 10.7348 10.8182 10.8182 k = 0.5781-0.1534 0.4082 ( 2276 PWs) bands (ev): -21.5026 -21.5026 -8.2122 -8.2122 -6.2867 -6.2867 -6.1984 -6.1984 -3.7957 -3.7957 4.1633 4.1633 4.5613 4.5613 5.0007 5.0007 7.4192 7.4192 10.3770 10.3770 10.6836 10.6836 10.8253 10.8253 k = 0.5703-0.1669 0.4082 ( 2272 PWs) bands (ev): -21.5026 -21.5026 -8.2116 -8.2116 -6.2840 -6.2840 -6.1960 -6.1960 -3.8124 -3.8124 4.1774 4.1774 4.5982 4.5982 5.0466 5.0466 7.3390 7.3390 10.2881 10.2881 10.5902 10.5902 10.8614 10.8614 k = 0.5625-0.1804 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2110 -8.2110 -6.2820 -6.2820 -6.1931 -6.1931 -3.8280 -3.8280 4.1878 4.1878 4.6355 4.6355 5.0923 5.0923 7.2641 7.2641 10.2069 10.2069 10.4973 10.4973 10.8962 10.8962 k = 0.5547-0.1940 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2104 -8.2104 -6.2806 -6.2806 -6.1898 -6.1898 -3.8422 -3.8422 4.1953 4.1953 4.6715 4.6715 5.1370 5.1370 7.1951 7.1951 10.1338 10.1338 10.4112 10.4112 10.9267 10.9267 k = 0.5469-0.2075 0.4082 ( 2278 PWs) bands (ev): -21.5025 -21.5025 -8.2099 -8.2099 -6.2797 -6.2797 -6.1865 -6.1865 -3.8549 -3.8549 4.2008 4.2008 4.7050 4.7050 5.1797 5.1797 7.1325 7.1325 10.0693 10.0693 10.3342 10.3342 10.9527 10.9527 k = 0.5391-0.2210 0.4082 ( 2268 PWs) bands (ev): -21.5025 -21.5025 -8.2095 -8.2095 -6.2792 -6.2792 -6.1834 -6.1834 -3.8659 -3.8659 4.2047 4.2047 4.7349 4.7349 5.2193 5.2193 7.0771 7.0771 10.0138 10.0138 10.2675 10.2675 10.9745 10.9745 k = 0.5312-0.2345 0.4082 ( 2270 PWs) bands (ev): -21.5025 -21.5025 -8.2091 -8.2091 -6.2788 -6.2788 -6.1805 -6.1805 -3.8751 -3.8751 4.2075 4.2075 4.7603 4.7603 5.2544 5.2544 7.0299 7.0299 9.9678 9.9678 10.2119 10.2119 10.9922 10.9922 k = 0.5234-0.2481 0.4082 ( 2276 PWs) bands (ev): -21.5025 -21.5025 -8.2088 -8.2088 -6.2787 -6.2787 -6.1781 -6.1781 -3.8823 -3.8823 4.2094 4.2094 4.7807 4.7807 5.2836 5.2836 6.9917 6.9917 9.9316 9.9316 10.1681 10.1681 11.0058 11.0058 k = 0.5156-0.2616 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2086 -8.2086 -6.2786 -6.2786 -6.1764 -6.1764 -3.8876 -3.8876 4.2106 4.2106 4.7955 4.7955 5.3057 5.3057 6.9636 6.9636 9.9055 9.9055 10.1364 10.1364 11.0155 11.0155 k = 0.5078-0.2751 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2085 -8.2085 -6.2786 -6.2786 -6.1753 -6.1753 -3.8908 -3.8908 4.2113 4.2113 4.8046 4.8046 5.3194 5.3194 6.9463 6.9463 9.8897 9.8897 10.1173 10.1173 11.0213 11.0213 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -21.5025 -21.5025 -8.2085 -8.2085 -6.2786 -6.2786 -6.1749 -6.1749 -3.8918 -3.8918 4.2115 4.2115 4.8076 4.8076 5.3241 5.3241 6.9404 6.9404 9.8845 9.8845 10.1109 10.1109 11.0232 11.0232 Writing output data file BaTe.save init_run : 0.37s CPU 0.47s WALL ( 1 calls) electrons : 51.00s CPU 52.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.00s CPU 52.20s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 301 calls) cegterg : 47.36s CPU 48.27s WALL ( 437 calls) Called by sum_band: Called by *egterg: h_psi : 29.45s CPU 30.14s WALL ( 7001 calls) s_psi : 0.93s CPU 0.95s WALL ( 7001 calls) g_psi : 0.07s CPU 0.06s WALL ( 6263 calls) cdiaghg : 16.26s CPU 16.45s WALL ( 6564 calls) cegterg:over : 1.20s CPU 1.23s WALL ( 6263 calls) cegterg:upda : 0.90s CPU 0.95s WALL ( 6263 calls) cegterg:last : 0.57s CPU 0.59s WALL ( 1331 calls) cdiaghg:chol : 0.90s CPU 0.86s WALL ( 6564 calls) cdiaghg:inve : 0.23s CPU 0.25s WALL ( 6564 calls) cdiaghg:para : 1.10s CPU 1.13s WALL ( 13128 calls) Called by h_psi: h_psi:vloc : 27.35s CPU 28.02s WALL ( 7001 calls) h_psi:vnl : 2.05s CPU 2.08s WALL ( 7001 calls) add_vuspsi : 1.17s CPU 1.18s WALL ( 7001 calls) General routines calbec : 0.85s CPU 0.89s WALL ( 7001 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.72s CPU 26.41s WALL ( 360284 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.12s WALL ( 602 calls) Parallel routines fft_scatter : 9.35s CPU 9.59s WALL ( 360307 calls) PWSCF : 0m57.76s CPU 1m 5.05s WALL This run was terminated on: 14:12:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=