Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49:18 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: ./InSb.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 19 5 592 327 53 Max 29 20 6 594 339 58 Sum 1027 685 211 21331 11935 1989 bravais-lattice index = 14 lattice parameter (alat) = 7.8036 a.u. unit-cell volume = 336.0277 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.803630 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 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= 361 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027701 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027701 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027701 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027701 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027701 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027701 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027701 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027701 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027701 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027701 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027701 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027701 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027701 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027701 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027701 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027701 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027701 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027701 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027701 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027701 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027701 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027701 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027701 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027701 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027701 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027701 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027701 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027701 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027701 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027701 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027701 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027701 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027701 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027701 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027701 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027701 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027701 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027701 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027701 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027701 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027701 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027701 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027701 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027701 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027701 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027701 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027701 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027701 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027701 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027701 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027701 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027701 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027701 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027701 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027701 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027701 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027701 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027701 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027701 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027701 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027701 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027701 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027701 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027701 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027701 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027701 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027701 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027701 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027701 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027701 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027701 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027701 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027701 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027701 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027701 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027701 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027701 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027701 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 84) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027701 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027701 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027701 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027701 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027701 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027701 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027701 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027701 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027701 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027701 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027701 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027701 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027701 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027701 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027701 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027701 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027701 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027701 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027701 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027701 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027701 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027701 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027701 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027701 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027701 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027701 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027701 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027701 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027701 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027701 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027701 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027701 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027701 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027701 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027701 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027701 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027701 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027701 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027701 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027701 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027701 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027701 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027701 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027701 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027701 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027701 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027701 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027701 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027701 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027701 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027701 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027701 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027701 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027701 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027701 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027701 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027701 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027701 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027701 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027701 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027701 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027701 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027701 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027701 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027701 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027701 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027701 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027701 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027701 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027701 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027701 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027701 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027701 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027701 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027701 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027701 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027701 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027701 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027701 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027701 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027701 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027701 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027701 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027701 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027701 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027701 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027701 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027701 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027701 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027701 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027701 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027701 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027701 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027701 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027701 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027701 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027701 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027701 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027701 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027701 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027701 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027701 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027701 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027701 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027701 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027701 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027701 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027701 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027701 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027701 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027701 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027701 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027701 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027701 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027701 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027701 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027701 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027701 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027701 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027701 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027701 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 213) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0027701 k( 214) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0027701 k( 215) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0027701 k( 216) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0027701 k( 217) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0027701 k( 218) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0027701 k( 219) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0027701 k( 220) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0027701 k( 221) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0027701 k( 222) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0027701 k( 223) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0027701 k( 224) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0027701 k( 225) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0027701 k( 226) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0027701 k( 227) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0027701 k( 228) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0027701 k( 229) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0027701 k( 230) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0027701 k( 231) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0027701 k( 232) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0027701 k( 233) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0027701 k( 234) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0027701 k( 235) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0027701 k( 236) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0027701 k( 237) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0027701 k( 238) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0027701 k( 239) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0027701 k( 240) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0027701 k( 241) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0027701 k( 242) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0027701 k( 243) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0027701 k( 244) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0027701 k( 245) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 247) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027701 k( 248) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027701 k( 249) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027701 k( 250) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027701 k( 251) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027701 k( 252) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027701 k( 253) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027701 k( 254) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027701 k( 255) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027701 k( 256) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027701 k( 257) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027701 k( 258) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027701 k( 259) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027701 k( 260) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027701 k( 261) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027701 k( 262) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027701 k( 263) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027701 k( 264) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027701 k( 265) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027701 k( 266) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 267) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027701 k( 268) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027701 k( 269) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027701 k( 270) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027701 k( 271) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027701 k( 272) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027701 k( 273) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027701 k( 274) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027701 k( 275) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027701 k( 276) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027701 k( 277) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027701 k( 278) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027701 k( 279) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027701 k( 280) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027701 k( 281) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027701 k( 282) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027701 k( 283) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027701 k( 284) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027701 k( 285) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027701 k( 286) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027701 k( 287) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027701 k( 288) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027701 k( 289) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027701 k( 290) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027701 k( 291) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027701 k( 292) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027701 k( 293) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027701 k( 294) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027701 k( 295) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027701 k( 296) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027701 k( 297) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027701 k( 298) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027701 k( 299) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027701 k( 300) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027701 k( 301) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027701 k( 302) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027701 k( 303) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027701 k( 304) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027701 k( 305) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027701 k( 306) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027701 k( 308) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0027701 k( 309) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0027701 k( 310) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0027701 k( 311) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0027701 k( 312) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0027701 k( 313) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0027701 k( 314) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0027701 k( 315) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0027701 k( 316) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0027701 k( 317) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0027701 k( 318) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0027701 k( 319) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0027701 k( 320) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0027701 k( 321) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0027701 k( 322) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0027701 k( 323) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0027701 k( 324) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0027701 k( 325) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0027701 k( 326) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0027701 k( 327) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0027701 k( 328) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0027701 k( 329) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0027701 k( 330) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0027701 k( 331) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0027701 k( 332) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0027701 k( 333) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0027701 k( 334) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0027701 k( 335) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0027701 k( 336) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0027701 k( 337) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0027701 k( 338) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0027701 k( 339) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0027701 k( 340) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027701 k( 341) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027701 k( 342) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027701 k( 343) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027701 k( 344) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027701 k( 345) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027701 k( 346) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027701 k( 347) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027701 k( 348) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027701 k( 349) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027701 k( 350) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027701 k( 351) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027701 k( 352) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027701 k( 353) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027701 k( 354) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027701 k( 355) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027701 k( 356) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027701 k( 357) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027701 k( 358) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027701 k( 359) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027701 k( 360) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027701 k( 361) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027701 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0027701 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0027701 k( 4) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0027701 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0027701 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0027701 k( 7) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0027701 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0027701 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0027701 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0027701 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0027701 k( 12) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0027701 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0027701 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027701 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0027701 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0027701 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0027701 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0027701 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0027701 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0027701 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0027701 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0027701 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0027701 k( 24) = ( 0.2129630 0.0000000 0.2129630), wk = 0.0027701 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0027701 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027701 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027701 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027701 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0027701 k( 30) = ( 0.2685185 -0.0000000 0.2685185), wk = 0.0027701 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0027701 k( 32) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0027701 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0027701 k( 34) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0027701 k( 35) = ( 0.3148148 -0.0000000 0.3148148), wk = 0.0027701 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0027701 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027701 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0027701 k( 39) = ( 0.3518519 0.0000000 0.3518519), wk = 0.0027701 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0027701 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0027701 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0027701 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027701 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0027701 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0027701 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0027701 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0027701 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0027701 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0027701 k( 50) = ( 0.4537037 0.0000000 0.4537037), wk = 0.0027701 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027701 k( 52) = ( 0.4722222 0.0000000 0.4722222), wk = 0.0027701 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027701 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0027701 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027701 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027701 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027701 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027701 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027701 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027701 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027701 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027701 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027701 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027701 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027701 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027701 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027701 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027701 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027701 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0027701 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027701 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027701 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027701 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027701 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027701 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027701 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027701 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027701 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027701 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027701 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027701 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027701 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027701 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027701 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027701 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027701 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027701 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027701 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027701 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027701 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027701 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027701 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027701 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027701 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027701 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027701 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027701 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027701 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027701 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027701 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027701 k( 108) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027701 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027701 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027701 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027701 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027701 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027701 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027701 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027701 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027701 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027701 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027701 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027701 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027701 k( 121) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027701 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027701 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027701 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027701 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027701 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027701 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027701 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027701 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027701 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027701 k( 131) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027701 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027701 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027701 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027701 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027701 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027701 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027701 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027701 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027701 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027701 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027701 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027701 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027701 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027701 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027701 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027701 k( 147) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027701 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027701 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027701 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027701 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027701 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027701 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027701 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027701 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027701 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027701 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027701 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027701 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027701 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027701 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027701 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027701 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027701 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027701 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027701 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027701 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027701 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027701 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027701 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027701 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027701 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027701 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027701 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027701 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027701 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027701 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027701 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027701 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027701 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027701 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027701 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027701 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027701 k( 186) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027701 k( 187) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027701 k( 188) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027701 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027701 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027701 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027701 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027701 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027701 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027701 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027701 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027701 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027701 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027701 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027701 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027701 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027701 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027701 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027701 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027701 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027701 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027701 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027701 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027701 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027701 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027701 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 213) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0027701 k( 214) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0027701 k( 215) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0027701 k( 216) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0027701 k( 217) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0027701 k( 218) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0027701 k( 219) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0027701 k( 220) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0027701 k( 221) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0027701 k( 222) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0027701 k( 223) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0027701 k( 224) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0027701 k( 225) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0027701 k( 226) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0027701 k( 227) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0027701 k( 228) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0027701 k( 229) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0027701 k( 230) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0027701 k( 231) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0027701 k( 232) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0027701 k( 233) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0027701 k( 234) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0027701 k( 235) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0027701 k( 236) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0027701 k( 237) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0027701 k( 238) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0027701 k( 239) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0027701 k( 240) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0027701 k( 241) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0027701 k( 242) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0027701 k( 243) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0027701 k( 244) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0027701 k( 245) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 247) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027701 k( 248) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027701 k( 249) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027701 k( 250) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027701 k( 251) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027701 k( 252) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027701 k( 253) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027701 k( 254) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027701 k( 255) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027701 k( 256) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027701 k( 257) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027701 k( 258) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027701 k( 259) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027701 k( 260) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027701 k( 261) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027701 k( 262) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027701 k( 263) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027701 k( 264) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027701 k( 265) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027701 k( 266) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027701 k( 268) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027701 k( 269) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027701 k( 270) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027701 k( 271) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027701 k( 272) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027701 k( 273) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027701 k( 274) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027701 k( 275) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027701 k( 276) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027701 k( 277) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027701 k( 278) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027701 k( 279) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027701 k( 280) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027701 k( 281) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027701 k( 282) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027701 k( 283) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027701 k( 284) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027701 k( 285) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027701 k( 286) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027701 k( 287) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027701 k( 288) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027701 k( 289) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027701 k( 290) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027701 k( 291) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027701 k( 292) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027701 k( 293) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027701 k( 294) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027701 k( 295) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027701 k( 296) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027701 k( 297) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027701 k( 298) = ( 0.5000000 0.4487180 0.5512820), wk = 0.0027701 k( 299) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027701 k( 300) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027701 k( 301) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027701 k( 302) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027701 k( 303) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027701 k( 304) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027701 k( 305) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027701 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027701 k( 308) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0027701 k( 309) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0027701 k( 310) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0027701 k( 311) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0027701 k( 312) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0027701 k( 313) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0027701 k( 314) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0027701 k( 315) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0027701 k( 316) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0027701 k( 317) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0027701 k( 318) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0027701 k( 319) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0027701 k( 320) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0027701 k( 321) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0027701 k( 322) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0027701 k( 323) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0027701 k( 324) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0027701 k( 325) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0027701 k( 326) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0027701 k( 327) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0027701 k( 328) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0027701 k( 329) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0027701 k( 330) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0027701 k( 331) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0027701 k( 332) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0027701 k( 333) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0027701 k( 334) = ( 0.3977273 0.3977273 0.7045454), wk = 0.0027701 k( 335) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0027701 k( 336) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0027701 k( 337) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0027701 k( 338) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0027701 k( 339) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0027701 k( 340) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027701 k( 341) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027701 k( 342) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027701 k( 343) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027701 k( 344) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027701 k( 345) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027701 k( 346) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027701 k( 347) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027701 k( 348) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027701 k( 349) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027701 k( 350) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027701 k( 351) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027701 k( 352) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027701 k( 353) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027701 k( 354) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027701 k( 355) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027701 k( 356) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027701 k( 357) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027701 k( 358) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027701 k( 359) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027701 k( 360) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027701 k( 361) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027701 Dense grid: 21331 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 26) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 593) G-vector shells 0.00 Mb ( 215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 88, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./InSb.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 3.9 secs Computing kpt #: 15 total cpu time spent up to now is 4.1 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.5 secs Computing kpt #: 20 total cpu time spent up to now is 4.6 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 4.9 secs Computing kpt #: 23 total cpu time spent up to now is 5.0 secs Computing kpt #: 24 total cpu time spent up to now is 5.1 secs Computing kpt #: 25 total cpu time spent up to now is 5.2 secs Computing kpt #: 26 total cpu time spent up to now is 5.3 secs Computing kpt #: 27 total cpu time spent up to now is 5.4 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.7 secs Computing kpt #: 30 total cpu time spent up to now is 5.8 secs Computing kpt #: 31 total cpu time spent up to now is 5.9 secs Computing kpt #: 32 total cpu time spent up to now is 6.0 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.2 secs Computing kpt #: 35 total cpu time spent up to now is 6.3 secs Computing kpt #: 36 total cpu time spent up to now is 6.4 secs Computing kpt #: 37 total cpu time spent up to now is 6.8 secs Computing kpt #: 38 total cpu time spent up to now is 6.9 secs Computing kpt #: 39 total cpu time spent up to now is 7.0 secs Computing kpt #: 40 total cpu time spent up to now is 7.1 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.4 secs Computing kpt #: 44 total cpu time spent up to now is 7.5 secs Computing kpt #: 45 total cpu time spent up to now is 7.6 secs Computing kpt #: 46 total cpu time spent up to now is 7.7 secs Computing kpt #: 47 total cpu time spent up to now is 7.7 secs Computing kpt #: 48 total cpu time spent up to now is 7.8 secs Computing kpt #: 49 total cpu time spent up to now is 7.9 secs Computing kpt #: 50 total cpu time spent up to now is 8.0 secs Computing kpt #: 51 total cpu time spent up to now is 8.1 secs Computing kpt #: 52 total cpu time spent up to now is 8.2 secs Computing kpt #: 53 total cpu time spent up to now is 8.3 secs Computing kpt #: 54 total cpu time spent up to now is 8.3 secs Computing kpt #: 55 total cpu time spent up to now is 8.4 secs Computing kpt #: 56 total cpu time spent up to now is 8.5 secs Computing kpt #: 57 total cpu time spent up to now is 8.6 secs Computing kpt #: 58 total cpu time spent up to now is 8.7 secs Computing kpt #: 59 total cpu time spent up to now is 8.8 secs Computing kpt #: 60 total cpu time spent up to now is 8.9 secs Computing kpt #: 61 total cpu time spent up to now is 8.9 secs Computing kpt #: 62 total cpu time spent up to now is 9.0 secs Computing kpt #: 63 total cpu time spent up to now is 9.1 secs Computing kpt #: 64 total cpu time spent up to now is 9.2 secs Computing kpt #: 65 total cpu time spent up to now is 9.3 secs Computing kpt #: 66 total cpu time spent up to now is 9.4 secs Computing kpt #: 67 total cpu time spent up to now is 9.5 secs Computing kpt #: 68 total cpu time spent up to now is 9.6 secs Computing kpt #: 69 total cpu time spent up to now is 9.7 secs Computing kpt #: 70 total cpu time spent up to now is 9.8 secs Computing kpt #: 71 total cpu time spent up to now is 9.9 secs Computing kpt #: 72 total cpu time spent up to now is 10.0 secs Computing kpt #: 73 total cpu time spent up to now is 10.1 secs Computing kpt #: 74 total cpu time spent up to now is 10.2 secs Computing kpt #: 75 total cpu time spent up to now is 10.3 secs Computing kpt #: 76 total cpu time spent up to now is 10.4 secs Computing kpt #: 77 total cpu time spent up to now is 10.5 secs Computing kpt #: 78 total cpu time spent up to now is 10.6 secs Computing kpt #: 79 total cpu time spent up to now is 10.7 secs Computing kpt #: 80 total cpu time spent up to now is 10.8 secs Computing kpt #: 81 total cpu time spent up to now is 10.8 secs Computing kpt #: 82 total cpu time spent up to now is 10.9 secs Computing kpt #: 83 total cpu time spent up to now is 11.0 secs Computing kpt #: 84 total cpu time spent up to now is 11.1 secs Computing kpt 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12.6 secs Computing kpt #: 101 total cpu time spent up to now is 12.7 secs Computing kpt #: 102 total cpu time spent up to now is 12.8 secs Computing kpt #: 103 total cpu time spent up to now is 12.9 secs Computing kpt #: 104 total cpu time spent up to now is 13.0 secs Computing kpt #: 105 total cpu time spent up to now is 13.1 secs Computing kpt #: 106 total cpu time spent up to now is 13.2 secs Computing kpt #: 107 total cpu time spent up to now is 13.3 secs Computing kpt #: 108 total cpu time spent up to now is 13.4 secs Computing kpt #: 109 total cpu time spent up to now is 13.5 secs Computing kpt #: 110 total cpu time spent up to now is 13.6 secs Computing kpt #: 111 total cpu time spent up to now is 13.7 secs Computing kpt #: 112 total cpu time spent up to now is 13.9 secs Computing kpt #: 113 total cpu time spent up to now is 14.0 secs Computing kpt #: 114 total cpu time spent up to now is 14.1 secs Computing kpt #: 115 total cpu time spent up to now is 14.2 secs Computing kpt 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spent up to now is 15.7 secs Computing kpt #: 132 total cpu time spent up to now is 15.8 secs Computing kpt #: 133 total cpu time spent up to now is 15.9 secs Computing kpt #: 134 total cpu time spent up to now is 16.0 secs Computing kpt #: 135 total cpu time spent up to now is 16.1 secs Computing kpt #: 136 total cpu time spent up to now is 16.2 secs Computing kpt #: 137 total cpu time spent up to now is 16.3 secs Computing kpt #: 138 total cpu time spent up to now is 16.4 secs Computing kpt #: 139 total cpu time spent up to now is 16.5 secs Computing kpt #: 140 total cpu time spent up to now is 16.6 secs Computing kpt #: 141 total cpu time spent up to now is 16.7 secs Computing kpt #: 142 total cpu time spent up to now is 16.8 secs Computing kpt #: 143 total cpu time spent up to now is 16.9 secs Computing kpt #: 144 total cpu time spent up to now is 17.0 secs Computing kpt #: 145 total cpu time spent up to now is 17.1 secs Computing kpt #: 146 total cpu time spent up to now is 17.1 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total cpu time spent up to now is 19.3 secs Computing kpt #: 163 total cpu time spent up to now is 19.5 secs Computing kpt #: 164 total cpu time spent up to now is 19.6 secs Computing kpt #: 165 total cpu time spent up to now is 19.8 secs Computing kpt #: 166 total cpu time spent up to now is 19.9 secs Computing kpt #: 167 total cpu time spent up to now is 20.1 secs Computing kpt #: 168 total cpu time spent up to now is 20.2 secs Computing kpt #: 169 total cpu time spent up to now is 20.3 secs Computing kpt #: 170 total cpu time spent up to now is 20.4 secs Computing kpt #: 171 total cpu time spent up to now is 20.5 secs Computing kpt #: 172 total cpu time spent up to now is 20.7 secs Computing kpt #: 173 total cpu time spent up to now is 20.8 secs Computing kpt #: 174 total cpu time spent up to now is 20.9 secs Computing kpt #: 175 total cpu time spent up to now is 21.0 secs Computing kpt #: 176 total cpu time spent up to now is 21.1 secs Computing kpt #: 177 total cpu time spent up to now is 21.2 secs Computing kpt #: 178 total cpu time spent up to now is 21.3 secs Computing kpt #: 179 total cpu time spent up to now is 21.4 secs Computing kpt #: 180 total cpu time spent up to now is 21.5 secs Computing kpt #: 181 total cpu time spent up to now is 21.6 secs Computing kpt #: 182 total cpu time spent up to now is 21.7 secs Computing kpt #: 183 total cpu time spent up to now is 21.8 secs Computing kpt #: 184 total cpu time spent up to now is 21.9 secs Computing kpt #: 185 total cpu time spent up to now is 22.0 secs Computing kpt #: 186 total cpu time spent up to now is 22.1 secs Computing kpt #: 187 total cpu time spent up to now is 22.2 secs Computing kpt #: 188 total cpu time spent up to now is 22.3 secs Computing kpt #: 189 total cpu time spent up to now is 22.3 secs Computing kpt #: 190 total cpu time spent up to now is 22.4 secs Computing kpt #: 191 total cpu time spent up to now is 22.5 secs Computing kpt #: 192 total cpu time spent up to now is 22.6 secs Computing kpt #: 193 total cpu time spent up to now is 22.7 secs Computing kpt #: 194 total cpu time spent up to now is 22.7 secs Computing kpt #: 195 total cpu time spent up to now is 22.8 secs Computing kpt #: 196 total cpu time spent up to now is 22.9 secs Computing kpt #: 197 total cpu time spent up to now is 23.0 secs Computing kpt #: 198 total cpu time spent up to now is 23.1 secs Computing kpt #: 199 total cpu time spent up to now is 23.1 secs Computing kpt #: 200 total cpu time spent up to now is 23.2 secs Computing kpt #: 201 total cpu time spent up to now is 23.3 secs Computing kpt #: 202 total cpu time spent up to now is 23.4 secs Computing kpt #: 203 total cpu time spent up to now is 23.4 secs Computing kpt #: 204 total cpu time spent up to now is 23.5 secs Computing kpt #: 205 total cpu time spent up to now is 23.6 secs Computing kpt #: 206 total cpu time spent up to now is 23.7 secs Computing kpt #: 207 total cpu time spent up to now is 23.7 secs Computing kpt #: 208 total cpu time spent up to now is 23.8 secs Computing kpt #: 209 total cpu time spent up to now is 23.9 secs Computing kpt #: 210 total cpu time spent up to now is 24.0 secs Computing kpt #: 211 total cpu time spent up to now is 24.0 secs Computing kpt #: 212 total cpu time spent up to now is 24.1 secs Computing kpt #: 213 total cpu time spent up to now is 24.2 secs Computing kpt #: 214 total cpu time spent up to now is 24.3 secs Computing kpt #: 215 total cpu time spent up to now is 24.3 secs Computing kpt #: 216 total cpu time spent up to now is 24.4 secs Computing kpt #: 217 total cpu time spent up to now is 24.5 secs Computing kpt #: 218 total cpu time spent up to now is 24.6 secs Computing kpt #: 219 total cpu time spent up to now is 24.7 secs Computing kpt #: 220 total cpu time spent up to now is 24.7 secs Computing kpt #: 221 total cpu time spent up to now is 24.8 secs Computing kpt #: 222 total cpu time spent up to now is 24.9 secs Computing kpt #: 223 total cpu time spent up to now is 25.0 secs Computing kpt #: 224 total cpu time spent up to now is 25.1 secs Computing kpt #: 225 total cpu time spent up to now is 25.1 secs Computing kpt #: 226 total cpu time spent up to now is 25.2 secs Computing kpt #: 227 total cpu time spent up to now is 25.3 secs Computing kpt #: 228 total cpu time spent up to now is 25.4 secs Computing kpt #: 229 total cpu time spent up to now is 25.5 secs Computing kpt #: 230 total cpu time spent up to now is 25.6 secs Computing kpt #: 231 total cpu time spent up to now is 25.7 secs Computing kpt #: 232 total cpu time spent up to now is 25.9 secs Computing kpt #: 233 total cpu time spent up to now is 26.0 secs Computing kpt #: 234 total cpu time spent up to now is 26.1 secs Computing kpt #: 235 total cpu time spent up to now is 26.2 secs Computing kpt #: 236 total cpu time spent up to now is 26.3 secs Computing kpt #: 237 total cpu time spent up to now is 26.4 secs Computing kpt #: 238 total cpu time spent up to now is 26.5 secs Computing kpt #: 239 total cpu time spent up to now is 26.6 secs Computing kpt #: 240 total cpu time spent up to now is 26.7 secs Computing kpt #: 241 total cpu time spent up to now is 26.8 secs Computing kpt #: 242 total cpu time spent up to now is 26.9 secs Computing kpt #: 243 total cpu time spent up to now is 27.0 secs Computing kpt #: 244 total cpu time spent up to now is 27.1 secs Computing kpt #: 245 total cpu time spent up to now is 27.2 secs Computing kpt #: 246 total cpu time spent up to now is 27.3 secs Computing kpt #: 247 total cpu time spent up to now is 27.4 secs Computing kpt #: 248 total cpu time spent up to now is 27.5 secs Computing kpt #: 249 total cpu time spent up to now is 27.6 secs Computing kpt #: 250 total cpu time spent up to now is 27.7 secs Computing kpt #: 251 total cpu time spent up to now is 27.8 secs Computing kpt #: 252 total cpu time spent up to now is 27.9 secs Computing kpt #: 253 total cpu time spent up to now is 28.0 secs Computing kpt #: 254 total cpu time spent up to now is 28.1 secs Computing kpt #: 255 total cpu time spent up to now is 28.2 secs Computing kpt #: 256 total cpu time spent up to now is 28.3 secs Computing kpt #: 257 total cpu time spent up to now is 28.4 secs Computing kpt #: 258 total cpu time spent up to now is 28.5 secs Computing kpt #: 259 total cpu time spent up to now is 28.6 secs Computing kpt #: 260 total cpu time spent up to now is 28.7 secs Computing kpt #: 261 total cpu time spent up to now is 28.8 secs Computing kpt #: 262 total cpu time spent up to now is 28.9 secs Computing kpt #: 263 total cpu time spent up to now is 28.9 secs Computing kpt #: 264 total cpu time spent up to now is 29.0 secs Computing kpt #: 265 total cpu time spent up to now is 29.1 secs Computing kpt #: 266 total cpu time spent up to now is 29.2 secs Computing kpt #: 267 total cpu time spent up to now is 29.3 secs Computing kpt #: 268 total cpu time spent up to now is 29.4 secs Computing kpt #: 269 total cpu time spent up to now is 29.5 secs Computing kpt #: 270 total cpu time spent up to now is 29.5 secs Computing kpt #: 271 total cpu time spent up to now is 29.6 secs Computing kpt #: 272 total cpu time spent up to now is 29.7 secs Computing kpt #: 273 total cpu time spent up to now is 29.8 secs Computing kpt #: 274 total cpu time spent up to now is 29.9 secs Computing kpt #: 275 total cpu time spent up to now is 30.0 secs Computing kpt #: 276 total cpu time spent up to now is 30.1 secs Computing kpt #: 277 total cpu time spent up to now is 30.2 secs Computing kpt #: 278 total cpu time spent up to now is 30.3 secs Computing kpt #: 279 total cpu time spent up to now is 30.4 secs Computing kpt #: 280 total cpu time spent up to now is 30.5 secs Computing kpt #: 281 total cpu time spent up to now is 30.6 secs Computing kpt #: 282 total cpu time spent up to now is 30.7 secs Computing kpt #: 283 total cpu time spent up to now is 30.8 secs Computing kpt #: 284 total cpu time spent up to now is 30.9 secs Computing kpt #: 285 total cpu time spent up to now is 31.0 secs Computing kpt #: 286 total cpu time spent up to now is 31.1 secs Computing kpt #: 287 total cpu time spent up to now is 31.2 secs Computing kpt #: 288 total cpu time spent up to now is 31.3 secs Computing kpt #: 289 total cpu time spent up to now is 31.4 secs Computing kpt #: 290 total cpu time spent up to now is 31.5 secs Computing kpt #: 291 total cpu time spent up to now is 31.6 secs Computing kpt #: 292 total cpu time spent up to now is 31.7 secs Computing kpt #: 293 total cpu time spent up to now is 31.8 secs Computing kpt #: 294 total cpu time spent up to now is 31.8 secs Computing kpt #: 295 total cpu time spent up to now is 31.9 secs Computing kpt #: 296 total cpu time spent up to now is 32.0 secs Computing kpt #: 297 total cpu time spent up to now is 32.1 secs Computing kpt #: 298 total cpu time spent up to now is 32.2 secs Computing kpt #: 299 total cpu time spent up to now is 32.2 secs Computing kpt #: 300 total cpu time spent up to now is 32.3 secs Computing kpt #: 301 total cpu time spent up to now is 32.4 secs Computing kpt #: 302 total cpu time spent up to now is 32.5 secs Computing kpt #: 303 total cpu time spent up to now is 32.5 secs Computing kpt #: 304 total cpu time spent up to now is 32.6 secs Computing kpt #: 305 total cpu time spent up to now is 32.7 secs Computing kpt #: 306 total cpu time spent up to now is 32.8 secs Computing kpt #: 307 total cpu time spent up to now is 32.8 secs Computing kpt #: 308 total cpu time spent up to now is 32.9 secs Computing kpt #: 309 total cpu time spent up to now is 33.0 secs Computing kpt #: 310 total cpu time spent up to now is 33.1 secs Computing kpt #: 311 total cpu time spent up to now is 33.1 secs Computing kpt #: 312 total cpu time spent up to now is 33.2 secs Computing kpt #: 313 total cpu time spent up to now is 33.3 secs Computing kpt #: 314 total cpu time spent up to now is 33.4 secs Computing kpt #: 315 total cpu time spent up to now is 33.4 secs Computing kpt #: 316 total cpu time spent up to now is 33.5 secs Computing kpt #: 317 total cpu time spent up to now is 33.6 secs Computing kpt #: 318 total cpu time spent up to now is 33.7 secs Computing kpt #: 319 total cpu time spent up to now is 33.8 secs Computing kpt #: 320 total cpu time spent up to now is 33.9 secs Computing kpt #: 321 total cpu time spent up to now is 33.9 secs Computing kpt #: 322 total cpu time spent up to now is 34.0 secs Computing kpt #: 323 total cpu time spent up to now is 34.1 secs Computing kpt #: 324 total cpu time spent up to now is 34.2 secs Computing kpt #: 325 total cpu time spent up to now is 34.3 secs Computing kpt #: 326 total cpu time spent up to now is 34.4 secs Computing kpt #: 327 total cpu time spent up to now is 34.6 secs Computing kpt #: 328 total cpu time spent up to now is 34.7 secs Computing kpt #: 329 total cpu time spent up to now is 34.8 secs Computing kpt #: 330 total cpu time spent up to now is 34.9 secs Computing kpt #: 331 total cpu time spent up to now is 35.0 secs Computing kpt #: 332 total cpu time spent up to now is 35.1 secs Computing kpt #: 333 total cpu time spent up to now is 35.2 secs Computing kpt #: 334 total cpu time spent up to now is 35.3 secs Computing kpt #: 335 total cpu time spent up to now is 35.4 secs Computing kpt #: 336 total cpu time spent up to now is 35.5 secs Computing kpt #: 337 total cpu time spent up to now is 35.6 secs Computing kpt #: 338 total cpu time spent up to now is 35.7 secs Computing kpt #: 339 total cpu time spent up to now is 35.8 secs Computing kpt #: 340 total cpu time spent up to now is 35.9 secs Computing kpt #: 341 total cpu time spent up to now is 36.0 secs Computing kpt #: 342 total cpu time spent up to now is 36.1 secs Computing kpt #: 343 total cpu time spent up to now is 36.2 secs Computing kpt #: 344 total cpu time spent up to now is 36.3 secs Computing kpt #: 345 total cpu time spent up to now is 36.4 secs Computing kpt #: 346 total cpu time spent up to now is 36.5 secs Computing kpt #: 347 total cpu time spent up to now is 36.6 secs Computing kpt #: 348 total cpu time spent up to now is 36.7 secs Computing kpt #: 349 total cpu time spent up to now is 36.8 secs Computing kpt #: 350 total cpu time spent up to now is 36.9 secs Computing kpt #: 351 total cpu time spent up to now is 37.0 secs Computing kpt #: 352 total cpu time spent up to now is 37.1 secs Computing kpt #: 353 total cpu time spent up to now is 37.2 secs Computing kpt #: 354 total cpu time spent up to now is 37.3 secs Computing kpt #: 355 total cpu time spent up to now is 37.3 secs Computing kpt #: 356 total cpu time spent up to now is 37.4 secs Computing kpt #: 357 total cpu time spent up to now is 37.5 secs Computing kpt #: 358 total cpu time spent up to now is 37.6 secs Computing kpt #: 359 total cpu time spent up to now is 37.7 secs Computing kpt #: 360 total cpu time spent up to now is 37.8 secs Computing kpt #: 361 total cpu time spent up to now is 37.9 secs ethr = 5.56E-08, avg # of iterations = 15.3 total cpu time spent up to now is 37.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5979 -4.5979 -4.5979 -4.5979 -4.5740 -4.5740 -2.3229 -2.3229 9.0300 9.0300 9.8725 9.8725 9.8725 9.8725 10.3838 10.3838 15.8121 15.8121 15.9896 15.9896 15.9896 15.9897 k = 0.0093-0.0053 0.0076 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5980 -4.5980 -4.5979 -4.5979 -4.5739 -4.5739 -2.3215 -2.3215 9.0218 9.0218 9.8340 9.8340 9.8691 9.8691 10.4309 10.4309 15.7954 15.7954 15.9771 15.9771 16.0028 16.0028 k = 0.0185-0.0107 0.0151 ( 1459 PWs) bands (ev): -5.4377 -5.4377 -5.4375 -5.4375 -4.5982 -4.5982 -4.5979 -4.5979 -4.5739 -4.5739 -2.3172 -2.3172 8.9969 8.9969 9.7465 9.7465 9.8589 9.8589 10.5445 10.5445 15.7530 15.7530 15.9349 15.9349 16.0296 16.0296 k = 0.0278-0.0160 0.0227 ( 1459 PWs) bands (ev): -5.4378 -5.4378 -5.4375 -5.4375 -4.5985 -4.5985 -4.5978 -4.5978 -4.5737 -4.5737 -2.3100 -2.3100 8.9546 8.9546 9.6451 9.6451 9.8421 9.8421 10.6902 10.6902 15.6911 15.6911 15.8643 15.8643 16.0476 16.0476 k = 0.0370-0.0214 0.0302 ( 1459 PWs) bands (ev): -5.4379 -5.4379 -5.4374 -5.4374 -4.5989 -4.5989 -4.5977 -4.5977 -4.5735 -4.5735 -2.2999 -2.2999 8.8947 8.8947 9.5458 9.5458 9.8188 9.8188 10.8524 10.8524 15.6044 15.6044 15.7749 15.7749 16.0356 16.0356 k = 0.0463-0.0267 0.0378 ( 1459 PWs) bands (ev): -5.4381 -5.4381 -5.4373 -5.4373 -4.5995 -4.5995 -4.5976 -4.5976 -4.5733 -4.5733 -2.2869 -2.2869 8.8176 8.8176 9.4545 9.4545 9.7893 9.7893 11.0245 11.0245 15.4827 15.4827 15.6746 15.6746 15.9958 15.9958 k = 0.0556-0.0321 0.0454 ( 1463 PWs) bands (ev): -5.4384 -5.4384 -5.4372 -5.4372 -4.6002 -4.6002 -4.5974 -4.5974 -4.5730 -4.5730 -2.2710 -2.2710 8.7255 8.7255 9.3721 9.3721 9.7539 9.7539 11.2035 11.2035 15.3219 15.3219 15.5685 15.5685 15.9533 15.9533 k = 0.0648-0.0374 0.0529 ( 1463 PWs) bands (ev): -5.4387 -5.4387 -5.4371 -5.4371 -4.6010 -4.6010 -4.5973 -4.5973 -4.5726 -4.5726 -2.2521 -2.2521 8.6219 8.6219 9.2970 9.2970 9.7130 9.7130 11.3873 11.3873 15.1282 15.1282 15.4594 15.4594 15.9224 15.9224 k = 0.0741-0.0428 0.0605 ( 1463 PWs) bands (ev): -5.4391 -5.4391 -5.4370 -5.4370 -4.6019 -4.6019 -4.5971 -4.5971 -4.5722 -4.5722 -2.2303 -2.2303 8.5103 8.5103 9.2270 9.2270 9.6669 9.6669 11.5745 11.5745 14.9121 14.9121 15.3491 15.3491 15.9049 15.9049 k = 0.0833-0.0481 0.0680 ( 1459 PWs) bands (ev): -5.4395 -5.4395 -5.4368 -5.4368 -4.6030 -4.6030 -4.5969 -4.5969 -4.5716 -4.5716 -2.2056 -2.2056 8.3936 8.3936 9.1596 9.1596 9.6162 9.6162 11.7634 11.7634 14.6829 14.6829 15.2387 15.2387 15.8985 15.8985 k = 0.0926-0.0535 0.0756 ( 1459 PWs) bands (ev): -5.4400 -5.4400 -5.4367 -5.4367 -4.6043 -4.6043 -4.5967 -4.5967 -4.5711 -4.5711 -2.1779 -2.1779 8.2744 8.2744 9.0934 9.0934 9.5612 9.5612 11.9517 11.9517 14.4481 14.4481 15.1291 15.1291 15.9014 15.9014 k = 0.1019-0.0588 0.0832 ( 1459 PWs) bands (ev): -5.4406 -5.4406 -5.4365 -5.4365 -4.6056 -4.6056 -4.5965 -4.5965 -4.5704 -4.5704 -2.1472 -2.1472 8.1542 8.1542 9.0272 9.0272 9.5023 9.5023 12.1357 12.1357 14.2148 14.2148 15.0206 15.0206 15.9121 15.9121 k = 0.1111-0.0642 0.0907 ( 1467 PWs) bands (ev): -5.4413 -5.4413 -5.4363 -5.4363 -4.6072 -4.6072 -4.5964 -4.5964 -4.5696 -4.5696 -2.1135 -2.1135 8.0342 8.0342 8.9604 8.9604 9.4401 9.4401 12.3083 12.3083 13.9924 13.9924 14.9138 14.9138 15.9297 15.9297 k = 0.1204-0.0695 0.0983 ( 1467 PWs) bands (ev): -5.4420 -5.4420 -5.4361 -5.4361 -4.6089 -4.6089 -4.5962 -4.5962 -4.5688 -4.5688 -2.0767 -2.0767 7.9153 7.9153 8.8926 8.8926 9.3749 9.3749 12.4551 12.4551 13.7968 13.7968 14.8088 14.8088 15.9534 15.9534 k = 0.1296-0.0748 0.1058 ( 1471 PWs) bands (ev): -5.4428 -5.4428 -5.4358 -5.4358 -4.6107 -4.6107 -4.5960 -4.5960 -4.5679 -4.5679 -2.0369 -2.0369 7.7980 7.7980 8.8237 8.8237 9.3072 9.3072 12.5466 12.5466 13.6587 13.6587 14.7059 14.7059 15.9827 15.9827 k = 0.1389-0.0802 0.1134 ( 1471 PWs) bands (ev): -5.4438 -5.4438 -5.4356 -5.4356 -4.6127 -4.6127 -4.5959 -4.5959 -4.5669 -4.5669 -1.9941 -1.9941 7.6827 7.6827 8.7538 8.7538 9.2374 9.2374 12.5420 12.5420 13.6196 13.6196 14.6051 14.6051 16.0173 16.0173 k = 0.1481-0.0855 0.1210 ( 1475 PWs) bands (ev): -5.4448 -5.4448 -5.4353 -5.4353 -4.6148 -4.6148 -4.5957 -4.5957 -4.5658 -4.5658 -1.9482 -1.9482 7.5696 7.5696 8.6829 8.6829 9.1658 9.1658 12.4313 12.4313 13.6903 13.6903 14.5066 14.5066 16.0567 16.0567 k = 0.1574-0.0909 0.1285 ( 1475 PWs) bands (ev): -5.4459 -5.4459 -5.4351 -5.4351 -4.6170 -4.6170 -4.5956 -4.5956 -4.5646 -4.5646 -1.8992 -1.8992 7.4589 7.4589 8.6112 8.6112 9.0929 9.0929 12.2495 12.2495 13.8360 13.8360 14.4104 14.4104 16.1008 16.1008 k = 0.1667-0.0962 0.1361 ( 1475 PWs) bands (ev): -5.4471 -5.4471 -5.4348 -5.4348 -4.6194 -4.6194 -4.5955 -4.5955 -4.5634 -4.5634 -1.8472 -1.8472 7.3508 7.3508 8.5388 8.5388 9.0190 9.0190 12.0316 12.0316 14.0221 14.0221 14.3167 14.3167 16.1493 16.1493 k = 0.1759-0.1016 0.1436 ( 1471 PWs) bands (ev): -5.4484 -5.4484 -5.4345 -5.4345 -4.6219 -4.6219 -4.5955 -4.5955 -4.5620 -4.5620 -1.7921 -1.7921 7.2451 7.2451 8.4660 8.4660 8.9443 8.9443 11.7963 11.7963 14.2254 14.2254 14.2303 14.2303 16.2020 16.2020 k = 0.1852-0.1069 0.1512 ( 1479 PWs) bands (ev): -5.4499 -5.4499 -5.4342 -5.4342 -4.6244 -4.6244 -4.5954 -4.5954 -4.5606 -4.5606 -1.7340 -1.7340 7.1421 7.1421 8.3930 8.3930 8.8692 8.8692 11.5527 11.5527 14.1366 14.1366 14.4517 14.4517 16.2586 16.2586 k = 0.1944-0.1123 0.1588 ( 1479 PWs) bands (ev): -5.4514 -5.4514 -5.4339 -5.4339 -4.6271 -4.6271 -4.5954 -4.5954 -4.5592 -4.5592 -1.6728 -1.6728 7.0415 7.0415 8.3200 8.3200 8.7941 8.7941 11.3052 11.3052 14.0503 14.0503 14.6819 14.6819 16.3190 16.3190 k = 0.2037-0.1176 0.1663 ( 1479 PWs) bands (ev): -5.4530 -5.4530 -5.4336 -5.4336 -4.6299 -4.6299 -4.5954 -4.5954 -4.5576 -4.5576 -1.6086 -1.6086 6.9435 6.9435 8.2472 8.2472 8.7190 8.7190 11.0565 11.0565 13.9666 13.9666 14.9184 14.9184 16.3831 16.3831 k = 0.2130-0.1230 0.1739 ( 1479 PWs) bands (ev): -5.4548 -5.4548 -5.4333 -5.4333 -4.6327 -4.6327 -4.5954 -4.5954 -4.5560 -4.5560 -1.5414 -1.5414 6.8479 6.8479 8.1748 8.1748 8.6444 8.6444 10.8081 10.8081 13.8854 13.8854 15.1597 15.1597 16.4506 16.4506 k = 0.2222-0.1283 0.1814 ( 1479 PWs) bands (ev): -5.4566 -5.4566 -5.4330 -5.4330 -4.6356 -4.6356 -4.5954 -4.5954 -4.5543 -4.5543 -1.4713 -1.4713 6.7546 6.7546 8.1030 8.1030 8.5703 8.5703 10.5612 10.5612 13.8068 13.8068 15.4047 15.4047 16.5216 16.5216 k = 0.2315-0.1336 0.1890 ( 1479 PWs) bands (ev): -5.4586 -5.4586 -5.4327 -5.4327 -4.6385 -4.6385 -4.5954 -4.5954 -4.5526 -4.5526 -1.3982 -1.3982 6.6635 6.6635 8.0321 8.0321 8.4971 8.4971 10.3165 10.3165 13.7308 13.7308 15.6527 15.6527 16.5958 16.5958 k = 0.2407-0.1390 0.1966 ( 1487 PWs) bands (ev): -5.4606 -5.4606 -5.4324 -5.4324 -4.6414 -4.6414 -4.5954 -4.5954 -4.5508 -4.5508 -1.3222 -1.3222 6.5745 6.5745 7.9621 7.9621 8.4249 8.4249 10.0746 10.0746 13.6574 13.6574 15.9029 15.9029 16.6734 16.6734 k = 0.2500-0.1443 0.2041 ( 1491 PWs) bands (ev): -5.4628 -5.4628 -5.4321 -5.4321 -4.6443 -4.6443 -4.5955 -4.5955 -4.5490 -4.5490 -1.2434 -1.2434 6.4873 6.4873 7.8932 7.8932 8.3539 8.3539 9.8362 9.8362 13.5865 13.5865 16.1543 16.1543 16.7546 16.7546 k = 0.2593-0.1497 0.2117 ( 1487 PWs) bands (ev): -5.4650 -5.4650 -5.4317 -5.4317 -4.6472 -4.6472 -4.5956 -4.5956 -4.5471 -4.5471 -1.1619 -1.1619 6.4018 6.4018 7.8256 7.8256 8.2843 8.2843 9.6017 9.6017 13.5183 13.5183 16.4055 16.4055 16.8402 16.8402 k = 0.2685-0.1550 0.2192 ( 1487 PWs) bands (ev): -5.4673 -5.4673 -5.4314 -5.4314 -4.6501 -4.6501 -4.5956 -4.5956 -4.5453 -4.5453 -1.0777 -1.0777 6.3177 6.3177 7.7595 7.7595 8.2162 8.2162 9.3716 9.3716 13.4526 13.4526 16.6523 16.6523 16.9336 16.9336 k = 0.2778-0.1604 0.2268 ( 1487 PWs) bands (ev): -5.4696 -5.4696 -5.4311 -5.4311 -4.6530 -4.6530 -4.5957 -4.5957 -4.5434 -4.5434 -0.9909 -0.9909 6.2348 6.2348 7.6950 7.6950 8.1498 8.1498 9.1464 9.1464 13.3896 13.3896 16.8784 16.8784 17.0505 17.0505 k = 0.2870-0.1657 0.2344 ( 1487 PWs) bands (ev): -5.4721 -5.4721 -5.4308 -5.4308 -4.6558 -4.6558 -4.5958 -4.5958 -4.5415 -4.5415 -0.9017 -0.9017 6.1527 6.1527 7.6322 7.6322 8.0851 8.0851 8.9266 8.9266 13.3292 13.3292 17.0381 17.0381 17.2360 17.2360 k = 0.2963-0.1711 0.2419 ( 1491 PWs) bands (ev): -5.4745 -5.4745 -5.4305 -5.4305 -4.6585 -4.6585 -4.5958 -4.5958 -4.5396 -4.5396 -0.8101 -0.8101 6.0712 6.0712 7.5712 7.5712 8.0224 8.0224 8.7129 8.7129 13.2713 13.2713 17.1475 17.1475 17.4732 17.4732 k = 0.3056-0.1764 0.2495 ( 1491 PWs) bands (ev): -5.4770 -5.4770 -5.4302 -5.4302 -4.6611 -4.6611 -4.5959 -4.5959 -4.5377 -4.5377 -0.7163 -0.7163 5.9897 5.9897 7.5123 7.5123 7.9618 7.9618 8.5057 8.5057 13.2161 13.2161 17.2451 17.2451 17.7227 17.7227 k = 0.3148-0.1818 0.2570 ( 1487 PWs) bands (ev): -5.4795 -5.4795 -5.4299 -5.4299 -4.6637 -4.6637 -4.5960 -4.5960 -4.5359 -4.5359 -0.6205 -0.6205 5.9079 5.9079 7.4553 7.4553 7.9033 7.9033 8.3058 8.3058 13.1634 13.1634 17.3400 17.3400 17.9139 17.9139 k = 0.3241-0.1871 0.2646 ( 1479 PWs) bands (ev): -5.4821 -5.4821 -5.4296 -5.4296 -4.6661 -4.6661 -4.5961 -4.5961 -4.5340 -4.5340 -0.5228 -0.5228 5.8254 5.8254 7.4006 7.4006 7.8471 7.8471 8.1138 8.1138 13.1133 13.1133 17.4340 17.4340 18.0141 18.0141 k = 0.3333-0.1925 0.2722 ( 1479 PWs) bands (ev): -5.4846 -5.4846 -5.4293 -5.4293 -4.6685 -4.6685 -4.5961 -4.5961 -4.5322 -4.5322 -0.4235 -0.4235 5.7417 5.7417 7.3481 7.3481 7.7933 7.7933 7.9304 7.9304 13.0659 13.0659 17.5278 17.5278 18.1150 18.1150 k = 0.3426-0.1978 0.2797 ( 1479 PWs) bands (ev): -5.4871 -5.4871 -5.4290 -5.4290 -4.6708 -4.6708 -4.5962 -4.5962 -4.5304 -4.5304 -0.3229 -0.3229 5.6562 5.6562 7.2979 7.2979 7.7419 7.7419 7.7564 7.7564 13.0210 13.0210 17.6213 17.6213 18.2162 18.2162 k = 0.3519-0.2031 0.2873 ( 1487 PWs) bands (ev): -5.4896 -5.4896 -5.4287 -5.4287 -4.6729 -4.6729 -4.5963 -4.5963 -4.5287 -4.5287 -0.2212 -0.2212 5.5687 5.5687 7.2502 7.2502 7.5926 7.5926 7.6930 7.6930 12.9787 12.9787 17.7141 17.7141 18.3174 18.3174 k = 0.3611-0.2085 0.2948 ( 1487 PWs) bands (ev): -5.4920 -5.4920 -5.4285 -5.4285 -4.6749 -4.6749 -4.5964 -4.5964 -4.5271 -4.5271 -0.1188 -0.1188 5.4787 5.4787 7.2049 7.2049 7.4396 7.4396 7.6467 7.6467 12.9390 12.9390 17.8060 17.8060 18.4180 18.4180 k = 0.3704-0.2138 0.3024 ( 1495 PWs) bands (ev): -5.4944 -5.4944 -5.4282 -5.4282 -4.6768 -4.6768 -4.5964 -4.5964 -4.5255 -4.5255 -0.0162 -0.0162 5.3862 5.3862 7.1620 7.1620 7.2982 7.2982 7.6031 7.6031 12.9018 12.9018 17.8966 17.8966 18.5177 18.5177 k = 0.3796-0.2192 0.3100 ( 1488 PWs) bands (ev): -5.4966 -5.4966 -5.4280 -5.4280 -4.6785 -4.6785 -4.5965 -4.5965 -4.5240 -4.5240 0.0862 0.0862 5.2912 5.2912 7.1206 7.1206 7.1697 7.1697 7.5622 7.5622 12.8673 12.8673 17.9854 17.9854 18.6159 18.6159 k = 0.3889-0.2245 0.3175 ( 1496 PWs) bands (ev): -5.4988 -5.4988 -5.4278 -5.4278 -4.6801 -4.6801 -4.5966 -4.5966 -4.5225 -4.5225 0.1879 0.1879 5.1941 5.1941 7.0466 7.0466 7.0884 7.0884 7.5241 7.5241 12.8353 12.8353 18.0718 18.0718 18.7119 18.7119 k = 0.3981-0.2299 0.3251 ( 1496 PWs) bands (ev): -5.5009 -5.5009 -5.4276 -5.4276 -4.6816 -4.6816 -4.5966 -4.5966 -4.5212 -4.5212 0.2881 0.2881 5.0956 5.0956 6.9424 6.9424 7.0523 7.0523 7.4889 7.4889 12.8058 12.8058 18.1553 18.1553 18.8053 18.8053 k = 0.4074-0.2352 0.3326 ( 1496 PWs) bands (ev): -5.5028 -5.5028 -5.4274 -5.4274 -4.6830 -4.6830 -4.5967 -4.5967 -4.5199 -4.5199 0.3860 0.3860 4.9966 4.9966 6.8485 6.8485 7.0203 7.0203 7.4566 7.4566 12.7790 12.7790 18.2351 18.2351 18.8951 18.8951 k = 0.4167-0.2406 0.3402 ( 1488 PWs) bands (ev): -5.5046 -5.5046 -5.4272 -5.4272 -4.6842 -4.6842 -4.5967 -4.5967 -4.5187 -4.5187 0.4808 0.4808 4.8984 4.8984 6.7659 6.7659 6.9915 6.9915 7.4272 7.4272 12.7547 12.7547 18.3106 18.3106 18.9806 18.9806 k = 0.4259-0.2459 0.3478 ( 1488 PWs) bands (ev): -5.5062 -5.5062 -5.4271 -5.4271 -4.6853 -4.6853 -4.5968 -4.5968 -4.5177 -4.5177 0.5714 0.5714 4.8026 4.8026 6.6940 6.6940 6.9656 6.9656 7.4008 7.4008 12.7330 12.7330 18.3811 18.3811 19.0610 19.0610 k = 0.4352-0.2513 0.3553 ( 1500 PWs) bands (ev): -5.5077 -5.5077 -5.4270 -5.4270 -4.6862 -4.6862 -4.5968 -4.5968 -4.5168 -4.5168 0.6565 0.6565 4.7110 4.7110 6.6325 6.6325 6.9427 6.9427 7.3774 7.3774 12.7138 12.7138 18.4458 18.4458 19.1352 19.1352 k = 0.4444-0.2566 0.3629 ( 1504 PWs) bands (ev): -5.5090 -5.5090 -5.4268 -5.4268 -4.6870 -4.6870 -4.5969 -4.5969 -4.5159 -4.5159 0.7349 0.7349 4.6256 4.6256 6.5806 6.5806 6.9228 6.9228 7.3571 7.3571 12.6972 12.6972 18.5039 18.5039 19.2024 19.2024 k = 0.4537-0.2619 0.3704 ( 1504 PWs) bands (ev): -5.5101 -5.5101 -5.4267 -5.4267 -4.6877 -4.6877 -4.5969 -4.5969 -4.5152 -4.5152 0.8050 0.8050 4.5485 4.5485 6.5378 6.5378 6.9059 6.9059 7.3398 7.3398 12.6831 12.6831 18.5547 18.5547 19.2614 19.2614 k = 0.4630-0.2673 0.3780 ( 1504 PWs) bands (ev): -5.5110 -5.5110 -5.4267 -5.4267 -4.6883 -4.6883 -4.5969 -4.5969 -4.5146 -4.5146 0.8653 0.8653 4.4816 4.4816 6.5035 6.5035 6.8920 6.8920 7.3257 7.3257 12.6717 12.6717 18.5974 18.5974 19.3114 19.3114 k = 0.4722-0.2726 0.3856 ( 1508 PWs) bands (ev): -5.5118 -5.5118 -5.4266 -5.4266 -4.6887 -4.6887 -4.5969 -4.5969 -4.5142 -4.5142 0.9142 0.9142 4.4271 4.4271 6.4774 6.4774 6.8812 6.8812 7.3147 7.3147 12.6627 12.6627 18.6313 18.6313 19.3513 19.3513 k = 0.4815-0.2780 0.3931 ( 1516 PWs) bands (ev): -5.5123 -5.5123 -5.4266 -5.4266 -4.6891 -4.6891 -4.5969 -4.5969 -4.5139 -4.5139 0.9503 0.9503 4.3868 4.3868 6.4589 6.4589 6.8735 6.8735 7.3068 7.3068 12.6563 12.6563 18.6560 18.6560 19.3805 19.3805 k = 0.4907-0.2833 0.4007 ( 1524 PWs) bands (ev): -5.5126 -5.5126 -5.4265 -5.4265 -4.6892 -4.6892 -4.5970 -4.5970 -4.5137 -4.5137 0.9725 0.9725 4.3619 4.3619 6.4480 6.4480 6.8689 6.8689 7.3021 7.3021 12.6525 12.6525 18.6710 18.6710 19.3983 19.3983 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -5.5127 -5.5127 -5.4265 -5.4265 -4.6893 -4.6893 -4.5970 -4.5970 -4.5136 -4.5136 0.9800 0.9800 4.3535 4.3535 6.4444 6.4444 6.8673 6.8673 7.3005 7.3005 12.6512 12.6512 18.6760 18.6760 19.4042 19.4042 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -5.5127 -5.5127 -5.4265 -5.4265 -4.6893 -4.6893 -4.5970 -4.5970 -4.5136 -4.5136 0.9800 0.9800 4.3535 4.3535 6.4444 6.4444 6.8673 6.8673 7.3005 7.3005 12.6512 12.6512 18.6760 18.6760 19.4042 19.4042 k = 0.5000-0.2780 0.4158 ( 1524 PWs) bands (ev): -5.5126 -5.5126 -5.4265 -5.4265 -4.6893 -4.6893 -4.5970 -4.5970 -4.5137 -4.5137 0.9804 0.9804 4.3551 4.3551 6.4022 6.4022 6.8937 6.8937 7.3168 7.3168 12.6577 12.6577 18.6660 18.6660 19.3923 19.3923 k = 0.5000-0.2673 0.4234 ( 1516 PWs) bands (ev): -5.5124 -5.5124 -5.4266 -5.4266 -4.6891 -4.6891 -4.5970 -4.5970 -4.5138 -4.5138 0.9817 0.9817 4.3598 4.3598 6.3032 6.3032 6.9402 6.9402 7.3709 7.3709 12.6771 12.6771 18.6338 18.6338 19.3602 19.3602 k = 0.5000-0.2566 0.4309 ( 1512 PWs) bands (ev): -5.5120 -5.5120 -5.4267 -5.4267 -4.6889 -4.6889 -4.5971 -4.5971 -4.5141 -4.5141 0.9839 0.9839 4.3677 4.3677 6.1812 6.1812 6.9682 6.9682 7.4676 7.4676 12.7092 12.7092 18.5744 18.5744 19.3176 19.3176 k = 0.5000-0.2459 0.4385 ( 1512 PWs) bands (ev): -5.5115 -5.5115 -5.4269 -5.4269 -4.6885 -4.6885 -4.5973 -4.5973 -4.5145 -4.5145 0.9868 0.9868 4.3787 4.3787 6.0515 6.0515 6.9703 6.9703 7.5994 7.5994 12.7537 12.7537 18.4819 18.4819 19.2764 19.2764 k = 0.5000-0.2352 0.4460 ( 1498 PWs) bands (ev): -5.5108 -5.5108 -5.4270 -5.4270 -4.6881 -4.6881 -4.5975 -4.5975 -4.5150 -4.5150 0.9906 0.9906 4.3927 4.3927 5.9200 5.9200 6.9530 6.9530 7.7544 7.7544 12.8103 12.8103 18.3534 18.3534 19.2457 19.2457 k = 0.5000-0.2245 0.4536 ( 1498 PWs) bands (ev): -5.5099 -5.5099 -5.4273 -5.4273 -4.6876 -4.6876 -4.5977 -4.5977 -4.5157 -4.5157 0.9951 0.9951 4.4099 4.4099 5.7898 5.7898 6.9222 6.9222 7.9240 7.9240 12.8784 12.8784 18.1913 18.1913 19.2290 19.2290 k = 0.5000-0.2138 0.4612 ( 1498 PWs) bands (ev): -5.5090 -5.5090 -5.4276 -5.4276 -4.6870 -4.6870 -4.5980 -4.5980 -4.5164 -4.5164 1.0004 1.0004 4.4301 4.4301 5.6622 5.6622 6.8816 6.8816 8.1036 8.1036 12.9577 12.9577 18.0013 18.0013 19.2255 19.2255 k = 0.5000-0.2031 0.4687 ( 1498 PWs) bands (ev): -5.5079 -5.5079 -5.4279 -5.4279 -4.6864 -4.6864 -4.5982 -4.5982 -4.5172 -4.5172 1.0064 1.0064 4.4533 4.4533 5.5383 5.5383 6.8332 6.8332 8.2909 8.2909 13.0474 13.0474 17.7897 17.7897 19.2326 19.2326 k = 0.5000-0.1925 0.4763 ( 1508 PWs) bands (ev): -5.5067 -5.5067 -5.4283 -5.4283 -4.6856 -4.6856 -4.5986 -4.5986 -4.5181 -4.5181 1.0130 1.0130 4.4794 4.4794 5.4187 5.4187 6.7785 6.7785 8.4844 8.4844 13.1471 13.1471 17.5619 17.5619 19.2476 19.2476 k = 0.5000-0.1818 0.4838 ( 1504 PWs) bands (ev): -5.5054 -5.5054 -5.4286 -5.4286 -4.6849 -4.6849 -4.5989 -4.5989 -4.5191 -4.5191 1.0201 1.0201 4.5084 4.5084 5.3039 5.3039 6.7186 6.7186 8.6832 8.6832 13.2562 13.2562 17.3220 17.3220 19.2673 19.2673 k = 0.5000-0.1711 0.4914 ( 1504 PWs) bands (ev): -5.5040 -5.5040 -5.4291 -5.4291 -4.6840 -4.6840 -4.5992 -4.5992 -4.5201 -4.5201 1.0278 1.0278 4.5401 4.5401 5.1942 5.1942 6.6542 6.6542 8.8866 8.8866 13.3741 13.3741 17.0731 17.0731 19.2855 19.2855 k = 0.5000-0.1604 0.4990 ( 1496 PWs) bands (ev): -5.5026 -5.5026 -5.4295 -5.4295 -4.6831 -4.6831 -4.5996 -4.5996 -4.5212 -4.5212 1.0358 1.0358 4.5742 4.5742 5.0903 5.0903 6.5862 6.5862 9.0943 9.0943 13.5004 13.5004 16.8178 16.8178 19.2780 19.2780 k = 0.5000-0.1497 0.5065 ( 1496 PWs) bands (ev): -5.5011 -5.5011 -5.4300 -5.4300 -4.6822 -4.6822 -4.5999 -4.5999 -4.5224 -4.5224 1.0442 1.0442 4.6103 4.6103 4.9927 4.9927 6.5151 6.5151 9.3059 9.3059 13.6343 13.6343 16.5578 16.5578 19.1690 19.1690 k = 0.5000-0.1390 0.5141 ( 1494 PWs) bands (ev): -5.4996 -5.4996 -5.4306 -5.4306 -4.6813 -4.6813 -4.6003 -4.6003 -4.5235 -4.5235 1.0528 1.0528 4.6469 4.6469 4.9032 4.9032 6.4416 6.4416 9.5210 9.5210 13.7755 13.7755 16.2947 16.2947 18.9731 18.9731 k = 0.5000-0.1283 0.5217 ( 1494 PWs) bands (ev): -5.4980 -5.4980 -5.4311 -5.4311 -4.6804 -4.6804 -4.6006 -4.6006 -4.5247 -4.5247 1.0615 1.0615 4.6780 4.6780 4.8279 4.8279 6.3660 6.3660 9.7394 9.7394 13.9235 13.9235 16.0297 16.0297 18.7547 18.7547 k = 0.5000-0.1176 0.5292 ( 1494 PWs) bands (ev): -5.4965 -5.4965 -5.4317 -5.4317 -4.6794 -4.6794 -4.6009 -4.6009 -4.5259 -4.5259 1.0701 1.0701 4.6761 4.6761 4.7944 4.7944 6.2890 6.2890 9.9607 9.9607 14.0779 14.0779 15.7638 15.7638 18.5301 18.5301 k = 0.5000-0.1069 0.5368 ( 1490 PWs) bands (ev): -5.4950 -5.4950 -5.4322 -5.4322 -4.6785 -4.6785 -4.6012 -4.6012 -4.5270 -4.5270 1.0787 1.0787 4.6250 4.6250 4.8190 4.8190 6.2109 6.2109 10.1845 10.1845 14.2381 14.2381 15.4980 15.4980 18.3036 18.3036 k = 0.5000-0.0962 0.5443 ( 1494 PWs) bands (ev): -5.4935 -5.4935 -5.4328 -5.4328 -4.6777 -4.6777 -4.6015 -4.6015 -4.5281 -4.5281 1.0870 1.0870 4.5630 4.5630 4.8637 4.8637 6.1321 6.1321 10.4105 10.4105 14.4037 14.4037 15.2334 15.2334 18.0768 18.0768 k = 0.5000-0.0855 0.5519 ( 1496 PWs) bands (ev): -5.4921 -5.4921 -5.4334 -5.4334 -4.6768 -4.6768 -4.6018 -4.6018 -4.5292 -4.5292 1.0948 1.0948 4.5035 4.5035 4.9150 4.9150 6.0529 6.0529 10.6379 10.6379 14.5732 14.5732 14.9721 14.9721 17.8507 17.8507 k = 0.5000-0.0748 0.5595 ( 1496 PWs) bands (ev): -5.4908 -5.4908 -5.4339 -5.4339 -4.6761 -4.6761 -4.6020 -4.6020 -4.5301 -4.5301 1.1022 1.1022 4.4494 4.4494 4.9701 4.9701 5.9738 5.9738 10.8660 10.8660 14.6857 14.6857 14.7757 14.7757 17.6258 17.6258 k = 0.5000-0.0642 0.5670 ( 1496 PWs) bands (ev): -5.4896 -5.4896 -5.4344 -5.4344 -4.6754 -4.6754 -4.6022 -4.6022 -4.5310 -4.5310 1.1088 1.1088 4.4017 4.4017 5.0280 5.0280 5.8951 5.8951 11.0935 11.0935 14.4490 14.4490 14.9378 14.9378 17.4025 17.4025 k = 0.5000-0.0535 0.5746 ( 1496 PWs) bands (ev): -5.4886 -5.4886 -5.4348 -5.4348 -4.6747 -4.6747 -4.6024 -4.6024 -4.5318 -4.5318 1.1147 1.1147 4.3608 4.3608 5.0884 5.0884 5.8170 5.8170 11.3185 11.3185 14.2012 14.2012 15.1220 15.1220 17.1813 17.1813 k = 0.5000-0.0428 0.5821 ( 1496 PWs) bands (ev): -5.4877 -5.4877 -5.4352 -5.4352 -4.6742 -4.6742 -4.6025 -4.6025 -4.5325 -4.5325 1.1197 1.1197 4.3271 4.3271 5.1509 5.1509 5.7401 5.7401 11.5374 11.5374 13.9628 13.9628 15.3113 15.3113 16.9624 16.9624 k = 0.5000-0.0321 0.5897 ( 1488 PWs) bands (ev): -5.4870 -5.4870 -5.4355 -5.4355 -4.6738 -4.6738 -4.6026 -4.6026 -4.5330 -4.5330 1.1237 1.1237 4.3007 4.3007 5.2148 5.2148 5.6648 5.6648 11.7440 11.7440 13.7408 13.7408 15.5047 15.5047 16.7461 16.7461 k = 0.5000-0.0214 0.5973 ( 1484 PWs) bands (ev): -5.4864 -5.4864 -5.4358 -5.4358 -4.6735 -4.6735 -4.6027 -4.6027 -4.5334 -4.5334 1.1266 1.1266 4.2817 4.2817 5.2789 5.2789 5.5925 5.5925 11.9259 11.9259 13.5477 13.5477 15.7015 15.7015 16.5329 16.5329 k = 0.5000-0.0107 0.6048 ( 1480 PWs) bands (ev): -5.4861 -5.4861 -5.4359 -5.4359 -4.6733 -4.6733 -4.6027 -4.6027 -4.5336 -4.5336 1.1284 1.1284 4.2703 4.2703 5.3391 5.3391 5.5274 5.5274 12.0600 12.0600 13.4070 13.4070 15.9002 15.9002 16.3245 16.3245 k = 0.5000 0.0000 0.6124 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4360 -5.4360 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1290 1.1290 4.2665 4.2665 5.3724 5.3724 5.4924 5.4924 12.1114 12.1114 13.3533 13.3533 16.0623 16.0623 16.1591 16.1591 k = 0.5000 0.0000 0.6124 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4360 -5.4360 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1290 1.1290 4.2665 4.2665 5.3724 5.3724 5.4924 5.4924 12.1114 12.1114 13.3533 13.3533 16.0623 16.0623 16.1591 16.1591 k = 0.4938 0.0108 0.6124 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4359 -5.4359 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1275 1.1275 4.2631 4.2631 5.3573 5.3573 5.5172 5.5172 12.0862 12.0862 13.3770 13.3770 15.9679 15.9679 16.2596 16.2596 k = 0.4875 0.0217 0.6124 ( 1480 PWs) bands (ev): -5.4861 -5.4861 -5.4359 -5.4359 -4.6733 -4.6733 -4.6027 -4.6027 -4.5336 -4.5336 1.1233 1.1233 4.2537 4.2537 5.3238 5.3238 5.5793 5.5793 12.0140 12.0140 13.4450 13.4450 15.8472 15.8472 16.3986 16.3986 k = 0.4813 0.0325 0.6124 ( 1490 PWs) bands (ev): -5.4862 -5.4862 -5.4358 -5.4358 -4.6733 -4.6733 -4.6027 -4.6027 -4.5335 -4.5335 1.1170 1.1170 4.2391 4.2391 5.2855 5.2855 5.6631 5.6631 11.9045 11.9045 13.5476 13.5476 15.7337 15.7337 16.5423 16.5423 k = 0.4750 0.0433 0.6124 ( 1495 PWs) bands (ev): -5.4863 -5.4863 -5.4357 -5.4357 -4.6732 -4.6732 -4.6027 -4.6027 -4.5334 -4.5334 1.1089 1.1089 4.2206 4.2206 5.2469 5.2469 5.7625 5.7625 11.7685 11.7685 13.6745 13.6745 15.6293 15.6293 16.6887 16.6887 k = 0.4688 0.0541 0.6124 ( 1495 PWs) bands (ev): -5.4864 -5.4864 -5.4356 -5.4356 -4.6732 -4.6732 -4.6028 -4.6028 -4.5332 -4.5332 1.0995 1.0995 4.1995 4.1995 5.2097 5.2097 5.8743 5.8743 11.6142 11.6142 13.8175 13.8175 15.5342 15.5342 16.8372 16.8372 k = 0.4625 0.0650 0.6124 ( 1493 PWs) bands (ev): -5.4866 -5.4866 -5.4354 -5.4354 -4.6732 -4.6732 -4.6028 -4.6028 -4.5330 -4.5330 1.0891 1.0891 4.1768 4.1768 5.1742 5.1742 5.9963 5.9963 11.4473 11.4473 13.9710 13.9710 15.4488 15.4488 16.9875 16.9875 k = 0.4562 0.0758 0.6124 ( 1495 PWs) bands (ev): -5.4868 -5.4868 -5.4353 -5.4353 -4.6732 -4.6732 -4.6028 -4.6028 -4.5328 -4.5328 1.0782 1.0782 4.1534 4.1534 5.1407 5.1407 6.1268 6.1268 11.2716 11.2716 14.1309 14.1309 15.3733 15.3733 17.1392 17.1392 k = 0.4500 0.0866 0.6124 ( 1497 PWs) bands (ev): -5.4870 -5.4870 -5.4351 -5.4351 -4.6732 -4.6732 -4.6029 -4.6029 -4.5325 -4.5325 1.0670 1.0670 4.1300 4.1300 5.1095 5.1095 6.2644 6.2644 11.0900 11.0900 14.2937 14.2937 15.3089 15.3089 17.2920 17.2920 k = 0.4437 0.0974 0.6124 ( 1496 PWs) bands (ev): -5.4873 -5.4873 -5.4349 -5.4349 -4.6731 -4.6731 -4.6029 -4.6029 -4.5322 -4.5322 1.0559 1.0559 4.1072 4.1072 5.0806 5.0806 6.4079 6.4079 10.9046 10.9046 14.4550 14.4550 15.2577 15.2577 17.4454 17.4454 k = 0.4375 0.1083 0.6124 ( 1494 PWs) bands (ev): -5.4875 -5.4875 -5.4347 -5.4347 -4.6731 -4.6731 -4.6030 -4.6030 -4.5319 -4.5319 1.0449 1.0449 4.0853 4.0853 5.0540 5.0540 6.5560 6.5560 10.7171 10.7171 14.6076 14.6076 15.2255 15.2255 17.5988 17.5988 k = 0.4313 0.1191 0.6124 ( 1496 PWs) bands (ev): -5.4877 -5.4877 -5.4345 -5.4345 -4.6731 -4.6731 -4.6031 -4.6031 -4.5316 -4.5316 1.0345 1.0345 4.0648 4.0648 5.0299 5.0299 6.7075 6.7075 10.5292 10.5292 14.7373 14.7373 15.2250 15.2250 17.7512 17.7512 k = 0.4250 0.1299 0.6124 ( 1494 PWs) bands (ev): -5.4880 -5.4880 -5.4343 -5.4343 -4.6730 -4.6730 -4.6031 -4.6031 -4.5314 -4.5314 1.0247 1.0247 4.0460 4.0460 5.0083 5.0083 6.8612 6.8612 10.3424 10.3424 14.8225 14.8225 15.2765 15.2765 17.9006 17.9006 k = 0.4188 0.1407 0.6124 ( 1494 PWs) bands (ev): -5.4882 -5.4882 -5.4342 -5.4342 -4.6730 -4.6730 -4.6032 -4.6032 -4.5311 -4.5311 1.0156 1.0156 4.0289 4.0289 4.9891 4.9891 7.0155 7.0155 10.1585 10.1585 14.8568 14.8568 15.3850 15.3850 18.0411 18.0411 k = 0.4125 0.1516 0.6124 ( 1496 PWs) bands (ev): -5.4884 -5.4884 -5.4340 -5.4340 -4.6730 -4.6730 -4.6033 -4.6033 -4.5308 -4.5308 1.0076 1.0076 4.0139 4.0139 4.9724 4.9724 7.1683 7.1683 9.9797 9.9797 14.8602 14.8602 15.5285 15.5285 18.1334 18.1334 k = 0.4062 0.1624 0.6124 ( 1496 PWs) bands (ev): -5.4886 -5.4886 -5.4339 -5.4339 -4.6729 -4.6729 -4.6033 -4.6033 -4.5306 -4.5306 1.0006 1.0006 4.0010 4.0010 4.9583 4.9583 7.3170 7.3170 9.8088 9.8088 14.8515 14.8515 15.6860 15.6860 18.0420 18.0420 k = 0.4000 0.1732 0.6124 ( 1496 PWs) bands (ev): -5.4887 -5.4887 -5.4338 -5.4338 -4.6729 -4.6729 -4.6034 -4.6034 -4.5304 -4.5304 0.9947 0.9947 3.9903 3.9903 4.9467 4.9467 7.4575 7.4575 9.6501 9.6501 14.8395 14.8395 15.8448 15.8448 17.8813 17.8813 k = 0.3937 0.1840 0.6124 ( 1494 PWs) bands (ev): -5.4888 -5.4888 -5.4337 -5.4337 -4.6729 -4.6729 -4.6034 -4.6034 -4.5303 -4.5303 0.9901 0.9901 3.9819 3.9819 4.9377 4.9377 7.5839 7.5839 9.5094 9.5094 14.8283 14.8283 15.9947 15.9947 17.7246 17.7246 k = 0.3875 0.1949 0.6124 ( 1491 PWs) bands (ev): -5.4889 -5.4889 -5.4336 -5.4336 -4.6729 -4.6729 -4.6035 -4.6035 -4.5302 -4.5302 0.9867 0.9867 3.9759 3.9759 4.9313 4.9313 7.6875 7.6875 9.3955 9.3955 14.8196 14.8196 16.1241 16.1241 17.5899 17.5899 k = 0.3812 0.2057 0.6124 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4336 -5.4336 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9847 0.9847 3.9723 3.9723 4.9274 4.9274 7.7572 7.7572 9.3197 9.3197 14.8141 14.8141 16.2157 16.2157 17.4949 17.4949 k = 0.3750 0.2165 0.6124 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.3750 0.2165 0.6124 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.3685 0.2128 0.6018 ( 1494 PWs) bands (ev): -5.4870 -5.4870 -5.4342 -5.4342 -4.6713 -4.6713 -4.6040 -4.6040 -4.5313 -4.5313 0.9633 0.9633 3.8849 3.8849 4.9845 4.9845 7.8554 7.8554 9.3910 9.3910 15.0013 15.0013 16.0794 16.0794 17.3556 17.3556 k = 0.3621 0.2090 0.5913 ( 1500 PWs) bands (ev): -5.4850 -5.4850 -5.4348 -5.4348 -4.6697 -4.6697 -4.6045 -4.6045 -4.5326 -4.5326 0.9371 0.9371 3.8087 3.8087 5.0457 5.0457 7.9319 7.9319 9.4883 9.4883 15.1831 15.1831 15.9137 15.9137 17.2630 17.2630 k = 0.3556 0.2053 0.5807 ( 1500 PWs) bands (ev): -5.4831 -5.4831 -5.4354 -5.4354 -4.6680 -4.6680 -4.6050 -4.6050 -4.5338 -4.5338 0.9048 0.9048 3.7433 3.7433 5.1097 5.1097 8.0114 8.0114 9.5848 9.5848 15.3431 15.3431 15.7613 15.7613 17.1879 17.1879 k = 0.3491 0.2016 0.5701 ( 1500 PWs) bands (ev): -5.4811 -5.4811 -5.4360 -5.4360 -4.6663 -4.6663 -4.6054 -4.6054 -4.5350 -4.5350 0.8662 0.8662 3.6889 3.6889 5.1763 5.1763 8.0939 8.0939 9.6808 9.6808 15.4224 15.4224 15.6724 15.6724 17.1389 17.1389 k = 0.3427 0.1978 0.5596 ( 1500 PWs) bands (ev): -5.4791 -5.4791 -5.4366 -5.4366 -4.6647 -4.6647 -4.6058 -4.6058 -4.5361 -4.5361 0.8210 0.8210 3.6460 3.6460 5.2455 5.2455 8.1792 8.1792 9.7766 9.7766 15.3352 15.3352 15.7206 15.7206 17.1283 17.1283 k = 0.3362 0.1941 0.5490 ( 1492 PWs) bands (ev): -5.4772 -5.4772 -5.4372 -5.4372 -4.6630 -4.6630 -4.6062 -4.6062 -4.5372 -4.5372 0.7694 0.7694 3.6147 3.6147 5.3172 5.3172 8.2674 8.2674 9.8725 9.8725 15.1875 15.1875 15.7875 15.7875 17.1685 17.1685 k = 0.3297 0.1904 0.5385 ( 1494 PWs) bands (ev): -5.4754 -5.4754 -5.4378 -5.4378 -4.6613 -4.6613 -4.6065 -4.6065 -4.5383 -4.5383 0.7113 0.7113 3.5948 3.5948 5.3914 5.3914 8.3582 8.3582 9.9687 9.9687 15.0302 15.0302 15.8163 15.8163 17.2653 17.2653 k = 0.3233 0.1866 0.5279 ( 1500 PWs) bands (ev): -5.4735 -5.4735 -5.4383 -5.4383 -4.6596 -4.6596 -4.6068 -4.6068 -4.5394 -4.5394 0.6472 0.6472 3.5861 3.5861 5.4681 5.4681 8.4515 8.4515 10.0653 10.0653 14.8716 14.8716 15.8031 15.8031 17.4133 17.4133 k = 0.3168 0.1829 0.5173 ( 1500 PWs) bands (ev): -5.4718 -5.4718 -5.4388 -5.4388 -4.6580 -4.6580 -4.6070 -4.6070 -4.5404 -4.5404 0.5776 0.5776 3.5883 3.5883 5.5471 5.5471 8.5473 8.5473 10.1627 10.1627 14.7142 14.7142 15.7574 15.7574 17.4976 17.4976 k = 0.3103 0.1792 0.5068 ( 1500 PWs) bands (ev): -5.4701 -5.4701 -5.4392 -5.4392 -4.6563 -4.6563 -4.6071 -4.6071 -4.5414 -4.5414 0.5030 0.5030 3.6008 3.6008 5.6284 5.6284 8.6453 8.6453 10.2610 10.2610 14.5589 14.5589 15.6895 15.6895 17.3676 17.3676 k = 0.3039 0.1754 0.4962 ( 1500 PWs) bands (ev): -5.4684 -5.4684 -5.4396 -5.4396 -4.6547 -4.6547 -4.6072 -4.6072 -4.5424 -4.5424 0.4240 0.4240 3.6232 3.6232 5.7120 5.7120 8.7453 8.7453 10.3604 10.3604 14.4063 14.4063 15.6075 15.6075 17.2378 17.2378 k = 0.2974 0.1717 0.4857 ( 1500 PWs) bands (ev): -5.4668 -5.4668 -5.4400 -5.4400 -4.6531 -4.6531 -4.6072 -4.6072 -4.5433 -4.5433 0.3413 0.3413 3.6547 3.6547 5.7977 5.7977 8.8473 8.8473 10.4610 10.4610 14.2568 14.2568 15.5166 15.5166 17.1106 17.1106 k = 0.2909 0.1680 0.4751 ( 1496 PWs) bands (ev): -5.4653 -5.4653 -5.4403 -5.4403 -4.6516 -4.6516 -4.6071 -4.6071 -4.5442 -4.5442 0.2556 0.2556 3.6949 3.6949 5.8855 5.8855 8.9508 8.9508 10.5630 10.5630 14.1107 14.1107 15.4203 15.4203 16.9863 16.9863 k = 0.2845 0.1642 0.4646 ( 1496 PWs) bands (ev): -5.4639 -5.4639 -5.4405 -5.4405 -4.6501 -4.6501 -4.6070 -4.6070 -4.5450 -4.5450 0.1674 0.1674 3.7431 3.7431 5.9754 5.9754 9.0558 9.0558 10.6664 10.6664 13.9686 13.9686 15.3206 15.3206 16.8649 16.8649 k = 0.2780 0.1605 0.4540 ( 1494 PWs) bands (ev): -5.4626 -5.4626 -5.4407 -5.4407 -4.6486 -4.6486 -4.6068 -4.6068 -4.5458 -4.5458 0.0773 0.0773 3.7988 3.7988 6.0672 6.0672 9.1618 9.1618 10.7715 10.7715 13.8307 13.8307 15.2190 15.2190 16.7465 16.7465 k = 0.2716 0.1568 0.4434 ( 1490 PWs) bands (ev): -5.4613 -5.4613 -5.4408 -5.4408 -4.6472 -4.6472 -4.6065 -4.6065 -4.5466 -4.5466 -0.0141 -0.0141 3.8615 3.8615 6.1609 6.1609 9.2684 9.2684 10.8782 10.8782 13.6975 13.6975 15.1165 15.1165 16.6313 16.6313 k = 0.2651 0.1530 0.4329 ( 1490 PWs) bands (ev): -5.4601 -5.4601 -5.4408 -5.4408 -4.6458 -4.6458 -4.6062 -4.6062 -4.5474 -4.5474 -0.1063 -0.1063 3.9308 3.9308 6.2564 6.2564 9.3754 9.3754 10.9867 10.9867 13.5695 13.5695 15.0137 15.0137 16.5194 16.5194 k = 0.2586 0.1493 0.4223 ( 1490 PWs) bands (ev): -5.4590 -5.4590 -5.4408 -5.4408 -4.6444 -4.6444 -4.6058 -4.6058 -4.5482 -4.5482 -0.1989 -0.1989 4.0062 4.0062 6.3535 6.3535 9.4821 9.4821 11.0970 11.0970 13.4472 13.4472 14.9110 14.9110 16.4108 16.4108 k = 0.2522 0.1456 0.4118 ( 1490 PWs) bands (ev): -5.4580 -5.4580 -5.4407 -5.4407 -4.6431 -4.6431 -4.6053 -4.6053 -4.5489 -4.5489 -0.2915 -0.2915 4.0875 4.0875 6.4523 6.4523 9.5879 9.5879 11.2092 11.2092 13.3314 13.3314 14.8087 14.8087 16.3057 16.3057 k = 0.2457 0.1418 0.4012 ( 1494 PWs) bands (ev): -5.4571 -5.4571 -5.4406 -5.4406 -4.6418 -4.6418 -4.6048 -4.6048 -4.5497 -4.5497 -0.3838 -0.3838 4.1741 4.1741 6.5525 6.5525 9.6922 9.6922 11.3233 11.3233 13.2228 13.2228 14.7070 14.7070 16.2041 16.2041 k = 0.2392 0.1381 0.3907 ( 1494 PWs) bands (ev): -5.4562 -5.4562 -5.4404 -5.4404 -4.6405 -4.6405 -4.6043 -4.6043 -4.5504 -4.5504 -0.4754 -0.4754 4.2660 4.2660 6.6541 6.6541 9.7940 9.7940 11.4393 11.4393 13.1224 13.1224 14.6060 14.6060 16.1062 16.1062 k = 0.2328 0.1344 0.3801 ( 1494 PWs) bands (ev): -5.4554 -5.4554 -5.4401 -5.4401 -4.6392 -4.6392 -4.6038 -4.6038 -4.5512 -4.5512 -0.5661 -0.5661 4.3628 4.3628 6.7570 6.7570 9.8923 9.8923 11.5572 11.5572 13.0313 13.0313 14.5058 14.5058 16.0119 16.0119 k = 0.2263 0.1307 0.3695 ( 1494 PWs) bands (ev): -5.4546 -5.4546 -5.4398 -5.4398 -4.6379 -4.6379 -4.6032 -4.6032 -4.5519 -4.5519 -0.6556 -0.6556 4.4642 4.4642 6.8609 6.8609 9.9859 9.9859 11.6770 11.6770 12.9508 12.9508 14.4065 14.4065 15.9216 15.9216 k = 0.2198 0.1269 0.3590 ( 1494 PWs) bands (ev): -5.4539 -5.4539 -5.4395 -5.4395 -4.6366 -4.6366 -4.6026 -4.6026 -4.5527 -4.5527 -0.7438 -0.7438 4.5702 4.5702 6.9659 6.9659 10.0734 10.0734 11.7984 11.7984 12.8825 12.8825 14.3079 14.3079 15.8351 15.8351 k = 0.2134 0.1232 0.3484 ( 1490 PWs) bands (ev): -5.4532 -5.4532 -5.4392 -5.4392 -4.6353 -4.6353 -4.6020 -4.6020 -4.5534 -4.5534 -0.8304 -0.8304 4.6804 4.6804 7.0717 7.0717 10.1534 10.1534 11.9213 11.9213 12.8280 12.8280 14.2101 14.2101 15.7528 15.7528 k = 0.2069 0.1195 0.3379 ( 1494 PWs) bands (ev): -5.4525 -5.4525 -5.4389 -5.4389 -4.6340 -4.6340 -4.6015 -4.6015 -4.5542 -4.5542 -0.9154 -0.9154 4.7948 4.7948 7.1782 7.1782 10.2241 10.2241 12.0454 12.0454 12.7895 12.7895 14.1129 14.1129 15.6747 15.6747 k = 0.2004 0.1157 0.3273 ( 1484 PWs) bands (ev): -5.4519 -5.4519 -5.4385 -5.4385 -4.6326 -4.6326 -4.6009 -4.6009 -4.5550 -4.5550 -0.9984 -0.9984 4.9132 4.9132 7.2852 7.2852 10.2841 10.2841 12.1699 12.1699 12.7690 12.7690 14.0164 14.0164 15.6009 15.6009 k = 0.1940 0.1120 