Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:26 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: ./ScSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 23 7 1272 453 75 Max 47 24 8 1277 464 79 Sum 1675 847 253 45863 16529 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.8193 a.u. unit-cell volume = 338.0514 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.819264 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 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sb 5.00 121.76000 Sb( 1.00) Sc 11.00 44.95590 Sc( 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= 356 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0028090 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0028090 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0028090 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0028090 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0028090 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0028090 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0028090 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0028090 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0028090 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0028090 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0028090 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0028090 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0028090 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0028090 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0028090 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0028090 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028090 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0028090 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0028090 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0028090 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0028090 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0028090 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0028090 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0028090 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0028090 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0028090 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0028090 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0028090 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0028090 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0028090 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0028090 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0028090 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0028090 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0028090 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0028090 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0028090 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0028090 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0028090 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0028090 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0028090 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0028090 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0028090 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0028090 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028090 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028090 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028090 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028090 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028090 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028090 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028090 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028090 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028090 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028090 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028090 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028090 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028090 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028090 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028090 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028090 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028090 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028090 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028090 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028090 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028090 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028090 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028090 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028090 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028090 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028090 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 84) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 85) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028090 k( 86) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028090 k( 87) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028090 k( 88) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028090 k( 89) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028090 k( 90) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028090 k( 91) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028090 k( 92) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028090 k( 93) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028090 k( 94) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028090 k( 95) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028090 k( 96) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028090 k( 97) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028090 k( 98) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028090 k( 99) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028090 k( 100) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028090 k( 101) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028090 k( 102) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028090 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 105) = ( 0.3684211 0.2127080 0.6016291), wk = 0.0028090 k( 106) = ( 0.3618421 0.2089096 0.5908857), wk = 0.0028090 k( 107) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0028090 k( 108) = ( 0.3486842 0.2013129 0.5693989), wk = 0.0028090 k( 109) = ( 0.3421053 0.1975146 0.5586556), wk = 0.0028090 k( 110) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0028090 k( 111) = ( 0.3289474 0.1899179 0.5371688), wk = 0.0028090 k( 112) = ( 0.3223684 0.1861195 0.5264254), wk = 0.0028090 k( 113) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0028090 k( 114) = ( 0.3092105 0.1785228 0.5049387), wk = 0.0028090 k( 115) = ( 0.3026316 0.1747244 0.4941953), wk = 0.0028090 k( 116) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0028090 k( 117) = ( 0.2894737 0.1671277 0.4727086), wk = 0.0028090 k( 118) = ( 0.2828947 0.1633294 0.4619652), wk = 0.0028090 k( 119) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0028090 k( 120) = ( 0.2697368 0.1557326 0.4404784), wk = 0.0028090 k( 121) = ( 0.2631579 0.1519343 0.4297350), wk = 0.0028090 k( 122) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0028090 k( 123) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0028090 k( 124) = ( 0.2434210 0.1405392 0.3975049), wk = 0.0028090 k( 125) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0028090 k( 126) = ( 0.2302632 0.1329425 0.3760182), wk = 0.0028090 k( 127) = ( 0.2236842 0.1291441 0.3652748), wk = 0.0028090 k( 128) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0028090 k( 129) = ( 0.2105263 0.1215474 0.3437880), wk = 0.0028090 k( 130) = ( 0.2039474 0.1177491 0.3330447), wk = 0.0028090 k( 131) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0028090 k( 132) = ( 0.1907895 0.1101524 0.3115579), wk = 0.0028090 k( 133) = ( 0.1842105 0.1063540 0.3008145), wk = 0.0028090 k( 134) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0028090 k( 135) = ( 0.1710526 0.0987573 0.2793278), wk = 0.0028090 k( 136) = ( 0.1644737 0.0949589 0.2685844), wk = 0.0028090 k( 137) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0028090 k( 138) = ( 0.1513158 0.0873622 0.2470977), wk = 0.0028090 k( 139) = ( 0.1447368 0.0835639 0.2363543), wk = 0.0028090 k( 140) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0028090 k( 141) = ( 0.1315790 0.0759671 0.2148675), wk = 0.0028090 k( 142) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0028090 k( 143) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0028090 k( 144) = ( 0.1118421 0.0645721 0.1826374), wk = 0.0028090 k( 145) = ( 0.1052632 0.0607737 0.1718940), wk = 0.0028090 k( 146) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0028090 k( 147) = ( 0.0921053 0.0531770 0.1504073), wk = 0.0028090 k( 148) = ( 0.0855263 0.0493786 0.1396639), wk = 0.0028090 k( 149) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0028090 k( 150) = ( 0.0723684 0.0417819 0.1181771), wk = 0.0028090 k( 151) = ( 0.0657895 0.0379836 0.1074338), wk = 0.0028090 k( 152) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0028090 k( 153) = ( 0.0526316 0.0303869 0.0859470), wk = 0.0028090 k( 154) = ( 0.0460526 0.0265885 0.0752036), wk = 0.0028090 k( 155) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0028090 k( 156) = ( 0.0328947 0.0189918 0.0537169), wk = 0.0028090 k( 157) = ( 0.0263158 0.0151934 0.0429735), wk = 0.0028090 k( 158) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0028090 k( 159) = ( 0.0131579 0.0075967 0.0214868), wk = 0.0028090 k( 160) = ( 0.0065790 0.0037984 0.0107434), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0028090 k( 164) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0028090 k( 165) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0028090 k( 166) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0028090 k( 167) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0028090 k( 168) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0028090 k( 169) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0028090 k( 170) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0028090 k( 171) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0028090 k( 172) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0028090 k( 173) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0028090 k( 174) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0028090 k( 175) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0028090 k( 176) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0028090 k( 177) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0028090 k( 178) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0028090 k( 179) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0028090 k( 180) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0028090 k( 181) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0028090 k( 182) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0028090 k( 183) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0028090 k( 184) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0028090 k( 185) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0028090 k( 186) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0028090 k( 187) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0028090 k( 188) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0028090 k( 189) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0028090 k( 190) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0028090 k( 191) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0028090 k( 192) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0028090 k( 193) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0028090 k( 194) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0028090 k( 195) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0028090 k( 196) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0028090 k( 197) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0028090 k( 198) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0028090 k( 199) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0028090 k( 200) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0028090 k( 201) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0028090 k( 202) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0028090 k( 203) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0028090 k( 204) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0028090 k( 205) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0028090 k( 206) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0028090 k( 207) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0028090 k( 208) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0028090 k( 209) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 210) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 211) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028090 k( 212) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028090 k( 213) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028090 k( 214) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028090 k( 215) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028090 k( 216) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028090 k( 217) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028090 k( 218) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028090 k( 219) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028090 k( 220) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028090 k( 221) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028090 k( 222) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028090 k( 223) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028090 k( 224) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028090 k( 225) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028090 k( 226) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028090 k( 227) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028090 k( 228) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028090 k( 229) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028090 k( 230) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028090 k( 231) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028090 k( 232) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028090 k( 233) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028090 k( 234) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028090 k( 235) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028090 k( 236) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028090 k( 237) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028090 k( 238) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028090 k( 239) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028090 k( 240) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028090 k( 241) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028090 k( 242) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028090 k( 243) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 244) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 245) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028090 k( 246) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028090 k( 247) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028090 k( 248) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028090 k( 249) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028090 k( 250) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028090 k( 251) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028090 k( 252) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028090 k( 253) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028090 k( 254) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028090 k( 255) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028090 k( 256) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028090 k( 257) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028090 k( 258) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028090 k( 259) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028090 k( 260) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028090 k( 261) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028090 k( 262) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028090 k( 263) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 264) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028090 k( 265) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028090 k( 266) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028090 k( 267) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028090 k( 268) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028090 k( 269) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028090 k( 270) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028090 k( 271) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028090 k( 272) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028090 k( 273) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028090 k( 274) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028090 k( 275) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028090 k( 276) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028090 k( 277) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028090 k( 278) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028090 k( 279) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028090 k( 280) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028090 k( 281) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028090 k( 282) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028090 k( 283) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028090 k( 284) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028090 k( 285) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028090 k( 286) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028090 k( 287) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028090 k( 288) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028090 k( 289) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028090 k( 290) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028090 k( 291) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028090 k( 292) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028090 k( 293) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028090 k( 294) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028090 k( 295) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028090 k( 296) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028090 k( 297) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028090 k( 298) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028090 k( 299) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028090 k( 300) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028090 k( 301) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028090 k( 302) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 303) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028090 k( 304) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028090 k( 305) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028090 k( 306) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028090 k( 307) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028090 k( 308) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028090 k( 309) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028090 k( 310) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028090 k( 311) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028090 k( 312) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028090 k( 313) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028090 k( 314) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028090 k( 315) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028090 k( 316) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028090 k( 317) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028090 k( 318) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028090 k( 319) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028090 k( 320) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028090 k( 321) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028090 k( 322) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028090 k( 323) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028090 k( 324) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028090 k( 325) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028090 k( 326) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028090 k( 327) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028090 k( 328) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028090 k( 329) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028090 k( 330) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028090 k( 331) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028090 k( 332) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028090 k( 333) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028090 k( 334) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028090 k( 335) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028090 k( 336) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028090 k( 337) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028090 k( 338) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028090 k( 339) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028090 k( 340) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028090 k( 341) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028090 k( 342) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028090 k( 343) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028090 k( 344) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028090 k( 345) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028090 k( 346) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028090 k( 347) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028090 k( 348) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028090 k( 349) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028090 k( 350) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028090 k( 351) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028090 k( 352) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028090 k( 353) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028090 k( 354) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028090 k( 355) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028090 k( 356) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028090 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0028090 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0028090 k( 4) = ( 0.0277778 0.0000000 0.0277778), wk = 0.0028090 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0028090 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0028090 k( 7) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0028090 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0028090 k( 9) = ( 0.0740741 0.0000000 0.0740741), wk = 0.0028090 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0028090 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0028090 k( 12) = ( 0.1018518 -0.0000000 0.1018519), wk = 0.0028090 k( 13) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0028090 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0028090 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0028090 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0028090 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0028090 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0028090 k( 19) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0028090 k( 20) = ( 0.1759259 0.0000000 0.1759259), wk = 0.0028090 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0028090 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0028090 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0028090 k( 24) = ( 0.2129630 -0.0000000 0.2129630), wk = 0.0028090 k( 25) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0028090 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0028090 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0028090 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028090 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0028090 k( 30) = ( 0.2685185 0.0000000 0.2685185), wk = 0.0028090 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0028090 k( 32) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0028090 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0028090 k( 34) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0028090 k( 35) = ( 0.3148148 -0.0000000 0.3148148), wk = 0.0028090 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0028090 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0028090 k( 38) = ( 0.3425926 0.0000000 0.3425926), wk = 0.0028090 k( 39) = ( 0.3518519 -0.0000000 0.3518519), wk = 0.0028090 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0028090 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0028090 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0028090 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0028090 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0028090 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0028090 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0028090 k( 47) = ( 0.4259259 0.0000000 0.4259259), wk = 0.0028090 k( 48) = ( 0.4351852 0.0000000 0.4351852), wk = 0.0028090 k( 49) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0028090 k( 50) = ( 0.4537037 -0.0000000 0.4537037), wk = 0.0028090 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0028090 k( 52) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0028090 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0028090 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0028090 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028090 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028090 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028090 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028090 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028090 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028090 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028090 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028090 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028090 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028090 k( 67) = ( 0.5000000 0.1018518 0.6018519), wk = 0.0028090 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028090 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028090 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028090 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028090 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0028090 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028090 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028090 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028090 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028090 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028090 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028090 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028090 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028090 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028090 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028090 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 85) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028090 k( 86) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028090 k( 87) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028090 k( 88) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028090 k( 89) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028090 k( 90) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028090 k( 91) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028090 k( 92) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028090 k( 93) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028090 k( 94) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028090 k( 95) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028090 k( 96) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028090 k( 97) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028090 k( 98) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028090 k( 99) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028090 k( 100) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028090 k( 101) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028090 k( 102) = ( 0.3815789 0.3684210 0.7500000), wk = 0.0028090 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 105) = ( 0.3684211 0.3684210 0.7368421), wk = 0.0028090 k( 106) = ( 0.3618421 0.3618421 0.7236842), wk = 0.0028090 k( 107) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0028090 k( 108) = ( 0.3486842 0.3486842 0.6973684), wk = 0.0028090 k( 109) = ( 0.3421053 0.3421053 0.6842105), wk = 0.0028090 k( 110) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0028090 k( 111) = ( 0.3289474 0.3289474 0.6578947), wk = 0.0028090 k( 112) = ( 0.3223684 0.3223684 0.6447368), wk = 0.0028090 k( 113) = ( 0.3157895 0.3157895 0.6315790), wk = 0.0028090 k( 114) = ( 0.3092105 0.3092105 0.6184211), wk = 0.0028090 k( 115) = ( 0.3026316 0.3026316 0.6052632), wk = 0.0028090 k( 116) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0028090 k( 117) = ( 0.2894737 0.2894737 0.5789474), wk = 0.0028090 k( 118) = ( 0.2828947 0.2828947 0.5657895), wk = 0.0028090 k( 119) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0028090 k( 120) = ( 0.2697368 0.2697368 0.5394737), wk = 0.0028090 k( 121) = ( 0.2631579 0.2631579 0.5263158), wk = 0.0028090 k( 122) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0028090 k( 123) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028090 k( 124) = ( 0.2434210 0.2434210 0.4868421), wk = 0.0028090 k( 125) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0028090 k( 126) = ( 0.2302632 0.2302632 0.4605263), wk = 0.0028090 k( 127) = ( 0.2236842 0.2236842 0.4473684), wk = 0.0028090 k( 128) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0028090 k( 129) = ( 0.2105263 0.2105263 0.4210526), wk = 0.0028090 k( 130) = ( 0.2039474 0.2039474 0.4078947), wk = 0.0028090 k( 131) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0028090 k( 132) = ( 0.1907895 0.1907895 0.3815789), wk = 0.0028090 k( 133) = ( 0.1842105 0.1842105 0.3684211), wk = 0.0028090 k( 134) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0028090 k( 135) = ( 0.1710526 0.1710526 0.3421053), wk = 0.0028090 k( 136) = ( 0.1644737 0.1644737 0.3289474), wk = 0.0028090 k( 137) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0028090 k( 138) = ( 0.1513158 0.1513158 0.3026316), wk = 0.0028090 k( 139) = ( 0.1447368 0.1447368 0.2894737), wk = 0.0028090 k( 140) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0028090 k( 141) = ( 0.1315790 0.1315790 0.2631579), wk = 0.0028090 k( 142) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0028090 k( 143) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0028090 k( 144) = ( 0.1118421 0.1118421 0.2236842), wk = 0.0028090 k( 145) = ( 0.1052632 0.1052632 0.2105263), wk = 0.0028090 k( 146) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0028090 k( 147) = ( 0.0921053 0.0921053 0.1842105), wk = 0.0028090 k( 148) = ( 0.0855263 0.0855263 0.1710526), wk = 0.0028090 k( 149) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0028090 k( 150) = ( 0.0723684 0.0723684 0.1447368), wk = 0.0028090 k( 151) = ( 0.0657895 0.0657895 0.1315790), wk = 0.0028090 k( 152) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0028090 k( 153) = ( 0.0526316 0.0526316 0.1052632), wk = 0.0028090 k( 154) = ( 0.0460526 0.0460526 0.0921053), wk = 0.0028090 k( 155) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0028090 k( 156) = ( 0.0328947 0.0328947 0.0657895), wk = 0.0028090 k( 157) = ( 0.0263158 0.0263158 0.0526316), wk = 0.0028090 k( 158) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0028090 k( 159) = ( 0.0131579 0.0131579 0.0263158), wk = 0.0028090 k( 160) = ( 0.0065790 0.0065789 0.0131579), wk = 0.0028090 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028090 k( 163) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0028090 k( 164) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0028090 k( 165) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0028090 k( 166) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0028090 k( 167) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0028090 k( 168) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0028090 k( 169) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0028090 k( 170) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0028090 k( 171) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0028090 k( 172) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0028090 k( 173) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0028090 k( 174) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0028090 k( 175) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0028090 k( 176) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0028090 k( 177) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0028090 k( 178) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0028090 k( 179) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0028090 k( 180) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0028090 k( 181) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0028090 k( 182) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0028090 k( 183) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0028090 k( 184) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0028090 k( 185) = ( 0.2446809 0.2446808 0.2446809), wk = 0.0028090 k( 186) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0028090 k( 187) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0028090 k( 188) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0028090 k( 189) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0028090 k( 190) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0028090 k( 191) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0028090 k( 192) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0028090 k( 193) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0028090 k( 194) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0028090 k( 195) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0028090 k( 196) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0028090 k( 197) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0028090 k( 198) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0028090 k( 199) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0028090 k( 200) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0028090 k( 201) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0028090 k( 202) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0028090 k( 203) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0028090 k( 204) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0028090 k( 205) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0028090 k( 206) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0028090 k( 207) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0028090 k( 208) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0028090 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 211) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028090 k( 212) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028090 k( 213) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028090 k( 214) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028090 k( 215) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028090 k( 216) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0028090 k( 217) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028090 k( 218) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028090 k( 219) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028090 k( 220) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028090 k( 221) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028090 k( 222) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028090 k( 223) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028090 k( 224) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028090 k( 225) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028090 k( 226) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028090 k( 227) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028090 k( 228) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028090 k( 229) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028090 k( 230) = ( 0.5757576 0.3484848 0.5757576), wk = 0.0028090 k( 231) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028090 k( 232) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028090 k( 233) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028090 k( 234) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028090 k( 235) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028090 k( 236) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028090 k( 237) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028090 k( 238) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028090 k( 239) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028090 k( 240) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028090 k( 241) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028090 k( 242) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028090 k( 243) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 244) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 245) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028090 k( 246) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028090 k( 247) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028090 k( 248) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028090 k( 249) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028090 k( 250) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028090 k( 251) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028090 k( 252) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028090 k( 253) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028090 k( 254) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028090 k( 255) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028090 k( 256) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028090 k( 257) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028090 k( 258) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028090 k( 259) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028090 k( 260) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028090 k( 261) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028090 k( 262) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028090 k( 263) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 264) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028090 k( 265) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028090 k( 266) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028090 k( 267) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028090 k( 268) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028090 k( 269) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028090 k( 270) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028090 k( 271) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028090 k( 272) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028090 k( 273) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028090 k( 274) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028090 k( 275) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028090 k( 276) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028090 k( 277) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028090 k( 278) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028090 k( 279) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028090 k( 280) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028090 k( 281) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028090 k( 282) = ( 0.5000000 0.3684210 0.6315789), wk = 0.0028090 k( 283) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028090 k( 284) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028090 k( 285) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028090 k( 286) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028090 k( 287) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028090 k( 288) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028090 k( 289) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028090 k( 290) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028090 k( 291) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028090 k( 292) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028090 k( 293) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028090 k( 294) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028090 k( 295) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028090 k( 296) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028090 k( 297) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028090 k( 298) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028090 k( 299) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028090 k( 300) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028090 k( 301) = ( 0.5000000 0.4934210 0.5065789), wk = 0.0028090 k( 302) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028090 k( 304) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028090 k( 305) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028090 k( 306) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028090 k( 307) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028090 k( 308) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028090 k( 309) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028090 k( 310) = ( 0.4734849 0.4734848 0.5530303), wk = 0.0028090 k( 311) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028090 k( 312) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028090 k( 313) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028090 k( 314) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028090 k( 315) = ( 0.4545455 0.4545454 0.5909091), wk = 0.0028090 k( 316) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028090 k( 317) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028090 k( 318) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028090 k( 319) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028090 k( 320) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028090 k( 321) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028090 k( 322) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028090 k( 323) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028090 k( 324) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028090 k( 325) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028090 k( 326) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028090 k( 327) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028090 k( 328) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028090 k( 329) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028090 k( 330) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028090 k( 331) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028090 k( 332) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028090 k( 333) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028090 k( 334) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028090 k( 335) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028090 k( 336) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028090 k( 337) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028090 k( 338) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028090 k( 339) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028090 k( 340) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028090 k( 341) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028090 k( 342) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028090 k( 343) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028090 k( 344) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028090 k( 345) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028090 k( 346) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028090 k( 347) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028090 k( 348) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028090 k( 349) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028090 k( 350) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028090 k( 351) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028090 k( 352) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028090 k( 353) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028090 k( 354) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028090 k( 355) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028090 k( 356) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028090 Dense grid: 45863 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 114, 24) NL pseudopotentials 0.06 Mb ( 57, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 114, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./ScSb.save/charge-density.dat Starting wfc are 28 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 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.1 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.3 secs Computing kpt #: 23 total cpu time spent up to now is 5.4 secs Computing kpt #: 24 total cpu time spent up to now is 5.6 secs Computing kpt #: 25 total cpu time spent up to now is 5.7 secs Computing kpt #: 26 total cpu time spent up to now is 5.8 secs Computing kpt #: 27 total cpu time spent up to now is 5.9 secs Computing kpt #: 28 total cpu time spent up to now is 6.0 secs Computing kpt #: 29 total cpu time spent up to now is 6.2 secs Computing kpt #: 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Computing kpt #: 62 total cpu time spent up to now is 10.0 secs Computing kpt #: 63 total cpu time spent up to now is 10.1 secs Computing kpt #: 64 total cpu time spent up to now is 10.3 secs Computing kpt #: 65 total cpu time spent up to now is 10.5 secs Computing kpt #: 66 total cpu time spent up to now is 10.6 secs Computing kpt #: 67 total cpu time spent up to now is 10.8 secs Computing kpt #: 68 total cpu time spent up to now is 11.0 secs Computing kpt #: 69 total cpu time spent up to now is 11.1 secs Computing kpt #: 70 total cpu time spent up to now is 11.3 secs Computing kpt #: 71 total cpu time spent up to now is 11.4 secs Computing kpt #: 72 total cpu time spent up to now is 11.6 secs Computing kpt #: 73 total cpu time spent up to now is 11.8 secs Computing kpt #: 74 total cpu time spent up to now is 11.9 secs Computing kpt #: 75 total cpu time spent up to now is 12.1 secs Computing kpt #: 76 total cpu time spent up to now is 12.2 secs Computing kpt #: 77 total cpu time spent up to now is 12.4 secs Computing kpt #: 78 total cpu time spent up to now is 12.5 secs Computing kpt #: 79 total cpu time spent up to now is 12.7 secs Computing kpt #: 80 total cpu time spent up to now is 12.8 secs Computing kpt #: 81 total cpu time spent up to now is 13.0 secs Computing kpt #: 82 total cpu time spent up to now is 13.1 secs Computing kpt #: 83 total cpu time spent up to now is 13.2 secs Computing kpt #: 84 total cpu time spent up to now is 13.3 secs Computing kpt #: 85 total cpu time spent up to now is 13.4 secs Computing kpt #: 86 total cpu time spent up to now is 13.6 secs Computing kpt #: 87 total cpu time spent up to now is 13.7 secs Computing kpt #: 88 total cpu time spent up to now is 13.9 secs Computing kpt #: 89 total cpu time spent up to now is 14.0 secs Computing kpt #: 90 total cpu time spent up to now is 14.1 secs Computing kpt #: 91 total cpu time spent up to now is 14.3 secs Computing kpt #: 92 total cpu time spent up to now is 14.4 secs Computing kpt #: 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Computing kpt #: 124 total cpu time spent up to now is 18.3 secs Computing kpt #: 125 total cpu time spent up to now is 18.4 secs Computing kpt #: 126 total cpu time spent up to now is 18.5 secs Computing kpt #: 127 total cpu time spent up to now is 18.6 secs Computing kpt #: 128 total cpu time spent up to now is 18.7 secs Computing kpt #: 129 total cpu time spent up to now is 18.8 secs Computing kpt #: 130 total cpu time spent up to now is 18.9 secs Computing kpt #: 131 total cpu time spent up to now is 19.0 secs Computing kpt #: 132 total cpu time spent up to now is 19.1 secs Computing kpt #: 133 total cpu time spent up to now is 19.2 secs Computing kpt #: 134 total cpu time spent up to now is 19.3 secs Computing kpt #: 135 total cpu time spent up to now is 19.4 secs Computing kpt #: 136 total cpu time spent up to now is 19.5 secs Computing kpt #: 137 total cpu time spent up to now is 19.7 secs Computing kpt #: 138 total cpu time spent up to now is 19.8 secs Computing kpt #: 139 total cpu time spent up to now is 19.9 secs Computing kpt #: 140 total cpu time spent up to now is 20.0 secs Computing kpt #: 141 total cpu time spent up to now is 20.1 secs Computing kpt #: 142 total cpu time spent up to now is 20.2 secs Computing kpt #: 143 total cpu time spent up to now is 20.3 secs Computing kpt #: 144 total cpu time spent up to now is 20.4 secs Computing kpt #: 145 total cpu time spent up to now is 20.5 secs Computing kpt #: 146 total cpu time spent up to now is 20.6 secs Computing kpt #: 147 total cpu time spent up to now is 20.7 secs Computing kpt #: 148 total cpu time spent up to now is 20.9 secs Computing kpt #: 149 total cpu time spent up to now is 21.0 secs Computing kpt #: 150 total cpu time spent up to now is 21.1 secs Computing kpt #: 151 total cpu time spent up to now is 21.2 secs Computing kpt #: 152 total cpu time spent up to now is 21.3 secs Computing kpt #: 153 total cpu time spent up to now is 21.4 secs Computing kpt #: 154 total cpu time spent up 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Computing kpt #: 170 total cpu time spent up to now is 24.1 secs Computing kpt #: 171 total cpu time spent up to now is 24.3 secs Computing kpt #: 172 total cpu time spent up to now is 24.4 secs Computing kpt #: 173 total cpu time spent up to now is 24.5 secs Computing kpt #: 174 total cpu time spent up to now is 24.6 secs Computing kpt #: 175 total cpu time spent up to now is 24.7 secs Computing kpt #: 176 total cpu time spent up to now is 24.8 secs Computing kpt #: 177 total cpu time spent up to now is 25.0 secs Computing kpt #: 178 total cpu time spent up to now is 25.1 secs Computing kpt #: 179 total cpu time spent up to now is 25.2 secs Computing kpt #: 180 total cpu time spent up to now is 25.3 secs Computing kpt #: 181 total cpu time spent up to now is 25.4 secs Computing kpt #: 182 total cpu time spent up to now is 25.5 secs Computing kpt #: 183 total cpu time spent up to now is 25.7 secs Computing kpt #: 184 total cpu time spent up to now is 25.8 secs Computing kpt #: 185 total cpu time spent up to now is 25.9 secs Computing kpt #: 186 total cpu time spent up to now is 26.0 secs Computing kpt #: 187 total cpu time spent up to now is 26.1 secs Computing kpt #: 188 total cpu time spent up to now is 26.3 secs Computing kpt #: 189 total cpu time spent up to now is 26.4 secs Computing kpt #: 190 total cpu time spent up to now is 26.5 secs Computing kpt #: 191 total cpu time spent up to now is 26.6 secs Computing kpt #: 192 total cpu time spent up to now is 26.8 secs Computing kpt #: 193 total cpu time spent up to now is 26.9 secs Computing kpt #: 194 total cpu time spent up to now is 27.0 secs Computing kpt #: 195 total cpu time spent up to now is 27.1 secs Computing kpt #: 196 total cpu time spent up to now is 27.3 secs Computing kpt #: 197 total cpu time spent up to now is 27.4 secs Computing kpt #: 198 total cpu time spent up to now is 27.5 secs Computing kpt #: 199 total cpu time spent up to now is 27.7 secs Computing kpt #: 200 total cpu time spent up to now is 27.8 secs Computing kpt #: 201 total cpu time spent up to now is 27.9 secs Computing kpt #: 202 total cpu time spent up to now is 28.0 secs Computing kpt #: 203 total cpu time spent up to now is 28.2 secs Computing kpt #: 204 total cpu time spent up to now is 28.3 secs Computing kpt #: 205 total cpu time spent up to now is 28.5 secs Computing kpt #: 206 total cpu time spent up to now is 28.6 secs Computing kpt #: 207 total cpu time spent up to now is 28.7 secs Computing kpt #: 208 total cpu time spent up to now is 28.9 secs Computing kpt #: 209 total cpu time spent up to now is 29.0 secs Computing kpt #: 210 total cpu time spent up to now is 29.1 secs Computing kpt #: 211 total cpu time spent up to now is 29.2 secs Computing kpt #: 212 total cpu time spent up to now is 29.4 secs Computing kpt #: 213 total cpu time spent up to now is 29.5 secs Computing kpt #: 214 total cpu time spent up to now is 29.6 secs Computing kpt #: 215 total cpu time spent up to now is 29.8 secs Computing kpt #: 216 total cpu time spent up to now is 29.9 secs Computing kpt #: 217 total cpu time spent up to now is 30.0 secs Computing kpt #: 218 total cpu time spent up to now is 30.1 secs Computing kpt #: 219 total cpu time spent up to now is 30.3 secs Computing kpt #: 220 total cpu time spent up to now is 30.4 secs Computing kpt #: 221 total cpu time spent up to now is 30.5 secs Computing kpt #: 222 total cpu time spent up to now is 30.6 secs Computing kpt #: 223 total cpu time spent up to now is 30.8 secs Computing kpt #: 224 total cpu time spent up to now is 30.9 secs Computing kpt #: 225 total cpu time spent up to now is 31.0 secs Computing kpt #: 226 total cpu time spent up to now is 31.1 secs Computing kpt #: 227 total cpu time spent up to now is 31.2 secs Computing kpt #: 228 total cpu time spent up to now is 31.4 secs Computing kpt #: 229 total cpu time spent up to now is 31.5 secs Computing kpt #: 230 total cpu time spent up to now is 31.6 secs Computing kpt #: 231 total cpu time spent up to now is 31.7 secs Computing kpt #: 232 total cpu time spent up to now is 31.8 secs Computing kpt #: 233 total cpu time spent up to now is 32.0 secs Computing kpt #: 234 total cpu time spent up to now is 32.1 secs Computing kpt #: 235 total cpu time spent up to now is 32.2 secs Computing kpt #: 236 total cpu time spent up to now is 32.3 secs Computing kpt #: 237 total cpu time spent up to now is 32.4 secs Computing kpt #: 238 total cpu time spent up to now is 32.5 secs Computing kpt #: 239 total cpu time spent up to now is 32.6 secs Computing kpt #: 240 total cpu time spent up to now is 32.8 secs Computing kpt #: 241 total cpu time spent up to now is 32.9 secs Computing kpt #: 242 total cpu time spent up to now is 33.0 secs Computing kpt #: 243 total cpu time spent up to now is 33.1 secs Computing kpt #: 244 total cpu time spent up to now is 33.2 secs Computing kpt #: 245 total cpu time spent up to now is 33.4 secs Computing kpt #: 246 total cpu time spent up to now is 33.5 secs Computing kpt #: 247 total cpu time spent up to now is 33.6 secs Computing kpt #: 248 total cpu time spent up to now is 33.8 secs Computing kpt #: 249 total cpu time spent up to now is 34.0 secs Computing kpt #: 250 total cpu time spent up to now is 34.1 secs Computing kpt #: 251 total cpu time spent up to now is 34.2 secs Computing kpt #: 252 total cpu time spent up to now is 34.4 secs Computing kpt #: 253 total cpu time spent up to now is 34.5 secs Computing kpt #: 254 total cpu time spent up to now is 34.7 secs Computing kpt #: 255 total cpu time spent up to now is 34.9 secs Computing kpt #: 256 total cpu time spent up to now is 35.0 secs Computing kpt #: 257 total cpu time spent up to now is 35.1 secs Computing kpt #: 258 total cpu time spent up to now is 35.2 secs Computing kpt #: 259 total cpu time spent up to now is 35.4 secs Computing kpt #: 260 total cpu time spent up to now is 35.5 secs Computing kpt #: 261 total cpu time spent up to now is 35.9 secs Computing kpt #: 262 total cpu time spent up to now is 36.0 secs Computing kpt #: 263 total cpu time spent up to now is 36.1 secs Computing kpt #: 264 total cpu time spent up to now is 36.8 secs Computing kpt #: 265 total cpu time spent up to now is 36.9 secs Computing kpt #: 266 total cpu time spent up to now is 37.0 secs Computing kpt #: 267 total cpu time spent up to now is 37.1 secs Computing kpt #: 268 total cpu time spent up to now is 37.3 secs Computing kpt #: 269 total cpu time spent up to now is 37.4 secs Computing kpt #: 270 total cpu time spent up to now is 37.5 secs Computing kpt #: 271 total cpu time spent up to now is 37.6 secs Computing kpt #: 272 total cpu time spent up to now is 37.8 secs Computing kpt #: 273 total cpu time spent up to now is 37.9 secs Computing kpt #: 274 total cpu time spent up to now is 38.0 secs Computing kpt #: 275 total cpu time spent up to now is 38.1 secs Computing kpt #: 276 total cpu time spent up to now is 38.3 secs Computing kpt #: 277 total cpu time spent up to now is 38.4 secs Computing kpt #: 278 total cpu time spent up to now is 38.5 secs Computing kpt #: 279 total cpu time spent up to now is 38.7 secs Computing kpt #: 280 total cpu time spent up to now is 38.9 secs Computing kpt #: 281 total cpu time spent up to now is 39.2 secs Computing kpt #: 282 total cpu time spent up to now is 39.4 secs Computing kpt #: 283 total cpu time spent up to now is 39.6 secs Computing kpt #: 284 total cpu time spent up to now is 39.8 secs Computing kpt #: 285 total cpu time spent up to now is 40.0 secs Computing kpt #: 286 total cpu time spent up to now is 40.1 secs Computing kpt #: 287 total cpu time spent up to now is 40.2 secs Computing kpt #: 288 total cpu time spent up to now is 40.4 secs Computing kpt #: 289 total cpu time spent up to now is 40.5 secs Computing kpt #: 290 total cpu time spent up to now is 40.6 secs Computing kpt #: 291 total cpu time spent up to now is 40.7 secs Computing kpt #: 292 total cpu time spent up to now is 40.8 secs Computing kpt #: 293 total cpu time spent up to now is 41.0 secs Computing kpt #: 294 total cpu time spent up to now is 41.1 secs Computing kpt #: 295 total cpu time spent up to now is 41.2 secs Computing kpt #: 296 total cpu time spent up to now is 41.4 secs Computing kpt #: 297 total cpu time spent up to now is 41.5 secs Computing kpt #: 298 total cpu time spent up to now is 41.6 secs Computing kpt #: 299 total cpu time spent up to now is 41.8 secs Computing kpt #: 300 total cpu time spent up to now is 41.9 secs Computing kpt #: 301 total cpu time spent up to now is 42.0 secs Computing kpt #: 302 total cpu time spent up to now is 42.1 secs Computing kpt #: 303 total cpu time spent up to now is 42.3 secs Computing kpt #: 304 total cpu time spent up to now is 42.4 secs Computing kpt #: 305 total cpu time spent up to now is 42.5 secs Computing kpt #: 306 total cpu time spent up to now is 42.6 secs Computing kpt #: 307 total cpu time spent up to now is 42.8 secs Computing kpt #: 308 total cpu time spent up to now is 42.9 secs Computing kpt #: 309 total cpu time spent up to now is 43.0 secs Computing kpt #: 310 total cpu time spent up to now is 43.2 secs Computing kpt #: 311 total cpu time spent up to now is 43.3 secs Computing kpt #: 312 total cpu time spent up to now is 43.4 secs Computing kpt #: 313 total cpu time spent up to now is 43.5 secs Computing kpt #: 314 total cpu time spent up to now is 43.7 secs Computing kpt #: 315 total cpu time spent up to now is 43.8 secs Computing kpt #: 316 total cpu time spent up to now is 43.9 secs Computing kpt #: 317 total cpu time spent up to now is 44.0 secs Computing kpt #: 318 total cpu time spent up to now is 44.1 secs Computing kpt #: 319 total cpu time spent up to now is 44.3 secs Computing kpt #: 320 total cpu time spent up to now is 44.4 secs Computing kpt #: 321 total cpu time spent up to now is 44.5 secs Computing kpt #: 322 total cpu time spent up to now is 44.6 secs Computing kpt #: 323 total cpu time spent up to now is 44.7 secs Computing kpt #: 324 total cpu time spent up to now is 44.9 secs Computing kpt #: 325 total cpu time spent up to now is 45.0 secs Computing kpt #: 326 total cpu time spent up to now is 45.1 secs Computing kpt #: 327 total cpu time spent up to now is 45.2 secs Computing kpt #: 328 total cpu time spent up to now is 45.3 secs Computing kpt #: 329 total cpu time spent up to now is 45.4 secs Computing kpt #: 330 total cpu time spent up to now is 45.6 secs Computing kpt #: 331 total cpu time spent up to now is 45.7 secs Computing kpt #: 332 total cpu time spent up to now is 45.8 secs Computing kpt #: 333 total cpu time spent up to now is 45.9 secs Computing kpt #: 334 total cpu time spent up to now is 46.0 secs Computing kpt #: 335 total cpu time spent up to now is 46.1 secs Computing kpt #: 336 total cpu time spent up to now is 46.2 secs Computing kpt #: 337 total cpu time spent up to now is 46.4 secs Computing kpt #: 338 total cpu time spent up to now is 46.5 secs Computing kpt #: 339 total cpu time spent up to now is 46.7 secs Computing kpt #: 340 total cpu time spent up to now is 46.9 secs Computing kpt #: 341 total cpu time spent up to now is 47.1 secs Computing kpt #: 342 total cpu time spent up to now is 47.3 secs Computing kpt #: 343 total cpu time spent up to now is 47.5 secs Computing kpt #: 344 total cpu time spent up to now is 47.6 secs Computing kpt #: 345 total cpu time spent up to now is 47.7 secs Computing kpt #: 346 total cpu time spent up to now is 47.9 secs Computing kpt #: 347 total cpu time spent up to now is 48.1 secs Computing kpt #: 348 total cpu time spent up to now is 48.2 secs Computing kpt #: 349 total cpu time spent up to now is 48.4 secs Computing kpt #: 350 total cpu time spent up to now is 48.5 secs Computing kpt #: 351 total cpu time spent up to now is 48.7 secs Computing kpt #: 352 total cpu time spent up to now is 48.8 secs Computing kpt #: 353 total cpu time spent up to now is 48.9 secs Computing kpt #: 354 total cpu time spent up to now is 49.0 secs Computing kpt #: 355 total cpu time spent up to now is 49.2 secs Computing kpt #: 356 total cpu time spent up to now is 49.3 secs ethr = 6.25E-08, avg # of iterations = 19.0 total cpu time spent up to now is 49.