0.3167 ( 1488 PWs) bands (ev): -5.4512 -5.4512 -5.4382 -5.4382 -4.6313 -4.6313 -4.6004 -4.6004 -4.5558 -4.5558 -1.0795 -1.0795 5.0354 5.0354 7.3926 7.3926 10.3321 10.3321 12.2940 12.2940 12.7688 12.7688 13.9203 13.9203 15.5315 15.5315 k = 0.1875 0.1083 0.3062 ( 1492 PWs) bands (ev): -5.4506 -5.4506 -5.4379 -5.4379 -4.6299 -4.6299 -4.5999 -4.5999 -4.5566 -4.5566 -1.1585 -1.1585 5.1612 5.1612 7.5000 7.5000 10.3672 10.3672 12.4162 12.4162 12.7912 12.7912 13.8246 13.8246 15.4668 15.4668 k = 0.1810 0.1045 0.2956 ( 1498 PWs) bands (ev): -5.4500 -5.4500 -5.4376 -5.4376 -4.6285 -4.6285 -4.5994 -4.5994 -4.5574 -4.5574 -1.2354 -1.2354 5.2907 5.2907 7.6074 7.6074 10.3891 10.3891 12.5341 12.5341 12.8388 12.8388 13.7290 13.7290 15.4068 15.4068 k = 0.1746 0.1008 0.2851 ( 1496 PWs) bands (ev): -5.4493 -5.4493 -5.4374 -5.4374 -4.6271 -4.6271 -4.5989 -4.5989 -4.5582 -4.5582 -1.3099 -1.3099 5.4236 5.4236 7.7145 7.7145 10.3981 10.3981 12.6462 12.6462 12.9126 12.9126 13.6336 13.6336 15.3518 15.3518 k = 0.1681 0.0971 0.2745 ( 1492 PWs) bands (ev): -5.4487 -5.4487 -5.4371 -5.4371 -4.6256 -4.6256 -4.5985 -4.5985 -4.5591 -4.5591 -1.3821 -1.3821 5.5598 5.5598 7.8211 7.8211 10.3953 10.3953 12.7532 12.7532 13.0107 13.0107 13.5381 13.5381 15.3019 15.3019 k = 0.1616 0.0933 0.2640 ( 1492 PWs) bands (ev): -5.4481 -5.4481 -5.4369 -5.4369 -4.6241 -4.6241 -4.5981 -4.5981 -4.5599 -4.5599 -1.4519 -1.4519 5.6992 5.6992 7.9269 7.9269 10.3822 10.3822 12.8588 12.8588 13.1275 13.1275 13.4427 13.4427 15.2573 15.2573 k = 0.1552 0.0896 0.2534 ( 1492 PWs) bands (ev): -5.4474 -5.4474 -5.4367 -5.4367 -4.6227 -4.6227 -4.5978 -4.5978 -4.5608 -4.5608 -1.5193 -1.5193 5.8417 5.8417 8.0316 8.0316 10.3603 10.3603 12.9662 12.9662 13.2561 13.2561 13.3490 13.3490 15.2182 15.2182 k = 0.1487 0.0859 0.2428 ( 1490 PWs) bands (ev): -5.4468 -5.4468 -5.4366 -5.4366 -4.6212 -4.6212 -4.5975 -4.5975 -4.5616 -4.5616 -1.5841 -1.5841 5.9872 5.9872 8.1350 8.1350 10.3314 10.3314 13.0719 13.0719 13.2587 13.2587 13.3962 13.3962 15.1848 15.1848 k = 0.1422 0.0821 0.2323 ( 1478 PWs) bands (ev): -5.4462 -5.4462 -5.4364 -5.4364 -4.6197 -4.6197 -4.5972 -4.5972 -4.5625 -4.5625 -1.6463 -1.6463 6.1355 6.1355 8.2366 8.2366 10.2973 10.2973 13.1080 13.1080 13.2462 13.2462 13.5393 13.5393 15.1573 15.1573 k = 0.1358 0.0784 0.2217 ( 1474 PWs) bands (ev): -5.4455 -5.4455 -5.4363 -5.4363 -4.6182 -4.6182 -4.5970 -4.5970 -4.5634 -4.5634 -1.7059 -1.7059 6.2865 6.2865 8.3363 8.3363 10.2595 10.2595 13.0266 13.0266 13.3555 13.3555 13.6870 13.6870 15.1359 15.1359 k = 0.1293 0.0747 0.2112 ( 1478 PWs) bands (ev): -5.4449 -5.4449 -5.4363 -5.4363 -4.6167 -4.6167 -4.5968 -4.5968 -4.5642 -4.5642 -1.7629 -1.7629 6.4400 6.4400 8.4337 8.4337 10.2193 10.2193 12.9268 12.9268 13.4869 13.4869 13.8381 13.8381 15.1208 15.1208 k = 0.1228 0.0709 0.2006 ( 1478 PWs) bands (ev): -5.4443 -5.4443 -5.4363 -5.4363 -4.6152 -4.6152 -4.5967 -4.5967 -4.5651 -4.5651 -1.8172 -1.8172 6.5959 6.5959 8.5283 8.5283 10.1779 10.1779 12.8221 12.8221 13.6258 13.6258 13.9918 13.9918 15.1123 15.1123 k = 0.1164 0.0672 0.1900 ( 1478 PWs) bands (ev): -5.4437 -5.4437 -5.4362 -5.4362 -4.6137 -4.6137 -4.5966 -4.5966 -4.5659 -4.5659 -1.8688 -1.8688 6.7541 6.7541 8.6199 8.6199 10.1363 10.1363 12.7137 12.7137 13.7698 13.7698 14.1477 14.1477 15.1106 15.1106 k = 0.1099 0.0635 0.1795 ( 1472 PWs) bands (ev): -5.4431 -5.4431 -5.4363 -5.4363 -4.6123 -4.6123 -4.5965 -4.5965 -4.5667 -4.5667 -1.9177 -1.9177 6.9142 6.9142 8.7080 8.7080 10.0954 10.0954 12.6019 12.6019 13.9172 13.9172 14.3053 14.3053 15.1160 15.1160 k = 0.1034 0.0597 0.1689 ( 1472 PWs) bands (ev): -5.4425 -5.4425 -5.4363 -5.4363 -4.6108 -4.6108 -4.5965 -4.5965 -4.5675 -4.5675 -1.9639 -1.9639 7.0761 7.0761 8.7923 8.7923 10.0561 10.0561 12.4866 12.4866 14.0672 14.0672 14.4643 14.4643 15.1286 15.1286 k = 0.0970 0.0560 0.1584 ( 1468 PWs) bands (ev): -5.4420 -5.4420 -5.4364 -5.4364 -4.6095 -4.6095 -4.5965 -4.5965 -4.5682 -4.5682 -2.0073 -2.0073 7.2396 7.2396 8.8723 8.8723 10.0190 10.0190 12.3675 12.3675 14.2185 14.2185 14.6242 14.6242 15.1488 15.1488 k = 0.0905 0.0523 0.1478 ( 1464 PWs) bands (ev): -5.4415 -5.4415 -5.4364 -5.4364 -4.6081 -4.6081 -4.5965 -4.5965 -4.5689 -4.5689 -2.0479 -2.0479 7.4042 7.4042 8.9477 8.9477 9.9847 9.9847 12.2445 12.2445 14.3701 14.3701 14.7845 14.7845 15.1769 15.1769 k = 0.0841 0.0485 0.1373 ( 1466 PWs) bands (ev): -5.4410 -5.4410 -5.4365 -5.4365 -4.6069 -4.6069 -4.5966 -4.5966 -4.5696 -4.5696 -2.0858 -2.0858 7.5695 7.5695 9.0182 9.0182 9.9538 9.9538 12.1175 12.1175 14.5208 14.5208 14.9447 14.9447 15.2131 15.2131 k = 0.0776 0.0448 0.1267 ( 1458 PWs) bands (ev): -5.4405 -5.4405 -5.4366 -5.4366 -4.6056 -4.6056 -4.5967 -4.5967 -4.5702 -4.5702 -2.1208 -2.1208 7.7351 7.7351 9.0836 9.0836 9.9269 9.9269 11.9865 11.9865 14.6693 14.6693 15.1037 15.1037 15.2580 15.2580 k = 0.0711 0.0411 0.1161 ( 1462 PWs) bands (ev): -5.4400 -5.4400 -5.4367 -5.4367 -4.6045 -4.6045 -4.5968 -4.5968 -4.5708 -4.5708 -2.1531 -2.1531 7.9002 7.9002 9.1439 9.1439 9.9043 9.9043 11.8514 11.8514 14.8140 14.8140 15.2581 15.2581 15.3145 15.3145 k = 0.0647 0.0373 0.1056 ( 1462 PWs) bands (ev): -5.4396 -5.4396 -5.4368 -5.4368 -4.6034 -4.6034 -4.5969 -4.5969 -4.5714 -4.5714 -2.1826 -2.1826 8.0639 8.0639 9.1994 9.1994 9.8864 9.8864 11.7123 11.7123 14.9533 14.9533 15.3644 15.3644 15.4251 15.4251 k = 0.0582 0.0336 0.0950 ( 1464 PWs) bands (ev): -5.4392 -5.4392 -5.4370 -5.4370 -4.6024 -4.6024 -4.5971 -4.5971 -4.5719 -4.5719 -2.2092 -2.2092 8.2248 8.2248 9.2510 9.2510 9.8732 9.8732 11.5695 11.5695 15.0854 15.0854 15.4372 15.4372 15.5734 15.5734 k = 0.0517 0.0299 0.0845 ( 1464 PWs) bands (ev): -5.4389 -5.4389 -5.4371 -5.4371 -4.6015 -4.6015 -4.5972 -4.5972 -4.5723 -4.5723 -2.2331 -2.2331 8.3809 8.3809 9.3003 9.3003 9.8646 9.8646 11.4233 11.4233 15.2089 15.2089 15.5153 15.5153 15.7172 15.7172 k = 0.0453 0.0261 0.0739 ( 1460 PWs) bands (ev): -5.4386 -5.4386 -5.4372 -5.4372 -4.6007 -4.6007 -4.5974 -4.5974 -4.5727 -4.5727 -2.2542 -2.2542 8.5292 8.5292 9.3501 9.3501 9.8601 9.8601 11.2744 11.2744 15.3230 15.3230 15.5986 15.5986 15.8500 15.8500 k = 0.0388 0.0224 0.0633 ( 1460 PWs) bands (ev): -5.4383 -5.4383 -5.4373 -5.4373 -4.6000 -4.6000 -4.5975 -4.5975 -4.5730 -4.5730 -2.2724 -2.2724 8.6655 8.6655 9.4045 9.4045 9.8591 9.8591 11.1233 11.1233 15.4280 15.4280 15.6842 15.6842 15.9619 15.9619 k = 0.0323 0.0187 0.0528 ( 1460 PWs) bands (ev): -5.4381 -5.4381 -5.4374 -5.4374 -4.5994 -4.5994 -4.5976 -4.5976 -4.5733 -4.5733 -2.2878 -2.2878 8.7842 8.7842 9.4689 9.4689 9.8605 9.8605 10.9714 10.9714 15.5243 15.5243 15.7678 15.7678 16.0262 16.0262 k = 0.0259 0.0149 0.0422 ( 1460 PWs) bands (ev): -5.4379 -5.4379 -5.4374 -5.4374 -4.5989 -4.5989 -4.5977 -4.5977 -4.5735 -4.5735 -2.3005 -2.3005 8.8801 8.8801 9.5477 9.5477 9.8633 9.8633 10.8205 10.8205 15.6115 15.6115 15.8453 15.8453 16.0286 16.0286 k = 0.0194 0.0112 0.0317 ( 1459 PWs) bands (ev): -5.4378 -5.4378 -5.4375 -5.4375 -4.5985 -4.5985 -4.5978 -4.5978 -4.5737 -4.5737 -2.3103 -2.3103 8.9504 8.9504 9.6415 9.6415 9.8667 9.8667 10.6737 10.6737 15.6882 15.6882 15.9116 15.9116 16.0206 16.0206 k = 0.0129 0.0075 0.0211 ( 1459 PWs) bands (ev): -5.4377 -5.4377 -5.4375 -5.4375 -4.5982 -4.5982 -4.5979 -4.5979 -4.5739 -4.5739 -2.3173 -2.3173 8.9965 8.9965 9.7429 9.7429 9.8697 9.8697 10.5380 10.5380 15.7512 15.7512 15.9599 15.9599 16.0099 16.0099 k = 0.0065 0.0037 0.0106 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5980 -4.5980 -4.5979 -4.5979 -4.5739 -4.5739 -2.3215 -2.3215 9.0219 9.0219 9.8327 9.8327 9.8718 9.8718 10.4295 10.4295 15.7954 15.7954 15.9838 15.9838 15.9966 15.9966 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5979 -4.5979 -4.5979 -4.5979 -4.5740 -4.5740 -2.3229 -2.3229 9.0300 9.0300 9.8725 9.8725 9.8725 9.8725 10.3838 10.3838 15.8121 15.8121 15.9896 15.9896 15.9896 15.9896 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5979 -4.5979 -4.5979 -4.5979 -4.5740 -4.5740 -2.3229 -2.3229 9.0300 9.0300 9.8725 9.8725 9.8725 9.8725 10.3838 10.3838 15.8121 15.8121 15.9896 15.9896 15.9896 15.9897 k = 0.0106 0.0061 0.0043 ( 1459 PWs) bands (ev): -5.4376 -5.4376 -5.4376 -5.4376 -4.5980 -4.5980 -4.5979 -4.5979 -4.5739 -4.5739 -2.3215 -2.3215 9.0218 9.0218 9.8315 9.8315 9.8726 9.8726 10.4300 10.4300 15.7951 15.7951 15.9896 15.9896 15.9910 15.9910 k = 0.0213 0.0123 0.0087 ( 1459 PWs) bands (ev): -5.4377 -5.4377 -5.4375 -5.4375 -4.5982 -4.5982 -4.5979 -4.5979 -4.5739 -4.5739 -2.3172 -2.3172 8.9955 8.9955 9.7398 9.7398 9.8727 9.8727 10.5388 10.5388 15.7492 15.7492 15.9764 15.9764 15.9945 15.9945 k = 0.0319 0.0184 0.0130 ( 1459 PWs) bands (ev): -5.4378 -5.4378 -5.4375 -5.4375 -4.5985 -4.5985 -4.5978 -4.5978 -4.5737 -4.5737 -2.3101 -2.3101 8.9468 8.9468 9.6386 9.6386 9.8730 9.8730 10.6734 10.6734 15.6834 15.6834 15.9374 15.9374 15.9990 15.9990 k = 0.0426 0.0246 0.0174 ( 1459 PWs) bands (ev): -5.4379 -5.4379 -5.4374 -5.4374 -4.5989 -4.5989 -4.5977 -4.5977 -4.5735 -4.5735 -2.3002 -2.3002 8.8706 8.8706 9.5494 9.5494 9.8735 9.8735 10.8171 10.8171 15.6045 15.6045 15.8813 15.8813 16.0013 16.0013 k = 0.0532 0.0307 0.0217 ( 1462 PWs) bands (ev): -5.4381 -5.4381 -5.4373 -5.4373 -4.5994 -4.5994 -4.5976 -4.5976 -4.5733 -4.5733 -2.2873 -2.2873 8.7648 8.7648 9.4812 9.4812 9.8741 9.8741 10.9628 10.9628 15.5173 15.5173 15.8154 15.8154 15.9951 15.9951 k = 0.0638 0.0369 0.0261 ( 1462 PWs) bands (ev): -5.4383 -5.4383 -5.4373 -5.4373 -4.6000 -4.6000 -4.5975 -4.5975 -4.5730 -4.5730 -2.2717 -2.2717 8.6327 8.6327 9.4338 9.4338 9.8749 9.8749 11.1071 11.1071 15.4250 15.4250 15.7430 15.7430 15.9702 15.9702 k = 0.0745 0.0430 0.0304 ( 1462 PWs) bands (ev): -5.4386 -5.4386 -5.4371 -5.4371 -4.6008 -4.6008 -4.5973 -4.5973 -4.5727 -4.5727 -2.2532 -2.2532 8.4808 8.4808 9.4027 9.4027 9.8760 9.8760 11.2477 11.2477 15.3299 15.3299 15.6659 15.6659 15.9169 15.9169 k = 0.0851 0.0491 0.0347 ( 1462 PWs) bands (ev): -5.4389 -5.4389 -5.4370 -5.4370 -4.6016 -4.6016 -4.5971 -4.5971 -4.5723 -4.5723 -2.2319 -2.2319 8.3154 8.3154 9.3827 9.3827 9.8773 9.8773 11.3831 11.3831 15.2329 15.2329 15.5861 15.5861 15.8356 15.8356 k = 0.0957 0.0553 0.0391 ( 1459 PWs) bands (ev): -5.4393 -5.4393 -5.4369 -5.4369 -4.6026 -4.6026 -4.5969 -4.5969 -4.5719 -4.5719 -2.2078 -2.2078 8.1408 8.1408 9.3703 9.3703 9.8789 9.8789 11.5121 11.5121 15.1343 15.1343 15.5051 15.5051 15.7346 15.7346 k = 0.1064 0.0614 0.0434 ( 1459 PWs) bands (ev): -5.4397 -5.4397 -5.4367 -5.4367 -4.6036 -4.6036 -4.5966 -4.5966 -4.5714 -4.5714 -2.1808 -2.1808 7.9601 7.9601 9.3630 9.3630 9.8809 9.8809 11.6336 11.6336 15.0341 15.0341 15.4245 15.4245 15.6213 15.6213 k = 0.1170 0.0676 0.0478 ( 1459 PWs) bands (ev): -5.4401 -5.4401 -5.4366 -5.4366 -4.6048 -4.6048 -4.5963 -4.5963 -4.5709 -4.5709 -2.1511 -2.1511 7.7752 7.7752 9.3594 9.3594 9.8834 9.8834 11.7465 11.7465 14.9317 14.9317 15.3456 15.3456 15.5005 15.5005 k = 0.1277 0.0737 0.0521 ( 1462 PWs) bands (ev): -5.4406 -5.4406 -5.4364 -5.4364 -4.6060 -4.6060 -4.5960 -4.5960 -4.5703 -4.5703 -2.1185 -2.1185 7.5876 7.5876 9.3585 9.3585 9.8863 9.8863 11.8502 11.8502 14.8270 14.8270 15.2690 15.2690 15.3752 15.3752 k = 0.1383 0.0798 0.0565 ( 1465 PWs) bands (ev): -5.4411 -5.4411 -5.4363 -5.4363 -4.6074 -4.6074 -4.5957 -4.5957 -4.5697 -4.5697 -2.0832 -2.0832 7.3982 7.3982 9.3597 9.3597 9.8897 9.8897 11.9438 11.9438 14.7198 14.7198 15.1951 15.1951 15.2472 15.2472 k = 0.1489 0.0860 0.0608 ( 1465 PWs) bands (ev): -5.4416 -5.4416 -5.4361 -5.4361 -4.6088 -4.6088 -4.5953 -4.5953 -4.5691 -4.5691 -2.0452 -2.0452 7.2077 7.2077 9.3627 9.3627 9.8937 9.8937 12.0268 12.0268 14.6101 14.6101 15.1177 15.1177 15.1235 15.1235 k = 0.1596 0.0921 0.0651 ( 1477 PWs) bands (ev): -5.4422 -5.4422 -5.4359 -5.4359 -4.6103 -4.6103 -4.5950 -4.5950 -4.5684 -4.5684 -2.0044 -2.0044 7.0166 7.0166 9.3671 9.3671 9.8983 9.8983 12.0991 12.0991 14.4984 14.4984 14.9875 14.9875 15.0536 15.0536 k = 0.1702 0.0983 0.0695 ( 1477 PWs) bands (ev): -5.4428 -5.4428 -5.4358 -5.4358 -4.6118 -4.6118 -4.5946 -4.5946 -4.5677 -4.5677 -1.9609 -1.9609 6.8254 6.8254 9.3730 9.3730 9.9037 9.9037 12.1605 12.1605 14.3852 14.3852 14.8574 14.8574 14.9847 14.9847 k = 0.1809 0.1044 0.0738 ( 1483 PWs) bands (ev): -5.4434 -5.4434 -5.4356 -5.4356 -4.6135 -4.6135 -4.5942 -4.5942 -4.5670 -4.5670 -1.9147 -1.9147 6.6343 6.6343 9.3801 9.3801 9.9097 9.9097 12.2112 12.2112 14.2709 14.2709 14.7279 14.7279 14.9162 14.9162 k = 0.1915 0.1106 0.0782 ( 1477 PWs) bands (ev): -5.4441 -5.4441 -5.4354 -5.4354 -4.6151 -4.6151 -4.5937 -4.5937 -4.5663 -4.5663 -1.8658 -1.8658 6.4438 6.4438 9.3883 9.3883 9.9166 9.9166 12.2518 12.2518 14.1561 14.1561 14.5993 14.5993 14.8478 14.8478 k = 0.2021 0.1167 0.0825 ( 1474 PWs) bands (ev): -5.4448 -5.4448 -5.4353 -5.4353 -4.6169 -4.6169 -4.5933 -4.5933 -4.5655 -4.5655 -1.8144 -1.8144 6.2542 6.2542 9.3977 9.3977 9.9243 9.9243 12.2827 12.2827 14.0412 14.0412 14.4719 14.4719 14.7794 14.7794 k = 0.2128 0.1228 0.0869 ( 1474 PWs) bands (ev): -5.4455 -5.4455 -5.4351 -5.4351 -4.6186 -4.6186 -4.5928 -4.5928 -4.5648 -4.5648 -1.7603 -1.7603 6.0655 6.0655 9.4081 9.4081 9.9328 9.9328 12.3050 12.3050 13.9268 13.9268 14.3462 14.3462 14.7110 14.7110 k = 0.2234 0.1290 0.0912 ( 1474 PWs) bands (ev): -5.4462 -5.4462 -5.4350 -5.4350 -4.6204 -4.6204 -4.5924 -4.5924 -4.5640 -4.5640 -1.7038 -1.7038 5.8782 5.8782 9.4196 9.4196 9.9423 9.9423 12.3194 12.3194 13.8133 13.8133 14.2223 14.2223 14.6428 14.6428 k = 0.2340 0.1351 0.0955 ( 1474 PWs) bands (ev): -5.4469 -5.4469 -5.4348 -5.4348 -4.6222 -4.6222 -4.5919 -4.5919 -4.5632 -4.5632 -1.6447 -1.6447 5.6923 5.6923 9.4321 9.4321 9.9527 9.9527 12.3269 12.3269 13.7009 13.7009 14.1004 14.1004 14.5751 14.5751 k = 0.2447 0.1413 0.0999 ( 1477 PWs) bands (ev): -5.4477 -5.4477 -5.4347 -5.4347 -4.6240 -4.6240 -4.5914 -4.5914 -4.5624 -4.5624 -1.5833 -1.5833 5.5082 5.5082 9.4456 9.4456 9.9640 9.9640 12.3286 12.3286 13.5901 13.5901 13.9807 13.9807 14.5082 14.5082 k = 0.2553 0.1474 0.1042 ( 1477 PWs) bands (ev): -5.4484 -5.4484 -5.4345 -5.4345 -4.6259 -4.6259 -4.5909 -4.5909 -4.5616 -4.5616 -1.5195 -1.5195 5.3260 5.3260 9.4601 9.4601 9.9763 9.9763 12.3251 12.3251 13.4811 13.4811 13.8633 13.8633 14.4423 14.4423 k = 0.2660 0.1536 0.1086 ( 1483 PWs) bands (ev): -5.4492 -5.4492 -5.4344 -5.4344 -4.6277 -4.6277 -4.5904 -4.5904 -4.5608 -4.5608 -1.4535 -1.4535 5.1458 5.1458 9.4755 9.4755 9.9895 9.9895 12.3175 12.3175 13.3742 13.3742 13.7486 13.7486 14.3778 14.3778 k = 0.2766 0.1597 0.1129 ( 1483 PWs) bands (ev): -5.4499 -5.4499 -5.4343 -5.4343 -4.6295 -4.6295 -4.5898 -4.5898 -4.5601 -4.5601 -1.3853 -1.3853 4.9680 4.9680 9.4918 9.4918 10.0038 10.0038 12.3064 12.3064 13.2697 13.2697 13.6365 13.6365 14.3150 14.3150 k = 0.2872 0.1658 0.1173 ( 1477 PWs) bands (ev): -5.4507 -5.4507 -5.4342 -5.4342 -4.6313 -4.6313 -4.5893 -4.5893 -4.5593 -4.5593 -1.3150 -1.3150 4.7927 4.7927 9.5090 9.5090 10.0189 10.0189 12.2926 12.2926 13.1678 13.1678 13.5274 13.5274 14.2540 14.2540 k = 0.2979 0.1720 0.1216 ( 1483 PWs) bands (ev): -5.4514 -5.4514 -5.4341 -5.4341 -4.6331 -4.6331 -4.5888 -4.5888 -4.5585 -4.5585 -1.2429 -1.2429 4.6202 4.6202 9.5270 9.5270 10.0349 10.0349 12.2765 12.2765 13.0688 13.0688 13.4212 13.4212 14.1951 14.1951 k = 0.3085 0.1781 0.1259 ( 1489 PWs) bands (ev): -5.4522 -5.4522 -5.4340 -5.4340 -4.6348 -4.6348 -4.5883 -4.5883 -4.5578 -4.5578 -1.1690 -1.1690 4.4506 4.4506 9.5457 9.5457 10.0518 10.0518 12.2586 12.2586 12.9731 12.9731 13.3183 13.3183 14.1385 14.1385 k = 0.3191 0.1843 0.1303 ( 1483 PWs) bands (ev): -5.4529 -5.4529 -5.4340 -5.4340 -4.6365 -4.6365 -4.5878 -4.5878 -4.5570 -4.5570 -1.0935 -1.0935 4.2842 4.2842 9.5650 9.5650 10.0695 10.0695 12.2393 12.2393 12.8808 12.8808 13.2186 13.2186 14.0843 14.0843 k = 0.3298 0.1904 0.1346 ( 1477 PWs) bands (ev): -5.4536 -5.4536 -5.4339 -5.4339 -4.6381 -4.6381 -4.5873 -4.5873 -4.5563 -4.5563 -1.0167 -1.0167 4.1214 4.1214 9.5850 9.5850 10.0879 10.0879 12.2188 12.2188 12.7924 12.7924 13.1226 13.1226 14.0327 14.0327 k = 0.3404 0.1965 0.1390 ( 1483 PWs) bands (ev): -5.4543 -5.4543 -5.4338 -5.4338 -4.6397 -4.6397 -4.5868 -4.5868 -4.5557 -4.5557 -0.9387 -0.9387 3.9623 3.9623 9.6053 9.6053 10.1069 10.1069 12.1974 12.1974 12.7082 12.7082 13.0302 13.0302 13.9837 13.9837 k = 0.3511 0.2027 0.1433 ( 1489 PWs) bands (ev): -5.4549 -5.4549 -5.4338 -5.4338 -4.6412 -4.6412 -4.5863 -4.5863 -4.5550 -4.5550 -0.8600 -0.8600 3.8075 3.8075 9.6260 9.6260 10.1264 10.1264 12.1752 12.1752 12.6287 12.6287 12.9417 12.9417 13.9376 13.9376 k = 0.3617 0.2088 0.1477 ( 1483 PWs) bands (ev): -5.4556 -5.4556 -5.4338 -5.4338 -4.6426 -4.6426 -4.5859 -4.5859 -4.5544 -4.5544 -0.7807 -0.7807 3.6572 3.6572 9.6468 9.6468 10.1462 10.1462 12.1520 12.1520 12.5543 12.5543 12.8574 12.8574 13.8944 13.8944 k = 0.3723 0.2150 0.1520 ( 1483 PWs) bands (ev): -5.4562 -5.4562 -5.4337 -5.4337 -4.6440 -4.6440 -4.5854 -4.5854 -4.5538 -4.5538 -0.7015 -0.7015 3.5120 3.5120 9.6676 9.6676 10.1662 10.1662 12.1278 12.1278 12.4857 12.4857 12.7775 12.7775 13.8541 13.8541 k = 0.3830 0.2211 0.1564 ( 1480 PWs) bands (ev): -5.4567 -5.4567 -5.4337 -5.4337 -4.6453 -4.6453 -4.5850 -4.5850 -4.5533 -4.5533 -0.6227 -0.6227 3.3724 3.3724 9.6881 9.6881 10.1861 10.1861 12.1025 12.1025 12.4235 12.4235 12.7021 12.7021 13.8168 13.8168 k = 0.3936 0.2273 0.1607 ( 1486 PWs) bands (ev): -5.4573 -5.4573 -5.4337 -5.4337 -4.6465 -4.6465 -4.5847 -4.5847 -4.5528 -4.5528 -0.5450 -0.5450 3.2391 3.2391 9.7082 9.7082 10.2058 10.2058 12.0758 12.0758 12.3683 12.3683 12.6317 12.6317 13.7827 13.7827 k = 0.4043 0.2334 0.1650 ( 1486 PWs) bands (ev): -5.4577 -5.4577 -5.4337 -5.4337 -4.6475 -4.6475 -4.5843 -4.5843 -4.5523 -4.5523 -0.4692 -0.4692 3.1128 3.1128 9.7277 9.7277 10.2250 10.2250 12.0478 12.0478 12.3204 12.3204 12.5665 12.5665 13.7517 13.7517 k = 0.4149 0.2395 0.1694 ( 1486 PWs) bands (ev): -5.4582 -5.4582 -5.4336 -5.4336 -4.6485 -4.6485 -4.5840 -4.5840 -4.5519 -4.5519 -0.3960 -0.3960 2.9943 2.9943 9.7462 9.7462 10.2434 10.2434 12.0188 12.0188 12.2801 12.2801 12.5068 12.5068 13.7238 13.7238 k = 0.4255 0.2457 0.1737 ( 1486 PWs) bands (ev): -5.4586 -5.4586 -5.4336 -5.4336 -4.6494 -4.6494 -4.5837 -4.5837 -4.5515 -4.5515 -0.3265 -0.3265 2.8849 2.8849 9.7634 9.7634 10.2607 10.2607 11.9895 11.9895 12.2469 12.2469 12.4530 12.4530 13.6992 13.6992 k = 0.4362 0.2518 0.1781 ( 1486 PWs) bands (ev): -5.4589 -5.4589 -5.4336 -5.4336 -4.6502 -4.6502 -4.5834 -4.5834 -4.5512 -4.5512 -0.2619 -0.2619 2.7856 2.7856 9.7791 9.7791 10.2766 10.2766 11.9610 11.9610 12.2203 12.2203 12.4054 12.4054 13.6778 13.6778 k = 0.4468 0.2580 0.1824 ( 1486 PWs) bands (ev): -5.4592 -5.4592 -5.4336 -5.4336 -4.6508 -4.6508 -4.5832 -4.5832 -4.5509 -4.5509 -0.2036 -0.2036 2.6979 2.6979 9.7931 9.7931 10.2907 10.2907 11.9345 11.9345 12.1993 12.1993 12.3644 12.3644 13.6596 13.6596 k = 0.4574 0.2641 0.1868 ( 1489 PWs) bands (ev): -5.4595 -5.4595 -5.4336 -5.4336 -4.6514 -4.6514 -4.5830 -4.5830 -4.5507 -4.5507 -0.1529 -0.1529 2.6232 2.6232 9.8049 9.8049 10.3028 10.3028 11.9113 11.9113 12.1832 12.1832 12.3303 12.3303 13.6447 13.6447 k = 0.4681 0.2702 0.1911 ( 1489 PWs) bands (ev): -5.4597 -5.4597 -5.4336 -5.4336 -4.6518 -4.6518 -4.5829 -4.5829 -4.5505 -4.5505 -0.1114 -0.1114 2.5629 2.5629 9.8144 9.8144 10.3126 10.3126 11.8922 11.8922 12.1713 12.1713 12.3034 12.3034 13.6332 13.6332 k = 0.4787 0.2764 0.1954 ( 1489 PWs) bands (ev): -5.4598 -5.4598 -5.4336 -5.4336 -4.6521 -4.6521 -4.5828 -4.5828 -4.5503 -4.5503 -0.0805 -0.0805 2.5187 2.5187 9.8214 9.8214 10.3197 10.3197 11.8781 11.8781 12.1631 12.1631 12.2839 12.2839 13.6249 13.6249 k = 0.4894 0.2825 0.1998 ( 1483 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5827 -4.5827 -4.5503 -4.5503 -0.0614 -0.0614 2.4916 2.4916 9.8256 9.8256 10.3241 10.3241 11.8694 11.8694 12.1584 12.1584 12.2722 12.2722 13.6199 13.6199 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5827 -4.5827 -4.5502 -4.5502 -0.0550 -0.0550 2.4824 2.4824 9.8271 9.8271 10.3256 10.3256 11.8664 11.8664 12.1568 12.1568 12.2682 12.2682 13.6183 13.6183 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5827 -4.5827 -4.5502 -4.5502 -0.0550 -0.0550 2.4824 2.4824 9.8271 9.8271 10.3256 10.3256 11.8664 11.8664 12.1568 12.1568 12.2682 12.2682 13.6183 13.6183 k = 0.5038 0.2777 0.2103 ( 1480 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5828 -4.5828 -4.5502 -4.5502 -0.0534 -0.0534 2.4839 2.4839 9.8128 9.8128 10.3049 10.3049 11.8737 11.8737 12.1689 12.1689 12.2646 12.2646 13.6448 13.6448 k = 0.5076 0.2668 0.2165 ( 1484 PWs) bands (ev): -5.4599 -5.4599 -5.4337 -5.4337 -4.6523 -4.6523 -4.5831 -4.5831 -4.5502 -4.5502 -0.0488 -0.0488 2.4885 2.4885 9.7696 9.7696 10.2477 10.2477 11.8836 11.8836 12.1982 12.1982 12.2720 12.2720 13.7209 13.7209 k = 0.5114 0.2559 0.2227 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4339 -5.4339 -4.6523 -4.6523 -4.5835 -4.5835 -4.5501 -4.5501 -0.0412 -0.0412 2.4960 2.4960 9.6973 9.6973 10.1650 10.1650 11.8684 11.8684 12.2313 12.2313 12.3292 12.3292 13.8378 13.8378 k = 0.5152 0.2449 0.2289 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4341 -5.4341 -4.6523 -4.6523 -4.5841 -4.5841 -4.5499 -4.5499 -0.0305 -0.0305 2.5066 2.5066 9.5958 9.5958 10.0691 10.0691 11.8141 11.8141 12.2842 12.2842 12.4311 12.4311 13.9862 13.9862 k = 0.5189 0.2340 0.2351 ( 1486 PWs) bands (ev): -5.4601 -5.4601 -5.4344 -5.4344 -4.6523 -4.6523 -4.5848 -4.5848 -4.5498 -4.5498 -0.0169 -0.0169 2.5202 2.5202 9.4673 9.4673 9.9688 9.9688 11.7310 11.7310 12.3610 12.3610 12.5596 12.5596 14.1589 14.1589 k = 0.5227 0.2231 0.2412 ( 1488 PWs) bands (ev): -5.4602 -5.4602 -5.4347 -5.4347 -4.6524 -4.6524 -4.5857 -4.5857 -4.5495 -4.5495 -0.0003 -0.0003 2.5368 2.5368 9.3159 9.3159 9.8684 9.8684 11.6324 11.6324 12.4551 12.4551 12.7049 12.7049 14.3503 14.3503 k = 0.5265 0.2121 0.2474 ( 1494 PWs) bands (ev): -5.4603 -5.4603 -5.4351 -5.4351 -4.6524 -4.6524 -4.5868 -4.5868 -4.5493 -4.5493 0.0192 0.0192 2.5565 2.5565 9.1470 9.1470 9.7692 9.7692 11.5263 11.5263 12.5617 12.5617 12.8608 12.8608 14.5567 14.5567 k = 0.5303 0.2012 0.2536 ( 1494 PWs) bands (ev): -5.4605 -5.4605 -5.4355 -5.4355 -4.6525 -4.6525 -4.5879 -4.5879 -4.5490 -4.5490 0.0415 0.0415 2.5792 2.5792 8.9655 8.9655 9.6710 9.6710 11.4169 11.4169 12.6781 12.6781 13.0234 13.0234 14.7752 14.7752 k = 0.5341 0.1903 0.2598 ( 1494 PWs) bands (ev): -5.4607 -5.4607 -5.4359 -5.4359 -4.6526 -4.6526 -4.5891 -4.5891 -4.5486 -4.5486 0.0666 0.0666 2.6049 2.6049 8.7755 8.7755 9.5736 9.5736 11.3068 11.3068 12.8024 12.8024 13.1903 13.1903 15.0037 15.0037 k = 0.5379 0.1793 0.2660 ( 1496 PWs) bands (ev): -5.4610 -5.4610 -5.4363 -5.4363 -4.6527 -4.6527 -4.5904 -4.5904 -4.5482 -4.5482 0.0943 0.0943 2.6336 2.6336 8.5798 8.5798 9.4769 9.4769 11.1971 11.1971 12.9332 12.9332 13.3599 13.3599 15.2403 15.2403 k = 0.5417 0.1684 0.2722 ( 1495 PWs) bands (ev): -5.4614 -5.4614 -5.4367 -5.4367 -4.6529 -4.6529 -4.5917 -4.5917 -4.5478 -4.5478 0.1246 0.1246 2.6653 2.6653 8.3807 8.3807 9.3809 9.3809 11.0888 11.0888 13.0695 13.0695 13.5314 13.5314 15.4836 15.4836 k = 0.5455 0.1575 0.2784 ( 1491 PWs) bands (ev): -5.4618 -5.4618 -5.4371 -5.4371 -4.6532 -4.6532 -4.5930 -4.5930 -4.5473 -4.5473 0.1574 0.1574 2.7001 2.7001 8.1797 8.1797 9.2858 9.2858 10.9824 10.9824 13.2104 13.2104 13.7040 13.7040 15.7321 15.7321 k = 0.5492 0.1465 0.2845 ( 1491 PWs) bands (ev): -5.4624 -5.4624 -5.4374 -5.4374 -4.6535 -4.6535 -4.5944 -4.5944 -4.5467 -4.5467 0.1925 0.1925 2.7378 2.7378 7.9781 7.9781 9.1918 9.1918 10.8781 10.8781 13.3551 13.3551 13.8772 13.8772 15.9845 15.9845 k = 0.5530 0.1356 0.2907 ( 1486 PWs) bands (ev): -5.4631 -5.4631 -5.4376 -5.4376 -4.6539 -4.6539 -4.5957 -4.5957 -4.5461 -4.5461 0.2298 0.2298 2.7785 2.7785 7.7768 7.7768 9.0992 9.0992 10.7761 10.7761 13.5029 13.5029 14.0505 14.0505 16.2392 16.2392 k = 0.5568 0.1247 0.2969 ( 1487 PWs) bands (ev): -5.4640 -5.4640 -5.4379 -5.4379 -4.6544 -4.6544 -4.5970 -4.5970 -4.5455 -4.5455 0.2691 0.2691 2.8223 2.8223 7.5767 7.5767 9.0081 9.0081 10.6766 10.6766 13.6533 13.6533 14.2235 14.2235 16.4944 16.4944 k = 0.5606 0.1137 0.3031 ( 1488 PWs) bands (ev): -5.4649 -5.4649 -5.4380 -5.4380 -4.6550 -4.6550 -4.5982 -4.5982 -4.5448 -4.5448 0.3103 0.3103 2.8689 2.8689 7.3783 7.3783 8.9187 8.9187 10.5796 10.5796 13.8058 13.8058 14.3957 14.3957 16.7478 16.7478 k = 0.5644 0.1028 0.3093 ( 1490 PWs) bands (ev): -5.4660 -5.4660 -5.4381 -5.4381 -4.6556 -4.6556 -4.5993 -4.5993 -4.5441 -4.5441 0.3533 0.3533 2.9185 2.9185 7.1823 7.1823 8.8313 8.8313 10.4852 10.4852 13.9598 13.9598 14.5661 14.5661 16.9954 16.9954 k = 0.5682 0.0919 0.3155 ( 1492 PWs) bands (ev): -5.4671 -5.4671 -5.4381 -5.4381 -4.6564 -4.6564 -4.6003 -4.6003 -4.5433 -4.5433 0.3976 0.3976 2.9710 2.9710 6.9892 6.9892 8.7460 8.7460 10.3933 10.3933 14.1148 14.1148 14.7338 14.7338 17.2232 17.2232 k = 0.5720 0.0809 0.3217 ( 1494 PWs) bands (ev): -5.4684 -5.4684 -5.4380 -5.4380 -4.6572 -4.6572 -4.6013 -4.6013 -4.5425 -4.5425 0.4433 0.4433 3.0264 3.0264 6.7996 6.7996 8.6628 8.6628 10.3039 10.3039 14.2703 14.2703 14.8973 14.8973 17.2957 17.2957 k = 0.5758 0.0700 0.3278 ( 1491 PWs) bands (ev): -5.4698 -5.4698 -5.4378 -5.4378 -4.6582 -4.6582 -4.6021 -4.6021 -4.5417 -4.5417 0.4899 0.4899 3.0845 3.0845 6.6139 6.6139 8.5820 8.5820 10.2170 10.2170 14.4257 14.4257 15.0541 15.0541 17.1763 17.1763 k = 0.5795 0.0590 0.3340 ( 1495 PWs) bands (ev): -5.4712 -5.4712 -5.4377 -5.4377 -4.6592 -4.6592 -4.6027 -4.6027 -4.5408 -4.5408 0.5372 0.5372 3.1454 3.1454 6.4328 6.4328 8.5037 8.5037 10.1325 10.1325 14.5803 14.5803 15.2009 15.2009 17.0483 17.0483 k = 0.5833 0.0481 0.3402 ( 1497 PWs) bands (ev): -5.4727 -5.4727 -5.4374 -5.4374 -4.6603 -4.6603 -4.6033 -4.6033 -4.5399 -4.5399 0.5848 0.5848 3.2089 3.2089 6.2567 6.2567 8.4279 8.4279 10.0505 10.0505 14.7334 14.7334 15.3325 15.3325 16.9355 16.9355 k = 0.5871 0.0372 0.3464 ( 1495 PWs) bands (ev): -5.4743 -5.4743 -5.4372 -5.4372 -4.6614 -4.6614 -4.6038 -4.6038 -4.5390 -4.5390 0.6324 0.6324 3.2748 3.2748 6.0863 6.0863 8.3548 8.3548 9.9708 9.9708 14.8837 14.8837 15.4413 15.4413 16.8481 16.8481 k = 0.5909 0.0262 0.3526 ( 1503 PWs) bands (ev): -5.4758 -5.4758 -5.4369 -5.4369 -4.6626 -4.6626 -4.6041 -4.6041 -4.5380 -4.5380 0.6796 0.6796 3.3430 3.3430 5.9222 5.9222 8.2844 8.2844 9.8934 9.8934 15.0295 15.0295 15.5187 15.5187 16.7962 16.7962 k = 0.5947 0.0153 0.3588 ( 1498 PWs) bands (ev): -5.4774 -5.4774 -5.4365 -5.4365 -4.6638 -4.6638 -4.6043 -4.6043 -4.5371 -4.5371 0.7258 0.7258 3.4133 3.4133 5.7653 5.7653 8.2167 8.2167 9.8183 9.8183 15.1665 15.1665 15.5596 15.5596 16.7877 16.7877 k = 0.5985 0.0044 0.3649 ( 1498 PWs) bands (ev): -5.4790 -5.4790 -5.4362 -5.4362 -4.6651 -4.6651 -4.6045 -4.6045 -4.5361 -4.5361 0.7705 0.7705 3.4854 3.4854 5.6164 5.6164 8.1519 8.1519 9.7454 9.7454 15.2827 15.2827 15.5738 15.5738 16.8234 16.8234 k = 0.6023-0.0066 0.3711 ( 1498 PWs) bands (ev): -5.4806 -5.4806 -5.4358 -5.4358 -4.6663 -4.6663 -4.6045 -4.6045 -4.5352 -4.5352 0.8131 0.8131 3.5587 3.5587 5.4766 5.4766 8.0900 8.0900 9.6747 9.6747 15.3413 15.3413 15.6043 15.6043 16.8949 16.8949 k = 0.6061-0.0175 0.3773 ( 1498 PWs) bands (ev): -5.4822 -5.4822 -5.4354 -5.4354 -4.6675 -4.6675 -4.6045 -4.6045 -4.5343 -4.5343 0.8530 0.8530 3.6327 3.6327 5.3473 5.3473 8.0311 8.0311 9.6061 9.6061 15.3140 15.3140 15.6897 15.6897 16.9895 16.9895 k = 0.6098-0.0284 0.3835 ( 1496 PWs) bands (ev): -5.4837 -5.4837 -5.4351 -5.4351 -4.6687 -4.6687 -4.6044 -4.6044 -4.5334 -4.5334 0.8895 0.8895 3.7065 3.7065 5.2299 5.2299 7.9752 7.9752 9.5395 9.5395 15.2375 15.2375 15.8024 15.8024 17.0948 17.0948 k = 0.6136-0.0394 0.3897 ( 1496 PWs) bands (ev): -5.4851 -5.4851 -5.4347 -5.4347 -4.6698 -4.6698 -4.6043 -4.6043 -4.5325 -4.5325 0.9216 0.9216 3.7790 3.7790 5.1265 5.1265 7.9222 7.9222 9.4749 9.4749 15.1405 15.1405 15.9200 15.9200 17.2010 17.2010 k = 0.6174-0.0503 0.3959 ( 1492 PWs) bands (ev): -5.4865 -5.4865 -5.4343 -5.4343 -4.6709 -4.6709 -4.6040 -4.6040 -4.5316 -4.5316 0.9487 0.9487 3.8487 3.8487 5.0395 5.0395 7.8724 7.8724 9.4123 9.4123 15.0342 15.0342 16.0353 16.0353 17.3006 17.3006 k = 0.6212-0.0612 0.4021 ( 1492 PWs) bands (ev): -5.4878 -5.4878 -5.4339 -5.4339 -4.6719 -4.6719 -4.6038 -4.6038 -4.5308 -4.5308 0.9698 0.9698 3.9135 3.9135 4.9716 4.9716 7.8257 7.8257 9.3516 9.3516 14.9238 14.9238 16.1456 16.1456 17.3880 17.3880 k = 0.6250-0.0722 0.4082 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.6250-0.0722 0.4082 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.6188-0.0686 0.4185 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4336 -5.4336 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9847 0.9847 3.9723 3.9723 4.9274 4.9274 7.7572 7.7572 9.3197 9.3197 14.8141 14.8141 16.2157 16.2157 17.4949 17.4949 k = 0.6125-0.0650 0.4287 ( 1491 PWs) bands (ev): -5.4889 -5.4889 -5.4336 -5.4336 -4.6729 -4.6729 -4.6035 -4.6035 -4.5302 -4.5302 0.9867 0.9867 3.9759 3.9759 4.9313 4.9313 7.6875 7.6875 9.3955 9.3955 14.8196 14.8196 16.1241 16.1241 17.5899 17.5899 k = 0.6062-0.0613 0.4389 ( 1494 PWs) bands (ev): -5.4888 -5.4888 -5.4337 -5.4337 -4.6729 -4.6729 -4.6034 -4.6034 -4.5303 -4.5303 0.9901 0.9901 3.9819 3.9819 4.9377 4.9377 7.5839 7.5839 9.5094 9.5094 14.8283 14.8283 15.9947 15.9947 17.7246 17.7246 k = 0.6000-0.0577 0.4491 ( 1496 PWs) bands (ev): -5.4887 -5.4887 -5.4338 -5.4338 -4.6729 -4.6729 -4.6034 -4.6034 -4.5304 -4.5304 0.9947 0.9947 3.9903 3.9903 4.9467 4.9467 7.4575 7.4575 9.6501 9.6501 14.8395 14.8395 15.8448 15.8448 17.8813 17.8813 k = 0.5938-0.0541 0.4593 ( 1496 PWs) bands (ev): -5.4886 -5.4886 -5.4339 -5.4339 -4.6729 -4.6729 -4.6033 -4.6033 -4.5306 -4.5306 1.0006 1.0006 4.0010 4.0010 4.9583 4.9583 7.3170 7.3170 9.8088 9.8088 14.8515 14.8515 15.6860 15.6860 18.0420 18.0420 k = 0.5875-0.0505 0.4695 ( 1496 PWs) bands (ev): -5.4884 -5.4884 -5.4340 -5.4340 -4.6730 -4.6730 -4.6033 -4.6033 -4.5308 -4.5308 1.0076 1.0076 4.0139 4.0139 4.9724 4.9724 7.1683 7.1683 9.9797 9.9797 14.8602 14.8602 15.5285 15.5285 18.1334 18.1334 k = 0.5813-0.0469 0.4797 ( 1494 PWs) bands (ev): -5.4882 -5.4882 -5.4342 -5.4342 -4.6730 -4.6730 -4.6032 -4.6032 -4.5311 -4.5311 1.0156 1.0156 4.0289 4.0289 4.9891 4.9891 7.0155 7.0155 10.1585 10.1585 14.8568 14.8568 15.3850 15.3850 18.0411 18.0411 k = 0.5750-0.0433 0.4899 ( 1494 PWs) bands (ev): -5.4880 -5.4880 -5.4343 -5.4343 -4.6730 -4.6730 -4.6031 -4.6031 -4.5314 -4.5314 1.0247 1.0247 4.0460 4.0460 5.0083 5.0083 6.8612 6.8612 10.3424 10.3424 14.8225 14.8225 15.2765 15.2765 17.9006 17.9006 k = 0.5687-0.0397 0.5001 ( 1496 PWs) bands (ev): -5.4877 -5.4877 -5.4345 -5.4345 -4.6731 -4.6731 -4.6031 -4.6031 -4.5316 -4.5316 1.0345 1.0345 4.0648 4.0648 5.0299 5.0299 6.7075 6.7075 10.5292 10.5292 14.7373 14.7373 15.2250 15.2250 17.7512 17.7512 k = 0.5625-0.0361 0.5103 ( 1494 PWs) bands (ev): -5.4875 -5.4875 -5.4347 -5.4347 -4.6731 -4.6731 -4.6030 -4.6030 -4.5319 -4.5319 1.0449 1.0449 4.0853 4.0853 5.0540 5.0540 6.5560 6.5560 10.7171 10.7171 14.6076 14.6076 15.2255 15.2255 17.5988 17.5988 k = 0.5563-0.0325 0.5205 ( 1496 PWs) bands (ev): -5.4873 -5.4873 -5.4349 -5.4349 -4.6731 -4.6731 -4.6029 -4.6029 -4.5322 -4.5322 1.0559 1.0559 4.1072 4.1072 5.0806 5.0806 6.4079 6.4079 10.9046 10.9046 14.4550 14.4550 15.2577 15.2577 17.4454 17.4454 k = 0.5500-0.0289 0.5307 ( 1497 PWs) bands (ev): -5.4870 -5.4870 -5.4351 -5.4351 -4.6732 -4.6732 -4.6029 -4.6029 -4.5325 -4.5325 1.0670 1.0670 4.1300 4.1300 5.1095 5.1095 6.2644 6.2644 11.0900 11.0900 14.2937 14.2937 15.3089 15.3089 17.2920 17.2920 k = 0.5437-0.0253 0.5409 ( 1495 PWs) bands (ev): -5.4868 -5.4868 -5.4353 -5.4353 -4.6732 -4.6732 -4.6028 -4.6028 -4.5328 -4.5328 1.0782 1.0782 4.1534 4.1534 5.1407 5.1407 6.1268 6.1268 11.2716 11.2716 14.1309 14.1309 15.3733 15.3733 17.1392 17.1392 k = 0.5375-0.0217 0.5511 ( 1493 PWs) bands (ev): -5.4866 -5.4866 -5.4354 -5.4354 -4.6732 -4.6732 -4.6028 -4.6028 -4.5330 -4.5330 1.0891 1.0891 4.1768 4.1768 5.1742 5.1742 5.9963 5.9963 11.4473 11.4473 13.9710 13.9710 15.4488 15.4488 16.9875 16.9875 k = 0.5312-0.0180 0.5613 ( 1495 PWs) bands (ev): -5.4864 -5.4864 -5.4356 -5.4356 -4.6732 -4.6732 -4.6028 -4.6028 -4.5332 -4.5332 1.0995 1.0995 4.1995 4.1995 5.2097 5.2097 5.8743 5.8743 11.6142 11.6142 13.8175 13.8175 15.5342 15.5342 16.8372 16.8372 k = 0.5250-0.0144 0.5715 ( 1495 PWs) bands (ev): -5.4863 -5.4863 -5.4357 -5.4357 -4.6732 -4.6732 -4.6027 -4.6027 -4.5334 -4.5334 1.1089 1.1089 4.2206 4.2206 5.2469 5.2469 5.7625 5.7625 11.7685 11.7685 13.6745 13.6745 15.6293 15.6293 16.6887 16.6887 k = 0.5188-0.0108 0.5818 ( 1490 PWs) bands (ev): -5.4862 -5.4862 -5.4358 -5.4358 -4.6733 -4.6733 -4.6027 -4.6027 -4.5335 -4.5335 1.1170 1.1170 4.2391 4.2391 5.2855 5.2855 5.6631 5.6631 11.9045 11.9045 13.5476 13.5476 15.7337 15.7337 16.5423 16.5423 k = 0.5125-0.0072 0.5920 ( 1480 PWs) bands (ev): -5.4861 -5.4861 -5.4359 -5.4359 -4.6733 -4.6733 -4.6027 -4.6027 -4.5336 -4.5336 1.1233 1.1233 4.2537 4.2537 5.3238 5.3238 5.5793 5.5793 12.0140 12.0140 13.4450 13.4450 15.8472 15.8472 16.3986 16.3986 k = 0.5062-0.0036 0.6022 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4359 -5.4359 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1275 1.1275 4.2631 4.2631 5.3573 5.3573 5.5172 5.5172 12.0862 12.0862 13.3770 13.3770 15.9679 15.9679 16.2596 16.2596 k = 0.5000 0.0000 0.6124 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4360 -5.4360 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1290 1.1290 4.2665 4.2665 5.3724 5.3724 5.4924 5.4924 12.1114 12.1114 13.3533 13.3533 16.0623 16.0623 16.1591 16.1591 k = 0.5000 0.0000 0.6124 ( 1480 PWs) bands (ev): -5.4860 -5.4860 -5.4360 -5.4360 -4.6733 -4.6733 -4.6027 -4.6027 -4.5337 -4.5337 1.1290 1.1290 4.2665 4.2665 5.3724 5.3724 5.4924 5.4924 12.1114 12.1114 13.3533 13.3533 16.0623 16.0623 16.1591 16.1591 k = 0.5000 0.0074 0.6019 ( 1480 PWs) bands (ev): -5.4859 -5.4859 -5.4360 -5.4360 -4.6732 -4.6732 -4.6027 -4.6027 -4.5337 -4.5337 1.1262 1.1262 4.2558 4.2558 5.3817 5.3817 5.5023 5.5023 12.1098 12.1098 13.3497 13.3497 16.0670 16.0670 16.1642 16.1642 k = 0.5000 0.0148 0.5914 ( 1482 PWs) bands (ev): -5.4857 -5.4857 -5.4360 -5.4360 -4.6730 -4.6730 -4.6028 -4.6028 -4.5338 -4.5338 1.1180 1.1180 4.2253 4.2253 5.4075 5.4075 5.5325 5.5325 12.1049 12.1049 13.3390 13.3390 16.0811 16.0811 16.1791 16.1791 k = 0.5000 0.0222 0.5810 ( 1492 PWs) bands (ev): -5.4854 -5.4854 -5.4361 -5.4361 -4.6727 -4.6727 -4.6028 -4.6028 -4.5340 -4.5340 1.1045 1.1045 4.1784 4.1784 5.4452 5.4452 5.5840 5.5840 12.0968 12.0968 13.3214 13.3214 16.1041 16.1041 16.2038 16.2038 k = 0.5000 0.0296 0.5705 ( 1488 PWs) bands (ev): -5.4849 -5.4849 -5.4362 -5.4362 -4.6723 -4.6723 -4.6029 -4.6029 -4.5342 -4.5342 1.0858 1.0858 4.1193 4.1193 5.4914 5.4914 5.6558 5.6558 12.0857 12.0857 13.2976 13.2976 16.1357 16.1357 16.2378 16.2378 k = 0.5000 0.0370 0.5600 ( 1492 PWs) bands (ev): -5.4844 -5.4844 -5.4363 -5.4363 -4.6718 -4.6718 -4.6030 -4.6030 -4.5345 -4.5345 1.0624 1.0624 4.0520 4.0520 5.5452 5.5452 5.7445 5.7445 12.0718 12.0718 13.2680 13.2680 16.1752 16.1752 16.2805 16.2805 k = 0.5000 0.0444 0.5496 ( 1488 PWs) bands (ev): -5.4837 -5.4837 -5.4364 -5.4364 -4.6712 -4.6712 -4.6030 -4.6030 -4.5349 -4.5349 1.0346 1.0346 3.9793 3.9793 5.6069 5.6069 5.8463 5.8463 12.0553 12.0553 13.2333 13.2333 16.2219 16.2219 16.3311 16.3311 k = 0.5000 0.0518 0.5391 ( 1496 PWs) bands (ev): -5.4829 -5.4829 -5.4365 -5.4365 -4.6704 -4.6704 -4.6031 -4.6031 -4.5353 -4.5353 1.0028 1.0028 3.9035 3.9035 5.6769 5.6769 5.9585 5.9585 12.0365 12.0365 13.1943 13.1943 16.2749 16.2749 16.3887 16.3887 k = 0.5000 0.0592 0.5286 ( 1498 PWs) bands (ev): -5.4820 -5.4820 -5.4367 -5.4367 -4.6696 -4.6696 -4.6032 -4.6032 -4.5358 -4.5358 0.9675 0.9675 3.8261 3.8261 5.7550 5.7550 6.0788 6.0788 12.0156 12.0156 13.1517 13.1517 16.3330 16.3330 16.4519 16.4519 k = 0.5000 0.0666 0.5182 ( 1498 PWs) bands (ev): -5.4810 -5.4810 -5.4368 -5.4368 -4.6687 -4.6687 -4.6033 -4.6033 -4.5363 -4.5363 0.9290 0.9290 3.7485 3.7485 5.8413 5.8413 6.2058 6.2058 11.9929 11.9929 13.1062 13.1062 16.3944 16.3944 16.5198 16.5199 k = 0.5000 0.0740 0.5077 ( 1496 PWs) bands (ev): -5.4799 -5.4799 -5.4370 -5.4370 -4.6677 -4.6677 -4.6033 -4.6033 -4.5368 -4.5368 0.8880 0.8880 3.6712 3.6712 5.9352 5.9352 6.3385 6.3385 11.9689 11.9689 13.0583 13.0583 16.4561 16.4561 16.5917 16.5917 k = 0.5000 0.0814 0.4972 ( 1498 PWs) bands (ev): -5.4787 -5.4787 -5.4372 -5.4372 -4.6667 -4.6667 -4.6033 -4.6033 -4.5374 -4.5374 0.8448 0.8448 3.5950 3.5950 6.0366 6.0366 6.4760 6.4760 11.9437 11.9437 13.0088 13.0088 16.5129 16.5129 16.6676 16.6676 k = 0.5000 0.0888 0.4868 ( 1496 PWs) bands (ev): -5.4775 -5.4775 -5.4374 -5.4374 -4.6656 -4.6656 -4.6033 -4.6033 -4.5380 -4.5380 0.8000 0.8000 3.5203 3.5203 6.1449 6.1449 6.6177 6.6177 11.9178 11.9178 12.9582 12.9582 16.5572 16.5572 16.7487 16.7487 k = 0.5000 0.0962 0.4763 ( 1498 PWs) bands (ev): -5.4762 -5.4762 -5.4376 -5.4376 -4.6645 -4.6645 -4.6032 -4.6032 -4.5387 -4.5387 0.7538 0.7538 3.4474 3.4474 6.2599 6.2599 6.7633 6.7633 11.8913 11.8913 12.9069 12.9069 16.5792 16.5792 16.8359 16.8359 k = 0.5000 0.1036 0.4658 ( 1496 PWs) bands (ev): -5.4749 -5.4749 -5.4377 -5.4377 -4.6633 -4.6633 -4.6031 -4.6031 -4.5393 -4.5393 0.7067 0.7067 3.3765 3.3765 6.3811 6.3811 6.9122 6.9122 11.8648 11.8648 12.8554 12.8554 16.5691 16.5691 16.9296 16.9296 k = 0.5000 0.1110 0.4554 ( 1500 PWs) bands (ev): -5.4736 -5.4736 -5.4379 -5.4379 -4.6622 -4.6622 -4.6029 -4.6029 -4.5400 -4.5400 0.6591 0.6591 3.3079 3.3079 6.5082 6.5082 7.0642 7.0642 11.8384 11.8384 12.8041 12.8041 16.5188 16.5188 17.0284 17.0284 k = 0.5000 0.1184 0.4449 ( 1500 PWs) bands (ev): -5.4723 -5.4723 -5.4381 -5.4381 -4.6611 -4.6611 -4.6026 -4.6026 -4.5407 -4.5407 0.6113 0.6113 3.2416 3.2416 6.6408 6.6408 7.2189 7.2189 11.8125 11.8125 12.7532 12.7532 16.4255 16.4255 17.1299 17.1299 k = 0.5000 0.1258 0.4344 ( 1500 PWs) bands (ev): -5.4710 -5.4710 -5.4382 -5.4382 -4.6600 -4.6600 -4.6022 -4.6022 -4.5414 -4.5414 0.5636 0.5636 3.1779 3.1779 6.7786 6.7786 7.3761 7.3761 11.7874 11.7874 12.7032 12.7032 16.2926 16.2926 17.2285 17.2285 k = 0.5000 0.1332 0.4240 ( 1504 PWs) bands (ev): -5.4698 -5.4698 -5.4383 -5.4383 -4.6589 -4.6589 -4.6017 -4.6017 -4.5421 -4.5421 0.5164 0.5164 3.1167 3.1167 6.9212 6.9212 7.5355 7.5355 11.7634 11.7634 12.6542 12.6542 16.1274 16.1274 17.3080 17.3080 k = 0.5000 0.1406 0.4135 ( 1494 PWs) bands (ev): -5.4685 -5.4685 -5.4383 -5.4383 -4.6580 -4.6580 -4.6010 -4.6010 -4.5428 -4.5428 0.4699 0.4699 3.0582 3.0582 7.0683 7.0683 7.6967 7.6967 11.7407 11.7407 12.6065 12.6065 15.9382 15.9382 17.3168 17.3168 k = 0.5000 0.1480 0.4030 ( 1494 PWs) bands (ev): -5.4674 -5.4674 -5.4384 -5.4384 -4.6570 -4.6570 -4.6003 -4.6003 -4.5434 -4.5434 0.4243 0.4243 3.0024 3.0024 7.2197 7.2197 7.8593 7.8593 11.7198 11.7198 12.5603 12.5603 15.7322 15.7322 17.1960 17.1960 k = 0.5000 0.1554 0.3925 ( 1494 PWs) bands (ev): -5.4663 -5.4663 -5.4383 -5.4383 -4.6562 -4.6562 -4.5995 -4.5995 -4.5441 -4.5441 0.3799 0.3799 2.9493 2.9493 7.3749 7.3749 8.0231 8.0231 11.7010 11.7010 12.5157 12.5157 15.5147 15.5147 16.9984 16.9984 k = 0.5000 0.1628 0.3821 ( 1498 