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8553 -1.8553 9.2179 9.2179 9.3502 9.3502 9.3502 9.3502 9.3736 9.3736 9.6957 9.6957 9.6957 9.6957 10.0661 10.0661 k = 0.0093-0.0053 0.0076 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8540 -1.8540 9.1801 9.1801 9.3464 9.3464 9.3684 9.3684 9.3697 9.3697 9.6798 9.6798 9.6961 9.6961 10.0740 10.0742 k = 0.0185-0.0107 0.0151 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7682 -19.7682 -19.7682 -19.7682 -1.8500 -1.8500 9.1031 9.1031 9.3313 9.3313 9.3578 9.3578 9.3787 9.3787 9.6632 9.6632 9.6973 9.6973 10.0968 10.0968 k = 0.0278-0.0160 0.0227 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7684 -19.7684 -19.7683 -19.7683 -1.8434 -1.8434 9.0113 9.0113 9.3014 9.3014 9.3373 9.3373 9.3477 9.3477 9.6861 9.6861 9.6993 9.6993 10.1319 10.1319 k = 0.0370-0.0214 0.0302 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2759 -20.2759 -19.7685 -19.7685 -19.7684 -19.7684 -1.8342 -1.8342 8.9094 8.9094 9.2608 9.2608 9.2609 9.2609 9.3367 9.3367 9.7021 9.7021 9.7409 9.7409 10.1764 10.1764 k = 0.0463-0.0267 0.0378 ( 2089 PWs) bands (ev): -41.3213 -41.3213 -20.2761 -20.2761 -19.7687 -19.7687 -19.7685 -19.7685 -1.8223 -1.8223 8.7984 8.7984 9.1722 9.1722 9.2139 9.2139 9.3237 9.3237 9.7057 9.7057 9.8092 9.8092 10.2276 10.2276 k = 0.0556-0.0321 0.0454 ( 2089 PWs) bands (ev): -41.3212 -41.3212 -20.2763 -20.2763 -19.7690 -19.7690 -19.7686 -19.7686 -1.8079 -1.8079 8.6791 8.6791 9.0824 9.0824 9.1626 9.1626 9.3083 9.3083 9.7101 9.7101 9.8829 9.8829 10.2833 10.2833 k = 0.0648-0.0374 0.0529 ( 2089 PWs) bands (ev): -41.3212 -41.3212 -20.2765 -20.2765 -19.7693 -19.7693 -19.7688 -19.7688 -1.7909 -1.7909 8.5524 8.5524 8.9953 8.9953 9.1087 9.1087 9.2905 9.2905 9.7153 9.7153 9.9584 9.9584 10.3420 10.3420 k = 0.0741-0.0428 0.0605 ( 2081 PWs) bands (ev): -41.3211 -41.3211 -20.2767 -20.2767 -19.7696 -19.7696 -19.7689 -19.7689 -1.7714 -1.7714 8.4199 8.4199 8.9121 8.9121 9.0533 9.0533 9.2704 9.2704 9.7212 9.7212 10.0345 10.0345 10.4024 10.4024 k = 0.0833-0.0481 0.0680 ( 2073 PWs) bands (ev): -41.3211 -41.3211 -20.2769 -20.2769 -19.7699 -19.7699 -19.7691 -19.7691 -1.7495 -1.7495 8.2831 8.2831 8.8329 8.8329 8.9974 8.9974 9.2481 9.2481 9.7278 9.7278 10.1101 10.1101 10.4636 10.4636 k = 0.0926-0.0535 0.0756 ( 2073 PWs) bands (ev): -41.3210 -41.3210 -20.2772 -20.2772 -19.7703 -19.7703 -19.7693 -19.7693 -1.7251 -1.7251 8.1435 8.1435 8.7574 8.7574 8.9413 8.9413 9.2236 9.2236 9.7352 9.7352 10.1848 10.1848 10.5248 10.5248 k = 0.1019-0.0588 0.0832 ( 2073 PWs) bands (ev): -41.3210 -41.3210 -20.2775 -20.2775 -19.7708 -19.7708 -19.7696 -19.7696 -1.6984 -1.6984 8.0023 8.0023 8.6852 8.6852 8.8855 8.8855 9.1972 9.1972 9.7433 9.7433 10.2581 10.2581 10.5853 10.5853 k = 0.1111-0.0642 0.0907 ( 2065 PWs) bands (ev): -41.3209 -41.3209 -20.2778 -20.2778 -19.7712 -19.7712 -19.7698 -19.7698 -1.6693 -1.6693 7.8606 7.8606 8.6160 8.6160 8.8306 8.8306 9.1690 9.1690 9.7520 9.7520 10.3296 10.3296 10.6447 10.6447 k = 0.1204-0.0695 0.0983 ( 2065 PWs) bands (ev): -41.3208 -41.3208 -20.2782 -20.2782 -19.7718 -19.7718 -19.7701 -19.7701 -1.6380 -1.6380 7.7191 7.7191 8.5496 8.5496 8.7765 8.7765 9.1392 9.1392 9.7614 9.7614 10.3991 10.3991 10.7024 10.7024 k = 0.1296-0.0748 0.1058 ( 2069 PWs) bands (ev): -41.3208 -41.3208 -20.2786 -20.2786 -19.7724 -19.7724 -19.7704 -19.7704 -1.6046 -1.6046 7.5784 7.5784 8.4858 8.4858 8.7236 8.7236 9.1078 9.1078 9.7715 9.7715 10.4663 10.4663 10.7580 10.7580 k = 0.1389-0.0802 0.1134 ( 2073 PWs) bands (ev): -41.3207 -41.3207 -20.2790 -20.2790 -19.7730 -19.7730 -19.7708 -19.7708 -1.5691 -1.5691 7.4393 7.4393 8.4244 8.4244 8.6719 8.6719 9.0751 9.0751 9.7821 9.7821 10.5308 10.5308 10.8113 10.8113 k = 0.1481-0.0855 0.1210 ( 2057 PWs) bands (ev): -41.3206 -41.3206 -20.2794 -20.2794 -19.7736 -19.7736 -19.7711 -19.7711 -1.5316 -1.5316 7.3021 7.3021 8.3656 8.3656 8.6219 8.6219 9.0414 9.0414 9.7934 9.7934 10.5923 10.5923 10.8617 10.8617 k = 0.1574-0.0909 0.1285 ( 2061 PWs) bands (ev): -41.3205 -41.3205 -20.2799 -20.2799 -19.7742 -19.7742 -19.7714 -19.7714 -1.4922 -1.4922 7.1671 7.1671 8.3089 8.3089 8.5732 8.5732 9.0065 9.0065 9.8051 9.8051 10.6507 10.6507 10.9091 10.9091 k = 0.1667-0.0962 0.1361 ( 2061 PWs) bands (ev): -41.3204 -41.3204 -20.2804 -20.2804 -19.7749 -19.7749 -19.7718 -19.7718 -1.4511 -1.4511 7.0349 7.0349 8.2545 8.2545 8.5262 8.5262 8.9708 8.9708 9.8174 9.8174 10.7057 10.7057 10.9531 10.9531 k = 0.1759-0.1016 0.1436 ( 2061 PWs) bands (ev): -41.3203 -41.3203 -20.2809 -20.2809 -19.7757 -19.7757 -19.7722 -19.7722 -1.4082 -1.4082 6.9055 6.9055 8.2022 8.2022 8.4808 8.4808 8.9344 8.9344 9.8302 9.8302 10.7570 10.7570 10.9936 10.9936 k = 0.1852-0.1069 0.1512 ( 2061 PWs) bands (ev): -41.3202 -41.3202 -20.2814 -20.2814 -19.7764 -19.7764 -19.7726 -19.7726 -1.3638 -1.3638 6.7793 6.7793 8.1521 8.1521 8.4372 8.4372 8.8975 8.8975 9.8434 9.8434 10.8045 10.8045 11.0303 11.0303 k = 0.1944-0.1123 0.1588 ( 2073 PWs) bands (ev): -41.3201 -41.3201 -20.2820 -20.2820 -19.7773 -19.7773 -19.7730 -19.7730 -1.3180 -1.3180 6.6565 6.6565 8.1042 8.1042 8.3953 8.3953 8.8602 8.8602 9.8569 9.8569 10.8479 10.8479 11.0630 11.0630 k = 0.2037-0.1176 0.1663 ( 2073 PWs) bands (ev): -41.3200 -41.3200 -20.2825 -20.2825 -19.7781 -19.7781 -19.7734 -19.7734 -1.2708 -1.2708 6.5373 6.5373 8.0584 8.0584 8.3552 8.3552 8.8226 8.8226 9.8709 9.8709 10.8873 10.8873 11.0918 11.0918 k = 0.2130-0.1230 0.1739 ( 2069 PWs) bands (ev): -41.3199 -41.3199 -20.2831 -20.2831 -19.7788 -19.7788 -19.7739 -19.7739 -1.2225 -1.2225 6.4220 6.4220 8.0146 8.0146 8.3169 8.3169 8.7850 8.7850 9.8852 9.8852 10.9225 10.9225 11.1166 11.1166 k = 0.2222-0.1283 0.1814 ( 2069 PWs) bands (ev): -41.3198 -41.3198 -20.2837 -20.2837 -19.7797 -19.7797 -19.7743 -19.7743 -1.1732 -1.1732 6.3105 6.3105 7.9729 7.9729 8.2805 8.2805 8.7474 8.7474 9.8997 9.8997 10.9535 10.9535 11.1373 11.1373 k = 0.2315-0.1336 0.1890 ( 2061 PWs) bands (ev): -41.3196 -41.3196 -20.2842 -20.2842 -19.7805 -19.7805 -19.7747 -19.7747 -1.1231 -1.1231 6.2031 6.2031 7.9333 7.9333 8.2459 8.2459 8.7101 8.7101 9.9145 9.9145 10.9803 10.9804 11.1540 11.1540 k = 0.2407-0.1390 0.1966 ( 2053 PWs) bands (ev): -41.3195 -41.3195 -20.2848 -20.2848 -19.7814 -19.7814 -19.7751 -19.7751 -1.0723 -1.0723 6.0999 6.0999 7.8956 7.8956 8.2131 8.2131 8.6730 8.6730 9.9295 9.9295 11.0030 11.0030 11.1667 11.1667 k = 0.2500-0.1443 0.2041 ( 2045 PWs) bands (ev): -41.3194 -41.3194 -20.2854 -20.2854 -19.7822 -19.7822 -19.7755 -19.7755 -1.0209 -1.0209 6.0011 6.0011 7.8599 7.8599 8.1821 8.1821 8.6363 8.6363 9.9446 9.9446 11.0217 11.0217 11.1757 11.1757 k = 0.2593-0.1497 0.2117 ( 2057 PWs) bands (ev): -41.3193 -41.3193 -20.2860 -20.2860 -19.7831 -19.7831 -19.7760 -19.7760 -0.9692 -0.9692 5.9065 5.9065 7.8261 7.8261 8.1528 8.1528 8.6000 8.6000 9.9597 9.9597 11.0365 11.0365 11.1810 11.1810 k = 0.2685-0.1550 0.2192 ( 2061 PWs) bands (ev): -41.3192 -41.3192 -20.2866 -20.2866 -19.7840 -19.7840 -19.7765 -19.7765 -0.9174 -0.9174 5.8165 5.8165 7.7942 7.7942 8.1253 8.1253 8.5644 8.5644 9.9749 9.9749 11.0475 11.0475 11.1829 11.1829 k = 0.2778-0.1604 0.2268 ( 2061 PWs) bands (ev): -41.3190 -41.3190 -20.2872 -20.2872 -19.7849 -19.7849 -19.7769 -19.7769 -0.8656 -0.8656 5.7310 5.7310 7.7641 7.7641 8.0996 8.0996 8.5295 8.5295 9.9901 9.9901 11.0552 11.0552 11.1816 11.1816 k = 0.2870-0.1657 0.2344 ( 2060 PWs) bands (ev): -41.3189 -41.3189 -20.2878 -20.2878 -19.7858 -19.7858 -19.7773 -19.7773 -0.8140 -0.8140 5.6502 5.6502 7.7358 7.7358 8.0755 8.0755 8.4954 8.4954 10.0051 10.0051 11.0596 11.0596 11.1773 11.1773 k = 0.2963-0.1711 0.2419 ( 2060 PWs) bands (ev): -41.3188 -41.3188 -20.2884 -20.2884 -19.7866 -19.7866 -19.7778 -19.7778 -0.7629 -0.7629 5.5740 5.5740 7.7093 7.7093 8.0530 8.0530 8.4622 8.4622 10.0201 10.0201 11.0610 11.0610 11.1704 11.1704 k = 0.3056-0.1764 0.2495 ( 2072 PWs) bands (ev): -41.3187 -41.3187 -20.2891 -20.2891 -19.7876 -19.7876 -19.7782 -19.7782 -0.7124 -0.7124 5.5024 5.5024 7.6845 7.6845 8.0322 8.0322 8.4300 8.4300 10.0349 10.0349 11.0598 11.0598 11.1611 11.1611 k = 0.3148-0.1818 0.2570 ( 2072 PWs) bands (ev): -41.3186 -41.3186 -20.2897 -20.2897 -19.7884 -19.7884 -19.7786 -19.7786 -0.6627 -0.6627 5.4355 5.4355 7.6614 7.6614 8.0129 8.0129 8.3988 8.3988 10.0494 10.0494 11.0562 11.0562 11.1498 11.1498 k = 0.3241-0.1871 0.2646 ( 2072 PWs) bands (ev): -41.3185 -41.3185 -20.2902 -20.2902 -19.7893 -19.7893 -19.7790 -19.7790 -0.6140 -0.6140 5.3733 5.3733 7.6399 7.6399 7.9952 7.9952 8.3687 8.3687 10.0637 10.0637 11.0504 11.0504 11.1366 11.1366 k = 0.3333-0.1925 0.2722 ( 2080 PWs) bands (ev): -41.3183 -41.3183 -20.2908 -20.2908 -19.7901 -19.7901 -19.7795 -19.7795 -0.5666 -0.5666 5.3156 5.3156 7.6199 7.6199 7.9788 7.9788 8.3398 8.3398 10.0776 10.0776 11.0429 11.0429 11.1220 11.1220 k = 0.3426-0.1978 0.2797 ( 2080 PWs) bands (ev): -41.3182 -41.3182 -20.2914 -20.2914 -19.7909 -19.7909 -19.7798 -19.7798 -0.5206 -0.5206 5.2625 5.2625 7.6015 7.6015 7.9639 7.9639 8.3122 8.3122 10.0911 10.0911 11.0339 11.0339 11.1062 11.1062 k = 0.3519-0.2031 0.2873 ( 2072 PWs) bands (ev): -41.3181 -41.3181 -20.2919 -20.2919 -19.7916 -19.7916 -19.7802 -19.7802 -0.4761 -0.4761 5.2139 5.2139 7.5845 7.5845 7.9504 7.9504 8.2859 8.2859 10.1042 10.1042 11.0236 11.0236 11.0896 11.0896 k = 0.3611-0.2085 0.2948 ( 2072 PWs) bands (ev): -41.3180 -41.3180 -20.2924 -20.2924 -19.7924 -19.7924 -19.7805 -19.7805 -0.4335 -0.4335 5.1696 5.1696 7.5690 7.5690 7.9380 7.9380 8.2610 8.2610 10.1168 10.1168 11.0125 11.0125 11.0724 11.0724 k = 0.3704-0.2138 0.3024 ( 2076 PWs) bands (ev): -41.3179 -41.3179 -20.2929 -20.2929 -19.7931 -19.7931 -19.7809 -19.7809 -0.3928 -0.3928 5.1296 5.1296 7.5547 7.5547 7.9269 7.9269 8.2374 8.2374 10.1288 10.1288 11.0006 11.0006 11.0548 11.0548 k = 0.3796-0.2192 0.3100 ( 2080 PWs) bands (ev): -41.3178 -41.3178 -20.2933 -20.2933 -19.7938 -19.7938 -19.7812 -19.7812 -0.3543 -0.3543 5.0937 5.0937 7.5418 7.5418 7.9169 7.9169 8.2152 8.2152 10.1402 10.1402 10.9884 10.9884 11.0373 11.0373 k = 0.3889-0.2245 0.3175 ( 2084 PWs) bands (ev): -41.3177 -41.3177 -20.2938 -20.2938 -19.7944 -19.7944 -19.7815 -19.7815 -0.3181 -0.3181 5.0617 5.0617 7.5301 7.5301 7.9080 7.9080 8.1946 8.1946 10.1510 10.1510 10.9760 10.9760 11.0199 11.0199 k = 0.3981-0.2299 0.3251 ( 2084 PWs) bands (ev): -41.3177 -41.3177 -20.2942 -20.2942 -19.7950 -19.7950 -19.7818 -19.7818 -0.2843 -0.2843 5.0334 5.0334 7.5196 7.5196 7.9001 7.9001 8.1754 8.1754 10.1611 10.1611 10.9638 10.9638 11.0030 11.0030 k = 0.4074-0.2352 0.3326 ( 2084 PWs) bands (ev): -41.3176 -41.3176 -20.2946 -20.2946 -19.7956 -19.7956 -19.7821 -19.7821 -0.2530 -0.2530 5.0086 5.0086 7.5102 7.5102 7.8931 7.8931 8.1579 8.1579 10.1705 10.1705 10.9518 10.9518 10.9868 10.9868 k = 0.4167-0.2406 0.3402 ( 2072 PWs) bands (ev): -41.3175 -41.3175 -20.2949 -20.2949 -19.7960 -19.7960 -19.7823 -19.7823 -0.2243 -0.2243 4.9872 4.9872 7.5019 7.5019 7.8871 7.8871 8.1419 8.1419 10.1791 10.1791 10.9403 10.9403 10.9715 10.9715 k = 0.4259-0.2459 0.3478 ( 2088 PWs) bands (ev): -41.3174 -41.3174 -20.2953 -20.2953 -19.7966 -19.7966 -19.7825 -19.7825 -0.1986 -0.1986 4.9688 4.9688 7.4946 7.4946 7.8818 7.8818 8.1275 8.1275 10.1869 10.1869 10.9295 10.9295 10.9573 10.9573 k = 0.4352-0.2513 0.3553 ( 2080 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7969 -19.7969 -19.7827 -19.7827 -0.1756 -0.1756 4.9534 4.9534 7.4883 7.4883 7.8773 7.8773 8.1148 8.1148 10.1939 10.1939 10.9196 10.9196 10.9443 10.9443 k = 0.4444-0.2566 0.3629 ( 2080 PWs) bands (ev): -41.3173 -41.3173 -20.2958 -20.2958 -19.7973 -19.7973 -19.7829 -19.7829 -0.1555 -0.1555 4.9404 4.9404 7.4829 7.4829 7.8735 7.8735 8.1037 8.1037 10.2000 10.2000 10.9107 10.9107 10.9328 10.9328 k = 0.4537-0.2619 0.3704 ( 2080 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7976 -19.7976 -19.7830 -19.7830 -0.1384 -0.1384 4.9299 4.9299 7.4784 7.4784 7.8704 7.8704 8.0943 8.0943 10.2052 10.2052 10.9029 10.9029 10.9228 10.9228 k = 0.4630-0.2673 0.3780 ( 2080 PWs) bands (ev): -41.3173 -41.3173 -20.2961 -20.2961 -19.7978 -19.7978 -19.7831 -19.7831 -0.1244 -0.1244 4.9216 4.9216 7.4748 7.4748 7.8679 7.8679 8.0866 8.0866 10.2095 10.2095 10.8963 10.8963 10.9144 10.9144 k = 0.4722-0.2726 0.3856 ( 2080 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7980 -19.7980 -19.7832 -19.7832 -0.1134 -0.1134 4.9154 4.9154 7.4720 7.4720 7.8660 7.8660 8.0805 8.0805 10.2128 10.2128 10.8911 10.8911 10.9078 10.9078 k = 0.4815-0.2780 0.3931 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7833 -19.7833 -0.1056 -0.1056 4.9110 4.9110 7.4700 7.4700 7.8646 7.8646 8.0762 8.0762 10.2152 10.2152 10.8873 10.8873 10.9031 10.9031 k = 0.4907-0.2833 0.4007 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7983 -19.7983 -19.7833 -19.7833 -0.1009 -0.1009 4.9084 4.9084 7.4688 7.4688 7.8638 7.8638 8.0737 8.0737 10.2167 10.2167 10.8849 10.8849 10.9002 10.9002 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7833 -19.7833 -0.0993 -0.0993 4.9076 4.9076 7.4684 7.4684 7.8636 7.8636 8.0728 8.0728 10.2172 10.2172 10.8842 10.8842 10.8992 10.8992 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7833 -19.7833 -0.0993 -0.0993 4.9076 4.9076 7.4684 7.4684 7.8636 7.8636 8.0728 8.0728 10.2172 10.2172 10.8842 10.8842 10.8992 10.8992 k = 0.5000-0.2780 0.4158 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2965 -20.2965 -19.7983 -19.7983 -19.7834 -19.7834 -0.0987 -0.0987 4.9085 4.9085 7.4564 7.4564 7.8384 7.8384 8.1036 8.1036 10.2214 10.2214 10.8840 10.8840 10.8991 10.8991 k = 0.5000-0.2673 0.4234 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2965 -20.2965 -19.7983 -19.7983 -19.7834 -19.7834 -0.0970 -0.0970 4.9114 4.9114 7.4220 7.4220 7.7848 7.7848 8.1727 8.1727 10.2335 10.2335 10.8836 10.8836 10.8987 10.8987 k = 0.5000-0.2566 0.4309 ( 2080 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7834 -19.7834 -0.0941 -0.0941 4.9161 4.9161 7.3693 7.3693 7.7225 7.7225 8.2572 8.2572 10.2525 10.2525 10.8828 10.8828 10.8980 10.8980 k = 0.5000-0.2459 0.4385 ( 2080 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7981 -19.7981 -19.7834 -19.7834 -0.0902 -0.0902 4.9227 4.9227 7.3034 7.3034 7.6558 7.6558 8.3492 8.3492 10.2766 10.2766 10.8815 10.8815 10.8972 10.8972 k = 0.5000-0.2352 0.4460 ( 2078 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7980 -19.7980 -19.7835 -19.7835 -0.0852 -0.0852 4.9312 4.9312 7.2288 7.2288 7.5851 7.5851 8.4454 8.4454 10.3041 10.3041 10.8795 10.8795 10.8963 10.8963 k = 0.5000-0.2245 0.4536 ( 2078 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7979 -19.7979 -19.7836 -19.7836 -0.0792 -0.0792 4.9416 4.9416 7.1490 7.1490 7.5103 7.5103 8.5443 8.5443 10.3330 10.3330 10.8768 10.8768 10.8955 10.8955 k = 0.5000-0.2138 0.4612 ( 2082 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7978 -19.7978 -19.7837 -19.7837 -0.0722 -0.0722 4.9539 4.9539 7.0661 7.0661 7.4320 7.4320 8.6449 8.6449 10.3619 10.3619 10.8731 10.8731 10.8948 10.8948 k = 0.5000-0.2031 0.4687 ( 2082 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7977 -19.7977 -19.7838 -19.7838 -0.0645 -0.0645 4.9681 4.9681 6.9819 6.9819 7.3508 7.3508 8.7464 8.7464 10.3897 10.3897 10.8684 10.8684 10.8942 10.8942 k = 0.5000-0.1925 0.4763 ( 2086 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7975 -19.7975 -19.7839 -19.7839 -0.0559 -0.0559 4.9841 4.9841 6.8972 6.8972 7.2678 7.2678 8.8484 8.8484 10.4155 10.4155 10.8624 10.8624 10.8938 10.8938 k = 0.5000-0.1818 0.4838 ( 2090 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7974 -19.7974 -19.7841 -19.7841 -0.0467 -0.0467 5.0021 5.0021 6.8129 6.8129 7.1839 7.1839 8.9503 8.9503 10.4390 10.4390 10.8552 10.8552 10.8935 10.8935 k = 0.5000-0.1711 0.4914 ( 2094 PWs) bands (ev): -41.3173 -41.3173 -20.2963 -20.2963 -19.7972 -19.7972 -19.7842 -19.7842 -0.0370 -0.0370 5.0219 5.0219 6.7295 6.7295 7.1000 7.1000 9.0519 9.0519 10.4602 10.4602 10.8466 10.8466 10.8932 10.8932 k = 0.5000-0.1604 0.4990 ( 2088 PWs) bands (ev): -41.3173 -41.3173 -20.2962 -20.2962 -19.7970 -19.7970 -19.7843 -19.7843 -0.0268 -0.0268 5.0435 5.0435 6.6474 6.6474 7.0171 7.0171 9.1528 9.1528 10.4791 10.4791 10.8365 10.8365 10.8930 10.8930 k = 0.5000-0.1497 0.5065 ( 2086 PWs) bands (ev): -41.3173 -41.3173 -20.2962 -20.2962 -19.7968 -19.7968 -19.7845 -19.7845 -0.0163 -0.0163 5.0671 5.0671 6.5668 6.5668 6.9359 6.9359 9.2526 9.2526 10.4959 10.4959 10.8247 10.8247 10.8929 10.8929 k = 0.5000-0.1390 0.5141 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2961 -20.2961 -19.7966 -19.7966 -19.7846 -19.7846 -0.0057 -0.0057 5.0924 5.0924 6.4881 6.4881 6.8572 6.8572 9.3509 9.3509 10.5107 10.5107 10.8111 10.8111 10.8928 10.8928 k = 0.5000-0.1283 0.5217 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2961 -20.2961 -19.7964 -19.7964 -19.7848 -19.7848 0.0049 0.0049 5.1195 5.1195 6.4114 6.4114 6.7815 6.7815 9.4476 9.4476 10.5238 10.5238 10.7956 10.7956 10.8928 10.8928 k = 0.5000-0.1176 0.5292 ( 2094 PWs) bands (ev): -41.3173 -41.3173 -20.2961 -20.2961 -19.7962 -19.7962 -19.7849 -19.7849 0.0154 0.0154 5.1484 5.1484 6.3369 6.3369 6.7095 6.7095 9.5422 9.5422 10.5354 10.5354 10.7778 10.7778 10.8927 10.8927 k = 0.5000-0.1069 0.5368 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7960 -19.7960 -19.7851 -19.7851 0.0256 0.0256 5.1790 5.1790 6.2648 6.2648 6.6416 6.6416 9.6346 9.6346 10.5456 10.5456 10.7577 10.7577 10.8927 10.8927 k = 0.5000-0.0962 0.5443 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7957 -19.7957 -19.7852 -19.7852 0.0354 0.0354 5.2112 5.2112 6.1952 6.1952 6.5785 6.5785 9.7244 9.7244 10.5546 10.5546 10.7351 10.7351 10.8927 10.8927 k = 0.5000-0.0855 0.5519 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7955 -19.7955 -19.7854 -19.7854 0.0447 0.0447 5.2450 5.2450 6.1282 6.1282 6.5206 6.5206 9.8113 9.8113 10.5624 10.5624 10.7097 10.7097 10.8927 10.8927 k = 0.5000-0.0748 0.5595 ( 2090 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7954 -19.7954 -19.7855 -19.7855 0.0532 0.0532 5.2800 5.2800 6.0640 6.0640 6.4683 6.4683 9.8950 9.8950 10.5692 10.5692 10.6814 10.6814 10.8927 10.8927 k = 0.5000-0.0642 0.5670 ( 2094 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7952 -19.7952 -19.7857 -19.7857 0.0609 0.0609 5.3161 5.3161 6.0028 6.0028 6.4220 6.4220 9.9755 9.9755 10.5749 10.5749 10.6500 10.6500 10.8927 10.8927 k = 0.5000-0.0535 0.5746 ( 2098 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7951 -19.7951 -19.7858 -19.7858 0.0676 0.0676 5.3528 5.3528 5.9450 5.9450 6.3822 6.3822 10.0523 10.0523 10.5796 10.5796 10.6155 10.6155 10.8926 10.8927 k = 0.5000-0.0428 0.5821 ( 2102 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7949 -19.7949 -19.7859 -19.7859 0.0732 0.0732 5.3894 5.3894 5.8912 5.8912 6.3491 6.3491 10.1253 10.1253 10.5756 10.5756 10.5854 10.5854 10.8926 10.8926 k = 0.5000-0.0321 0.5897 ( 2100 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7948 -19.7948 -19.7860 -19.7860 0.0777 0.0777 5.4245 5.4245 5.8429 5.8429 6.3231 6.3231 10.1942 10.1942 10.5355 10.5355 10.5872 10.5872 10.8927 10.8927 k = 0.5000-0.0214 0.5973 ( 2112 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7948 -19.7948 -19.7861 -19.7861 0.0810 0.0810 5.4556 5.4556 5.8023 5.8023 6.3044 6.3044 10.2584 10.2584 10.4912 10.4912 10.5892 10.5892 10.8927 10.8927 k = 0.5000-0.0107 0.6048 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0829 0.0829 5.4784 5.4784 5.7739 5.7739 6.2930 6.2930 10.3159 10.3159 10.4457 10.4457 10.5905 10.5905 10.8927 10.8927 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0836 0.0836 5.4870 5.4870 5.7634 5.7634 6.2892 6.2892 10.3498 10.3498 10.4158 10.4158 10.5909 10.5909 10.8927 10.8927 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0836 0.0836 5.4870 5.4870 5.7634 5.7634 6.2892 6.2892 10.3498 10.3498 10.4158 10.4158 10.5909 10.5909 10.8927 10.8927 k = 0.4934 0.0114 0.6124 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0831 0.0831 5.4812 5.4812 5.7657 5.7657 6.2959 6.2959 10.3268 10.3268 10.4323 10.4323 10.5961 10.5961 10.8932 10.8932 k = 0.4868 0.0228 0.6124 ( 2108 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7861 -19.7861 0.0817 0.0817 5.4665 5.4665 5.7689 5.7689 6.3167 6.3167 10.2797 10.2797 10.4620 10.4620 10.6100 10.6100 10.8949 10.8949 k = 0.4803 0.0342 0.6124 ( 2100 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7948 -19.7948 -19.7859 -19.7859 0.0794 0.0794 5.4467 5.4467 5.7687 5.7687 6.3517 6.3517 10.2236 10.2236 10.4923 10.4923 10.6306 10.6306 10.8978 10.8978 k = 0.4737 0.0456 0.6124 ( 2104 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7949 -19.7949 -19.7858 -19.7858 0.0766 0.0766 5.4244 5.4244 5.7637 5.7637 6.3992 6.3992 10.1626 10.1626 10.5207 10.5207 10.6562 10.6562 10.9019 10.9019 k = 0.4671 0.0570 0.6124 ( 2102 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7950 -19.7950 -19.7856 -19.7856 0.0732 0.0732 5.4013 5.4013 5.7542 5.7542 6.4569 6.4569 10.0986 10.0986 10.5467 10.5467 10.6861 10.6861 10.9072 10.9072 k = 0.4605 0.0684 0.6124 ( 2100 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7951 -19.7951 -19.7854 -19.7854 0.0695 0.0695 5.3785 5.3785 5.7414 5.7414 6.5220 6.5220 10.0328 10.0328 10.5699 10.5699 10.7194 10.7194 10.9137 10.9137 k = 0.4539 0.0798 0.6124 ( 2098 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7952 -19.7952 -19.7852 -19.7852 0.0655 0.0655 5.3564 5.3564 5.7265 5.7265 6.5922 6.5922 9.9661 9.9661 10.5905 10.5905 10.7557 10.7557 10.9211 10.9211 k = 0.4474 0.0912 0.6124 ( 2094 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7953 -19.7953 -19.7850 -19.7850 0.0615 0.0615 5.3354 5.3354 5.7106 5.7106 6.6653 6.6653 9.8993 9.8993 10.6083 10.6083 10.7942 10.7942 10.9294 10.9294 k = 0.4408 0.1026 0.6124 ( 2096 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7955 -19.7955 -19.7848 -19.7848 0.0574 0.0574 5.3159 5.3159 5.6945 5.6945 6.7395 6.7395 9.8332 9.8332 10.6235 10.6235 10.8343 10.8343 10.9385 10.9385 k = 0.4342 0.1140 0.6124 ( 2096 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7956 -19.7956 -19.7845 -19.7845 0.0534 0.0534 5.2979 5.2979 5.6788 5.6788 6.8134 6.8134 9.7686 9.7686 10.6363 10.6363 10.8750 10.8750 10.9481 10.9481 k = 0.4276 0.1253 0.6124 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7957 -19.7957 -19.7843 -19.7843 0.0495 0.0495 5.2817 5.2817 5.6639 5.6639 6.8853 6.8853 9.7063 9.7063 10.6470 10.6470 10.9147 10.9147 10.9589 10.9589 k = 0.4211 0.1367 0.6124 ( 2095 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7959 -19.7959 -19.7841 -19.7841 0.0460 0.0460 5.2672 5.2672 5.6502 5.6502 6.9538 6.9538 9.6473 9.6473 10.6558 10.6558 10.9481 10.9481 10.9745 10.9745 k = 0.4145 0.1481 0.6124 ( 2099 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7960 -19.7960 -19.7840 -19.7840 0.0427 0.0427 5.2545 5.2545 5.6380 5.6380 7.0175 7.0175 9.5926 9.5926 10.6629 10.6629 10.9658 10.9658 11.0031 11.0031 k = 0.4079 0.1595 0.6124 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7960 -19.7960 -19.7838 -19.7838 0.0399 0.0399 5.2437 5.2437 5.6274 5.6274 7.0748 7.0748 9.5434 9.5434 10.6686 10.6686 10.9753 10.9753 11.0356 11.0356 k = 0.4013 0.1709 0.6124 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7961 -19.7961 -19.7837 -19.7837 0.0375 0.0375 5.2349 5.2349 5.6186 5.6186 7.1244 7.1244 9.5009 9.5009 10.6730 10.6730 10.9822 10.9822 11.0650 11.0650 k = 0.3947 0.1823 0.6124 ( 2087 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7835 -19.7835 0.0356 0.0356 5.2280 5.2280 5.6116 5.6116 7.1648 7.1648 9.4662 9.4662 10.6763 10.6763 10.9875 10.9875 11.0890 11.0890 k = 0.3882 0.1937 0.6124 ( 2089 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7835 -19.7835 0.0342 0.0342 5.2230 5.2230 5.6066 5.6066 7.1947 7.1947 9.4405 9.4405 10.6785 10.6785 10.9913 10.9913 11.1068 11.1068 k = 0.3816 0.2051 0.6124 ( 2089 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7834 -19.7834 0.0333 0.0333 5.2201 5.2201 5.6036 5.6036 7.2131 7.2131 9.4246 9.4246 10.6799 10.6799 10.9936 10.9936 11.1176 11.1176 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.3684 0.2127 0.6016 ( 2093 PWs) bands (ev): -41.3175 -41.3175 -20.2953 -20.2953 -19.7962 -19.7962 -19.7832 -19.7832 0.0377 0.0377 5.2340 5.2340 5.5309 5.5309 7.1926 7.1926 9.4929 9.4929 10.6583 10.6583 11.0041 11.0041 11.1093 11.1093 k = 0.3618 0.2089 0.5909 ( 2093 PWs) bands (ev): -41.3175 -41.3175 -20.2952 -20.2952 -19.7961 -19.7961 -19.7830 -19.7830 0.0405 0.0405 5.2312 5.2312 5.4847 5.4847 7.1674 7.1674 9.5674 9.5674 10.6353 10.6353 11.0140 11.0140 11.0959 11.0959 k = 0.3553 0.2051 0.5801 ( 2093 PWs) bands (ev): -41.3175 -41.3175 -20.2950 -20.2950 -19.7960 -19.7960 -19.7827 -19.7827 0.0412 0.0412 5.2030 5.2030 5.4721 5.4721 7.1441 7.1441 9.6426 9.6426 10.6113 10.6113 11.0237 11.0237 11.0813 11.0813 k = 0.3487 0.2013 0.5694 ( 2091 PWs) bands (ev): -41.3176 -41.3176 -20.2948 -20.2948 -19.7959 -19.7959 -19.7823 -19.7823 0.0396 0.0396 5.1562 5.1562 5.4865 5.4865 7.1226 7.1226 9.7183 9.7183 10.5865 10.5865 11.0321 11.0321 11.0667 11.0667 k = 0.3421 0.1975 0.5587 ( 2079 PWs) bands (ev): -41.3176 -41.3176 -20.2946 -20.2946 -19.7958 -19.7958 -19.7819 -19.7819 0.0355 0.0355 5.1032 5.1032 5.5162 5.5162 7.1031 7.1031 9.7945 9.7945 10.5609 10.5609 11.0336 11.0336 11.0577 11.0577 k = 0.3355 0.1937 0.5479 ( 2079 PWs) bands (ev): -41.3177 -41.3177 -20.2944 -20.2944 -19.7957 -19.7957 -19.7816 -19.7816 0.0284 0.0284 5.0512 5.0512 5.5540 5.5540 7.0858 7.0858 9.8709 9.8709 10.5344 10.5344 11.0207 11.0207 11.0620 11.0620 k = 0.3289 0.1899 0.5372 ( 2081 PWs) bands (ev): -41.3177 -41.3177 -20.2942 -20.2942 -19.7956 -19.7956 -19.7812 -19.7812 0.0183 0.0183 5.0036 5.0036 5.5970 5.5970 7.0706 7.0706 9.9472 9.9472 10.5072 10.5072 11.0019 11.0019 11.0708 11.0708 k = 0.3224 0.1861 0.5264 ( 2085 PWs) bands (ev): -41.3178 -41.3178 -20.2940 -20.2940 -19.7956 -19.7956 -19.7807 -19.7807 0.0049 0.0049 4.9622 4.9622 5.6436 5.6436 7.0577 7.0577 10.0229 10.0229 10.4793 10.4793 10.9811 10.9811 11.0805 11.0805 k = 0.3158 0.1823 0.5157 ( 2085 PWs) bands (ev): -41.3178 -41.3178 -20.2937 -20.2937 -19.7954 -19.7954 -19.7803 -19.7803 -0.0118 -0.0118 4.9280 4.9280 5.6931 5.6931 7.0472 7.0472 10.0979 10.0979 10.4506 10.4506 10.9591 10.9591 11.0902 11.0902 k = 0.3092 0.1785 0.5049 ( 2085 PWs) bands (ev): -41.3179 -41.3179 -20.2935 -20.2935 -19.7952 -19.7952 -19.7799 -19.7799 -0.0321 -0.0321 4.9015 4.9015 5.7450 5.7450 7.0392 7.0392 10.1713 10.1713 10.4214 10.4214 10.9363 10.9363 11.0997 11.0997 k = 0.3026 0.1747 0.4942 ( 2083 PWs) bands (ev): -41.3179 -41.3179 -20.2932 -20.2932 -19.7951 -19.7951 -19.7794 -19.7794 -0.0559 -0.0559 4.8831 4.8831 5.7992 5.7992 7.0337 7.0337 10.2428 10.2428 10.3916 10.3916 10.9129 10.9129 11.1087 11.1087 k = 0.2961 0.1709 0.4835 ( 2079 PWs) bands (ev): -41.3180 -41.3180 -20.2929 -20.2929 -19.7948 -19.7948 -19.7789 -19.7789 -0.0832 -0.0832 4.8730 4.8730 5.8554 5.8554 7.0307 7.0307 10.3113 10.3113 10.3614 10.3614 10.8894 10.8894 11.1172 11.1172 k = 0.2895 0.1671 0.4727 ( 2075 PWs) bands (ev): -41.3181 -41.3181 -20.2925 -20.2925 -19.7946 -19.7946 -19.7784 -19.7784 -0.1141 -0.1141 4.8712 4.8712 5.9136 5.9136 7.0305 7.0305 10.3304 10.3304 10.3763 10.3763 10.8661 10.8661 11.1250 11.1250 k = 0.2829 0.1633 0.4620 ( 2079 PWs) bands (ev): -41.3181 -41.3181 -20.2922 -20.2922 -19.7943 -19.7943 -19.7780 -19.7780 -0.1484 -0.1484 4.8778 4.8778 5.9736 5.9736 7.0329 7.0329 10.2993 10.2993 10.4357 10.4357 10.8440 10.8440 11.1320 11.1320 k = 0.2763 0.1595 0.4512 ( 2081 PWs) bands (ev): -41.3182 -41.3182 -20.2919 -20.2919 -19.7940 -19.7940 -19.7775 -19.7775 -0.1860 -0.1860 4.8927 4.8927 6.0354 6.0354 7.0380 7.0380 10.2677 10.2677 10.4881 10.4881 10.8243 10.8243 11.1381 11.1381 k = 0.2697 0.1557 0.4405 ( 2085 PWs) bands (ev): -41.3183 -41.3183 -20.2915 -20.2915 -19.7937 -19.7937 -19.7770 -19.7770 -0.2267 -0.2267 4.9159 4.9159 6.0989 6.0989 7.0459 7.0459 10.2360 10.2360 10.5306 10.5306 10.8092 10.8092 11.1430 11.1430 k = 0.2632 0.1519 0.4297 ( 2081 PWs) bands (ev): -41.3184 -41.3184 -20.2911 -20.2911 -19.7933 -19.7933 -19.7765 -19.7765 -0.2703 -0.2703 4.9470 4.9470 6.1641 6.1641 7.0566 7.0566 10.2039 10.2039 10.5595 10.5595 10.8020 10.8020 11.1468 11.1468 k = 0.2566 0.1481 0.4190 ( 2085 PWs) bands (ev): -41.3184 -41.3184 -20.2907 -20.2907 -19.7929 -19.7929 -19.7761 -19.7761 -0.3166 -0.3166 4.9860 4.9860 6.2309 6.2309 7.0701 7.0701 10.1717 10.1717 10.5717 10.5717 10.8051 10.8051 11.1492 11.1492 k = 0.2500 0.1443 0.4082 ( 2085 PWs) bands (ev): -41.3185 -41.3185 -20.2903 -20.2903 -19.7924 -19.7924 -19.7756 -19.7756 -0.3653 -0.3653 5.0325 5.0325 6.2992 6.2992 7.0867 7.0867 10.1394 10.1394 10.5679 10.5679 10.8174 10.8174 11.1501 11.1501 k = 0.2434 0.1405 0.3975 ( 2085 PWs) bands (ev): -41.3186 -41.3186 -20.2899 -20.2899 -19.7919 -19.7919 -19.7752 -19.7752 -0.4161 -0.4161 5.0864 5.0864 6.3691 6.3691 7.1062 7.1062 10.1071 10.1071 10.5521 10.5521 10.8345 10.8345 11.1494 11.1494 k = 0.2368 0.1367 0.3868 ( 2083 PWs) bands (ev): -41.3187 -41.3187 -20.2894 -20.2894 -19.7913 -19.7913 -19.7747 -19.7747 -0.4687 -0.4687 5.1474 5.1474 6.4404 6.4404 7.1287 7.1287 10.0748 10.0748 10.5288 10.5288 10.8520 10.8520 11.1470 11.1470 k = 0.2303 0.1329 0.3760 ( 2087 PWs) bands (ev): -41.3188 -41.3188 -20.2890 -20.2890 -19.7908 -19.7908 -19.7743 -19.7743 -0.5229 -0.5229 5.2150 5.2150 6.5130 6.5130 7.1542 7.1542 10.0425 10.0425 10.5007 10.5007 10.8670 10.8670 11.1428 11.1428 k = 0.2237 0.1291 0.3653 ( 2083 PWs) bands (ev): -41.3189 -41.3189 -20.2885 -20.2885 -19.7901 -19.7901 -19.7739 -19.7739 -0.5783 -0.5783 5.2892 5.2892 6.5870 6.5870 7.1828 7.1828 10.0105 10.0105 10.4695 10.4695 10.8779 10.8779 11.1366 11.1366 k = 0.2171 0.1253 0.3545 ( 2087 PWs) bands (ev): -41.3190 -41.3190 -20.2880 -20.2880 -19.7895 -19.7895 -19.7735 -19.7735 -0.6347 -0.6347 5.3695 5.3695 6.6622 6.6622 7.2144 7.2144 9.9786 9.9786 10.4362 10.4362 10.8841 10.8841 11.1284 11.1284 k = 0.2105 0.1215 0.3438 ( 2085 PWs) bands (ev): -41.3191 -41.3191 -20.2875 -20.2875 -19.7888 -19.7888 -19.7731 -19.7731 -0.6919 -0.6919 5.4557 5.4557 6.7386 6.7386 7.2494 7.2494 9.9470 9.9470 10.4013 10.4013 10.8855 10.8855 11.1181 11.1181 k = 0.2039 0.1177 0.3330 ( 2081 PWs) bands (ev): -41.3192 -41.3192 -20.2870 -20.2870 -19.7881 -19.7881 -19.7727 -19.7727 -0.7494 -0.7494 5.5474 5.5474 6.8160 6.8160 7.2875 7.2875 9.9157 9.9157 10.3652 10.3652 10.8822 10.8822 11.1055 11.1055 k = 0.1974 0.1140 0.3223 ( 2077 PWs) bands (ev): -41.3193 -41.3193 -20.2865 -20.2865 -19.7873 -19.7873 -19.7724 -19.7724 -0.8071 -0.8071 5.6444 5.6444 6.8945 6.8945 7.3289 7.3289 9.8848 9.8848 10.3281 10.3281 10.8745 10.8745 11.0907 11.0907 k = 0.1908 0.1102 0.3116 ( 2077 PWs) bands (ev): -41.3194 -41.3194 -20.2860 -20.2860 -19.7865 -19.7865 -19.7720 -19.7720 -0.8647 -0.8647 5.7464 5.7464 6.9738 6.9738 7.3736 7.3736 9.8543 9.8543 10.2904 10.2904 10.8628 10.8628 11.0736 11.0736 k = 0.1842 0.1064 0.3008 ( 2073 PWs) bands (ev): -41.3195 -41.3195 -20.2854 -20.2854 -19.7857 -19.7857 -19.7717 -19.7717 -0.9221 -0.9221 5.8531 5.8531 7.0539 7.0539 7.4217 7.4217 9.8243 9.8243 10.2521 10.2521 10.8475 10.8475 11.0542 11.0542 k = 0.1776 0.1026 0.2901 ( 2073 PWs) bands (ev): -41.3196 -41.3196 -20.2849 -20.2849 -19.7849 -19.7849 -19.7714 -19.7714 -0.9790 -0.9790 5.9642 5.9642 7.1347 7.1347 7.4733 7.4733 9.7949 9.7949 10.2135 10.2135 10.8291 10.8291 11.0326 11.0326 k = 0.1711 0.0988 0.2793 ( 2075 PWs) bands (ev): -41.3197 -41.3197 -20.2844 -20.2844 -19.7840 -19.7840 -19.7711 -19.7711 -1.0351 -1.0351 6.0794 6.0794 7.2161 7.2161 7.5283 7.5283 9.7660 9.7661 10.1746 10.1746 10.8080 10.8080 11.0087 11.0087 k = 0.1645 0.0950 0.2686 ( 2083 PWs) bands (ev): -41.3198 -41.3198 -20.2839 -20.2839 -19.7832 -19.7832 -19.7709 -19.7709 -1.0904 -1.0904 6.1984 6.1984 7.2980 7.2980 7.5868 7.5868 9.7378 9.7378 10.1356 10.1356 10.7845 10.7845 10.9826 10.9826 k = 0.1579 0.0912 0.2578 ( 2079 PWs) bands (ev): -41.3199 -41.3199 -20.2833 -20.2833 -19.7823 -19.7823 -19.7706 -19.7706 -1.1447 -1.1447 6.3211 6.3211 7.3803 7.3803 7.6489 7.6489 9.7104 9.7104 10.0968 10.0968 10.7590 10.7590 10.9545 10.9545 k = 0.1513 0.0874 0.2471 ( 2071 PWs) bands (ev): -41.3200 -41.3200 -20.2828 -20.2828 -19.7814 -19.7814 -19.7703 -19.7703 -1.1977 -1.1977 6.4469 6.4469 7.4631 7.4631 7.7145 7.7145 9.6837 9.6837 10.0582 10.0582 10.7317 10.7317 10.9245 10.9245 k = 0.1447 0.0836 0.2364 ( 2079 PWs) bands (ev): -41.3201 -41.3201 -20.2823 -20.2823 -19.7806 -19.7806 -19.7701 -19.7701 -1.2494 -1.2494 6.5757 6.5757 7.5462 7.5462 7.7833 7.7833 9.6578 9.6578 10.0200 10.0200 10.7027 10.7027 10.8926 10.8926 k = 0.1382 0.0798 0.2256 ( 2075 PWs) bands (ev): -41.3202 -41.3202 -20.2818 -20.2818 -19.7797 -19.7797 -19.7699 -19.7699 -1.2995 -1.2995 6.7071 6.7071 7.6300 7.6300 7.8555 7.8555 9.6327 9.6327 9.9823 9.9823 10.6721 10.6721 10.8591 10.8591 k = 0.1316 0.0760 0.2149 ( 2071 PWs) bands (ev): -41.3203 -41.3203 -20.2813 -20.2813 -19.7788 -19.7788 -19.7697 -19.7697 -1.3481 -1.3481 6.8409 6.8409 7.7144 7.7144 7.9307 7.9307 9.6085 9.6085 9.9453 9.9453 10.6399 10.6399 10.8243 10.8243 k = 0.1250 0.0722 0.2041 ( 2067 PWs) bands (ev): -41.3204 -41.3204 -20.2808 -20.2808 -19.7779 -19.7779 -19.7695 -19.7695 -1.3949 -1.3949 6.9765 6.9765 7.7998 7.7998 8.0086 8.0086 9.5852 9.5852 9.9092 9.9092 10.6060 10.6060 10.7882 10.7882 k = 0.1184 0.0684 0.1934 ( 2071 PWs) bands (ev): -41.3204 -41.3204 -20.2803 -20.2803 -19.7771 -19.7771 -19.7694 -19.7694 -1.4399 -1.4399 7.1136 7.1136 7.8864 7.8864 8.0889 8.0889 9.5629 9.5629 9.8740 9.8740 10.5703 10.5703 10.7512 10.7512 k = 0.1118 0.0646 0.1826 ( 2071 PWs) bands (ev): -41.3205 -41.3205 -20.2798 -20.2798 -19.7762 -19.7762 -19.7692 -19.7692 -1.4829 -1.4829 7.2518 7.2518 7.9745 7.9745 8.1713 8.1713 9.5416 9.5416 9.8399 9.8399 10.5324 10.5324 10.7137 10.7137 k = 0.1053 0.0608 0.1719 ( 2063 PWs) bands (ev): -41.3206 -41.3206 -20.2794 -20.2794 -19.7754 -19.7754 -19.7690 -19.7690 -1.5239 -1.5239 7.3906 7.3906 8.0644 8.0644 8.2554 8.2554 9.5213 9.5213 9.8071 9.8071 10.4923 10.4923 10.6758 10.6758 k = 0.0987 0.0570 0.1612 ( 