PWs) bands (ev): -5.4653 -5.4653 -5.4382 -5.4382 -4.6555 -4.6555 -4.5985 -4.5985 -4.5447 -4.5447 0.3368 0.3368 2.8991 2.8991 7.5337 7.5337 8.1877 8.1877 11.6846 11.6846 12.4730 12.4730 15.2897 15.2897 16.7753 16.7753 k = 0.5000 0.1702 0.3716 ( 1496 PWs) bands (ev): -5.4643 -5.4643 -5.4381 -5.4381 -4.6548 -4.6548 -4.5975 -4.5975 -4.5454 -4.5454 0.2953 0.2953 2.8516 2.8516 7.6957 7.6957 8.3524 8.3524 11.6711 11.6711 12.4322 12.4322 15.0599 15.0599 16.5434 16.5434 k = 0.5000 0.1776 0.3611 ( 1492 PWs) bands (ev): -5.4635 -5.4635 -5.4379 -5.4379 -4.6543 -4.6543 -4.5963 -4.5963 -4.5459 -4.5459 0.2556 0.2556 2.8070 2.8070 7.8606 7.8606 8.5168 8.5168 11.6608 11.6608 12.3936 12.3936 14.8274 14.8274 16.3083 16.3083 k = 0.5000 0.1850 0.3507 ( 1496 PWs) bands (ev): -5.4628 -5.4628 -5.4376 -5.4376 -4.6538 -4.6538 -4.5951 -4.5951 -4.5465 -4.5465 0.2177 0.2177 2.7652 2.7652 8.0279 8.0279 8.6803 8.6803 11.6542 11.6542 12.3572 12.3572 14.5939 14.5939 16.0728 16.0728 k = 0.5000 0.1925 0.3402 ( 1496 PWs) bands (ev): -5.4622 -5.4622 -5.4373 -5.4373 -4.6534 -4.6534 -4.5939 -4.5939 -4.5470 -4.5470 0.1818 0.1818 2.7263 2.7263 8.1971 8.1971 8.8421 8.8421 11.6520 11.6520 12.3233 12.3233 14.3605 14.3605 15.8382 15.8382 k = 0.5000 0.1999 0.3297 ( 1494 PWs) bands (ev): -5.4617 -5.4617 -5.4370 -5.4370 -4.6531 -4.6531 -4.5926 -4.5926 -4.5475 -4.5475 0.1481 0.1481 2.6902 2.6902 8.3677 8.3677 9.0013 9.0013 11.6546 11.6546 12.2918 12.2918 14.1284 14.1284 15.6058 15.6058 k = 0.5000 0.2073 0.3193 ( 1488 PWs) bands (ev): -5.4612 -5.4612 -5.4366 -5.4366 -4.6529 -4.6529 -4.5913 -4.5913 -4.5479 -4.5479 0.1167 0.1167 2.6570 2.6570 8.5389 8.5389 9.1571 9.1571 11.6627 11.6627 12.2630 12.2630 13.8985 13.8985 15.3765 15.3765 k = 0.5000 0.2147 0.3088 ( 1492 PWs) bands (ev): -5.4609 -5.4609 -5.4362 -5.4362 -4.6527 -4.6527 -4.5900 -4.5900 -4.5484 -4.5484 0.0877 0.0877 2.6267 2.6267 8.7097 8.7097 9.3083 9.3083 11.6769 11.6769 12.2370 12.2370 13.6720 13.6720 15.1513 15.1513 k = 0.5000 0.2221 0.2983 ( 1492 PWs) bands (ev): -5.4606 -5.4606 -5.4358 -5.4358 -4.6526 -4.6526 -4.5888 -4.5888 -4.5487 -4.5487 0.0612 0.0612 2.5993 2.5993 8.8787 8.8787 9.4539 9.4539 11.6976 11.6976 12.2142 12.2142 13.4501 13.4501 14.9314 14.9314 k = 0.5000 0.2295 0.2879 ( 1492 PWs) bands (ev): -5.4604 -5.4604 -5.4354 -5.4354 -4.6525 -4.6525 -4.5877 -4.5877 -4.5491 -4.5491 0.0372 0.0372 2.5748 2.5748 9.0443 9.0443 9.5929 9.5929 11.7250 11.7250 12.1949 12.1949 13.2341 13.2341 14.7180 14.7180 k = 0.5000 0.2369 0.2774 ( 1490 PWs) bands (ev): -5.4603 -5.4603 -5.4351 -5.4351 -4.6524 -4.6524 -4.5866 -4.5866 -4.5493 -4.5493 0.0159 0.0159 2.5531 2.5531 9.2039 9.2039 9.7246 9.7246 11.7585 11.7585 12.1798 12.1798 13.0261 13.0261 14.5126 14.5126 k = 0.5000 0.2443 0.2669 ( 1486 PWs) bands (ev): -5.4601 -5.4601 -5.4347 -5.4347 -4.6524 -4.6524 -4.5856 -4.5856 -4.5496 -4.5496 -0.0028 -0.0028 2.5344 2.5344 9.3542 9.3542 9.8486 9.8486 11.7963 11.7963 12.1698 12.1698 12.8286 12.8286 14.3175 14.3175 k = 0.5000 0.2517 0.2565 ( 1484 PWs) bands (ev): -5.4601 -5.4601 -5.4344 -5.4344 -4.6523 -4.6523 -4.5847 -4.5847 -4.5498 -4.5498 -0.0186 -0.0186 2.5185 2.5185 9.4909 9.4909 9.9648 9.9648 11.8347 11.8347 12.1665 12.1665 12.6459 12.6459 14.1355 14.1355 k = 0.5000 0.2591 0.2460 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4341 -5.4341 -4.6523 -4.6523 -4.5840 -4.5840 -4.5500 -4.5500 -0.0316 -0.0316 2.5055 2.5055 9.6089 9.6089 10.0727 10.0727 11.8670 11.8670 12.1716 12.1716 12.4843 12.4843 13.9706 13.9706 k = 0.5000 0.2665 0.2355 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4339 -5.4339 -4.6523 -4.6523 -4.5835 -4.5835 -4.5501 -4.5501 -0.0418 -0.0418 2.4954 2.4954 9.7038 9.7038 10.1700 10.1700 11.8854 11.8854 12.1839 12.1839 12.3545 12.3545 13.8284 13.8284 k = 0.5000 0.2739 0.2251 ( 1484 PWs) bands (ev): -5.4599 -5.4599 -5.4337 -5.4337 -4.6523 -4.6523 -4.5830 -4.5830 -4.5502 -4.5502 -0.0491 -0.0491 2.4882 2.4882 9.7723 9.7723 10.2508 10.2508 11.8853 11.8853 12.1889 12.1889 12.2769 12.2769 13.7164 13.7164 k = 0.5000 0.2813 0.2146 ( 1480 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5828 -4.5828 -4.5502 -4.5502 -0.0535 -0.0535 2.4839 2.4839 9.8134 9.8134 10.3059 10.3059 11.8735 11.8735 12.1682 12.1682 12.2648 12.2648 13.6437 13.6437 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5827 -4.5827 -4.5502 -4.5502 -0.0550 -0.0550 2.4824 2.4824 9.8271 9.8271 10.3256 10.3256 11.8664 11.8664 12.1568 12.1568 12.2682 12.2682 13.6183 13.6183 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5827 -4.5827 -4.5502 -4.5502 -0.0550 -0.0550 2.4824 2.4824 9.8271 9.8271 10.3256 10.3256 11.8664 11.8664 12.1568 12.1568 12.2682 12.2682 13.6183 13.6183 k = 0.4962 0.2865 0.2165 ( 1480 PWs) bands (ev): -5.4599 -5.4599 -5.4336 -5.4336 -4.6523 -4.6523 -4.5828 -4.5828 -4.5502 -4.5502 -0.0534 -0.0534 2.4839 2.4839 9.8128 9.8128 10.3049 10.3049 11.8737 11.8737 12.1689 12.1689 12.2646 12.2646 13.6448 13.6448 k = 0.4924 0.2843 0.2289 ( 1484 PWs) bands (ev): -5.4599 -5.4599 -5.4337 -5.4337 -4.6523 -4.6523 -4.5831 -4.5831 -4.5502 -4.5502 -0.0488 -0.0488 2.4885 2.4885 9.7696 9.7696 10.2477 10.2477 11.8836 11.8836 12.1982 12.1982 12.2720 12.2720 13.7209 13.7209 k = 0.4886 0.2821 0.2412 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4339 -5.4339 -4.6523 -4.6523 -4.5835 -4.5835 -4.5501 -4.5501 -0.0412 -0.0412 2.4960 2.4960 9.6973 9.6973 10.1650 10.1650 11.8684 11.8684 12.2313 12.2313 12.3292 12.3292 13.8378 13.8378 k = 0.4848 0.2799 0.2536 ( 1486 PWs) bands (ev): -5.4600 -5.4600 -5.4341 -5.4341 -4.6523 -4.6523 -4.5841 -4.5841 -4.5499 -4.5499 -0.0305 -0.0305 2.5066 2.5066 9.5958 9.5958 10.0691 10.0691 11.8141 11.8141 12.2842 12.2842 12.4311 12.4311 13.9862 13.9862 k = 0.4811 0.2777 0.2660 ( 1486 PWs) bands (ev): -5.4601 -5.4601 -5.4344 -5.4344 -4.6523 -4.6523 -4.5848 -4.5848 -4.5498 -4.5498 -0.0169 -0.0169 2.5202 2.5202 9.4673 9.4673 9.9688 9.9688 11.7310 11.7310 12.3610 12.3610 12.5596 12.5596 14.1589 14.1589 k = 0.4773 0.2756 0.2784 ( 1488 PWs) bands (ev): -5.4602 -5.4602 -5.4347 -5.4347 -4.6524 -4.6524 -4.5857 -4.5857 -4.5495 -4.5495 -0.0003 -0.0003 2.5368 2.5368 9.3159 9.3159 9.8684 9.8684 11.6324 11.6324 12.4551 12.4551 12.7049 12.7049 14.3503 14.3503 k = 0.4735 0.2734 0.2907 ( 1494 PWs) bands (ev): -5.4603 -5.4603 -5.4351 -5.4351 -4.6524 -4.6524 -4.5868 -4.5868 -4.5493 -4.5493 0.0192 0.0192 2.5565 2.5565 9.1470 9.1470 9.7692 9.7692 11.5263 11.5263 12.5617 12.5617 12.8608 12.8608 14.5567 14.5567 k = 0.4697 0.2712 0.3031 ( 1494 PWs) bands (ev): -5.4605 -5.4605 -5.4355 -5.4355 -4.6525 -4.6525 -4.5879 -4.5879 -4.5490 -4.5490 0.0415 0.0415 2.5792 2.5792 8.9655 8.9655 9.6710 9.6710 11.4169 11.4169 12.6781 12.6781 13.0234 13.0234 14.7752 14.7752 k = 0.4659 0.2690 0.3155 ( 1494 PWs) bands (ev): -5.4607 -5.4607 -5.4359 -5.4359 -4.6526 -4.6526 -4.5891 -4.5891 -4.5486 -4.5486 0.0666 0.0666 2.6049 2.6049 8.7755 8.7755 9.5736 9.5736 11.3068 11.3068 12.8024 12.8024 13.1903 13.1903 15.0037 15.0037 k = 0.4621 0.2668 0.3278 ( 1496 PWs) bands (ev): -5.4610 -5.4610 -5.4363 -5.4363 -4.6527 -4.6527 -4.5904 -4.5904 -4.5482 -4.5482 0.0943 0.0943 2.6336 2.6336 8.5798 8.5798 9.4769 9.4769 11.1971 11.1971 12.9332 12.9332 13.3599 13.3599 15.2403 15.2403 k = 0.4583 0.2646 0.3402 ( 1495 PWs) bands (ev): -5.4614 -5.4614 -5.4367 -5.4367 -4.6529 -4.6529 -4.5917 -4.5917 -4.5478 -4.5478 0.1246 0.1246 2.6653 2.6653 8.3807 8.3807 9.3809 9.3809 11.0888 11.0888 13.0695 13.0695 13.5314 13.5314 15.4836 15.4836 k = 0.4545 0.2624 0.3526 ( 1491 PWs) bands (ev): -5.4618 -5.4618 -5.4371 -5.4371 -4.6532 -4.6532 -4.5930 -4.5930 -4.5473 -4.5473 0.1574 0.1574 2.7001 2.7001 8.1797 8.1797 9.2858 9.2858 10.9824 10.9824 13.2104 13.2104 13.7040 13.7040 15.7321 15.7321 k = 0.4508 0.2602 0.3649 ( 1491 PWs) bands (ev): -5.4624 -5.4624 -5.4374 -5.4374 -4.6535 -4.6535 -4.5944 -4.5944 -4.5467 -4.5467 0.1925 0.1925 2.7378 2.7378 7.9781 7.9781 9.1918 9.1918 10.8781 10.8781 13.3551 13.3551 13.8772 13.8772 15.9845 15.9845 k = 0.4470 0.2581 0.3773 ( 1486 PWs) bands (ev): -5.4631 -5.4631 -5.4376 -5.4376 -4.6539 -4.6539 -4.5957 -4.5957 -4.5461 -4.5461 0.2298 0.2298 2.7785 2.7785 7.7768 7.7768 9.0992 9.0992 10.7761 10.7761 13.5029 13.5029 14.0505 14.0505 16.2392 16.2392 k = 0.4432 0.2559 0.3897 ( 1487 PWs) bands (ev): -5.4640 -5.4640 -5.4379 -5.4379 -4.6544 -4.6544 -4.5970 -4.5970 -4.5455 -4.5455 0.2691 0.2691 2.8223 2.8223 7.5767 7.5767 9.0081 9.0081 10.6766 10.6766 13.6533 13.6533 14.2235 14.2235 16.4944 16.4944 k = 0.4394 0.2537 0.4021 ( 1488 PWs) bands (ev): -5.4649 -5.4649 -5.4380 -5.4380 -4.6550 -4.6550 -4.5982 -4.5982 -4.5448 -4.5448 0.3103 0.3103 2.8689 2.8689 7.3783 7.3783 8.9187 8.9187 10.5796 10.5796 13.8058 13.8058 14.3957 14.3957 16.7478 16.7478 k = 0.4356 0.2515 0.4144 ( 1490 PWs) bands (ev): -5.4660 -5.4660 -5.4381 -5.4381 -4.6556 -4.6556 -4.5993 -4.5993 -4.5441 -4.5441 0.3533 0.3533 2.9185 2.9185 7.1823 7.1823 8.8313 8.8313 10.4852 10.4852 13.9598 13.9598 14.5661 14.5661 16.9954 16.9954 k = 0.4318 0.2493 0.4268 ( 1492 PWs) bands (ev): -5.4671 -5.4671 -5.4381 -5.4381 -4.6564 -4.6564 -4.6003 -4.6003 -4.5433 -4.5433 0.3976 0.3976 2.9710 2.9710 6.9892 6.9892 8.7460 8.7460 10.3933 10.3933 14.1148 14.1148 14.7338 14.7338 17.2232 17.2232 k = 0.4280 0.2471 0.4392 ( 1494 PWs) bands (ev): -5.4684 -5.4684 -5.4380 -5.4380 -4.6572 -4.6572 -4.6013 -4.6013 -4.5425 -4.5425 0.4433 0.4433 3.0264 3.0264 6.7996 6.7996 8.6628 8.6628 10.3039 10.3039 14.2703 14.2703 14.8973 14.8973 17.2957 17.2957 k = 0.4242 0.2449 0.4515 ( 1491 PWs) bands (ev): -5.4698 -5.4698 -5.4378 -5.4378 -4.6582 -4.6582 -4.6021 -4.6021 -4.5417 -4.5417 0.4899 0.4899 3.0845 3.0845 6.6139 6.6139 8.5820 8.5820 10.2170 10.2170 14.4257 14.4257 15.0541 15.0541 17.1763 17.1763 k = 0.4205 0.2427 0.4639 ( 1495 PWs) bands (ev): -5.4712 -5.4712 -5.4377 -5.4377 -4.6592 -4.6592 -4.6027 -4.6027 -4.5408 -4.5408 0.5372 0.5372 3.1454 3.1454 6.4328 6.4328 8.5037 8.5037 10.1325 10.1325 14.5803 14.5803 15.2009 15.2009 17.0483 17.0483 k = 0.4167 0.2406 0.4763 ( 1497 PWs) bands (ev): -5.4727 -5.4727 -5.4374 -5.4374 -4.6603 -4.6603 -4.6033 -4.6033 -4.5399 -4.5399 0.5848 0.5848 3.2089 3.2089 6.2567 6.2567 8.4279 8.4279 10.0505 10.0505 14.7334 14.7334 15.3325 15.3325 16.9355 16.9355 k = 0.4129 0.2384 0.4887 ( 1495 PWs) bands (ev): -5.4743 -5.4743 -5.4372 -5.4372 -4.6614 -4.6614 -4.6038 -4.6038 -4.5390 -4.5390 0.6324 0.6324 3.2748 3.2748 6.0863 6.0863 8.3548 8.3548 9.9708 9.9708 14.8837 14.8837 15.4413 15.4413 16.8481 16.8481 k = 0.4091 0.2362 0.5010 ( 1503 PWs) bands (ev): -5.4758 -5.4758 -5.4369 -5.4369 -4.6626 -4.6626 -4.6041 -4.6041 -4.5380 -4.5380 0.6796 0.6796 3.3430 3.3430 5.9222 5.9222 8.2844 8.2844 9.8934 9.8934 15.0295 15.0295 15.5187 15.5187 16.7962 16.7962 k = 0.4053 0.2340 0.5134 ( 1498 PWs) bands (ev): -5.4774 -5.4774 -5.4365 -5.4365 -4.6638 -4.6638 -4.6043 -4.6043 -4.5371 -4.5371 0.7258 0.7258 3.4133 3.4133 5.7653 5.7653 8.2167 8.2167 9.8183 9.8183 15.1665 15.1665 15.5596 15.5596 16.7877 16.7877 k = 0.4015 0.2318 0.5258 ( 1498 PWs) bands (ev): -5.4790 -5.4790 -5.4362 -5.4362 -4.6651 -4.6651 -4.6045 -4.6045 -4.5361 -4.5361 0.7705 0.7705 3.4854 3.4854 5.6164 5.6164 8.1519 8.1519 9.7454 9.7454 15.2827 15.2827 15.5738 15.5738 16.8234 16.8234 k = 0.3977 0.2296 0.5381 ( 1498 PWs) bands (ev): -5.4806 -5.4806 -5.4358 -5.4358 -4.6663 -4.6663 -4.6045 -4.6045 -4.5352 -4.5352 0.8131 0.8131 3.5587 3.5587 5.4766 5.4766 8.0900 8.0900 9.6747 9.6747 15.3413 15.3413 15.6043 15.6043 16.8949 16.8949 k = 0.3939 0.2274 0.5505 ( 1498 PWs) bands (ev): -5.4822 -5.4822 -5.4354 -5.4354 -4.6675 -4.6675 -4.6045 -4.6045 -4.5343 -4.5343 0.8530 0.8530 3.6327 3.6327 5.3473 5.3473 8.0311 8.0311 9.6061 9.6061 15.3140 15.3140 15.6897 15.6897 16.9895 16.9895 k = 0.3902 0.2253 0.5629 ( 1496 PWs) bands (ev): -5.4837 -5.4837 -5.4351 -5.4351 -4.6687 -4.6687 -4.6044 -4.6044 -4.5334 -4.5334 0.8895 0.8895 3.7065 3.7065 5.2299 5.2299 7.9752 7.9752 9.5395 9.5395 15.2375 15.2375 15.8024 15.8024 17.0948 17.0948 k = 0.3864 0.2231 0.5753 ( 1496 PWs) bands (ev): -5.4851 -5.4851 -5.4347 -5.4347 -4.6698 -4.6698 -4.6043 -4.6043 -4.5325 -4.5325 0.9216 0.9216 3.7790 3.7790 5.1265 5.1265 7.9222 7.9222 9.4749 9.4749 15.1405 15.1405 15.9200 15.9200 17.2010 17.2010 k = 0.3826 0.2209 0.5876 ( 1492 PWs) bands (ev): -5.4865 -5.4865 -5.4343 -5.4343 -4.6709 -4.6709 -4.6040 -4.6040 -4.5316 -4.5316 0.9487 0.9487 3.8487 3.8487 5.0395 5.0395 7.8724 7.8724 9.4123 9.4123 15.0342 15.0342 16.0353 16.0353 17.3006 17.3006 k = 0.3788 0.2187 0.6000 ( 1492 PWs) bands (ev): -5.4878 -5.4878 -5.4339 -5.4339 -4.6719 -4.6719 -4.6038 -4.6038 -4.5308 -4.5308 0.9698 0.9698 3.9135 3.9135 4.9716 4.9716 7.8257 7.8257 9.3516 9.3516 14.9238 14.9238 16.1456 16.1456 17.3880 17.3880 k = 0.3750 0.2165 0.6124 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.6250-0.0722 0.4082 ( 1494 PWs) bands (ev): -5.4890 -5.4890 -5.4335 -5.4335 -4.6728 -4.6728 -4.6035 -4.6035 -4.5301 -4.5301 0.9840 0.9840 3.9711 3.9711 4.9261 4.9261 7.7821 7.7821 9.2928 9.2928 14.8122 14.8122 16.2496 16.2496 17.4599 17.4599 k = 0.6188-0.0830 0.4082 ( 1490 PWs) bands (ev): -5.4909 -5.4909 -5.4330 -5.4330 -4.6743 -4.6743 -4.6030 -4.6030 -4.5288 -4.5288 0.9993 0.9993 4.0632 4.0632 4.8724 4.8724 7.7142 7.7142 9.1965 9.1965 14.6282 14.6282 16.4161 16.4161 17.5681 17.5681 k = 0.6125-0.0938 0.4082 ( 1488 PWs) bands (ev): -5.4927 -5.4927 -5.4324 -5.4324 -4.6758 -4.6758 -4.6025 -4.6025 -4.5276 -4.5276 1.0103 1.0103 4.1632 4.1632 4.8216 4.8216 7.6494 7.6494 9.0987 9.0987 14.4464 14.4464 16.5834 16.5834 17.6814 17.6814 k = 0.6062-0.1046 0.4082 ( 1496 PWs) bands (ev): -5.4946 -5.4946 -5.4318 -5.4318 -4.6771 -4.6771 -4.6020 -4.6020 -4.5264 -4.5264 1.0178 1.0178 4.2700 4.2700 4.7740 4.7740 7.5877 7.5877 8.9991 8.9991 14.2686 14.2686 16.7509 16.7509 17.7982 17.7982 k = 0.6000-0.1155 0.4082 ( 1496 PWs) bands (ev): -5.4964 -5.4964 -5.4313 -5.4313 -4.6785 -4.6785 -4.6015 -4.6015 -4.5252 -4.5252 1.0223 1.0223 4.3822 4.3822 4.7306 4.7306 7.5291 7.5291 8.8974 8.8974 14.0966 14.0966 16.9179 16.9179 17.9172 17.9172 k = 0.5938-0.1263 0.4082 ( 1496 PWs) bands (ev): -5.4981 -5.4981 -5.4307 -5.4307 -4.6797 -4.6797 -4.6010 -4.6010 -4.5240 -4.5240 1.0242 1.0242 4.4953 4.4953 4.6949 4.6949 7.4736 7.4736 8.7935 8.7935 13.9313 13.9313 17.0838 17.0838 18.0375 18.0375 k = 0.5875-0.1371 0.4082 ( 1498 PWs) bands (ev): -5.4998 -5.4998 -5.4302 -5.4302 -4.6809 -4.6809 -4.6006 -4.6006 -4.5229 -4.5229 1.0240 1.0240 4.5814 4.5814 4.6943 4.6943 7.4213 7.4213 8.6871 8.6871 13.7738 13.7738 17.2477 17.2477 18.1584 18.1584 k = 0.5813-0.1479 0.4082 ( 1498 PWs) bands (ev): -5.5015 -5.5015 -5.4297 -5.4297 -4.6820 -4.6820 -4.6001 -4.6001 -4.5217 -4.5217 1.0223 1.0223 4.5811 4.5811 4.7875 4.7875 7.3721 7.3721 8.5781 8.5781 13.6248 13.6248 17.4090 17.4090 18.2792 18.2792 k = 0.5750-0.1588 0.4082 ( 1498 PWs) bands (ev): -5.5030 -5.5030 -5.4293 -5.4293 -4.6831 -4.6831 -4.5997 -4.5997 -4.5206 -4.5206 1.0194 1.0194 4.5533 4.5533 4.9151 4.9151 7.3261 7.3261 8.4664 8.4664 13.4849 13.4849 17.5666 17.5666 18.3992 18.3992 k = 0.5687-0.1696 0.4082 ( 1498 PWs) bands (ev): -5.5044 -5.5044 -5.4288 -5.4288 -4.6841 -4.6841 -4.5993 -4.5993 -4.5196 -4.5196 1.0156 1.0156 4.5233 4.5233 5.0510 5.0510 7.2832 7.2832 8.3520 8.3520 13.3547 13.3547 17.7195 17.7195 18.5179 18.5179 k = 0.5625-0.1804 0.4082 ( 1496 PWs) bands (ev): -5.5058 -5.5058 -5.4285 -5.4285 -4.6850 -4.6850 -4.5989 -4.5989 -4.5186 -4.5186 1.0112 1.0112 4.4948 4.4948 5.1912 5.1912 7.2432 7.2432 8.2351 8.2351 13.2347 13.2347 17.8663 17.8663 18.6347 18.6347 k = 0.5563-0.1912 0.4082 ( 1500 PWs) bands (ev): -5.5071 -5.5071 -5.4281 -5.4281 -4.6858 -4.6858 -4.5985 -4.5985 -4.5177 -4.5177 1.0066 1.0066 4.4684 4.4684 5.3341 5.3341 7.2060 7.2060 8.1159 8.1159 13.1253 13.1253 18.0057 18.0057 18.7489 18.7489 k = 0.5500-0.2021 0.4082 ( 1490 PWs) bands (ev): -5.5082 -5.5082 -5.4278 -5.4278 -4.6865 -4.6865 -4.5982 -4.5982 -4.5169 -4.5169 1.0019 1.0019 4.4446 4.4446 5.4788 5.4788 7.1713 7.1713 7.9951 7.9951 13.0267 13.0267 18.1359 18.1359 18.8597 18.8597 k = 0.5437-0.2129 0.4082 ( 1490 PWs) bands (ev): -5.5092 -5.5092 -5.4275 -5.4275 -4.6872 -4.6872 -4.5979 -4.5979 -4.5161 -4.5161 0.9974 0.9974 4.4234 4.4234 5.6244 5.6244 7.1385 7.1385 7.8736 7.8736 12.9393 12.9393 18.2555 18.2555 18.9660 18.9660 k = 0.5375-0.2237 0.4082 ( 1488 PWs) bands (ev): -5.5101 -5.5101 -5.4272 -5.4272 -4.6877 -4.6877 -4.5977 -4.5977 -4.5155 -4.5155 0.9932 0.9932 4.4049 4.4049 5.7698 5.7698 7.1067 7.1067 7.7529 7.7529 12.8632 12.8632 18.3626 18.3626 19.0662 19.0662 k = 0.5312-0.2345 0.4082 ( 1492 PWs) bands (ev): -5.5109 -5.5109 -5.4270 -5.4270 -4.6882 -4.6882 -4.5974 -4.5974 -4.5149 -4.5149 0.9894 0.9894 4.3893 4.3893 5.9139 5.9139 7.0742 7.0742 7.6357 7.6357 12.7986 12.7986 18.4558 18.4558 19.1585 19.1585 k = 0.5250-0.2454 0.4082 ( 1504 PWs) bands (ev): -5.5116 -5.5116 -5.4268 -5.4268 -4.6886 -4.6886 -4.5973 -4.5973 -4.5144 -4.5144 0.9861 0.9861 4.3764 4.3764 6.0546 6.0546 7.0386 7.0386 7.5263 7.5263 12.7456 12.7456 18.5338 18.5338 19.2404 19.2404 k = 0.5188-0.2562 0.4082 ( 1512 PWs) bands (ev): -5.5121 -5.5121 -5.4267 -5.4267 -4.6889 -4.6889 -4.5971 -4.5971 -4.5141 -4.5141 0.9835 0.9835 4.3664 4.3664 6.1889 6.1889 6.9960 6.9960 7.4313 7.4313 12.7044 12.7044 18.5955 18.5955 19.3088 19.3088 k = 0.5125-0.2670 0.4082 ( 1512 PWs) bands (ev): -5.5124 -5.5124 -5.4266 -5.4266 -4.6891 -4.6891 -4.5970 -4.5970 -4.5138 -4.5138 0.9816 0.9816 4.3593 4.3593 6.3105 6.3105 6.9445 6.9445 7.3589 7.3589 12.6748 12.6748 18.6401 18.6401 19.3607 19.3607 k = 0.5062-0.2778 0.4082 ( 1524 PWs) bands (ev): -5.5126 -5.5126 -5.4265 -5.4265 -4.6893 -4.6893 -4.5970 -4.5970 -4.5137 -4.5137 0.9804 0.9804 4.3550 4.3550 6.4054 6.4054 6.8923 6.8923 7.3150 7.3150 12.6571 12.6571 18.6670 18.6670 19.3932 19.3932 k = 0.5000-0.2887 0.4082 ( 1524 PWs) bands (ev): -5.5127 -5.5127 -5.4265 -5.4265 -4.6893 -4.6893 -4.5970 -4.5970 -4.5136 -4.5136 0.9800 0.9800 4.3535 4.3535 6.4444 6.4444 6.8673 6.8673 7.3005 7.3005 12.6512 12.6512 18.6760 18.6760 19.4042 19.4042 Writing output data file InSb.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 34.83s CPU 35.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.82s CPU 35.95s 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 : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 361 calls) cegterg : 32.11s CPU 32.96s WALL ( 386 calls) Called by sum_band: Called by *egterg: h_psi : 13.93s CPU 14.68s WALL ( 6287 calls) s_psi : 0.78s CPU 0.84s WALL ( 6287 calls) g_psi : 0.04s CPU 0.04s WALL ( 5540 calls) cdiaghg : 16.53s CPU 16.50s WALL ( 5901 calls) cegterg:over : 0.99s CPU 1.08s WALL ( 5540 calls) cegterg:upda : 0.77s CPU 0.77s WALL ( 5540 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 1129 calls) cdiaghg:chol : 0.77s CPU 0.83s WALL ( 5901 calls) cdiaghg:inve : 0.20s CPU 0.27s WALL ( 5901 calls) cdiaghg:para : 1.25s CPU 1.08s WALL ( 11802 calls) Called by h_psi: h_psi:vloc : 12.11s CPU 12.76s WALL ( 6287 calls) h_psi:vnl : 1.79s CPU 1.89s WALL ( 6287 calls) add_vuspsi : 1.02s CPU 1.10s WALL ( 6287 calls) General routines calbec : 0.74s CPU 0.78s WALL ( 6287 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.12s CPU 11.75s WALL ( 372988 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.11s WALL ( 722 calls) Parallel routines fft_scatter : 6.78s CPU 7.30s WALL ( 373011 calls) PWSCF : 42.09s CPU 51.72s WALL This run was terminated on: 19:50:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=