2071 PWs) bands (ev): -41.3207 -41.3207 -20.2790 -20.2790 -19.7746 -19.7746 -19.7689 -19.7689 -1.5628 -1.5628 7.5295 7.5295 8.1563 8.1563 8.3408 8.3408 9.5021 9.5021 9.7757 9.7757 10.4495 10.4495 10.6378 10.6378 k = 0.0921 0.0532 0.1504 ( 2069 PWs) bands (ev): -41.3208 -41.3208 -20.2786 -20.2786 -19.7738 -19.7738 -19.7688 -19.7688 -1.5995 -1.5995 7.6679 7.6679 8.2506 8.2506 8.4274 8.4274 9.4840 9.4840 9.7458 9.7458 10.4039 10.4039 10.5997 10.5997 k = 0.0855 0.0494 0.1397 ( 2077 PWs) bands (ev): -41.3208 -41.3208 -20.2782 -20.2782 -19.7731 -19.7731 -19.7687 -19.7687 -1.6339 -1.6339 7.8052 7.8052 8.3473 8.3473 8.5147 8.5147 9.4670 9.4670 9.7176 9.7176 10.3554 10.3554 10.5617 10.5617 k = 0.0789 0.0456 0.1289 ( 2075 PWs) bands (ev): -41.3209 -41.3209 -20.2778 -20.2778 -19.7724 -19.7724 -19.7686 -19.7686 -1.6661 -1.6661 7.9407 7.9407 8.4466 8.4466 8.6026 8.6026 9.4512 9.4512 9.6912 9.6912 10.3039 10.3039 10.5236 10.5236 k = 0.0724 0.0418 0.1182 ( 2075 PWs) bands (ev): -41.3210 -41.3210 -20.2775 -20.2775 -19.7718 -19.7718 -19.7686 -19.7686 -1.6958 -1.6958 8.0740 8.0740 8.5483 8.5483 8.6908 8.6908 9.4365 9.4365 9.6668 9.6668 10.2494 10.2494 10.4851 10.4851 k = 0.0658 0.0380 0.1074 ( 2073 PWs) bands (ev): -41.3210 -41.3210 -20.2772 -20.2772 -19.7712 -19.7712 -19.7685 -19.7685 -1.7231 -1.7231 8.2043 8.2043 8.6522 8.6522 8.7790 8.7790 9.4231 9.4231 9.6444 9.6444 10.1920 10.1920 10.4459 10.4459 k = 0.0592 0.0342 0.0967 ( 2075 PWs) bands (ev): -41.3211 -41.3211 -20.2769 -20.2769 -19.7706 -19.7706 -19.7684 -19.7684 -1.7480 -1.7480 8.3313 8.3313 8.7574 8.7574 8.8673 8.8673 9.4108 9.4108 9.6243 9.6243 10.1320 10.1320 10.4058 10.4058 k = 0.0526 0.0304 0.0859 ( 2075 PWs) bands (ev): -41.3211 -41.3211 -20.2767 -20.2767 -19.7701 -19.7701 -19.7684 -19.7684 -1.7703 -1.7703 8.4547 8.4547 8.8625 8.8625 8.9556 8.9556 9.3999 9.3999 9.6067 9.6067 10.0697 10.0697 10.3644 10.3644 k = 0.0461 0.0266 0.0752 ( 2091 PWs) bands (ev): -41.3212 -41.3212 -20.2765 -20.2765 -19.7697 -19.7697 -19.7683 -19.7683 -1.7901 -1.7901 8.5741 8.5741 8.9651 8.9651 9.0442 9.0442 9.3902 9.3902 9.5918 9.5918 10.0054 10.0054 10.3215 10.3215 k = 0.0395 0.0228 0.0645 ( 2087 PWs) bands (ev): -41.3212 -41.3212 -20.2763 -20.2763 -19.7693 -19.7693 -19.7683 -19.7683 -1.8073 -1.8073 8.6895 8.6895 9.0617 9.0617 9.1339 9.1339 9.3818 9.3818 9.5805 9.5805 9.9400 9.9400 10.2771 10.2771 k = 0.0329 0.0190 0.0537 ( 2087 PWs) bands (ev): -41.3213 -41.3213 -20.2761 -20.2761 -19.7690 -19.7690 -19.7682 -19.7682 -1.8220 -1.8220 8.8006 8.8006 9.1484 9.1484 9.2233 9.2233 9.3748 9.3748 9.5738 9.5738 9.8748 9.8748 10.2315 10.2315 k = 0.0263 0.0152 0.0430 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2759 -20.2759 -19.7687 -19.7687 -19.7682 -19.7682 -1.8339 -1.8339 8.9071 8.9071 9.2230 9.2230 9.3058 9.3058 9.3692 9.3692 9.5749 9.5749 9.8128 9.8128 10.1857 10.1857 k = 0.0197 0.0114 0.0322 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7684 -19.7684 -19.7682 -19.7682 -1.8433 -1.8433 9.0080 9.0080 9.2836 9.2836 9.3642 9.3642 9.3675 9.3675 9.5908 9.5908 9.7590 9.7590 10.1418 10.1418 k = 0.0132 0.0076 0.0215 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7683 -19.7683 -19.7682 -19.7682 -1.8500 -1.8500 9.1009 9.1009 9.3265 9.3265 9.3639 9.3639 9.3872 9.3872 9.6285 9.6285 9.7204 9.7204 10.1034 10.1034 k = 0.0066 0.0038 0.0107 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8540 -1.8540 9.1795 9.1795 9.3468 9.3468 9.3683 9.3683 9.3703 9.3703 9.6741 9.6741 9.7008 9.7008 10.0761 10.0761 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8553 -1.8553 9.2179 9.2179 9.3502 9.3502 9.3502 9.3502 9.3736 9.3736 9.6957 9.6957 9.6957 9.6957 10.0661 10.0661 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8553 -1.8553 9.2179 9.2179 9.3502 9.3502 9.3502 9.3502 9.3736 9.3736 9.6957 9.6957 9.6957 9.6957 10.0661 10.0661 k = 0.0106 0.0061 0.0043 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2757 -20.2757 -19.7682 -19.7682 -19.7682 -19.7682 -1.8540 -1.8540 9.1800 9.1800 9.3480 9.3480 9.3638 9.3638 9.3738 9.3738 9.6731 9.6731 9.7018 9.7018 10.0769 10.0769 k = 0.0213 0.0123 0.0087 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7683 -19.7683 -19.7682 -19.7682 -1.8501 -1.8501 9.1021 9.1021 9.3402 9.3402 9.3421 9.3421 9.4005 9.4005 9.6207 9.6207 9.7232 9.7232 10.1073 10.1073 k = 0.0319 0.0184 0.0130 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2758 -20.2758 -19.7685 -19.7685 -19.7682 -19.7682 -1.8435 -1.8435 9.0096 9.0096 9.2978 9.2978 9.3220 9.3220 9.4190 9.4190 9.5630 9.5630 9.7610 9.7610 10.1533 10.1533 k = 0.0426 0.0246 0.0174 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2759 -20.2759 -19.7687 -19.7687 -19.7682 -19.7682 -1.8344 -1.8344 8.9093 8.9093 9.2331 9.2331 9.2859 9.2859 9.4316 9.4316 9.5174 9.5174 9.8082 9.8082 10.2119 10.2119 k = 0.0532 0.0307 0.0217 ( 2085 PWs) bands (ev): -41.3213 -41.3213 -20.2761 -20.2761 -19.7690 -19.7690 -19.7682 -19.7682 -1.8226 -1.8226 8.8034 8.8034 9.1528 9.1528 9.2284 9.2284 9.4426 9.4426 9.4919 9.4919 9.8564 9.8564 10.2813 10.2813 k = 0.0638 0.0369 0.0261 ( 2085 PWs) bands (ev): -41.3212 -41.3212 -20.2762 -20.2762 -19.7693 -19.7693 -19.7682 -19.7682 -1.8082 -1.8082 8.6926 8.6926 9.0619 9.0619 9.1552 9.1552 9.4540 9.4540 9.4829 9.4829 9.9008 9.9008 10.3600 10.3601 k = 0.0745 0.0430 0.0304 ( 2085 PWs) bands (ev): -41.3212 -41.3212 -20.2764 -20.2764 -19.7698 -19.7698 -19.7682 -19.7682 -1.7913 -1.7913 8.5771 8.5771 8.9644 8.9644 9.0737 9.0737 9.4666 9.4666 9.4841 9.4841 9.9395 9.9395 10.4469 10.4469 k = 0.0851 0.0491 0.0347 ( 2079 PWs) bands (ev): -41.3211 -41.3211 -20.2766 -20.2766 -19.7702 -19.7702 -19.7682 -19.7682 -1.7719 -1.7719 8.4567 8.4567 8.8632 8.8632 8.9884 8.9884 9.4808 9.4808 9.4913 9.4913 9.9725 9.9725 10.5403 10.5403 k = 0.0957 0.0553 0.0391 ( 2079 PWs) bands (ev): -41.3211 -41.3211 -20.2769 -20.2769 -19.7707 -19.7707 -19.7682 -19.7682 -1.7499 -1.7499 8.3311 8.3311 8.7607 8.7607 8.9018 8.9018 9.4965 9.4965 9.5027 9.5027 10.0004 10.0004 10.6387 10.6387 k = 0.1064 0.0614 0.0434 ( 2079 PWs) bands (ev): -41.3210 -41.3210 -20.2772 -20.2772 -19.7713 -19.7713 -19.7683 -19.7683 -1.7254 -1.7254 8.2003 8.2003 8.6588 8.6588 8.8150 8.8150 9.5139 9.5139 9.5172 9.5172 10.0241 10.0241 10.7409 10.7409 k = 0.1170 0.0676 0.0478 ( 2073 PWs) bands (ev): -41.3210 -41.3210 -20.2775 -20.2775 -19.7720 -19.7720 -19.7683 -19.7683 -1.6985 -1.6985 8.0643 8.0643 8.5586 8.5586 8.7289 8.7289 9.5329 9.5329 9.5343 9.5343 10.0446 10.0446 10.8460 10.8460 k = 0.1277 0.0737 0.0521 ( 2073 PWs) bands (ev): -41.3209 -41.3209 -20.2778 -20.2778 -19.7726 -19.7726 -19.7683 -19.7683 -1.6692 -1.6692 7.9237 7.9237 8.4608 8.4608 8.6439 8.6439 9.5535 9.5535 9.5535 9.5535 10.0627 10.0627 10.9531 10.9531 k = 0.1383 0.0798 0.0565 ( 2076 PWs) bands (ev): -41.3209 -41.3209 -20.2782 -20.2782 -19.7734 -19.7734 -19.7683 -19.7683 -1.6375 -1.6375 7.7788 7.7788 8.3660 8.3660 8.5601 8.5601 9.5748 9.5748 9.5758 9.5758 10.0789 10.0789 11.0616 11.0616 k = 0.1489 0.0860 0.0608 ( 2073 PWs) bands (ev): -41.3208 -41.3208 -20.2785 -20.2785 -19.7742 -19.7742 -19.7683 -19.7683 -1.6034 -1.6034 7.6305 7.6305 8.2743 8.2743 8.4780 8.4780 9.5979 9.5979 9.5995 9.5995 10.0939 10.0939 11.1711 11.1711 k = 0.1596 0.0921 0.0651 ( 2076 PWs) bands (ev): -41.3207 -41.3207 -20.2789 -20.2789 -19.7750 -19.7750 -19.7684 -19.7684 -1.5671 -1.5671 7.4793 7.4793 8.1856 8.1856 8.3976 8.3976 9.6226 9.6226 9.6248 9.6248 10.1081 10.1081 11.2812 11.2812 k = 0.1702 0.0983 0.0695 ( 2082 PWs) bands (ev): -41.3206 -41.3206 -20.2793 -20.2793 -19.7759 -19.7759 -19.7684 -19.7684 -1.5286 -1.5286 7.3259 7.3259 8.1000 8.1000 8.3190 8.3190 9.6490 9.6490 9.6514 9.6514 10.1218 10.1218 11.3915 11.3915 k = 0.1809 0.1044 0.0738 ( 2082 PWs) bands (ev): -41.3206 -41.3206 -20.2798 -20.2798 -19.7768 -19.7768 -19.7684 -19.7684 -1.4879 -1.4879 7.1711 7.1711 8.0174 8.0174 8.2424 8.2424 9.6769 9.6769 9.6795 9.6795 10.1355 10.1355 11.5017 11.5017 k = 0.1915 0.1106 0.0782 ( 2079 PWs) bands (ev): -41.3205 -41.3205 -20.2802 -20.2802 -19.7777 -19.7777 -19.7685 -19.7685 -1.4452 -1.4452 7.0154 7.0154 7.9378 7.9378 8.1678 8.1678 9.7062 9.7062 9.7089 9.7089 10.1494 10.1494 11.6117 11.6117 k = 0.2021 0.1167 0.0825 ( 2079 PWs) bands (ev): -41.3204 -41.3204 -20.2807 -20.2807 -19.7786 -19.7786 -19.7685 -19.7685 -1.4004 -1.4004 6.8593 6.8593 7.8609 7.8609 8.0953 8.0953 9.7369 9.7369 9.7395 9.7395 10.1638 10.1638 11.7212 11.7212 k = 0.2128 0.1228 0.0869 ( 2073 PWs) bands (ev): -41.3203 -41.3203 -20.2811 -20.2811 -19.7795 -19.7795 -19.7685 -19.7685 -1.3538 -1.3538 6.7033 6.7033 7.7868 7.7868 8.0249 8.0249 9.7688 9.7688 9.7713 9.7713 10.1787 10.1787 11.8299 11.8299 k = 0.2234 0.1290 0.0912 ( 2079 PWs) bands (ev): -41.3202 -41.3202 -20.2816 -20.2816 -19.7805 -19.7805 -19.7685 -19.7685 -1.3053 -1.3053 6.5479 6.5479 7.7154 7.7154 7.9567 7.9567 9.8017 9.8017 9.8041 9.8041 10.1944 10.1944 11.9377 11.9377 k = 0.2340 0.1351 0.0955 ( 2079 PWs) bands (ev): -41.3201 -41.3201 -20.2821 -20.2821 -19.7815 -19.7815 -19.7686 -19.7686 -1.2551 -1.2551 6.3934 6.3934 7.6467 7.6467 7.8908 7.8908 9.8357 9.8357 9.8378 9.8378 10.2111 10.2111 12.0444 12.0444 k = 0.2447 0.1413 0.0999 ( 2067 PWs) bands (ev): -41.3200 -41.3200 -20.2825 -20.2825 -19.7824 -19.7824 -19.7686 -19.7686 -1.2033 -1.2033 6.2403 6.2403 7.5808 7.5808 7.8273 7.8273 9.8706 9.8706 9.8725 9.8725 10.2289 10.2289 12.1498 12.1498 k = 0.2553 0.1474 0.1042 ( 2067 PWs) bands (ev): -41.3200 -41.3200 -20.2830 -20.2830 -19.7834 -19.7834 -19.7686 -19.7686 -1.1501 -1.1501 6.0888 6.0888 7.5174 7.5174 7.7660 7.7660 9.9063 9.9063 9.9078 9.9078 10.2478 10.2478 12.2538 12.2538 k = 0.2660 0.1536 0.1086 ( 2072 PWs) bands (ev): -41.3199 -41.3199 -20.2835 -20.2835 -19.7843 -19.7843 -19.7686 -19.7686 -1.0955 -1.0955 5.9394 5.9394 7.4567 7.4567 7.7071 7.7071 9.9426 9.9426 9.9437 9.9437 10.2680 10.2680 12.3562 12.3562 k = 0.2766 0.1597 0.1129 ( 2072 PWs) bands (ev): -41.3198 -41.3198 -20.2840 -20.2840 -19.7853 -19.7853 -19.7687 -19.7687 -1.0398 -1.0398 5.7922 5.7922 7.3986 7.3986 7.6507 7.6507 9.9794 9.9794 9.9801 9.9801 10.2895 10.2895 12.4568 12.4568 k = 0.2872 0.1658 0.1173 ( 2072 PWs) bands (ev): -41.3197 -41.3197 -20.2845 -20.2845 -19.7862 -19.7862 -19.7687 -19.7687 -0.9831 -0.9831 5.6477 5.6477 7.3431 7.3431 7.5966 7.5966 10.0165 10.0165 10.0169 10.0169 10.3124 10.3124 12.5555 12.5555 k = 0.2979 0.1720 0.1216 ( 2072 PWs) bands (ev): -41.3196 -41.3196 -20.2849 -20.2849 -19.7872 -19.7872 -19.7687 -19.7687 -0.9256 -0.9256 5.5062 5.5062 7.2903 7.2903 7.5451 7.5451 10.0538 10.0538 10.0539 10.0539 10.3366 10.3366 12.6523 12.6523 k = 0.3085 0.1781 0.1259 ( 2072 PWs) bands (ev): -41.3195 -41.3195 -20.2854 -20.2854 -19.7881 -19.7881 -19.7688 -19.7688 -0.8676 -0.8676 5.3680 5.3680 7.2402 7.2402 7.4960 7.4960 10.0907 10.0907 10.0912 10.0912 10.3622 10.3622 12.7469 12.7469 k = 0.3191 0.1843 0.1303 ( 2081 PWs) bands (ev): -41.3194 -41.3194 -20.2859 -20.2859 -19.7890 -19.7890 -19.7688 -19.7688 -0.8092 -0.8092 5.2334 5.2334 7.1926 7.1926 7.4494 7.4494 10.1274 10.1274 10.1285 10.1285 10.3892 10.3892 12.8393 12.8393 k = 0.3298 0.1904 0.1346 ( 2090 PWs) bands (ev): -41.3194 -41.3194 -20.2864 -20.2864 -19.7899 -19.7899 -19.7689 -19.7689 -0.7507 -0.7507 5.1027 5.1027 7.1477 7.1477 7.4054 7.4054 10.1637 10.1637 10.1653 10.1653 10.4174 10.4174 12.9293 12.9293 k = 0.3404 0.1965 0.1390 ( 2090 PWs) bands (ev): -41.3193 -41.3193 -20.2868 -20.2868 -19.7907 -19.7907 -19.7689 -19.7689 -0.6925 -0.6925 4.9764 4.9764 7.1056 7.1056 7.3639 7.3639 10.1996 10.1996 10.2016 10.2016 10.4469 10.4469 13.0168 13.0168 k = 0.3511 0.2027 0.1433 ( 2072 PWs) bands (ev): -41.3192 -41.3192 -20.2872 -20.2872 -19.7914 -19.7914 -19.7689 -19.7689 -0.6348 -0.6348 4.8548 4.8548 7.0661 7.0661 7.3252 7.3252 10.2346 10.2346 10.2372 10.2372 10.4775 10.4775 13.1009 13.1009 k = 0.3617 0.2088 0.1477 ( 2072 PWs) bands (ev): -41.3191 -41.3191 -20.2875 -20.2875 -19.7922 -19.7922 -19.7689 -19.7689 -0.5780 -0.5780 4.7384 4.7384 7.0293 7.0293 7.2890 7.2890 10.2687 10.2687 10.2718 10.2718 10.5091 10.5091 13.1478 13.1478 k = 0.3723 0.2150 0.1520 ( 2072 PWs) bands (ev): -41.3191 -41.3191 -20.2879 -20.2879 -19.7929 -19.7929 -19.7689 -19.7689 -0.5225 -0.5225 4.6275 4.6275 6.9952 6.9952 7.2553 7.2553 10.3016 10.3016 10.3051 10.3051 10.5413 10.5413 13.0615 13.0615 k = 0.3830 0.2211 0.1564 ( 2072 PWs) bands (ev): -41.3190 -41.3190 -20.2883 -20.2883 -19.7935 -19.7935 -19.7689 -19.7689 -0.4687 -0.4687 4.5226 4.5226 6.9637 6.9637 7.2244 7.2244 10.3330 10.3330 10.3370 10.3370 10.5741 10.5741 12.9720 12.9720 k = 0.3936 0.2273 0.1607 ( 2072 PWs) bands (ev): -41.3190 -41.3190 -20.2886 -20.2886 -19.7941 -19.7941 -19.7689 -19.7689 -0.4171 -0.4171 4.4242 4.4242 6.9350 6.9350 7.1960 7.1960 10.3627 10.3627 10.3672 10.3672 10.6070 10.6070 12.8862 12.8862 k = 0.4043 0.2334 0.1650 ( 2078 PWs) bands (ev): -41.3189 -41.3189 -20.2889 -20.2889 -19.7947 -19.7947 -19.7690 -19.7690 -0.3682 -0.3682 4.3328 4.3328 6.9089 6.9089 7.1703 7.1703 10.3905 10.3905 10.3955 10.3955 10.6397 10.6397 12.8051 12.8051 k = 0.4149 0.2395 0.1694 ( 2066 PWs) bands (ev): -41.3189 -41.3189 -20.2891 -20.2891 -19.7952 -19.7952 -19.7689 -19.7689 -0.3224 -0.3224 4.2491 4.2491 6.8857 6.8857 7.1474 7.1474 10.4162 10.4162 10.4216 10.4216 10.6717 10.6717 12.7293 12.7293 k = 0.4255 0.2457 0.1737 ( 2066 PWs) bands (ev): -41.3188 -41.3188 -20.2894 -20.2894 -19.7956 -19.7956 -19.7689 -19.7689 -0.2803 -0.2803 4.1734 4.1734 6.8651 6.8651 7.1271 7.1271 10.4395 10.4395 10.4452 10.4452 10.7025 10.7025 12.6597 12.6597 k = 0.4362 0.2518 0.1781 ( 2066 PWs) bands (ev): -41.3188 -41.3188 -20.2896 -20.2896 -19.7960 -19.7960 -19.7690 -19.7690 -0.2424 -0.2424 4.1064 4.1064 6.8473 6.8473 7.1094 7.1094 10.4602 10.4602 10.4662 10.4662 10.7314 10.7314 12.5968 12.5968 k = 0.4468 0.2580 0.1824 ( 2066 PWs) bands (ev): -41.3187 -41.3187 -20.2898 -20.2898 -19.7964 -19.7964 -19.7690 -19.7690 -0.2093 -0.2093 4.0485 4.0485 6.8322 6.8322 7.0945 7.0945 10.4781 10.4781 10.4844 10.4844 10.7578 10.7578 12.5416 12.5416 k = 0.4574 0.2641 0.1868 ( 2072 PWs) bands (ev): -41.3187 -41.3187 -20.2900 -20.2900 -19.7967 -19.7967 -19.7690 -19.7690 -0.1814 -0.1814 4.0004 4.0004 6.8198 6.8198 7.0823 7.0823 10.4930 10.4930 10.4996 10.4996 10.7808 10.7808 12.4948 12.4948 k = 0.4681 0.2702 0.1911 ( 2069 PWs) bands (ev): -41.3187 -41.3187 -20.2901 -20.2901 -19.7969 -19.7969 -19.7690 -19.7690 -0.1592 -0.1592 3.9625 3.9625 6.8102 6.8102 7.0728 7.0728 10.5048 10.5048 10.5115 10.5115 10.7998 10.7998 12.4573 12.4573 k = 0.4787 0.2764 0.1954 ( 2072 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1430 -0.1430 3.9351 3.9351 6.8033 6.8033 7.0660 7.0660 10.5133 10.5133 10.5201 10.5201 10.8140 10.8140 12.4298 12.4298 k = 0.4894 0.2825 0.1998 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1332 -0.1332 3.9186 3.9186 6.7992 6.7992 7.0619 7.0619 10.5184 10.5184 10.5254 10.5254 10.8228 10.8228 12.4131 12.4131 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1299 -0.1299 3.9130 3.9130 6.7978 6.7978 7.0606 7.0606 10.5201 10.5201 10.5271 10.5271 10.8257 10.8257 12.4075 12.4075 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1299 -0.1299 3.9130 3.9130 6.7978 6.7978 7.0606 7.0606 10.5201 10.5201 10.5271 10.5271 10.8257 10.8257 12.4075 12.4075 k = 0.5038 0.2777 0.2103 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1296 -0.1296 3.9147 3.9147 6.7967 6.7967 7.0595 7.0595 10.5194 10.5194 10.5265 10.5265 10.8248 10.8248 12.4097 12.4097 k = 0.5076 0.2668 0.2165 ( 2066 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7691 -19.7691 -0.1286 -0.1286 3.9196 3.9196 6.7933 6.7933 7.0562 7.0562 10.5167 10.5167 10.5254 10.5254 10.8219 10.8219 12.4159 12.4159 k = 0.5114 0.2559 0.2227 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2903 -20.2903 -19.7971 -19.7971 -19.7693 -19.7693 -0.1270 -0.1270 3.9278 3.9278 6.7873 6.7873 7.0511 7.0511 10.5111 10.5111 10.5246 10.5246 10.8172 10.8172 12.4255 12.4255 k = 0.5152 0.2449 0.2289 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2904 -20.2904 -19.7971 -19.7971 -19.7695 -19.7695 -0.1247 -0.1247 3.9392 3.9392 6.7785 6.7785 7.0447 7.0447 10.5029 10.5029 10.5241 10.5241 10.8108 10.8108 12.4370 12.4370 k = 0.5189 0.2340 0.2351 ( 2077 PWs) bands (ev): -41.3186 -41.3186 -20.2905 -20.2905 -19.7971 -19.7971 -19.7698 -19.7698 -0.1218 -0.1218 3.9539 3.9539 6.7662 6.7662 7.0376 7.0376 10.4924 10.4924 10.5239 10.5239 10.8028 10.8028 12.4486 12.4486 k = 0.5227 0.2231 0.2412 ( 2081 PWs) bands (ev): -41.3186 -41.3186 -20.2906 -20.2906 -19.7971 -19.7971 -19.7701 -19.7701 -0.1183 -0.1183 3.9718 3.9718 6.7500 6.7500 7.0303 7.0303 10.4798 10.4798 10.5238 10.5238 10.7935 10.7935 12.4579 12.4579 k = 0.5265 0.2121 0.2474 ( 2080 PWs) bands (ev): -41.3186 -41.3186 -20.2907 -20.2907 -19.7971 -19.7971 -19.7704 -19.7704 -0.1142 -0.1142 3.9929 3.9929 6.7294 6.7294 7.0238 7.0238 10.4654 10.4654 10.5238 10.5238 10.7832 10.7832 12.4618 12.4618 k = 0.5303 0.2012 0.2536 ( 2081 PWs) bands (ev): -41.3185 -41.3185 -20.2908 -20.2908 -19.7970 -19.7970 -19.7708 -19.7708 -0.1095 -0.1095 4.0171 4.0171 6.7040 6.7040 7.0183 7.0183 10.4491 10.4491 10.5240 10.5240 10.7721 10.7721 12.4574 12.4574 k = 0.5341 0.1903 0.2598 ( 2081 PWs) bands (ev): -41.3185 -41.3185 -20.2909 -20.2909 -19.7970 -19.7970 -19.7712 -19.7712 -0.1043 -0.1043 4.0445 4.0445 6.6738 6.6738 7.0143 7.0143 10.4309 10.4309 10.5243 10.5243 10.7607 10.7607 12.4418 12.4418 k = 0.5379 0.1793 0.2660 ( 2077 PWs) bands (ev): -41.3185 -41.3185 -20.2911 -20.2911 -19.7969 -19.7969 -19.7717 -19.7717 -0.0986 -0.0986 4.0750 4.0750 6.6389 6.6389 7.0120 7.0120 10.4107 10.4107 10.5248 10.5248 10.7495 10.7495 12.4133 12.4133 k = 0.5417 0.1684 0.2722 ( 2075 PWs) bands (ev): -41.3184 -41.3184 -20.2912 -20.2912 -19.7968 -19.7968 -19.7722 -19.7722 -0.0923 -0.0923 4.1085 4.1085 6.5994 6.5994 7.0112 7.0112 10.3883 10.3883 10.5256 10.5256 10.7389 10.7389 12.3719 12.3719 k = 0.5455 0.1575 0.2784 ( 2075 PWs) bands (ev): -41.3184 -41.3184 -20.2914 -20.2914 -19.7968 -19.7968 -19.7728 -19.7728 -0.0857 -0.0857 4.1451 4.1451 6.5558 6.5558 7.0120 7.0120 10.3634 10.3634 10.5267 10.5267 10.7294 10.7294 12.3190 12.3190 k = 0.5492 0.1465 0.2845 ( 2075 PWs) bands (ev): -41.3183 -41.3183 -20.2916 -20.2916 -19.7967 -19.7967 -19.7733 -19.7733 -0.0786 -0.0786 4.1845 4.1845 6.5084 6.5084 7.0142 7.0142 10.3357 10.3357 10.5281 10.5281 10.7216 10.7216 12.2570 12.2570 k = 0.5530 0.1356 0.2907 ( 2075 PWs) bands (ev): -41.3183 -41.3183 -20.2918 -20.2918 -19.7966 -19.7966 -19.7739 -19.7739 -0.0711 -0.0711 4.2268 4.2268 6.4578 6.4578 7.0177 7.0177 10.3051 10.3051 10.5299 10.5299 10.7159 10.7159 12.1886 12.1886 k = 0.5568 0.1247 0.2969 ( 2075 PWs) bands (ev): -41.3182 -41.3182 -20.2920 -20.2920 -19.7966 -19.7966 -19.7746 -19.7746 -0.0634 -0.0634 4.2718 4.2718 6.4043 6.4043 7.0222 7.0222 10.2714 10.2714 10.5322 10.5322 10.7127 10.7127 12.1161 12.1161 k = 0.5606 0.1137 0.3031 ( 2073 PWs) bands (ev): -41.3182 -41.3182 -20.2922 -20.2922 -19.7965 -19.7965 -19.7752 -19.7752 -0.0554 -0.0554 4.3196 4.3196 6.3484 6.3484 7.0278 7.0278 10.2346 10.2346 10.5350 10.5350 10.7120 10.7120 12.0414 12.0414 k = 0.5644 0.1028 0.3093 ( 2075 PWs) bands (ev): -41.3181 -41.3181 -20.2925 -20.2925 -19.7964 -19.7964 -19.7759 -19.7759 -0.0473 -0.0473 4.3700 4.3700 6.2905 6.2905 7.0342 7.0342 10.1947 10.1947 10.5383 10.5383 10.7142 10.7142 11.9662 11.9662 k = 0.5682 0.0919 0.3155 ( 2081 PWs) bands (ev): -41.3181 -41.3181 -20.2927 -20.2927 -19.7964 -19.7964 -19.7765 -19.7765 -0.0390 -0.0390 4.4229 4.4229 6.2311 6.2311 7.0415 7.0415 10.1520 10.1520 10.5423 10.5423 10.7191 10.7191 11.8915 11.8915 k = 0.5720 0.0809 0.3217 ( 2084 PWs) bands (ev): -41.3180 -41.3180 -20.2929 -20.2929 -19.7963 -19.7963 -19.7772 -19.7772 -0.0307 -0.0307 4.4783 4.4783 6.1704 6.1704 7.0494 7.0494 10.1067 10.1067 10.5468 10.5468 10.7267 10.7267 11.8180 11.8180 k = 0.5758 0.0700 0.3278 ( 2084 PWs) bands (ev): -41.3180 -41.3180 -20.2932 -20.2932 -19.7963 -19.7963 -19.7779 -19.7779 -0.0225 -0.0225 4.5359 4.5359 6.1089 6.1089 7.0580 7.0580 10.0593 10.0593 10.5520 10.5520 10.7370 10.7370 11.7465 11.7465 k = 0.5795 0.0590 0.3340 ( 2082 PWs) bands (ev): -41.3179 -41.3179 -20.2934 -20.2934 -19.7962 -19.7962 -19.7785 -19.7785 -0.0144 -0.0144 4.5956 4.5956 6.0471 6.0471 7.0673 7.0673 10.0102 10.0102 10.5580 10.5580 10.7498 10.7498 11.6772 11.6772 k = 0.5833 0.0481 0.3402 ( 2080 PWs) bands (ev): -41.3178 -41.3178 -20.2936 -20.2936 -19.7961 -19.7961 -19.7791 -19.7791 -0.0064 -0.0064 4.6573 4.6573 5.9852 5.9852 7.0771 7.0771 9.9596 9.9596 10.5646 10.5646 10.7650 10.7650 11.6105 11.6105 k = 0.5871 0.0372 0.3464 ( 2084 PWs) bands (ev): -41.3178 -41.3178 -20.2938 -20.2938 -19.7961 -19.7961 -19.7797 -19.7797 0.0011 0.0011 4.7207 4.7207 5.9238 5.9238 7.0874 7.0874 9.9082 9.9082 10.5720 10.5720 10.7824 10.7824 11.5464 11.5464 k = 0.5909 0.0262 0.3526 ( 2080 PWs) bands (ev): -41.3177 -41.3177 -20.2940 -20.2940 -19.7960 -19.7960 -19.7803 -19.7803 0.0083 0.0083 4.7855 4.7855 5.8632 5.8632 7.0983 7.0983 9.8562 9.8562 10.5801 10.5801 10.8019 10.8019 11.4852 11.4852 k = 0.5947 0.0153 0.3588 ( 2084 PWs) bands (ev): -41.3177 -41.3177 -20.2943 -20.2943 -19.7960 -19.7960 -19.7808 -19.7808 0.0149 0.0149 4.8515 4.8515 5.8041 5.8041 7.1097 7.1097 9.8040 9.8040 10.5889 10.5889 10.8232 10.8232 11.4268 11.4268 k = 0.5985 0.0044 0.3649 ( 2090 PWs) bands (ev): -41.3177 -41.3177 -20.2945 -20.2945 -19.7960 -19.7960 -19.7813 -19.7813 0.0208 0.0208 4.9181 4.9181 5.7471 5.7471 7.1216 7.1216 9.7522 9.7522 10.5985 10.5985 10.8463 10.8463 11.3714 11.3714 k = 0.6023-0.0066 0.3711 ( 2091 PWs) bands (ev): -41.3176 -41.3176 -20.2947 -20.2947 -19.7960 -19.7960 -19.7818 -19.7818 0.0259 0.0259 4.9845 4.9845 5.6932 5.6932 7.1340 7.1340 9.7009 9.7009 10.6087 10.6087 10.8708 10.8708 11.3191 11.3191 k = 0.6061-0.0175 0.3773 ( 2087 PWs) bands (ev): -41.3176 -41.3176 -20.2948 -20.2948 -19.7960 -19.7960 -19.7822 -19.7822 0.0302 0.0302 5.0494 5.0494 5.6438 5.6438 7.1469 7.1469 9.6505 9.6505 10.6196 10.6196 10.8965 10.8965 11.2701 11.2701 k = 0.6098-0.0284 0.3835 ( 2091 PWs) bands (ev): -41.3175 -41.3175 -20.2950 -20.2950 -19.7961 -19.7961 -19.7825 -19.7825 0.0333 0.0333 5.1107 5.1107 5.6013 5.6013 7.1604 7.1604 9.6013 9.6013 10.6310 10.6310 10.9230 10.9230 11.2247 11.2247 k = 0.6136-0.0394 0.3897 ( 2091 PWs) bands (ev): -41.3175 -41.3175 -20.2951 -20.2951 -19.7961 -19.7961 -19.7828 -19.7828 0.0353 0.0353 5.1642 5.1642 5.5698 5.5698 7.1743 7.1743 9.5534 9.5534 10.6430 10.6430 10.9493 10.9493 11.1838 11.1838 k = 0.6174-0.0503 0.3959 ( 2088 PWs) bands (ev): -41.3175 -41.3175 -20.2953 -20.2953 -19.7961 -19.7961 -19.7831 -19.7831 0.0361 0.0361 5.2037 5.2037 5.5559 5.5559 7.1888 7.1888 9.5070 9.5070 10.6553 10.6553 10.9735 10.9735 11.1494 11.1494 k = 0.6212-0.0612 0.4021 ( 2089 PWs) bands (ev): -41.3175 -41.3175 -20.2954 -20.2954 -19.7962 -19.7962 -19.7833 -19.7833 0.0354 0.0354 5.2221 5.2221 5.5667 5.5667 7.2038 7.2038 9.4623 9.4623 10.6678 10.6678 10.9911 10.9911 11.1259 11.1259 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.6184-0.0684 0.4190 ( 2089 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7834 -19.7834 0.0333 0.0333 5.2201 5.2201 5.6036 5.6036 7.2131 7.2131 9.4246 9.4246 10.6799 10.6799 10.9936 10.9936 11.1176 11.1176 k = 0.6118-0.0646 0.4297 ( 2089 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7835 -19.7835 0.0342 0.0342 5.2230 5.2230 5.6066 5.6066 7.1947 7.1947 9.4405 9.4405 10.6785 10.6785 10.9913 10.9913 11.1068 11.1068 k = 0.6053-0.0608 0.4405 ( 2087 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7962 -19.7962 -19.7835 -19.7835 0.0356 0.0356 5.2280 5.2280 5.6116 5.6116 7.1648 7.1648 9.4662 9.4662 10.6763 10.6763 10.9875 10.9875 11.0890 11.0891 k = 0.5987-0.0570 0.4512 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7961 -19.7961 -19.7837 -19.7837 0.0375 0.0375 5.2349 5.2349 5.6186 5.6186 7.1244 7.1244 9.5009 9.5009 10.6730 10.6730 10.9822 10.9822 11.0650 11.0650 k = 0.5921-0.0532 0.4620 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7960 -19.7960 -19.7838 -19.7838 0.0399 0.0399 5.2437 5.2437 5.6274 5.6274 7.0748 7.0748 9.5434 9.5434 10.6686 10.6686 10.9753 10.9753 11.0356 11.0356 k = 0.5855-0.0494 0.4727 ( 2099 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7960 -19.7960 -19.7840 -19.7840 0.0427 0.0427 5.2545 5.2545 5.6380 5.6380 7.0175 7.0175 9.5926 9.5926 10.6629 10.6629 10.9658 10.9658 11.0031 11.0031 k = 0.5789-0.0456 0.4835 ( 2095 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7959 -19.7959 -19.7841 -19.7841 0.0460 0.0460 5.2672 5.2672 5.6502 5.6502 6.9538 6.9538 9.6473 9.6473 10.6558 10.6558 10.9481 10.9481 10.9745 10.9745 k = 0.5724-0.0418 0.4942 ( 2093 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7957 -19.7957 -19.7843 -19.7843 0.0495 0.0495 5.2817 5.2817 5.6639 5.6639 6.8853 6.8853 9.7063 9.7063 10.6470 10.6470 10.9147 10.9147 10.9589 10.9589 k = 0.5658-0.0380 0.5049 ( 2096 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7956 -19.7956 -19.7845 -19.7845 0.0534 0.0534 5.2979 5.2979 5.6788 5.6788 6.8134 6.8134 9.7686 9.7686 10.6363 10.6363 10.8750 10.8750 10.9481 10.9481 k = 0.5592-0.0342 0.5157 ( 2096 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7955 -19.7955 -19.7848 -19.7848 0.0574 0.0574 5.3159 5.3159 5.6945 5.6945 6.7395 6.7395 9.8332 9.8332 10.6235 10.6235 10.8343 10.8343 10.9385 10.9385 k = 0.5526-0.0304 0.5264 ( 2094 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7953 -19.7953 -19.7850 -19.7850 0.0615 0.0615 5.3354 5.3354 5.7106 5.7106 6.6653 6.6653 9.8993 9.8993 10.6083 10.6083 10.7942 10.7942 10.9295 10.9295 k = 0.5461-0.0266 0.5372 ( 2098 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7952 -19.7952 -19.7852 -19.7852 0.0655 0.0655 5.3564 5.3564 5.7265 5.7265 6.5922 6.5922 9.9661 9.9661 10.5905 10.5905 10.7557 10.7557 10.9211 10.9211 k = 0.5395-0.0228 0.5479 ( 2100 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7951 -19.7951 -19.7854 -19.7854 0.0695 0.0695 5.3785 5.3785 5.7414 5.7414 6.5220 6.5220 10.0328 10.0328 10.5699 10.5699 10.7194 10.7194 10.9136 10.9137 k = 0.5329-0.0190 0.5587 ( 2102 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7950 -19.7950 -19.7856 -19.7856 0.0732 0.0732 5.4013 5.4013 5.7542 5.7542 6.4569 6.4569 10.0986 10.0986 10.5467 10.5467 10.6861 10.6861 10.9072 10.9072 k = 0.5263-0.0152 0.5694 ( 2104 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7949 -19.7949 -19.7858 -19.7858 0.0766 0.0766 5.4244 5.4244 5.7637 5.7637 6.3992 6.3992 10.1626 10.1626 10.5207 10.5207 10.6562 10.6562 10.9019 10.9019 k = 0.5197-0.0114 0.5801 ( 2100 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7948 -19.7948 -19.7859 -19.7859 0.0794 0.0794 5.4467 5.4467 5.7687 5.7687 6.3517 6.3517 10.2236 10.2236 10.4923 10.4923 10.6306 10.6306 10.8978 10.8978 k = 0.5132-0.0076 0.5909 ( 2108 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7861 -19.7861 0.0817 0.0817 5.4665 5.4665 5.7689 5.7689 6.3167 6.3167 10.2797 10.2797 10.4620 10.4620 10.6100 10.6100 10.8949 10.8949 k = 0.5066-0.0038 0.6016 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0831 0.0831 5.4812 5.4812 5.7657 5.7657 6.2959 6.2959 10.3268 10.3268 10.4323 10.4323 10.5961 10.5961 10.8932 10.8932 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0836 0.0836 5.4870 5.4870 5.7634 5.7634 6.2892 6.2892 10.3498 10.3498 10.4158 10.4158 10.5909 10.5909 10.8927 10.8927 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0836 0.0836 5.4870 5.4870 5.7634 5.7634 6.2892 6.2892 10.3498 10.3498 10.4158 10.4158 10.5909 10.5909 10.8927 10.8927 k = 0.5000 0.0076 0.6016 ( 2120 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7947 -19.7947 -19.7862 -19.7862 0.0832 0.0832 5.4831 5.4831 5.7592 5.7592 6.2979 6.2979 10.3458 10.3458 10.4105 10.4105 10.6019 10.6019 10.8938 10.8938 k = 0.5000 0.0152 0.5909 ( 2114 PWs) bands (ev): -41.3174 -41.3174 -20.2959 -20.2959 -19.7947 -19.7947 -19.7861 -19.7861 0.0820 0.0820 5.4708 5.4708 5.7491 5.7491 6.3225 6.3225 10.3334 10.3334 10.3998 10.3998 10.6299 10.6299 10.8975 10.8975 k = 0.5000 0.0228 0.5801 ( 2106 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7948 -19.7948 -19.7859 -19.7859 0.0800 0.0800 5.4482 5.4482 5.7385 5.7385 6.3591 6.3591 10.3136 10.3136 10.3905 10.3905 10.6660 10.6660 10.9051 10.9051 k = 0.5000 0.0304 0.5694 ( 2102 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7948 -19.7948 -19.7856 -19.7856 0.0772 0.0772 5.4143 5.4143 5.7326 5.7326 6.4036 6.4036 10.2900 10.2900 10.3836 10.3836 10.7032 10.7032 10.9189 10.9189 k = 0.5000 0.0380 0.5587 ( 2102 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7949 -19.7949 -19.7853 -19.7853 0.0737 0.0737 5.3696 5.3696 5.7341 5.7341 6.4526 6.4526 10.2664 10.2664 10.3779 10.3779 10.7357 10.7357 10.9423 10.9423 k = 0.5000 0.0456 0.5479 ( 2100 PWs) bands (ev): -41.3174 -41.3174 -20.2955 -20.2955 -19.7950 -19.7950 -19.7850 -19.7850 0.0694 0.0694 5.3162 5.3162 5.7431 5.7431 6.5036 6.5036 10.2447 10.2447 10.3729 10.3729 10.7596 10.7596 10.9782 10.9782 k = 0.5000 0.0532 0.5372 ( 2092 PWs) bands (ev): -41.3175 -41.3175 -20.2954 -20.2954 -19.7950 -19.7950 -19.7846 -19.7846 0.0644 0.0644 5.2567 5.2567 5.7587 5.7587 6.5549 6.5549 10.2263 10.2263 10.3681 10.3681 10.7742 10.7742 11.0266 11.0266 k = 0.5000 0.0608 0.5264 ( 2094 PWs) bands (ev): -41.3175 -41.3175 -20.2952 -20.2952 -19.7951 -19.7951 -19.7841 -19.7841 0.0589 0.0589 5.1930 5.1930 5.7801 5.7801 6.6052 6.6052 10.2118 10.2118 10.3634 10.3634 10.7816 10.7816 11.0849 11.0849 k = 0.5000 0.0684 0.5157 ( 2094 PWs) bands (ev): -41.3175 -41.3175 -20.2951 -20.2951 -19.7952 -19.7952 -19.7837 -19.7837 0.0527 0.0527 5.1268 5.1268 5.8062 5.8062 6.6535 6.6535 10.2016 10.2016 10.3591 10.3591 10.7842 10.7842 11.1505 11.1505 k = 0.5000 0.0760 0.5049 ( 2096 PWs) bands (ev): -41.3176 -41.3176 -20.2949 -20.2949 -19.7954 -19.7954 -19.7832 -19.7832 0.0459 0.0459 5.0592 5.0592 5.8364 5.8364 6.6992 6.6992 10.1959 10.1959 10.3551 10.3551 10.7837 10.7837 11.2216 11.2216 k = 0.5000 0.0836 0.4942 ( 2096 PWs) bands (ev): -41.3176 -41.3176 -20.2947 -20.2947 -19.7955 -19.7955 -19.7826 -19.7826 0.0387 0.0387 4.9911 4.9911 5.8703 5.8703 6.7417 6.7417 10.1947 10.1947 10.3516 10.3516 10.7811 10.7811 11.2970 11.2971 k = 0.5000 0.0912 0.4835 ( 2088 PWs) bands (ev): -41.3176 -41.3176 -20.2945 -20.2945 -19.7955 -19.7955 -19.7820 -19.7820 0.0312 0.0312 4.9231 4.9231 5.9074 5.9074 6.7809 6.7809 10.1980 10.1980 10.3487 10.3487 10.7773 10.7773 11.3762 11.3762 k = 0.5000 0.0988 0.4727 ( 2088 PWs) bands (ev): -41.3177 -41.3177 -20.2943 -20.2943 -19.7956 -19.7956 -19.7814 -19.7814 0.0232 0.0232 4.8557 4.8557 5.9474 5.9474 6.8163 6.8163 10.2055 10.2055 10.3464 10.3464 10.7725 10.7725 11.4587 11.4588 k = 0.5000 0.1064 0.4620 ( 2086 PWs) bands (ev): -41.3177 -41.3177 -20.2941 -20.2941 -19.7957 -19.7957 -19.7807 -19.7807 0.0149 0.0149 4.7892 4.7892 5.9898 5.9898 6.8480 6.8480 10.2170 10.2170 10.3450 10.3450 10.7670 10.7670 11.5442 11.5442 k = 0.5000 0.1140 0.4512 ( 2080 PWs) bands (ev): -41.3178 -41.3178 -20.2938 -20.2938 -19.7958 -19.7958 -19.7800 -19.7800 0.0064 0.0064 4.7241 4.7241 6.0344 6.0344 6.8759 6.8759 10.2322 10.2322 10.3445 10.3445 10.7613 10.7613 11.6324 11.6325 k = 0.5000 0.1215 0.4405 ( 2080 PWs) bands (ev): -41.3178 -41.3178 -20.2936 -20.2936 -19.7959 -19.7959 -19.7794 -19.7794 -0.0023 -0.0023 4.6605 4.6605 6.0809 6.0809 6.9002 6.9002 10.2504 10.2504 10.3450 10.3450 10.7554 10.7554 11.7229 11.7229 k = 0.5000 0.1291 0.4297 ( 2082 PWs) bands (ev): -41.3179 -41.3179 -20.2934 -20.2934 -19.7960 -19.7960 -19.7787 -19.7787 -0.0111 -0.0111 4.5986 4.5986 6.1288 6.1288 6.9209 6.9209 10.2712 10.2712 10.3467 10.3467 10.7495 10.7495 11.8138 11.8138 k = 0.5000 0.1367 0.4190 ( 2084 PWs) bands (ev): -41.3180 -41.3180 -20.2932 -20.2932 -19.7962 -19.7962 -19.7780 -19.7780 -0.0200 -0.0200 4.5387 4.5387 6.1779 6.1779 6.9383 6.9383 10.2937 10.2937 10.3498 10.3498 10.7439 10.7439 11.8976 11.8976 k = 0.5000 0.1443 0.4082 ( 2092 PWs) bands (ev): -41.3180 -41.3180 -20.2930 -20.2930 -19.7963 -19.7963 -19.7774 -19.7774 -0.0288 -0.0288 4.4809 4.4809 6.2277 6.2277 6.9527 6.9527 10.3169 10.3169 10.3547 10.3547 10.7387 10.7387 11.9660 11.9660 k = 0.5000 0.1519 0.3975 ( 2080 PWs) bands (ev): -41.3181 -41.3181 -20.2927 -20.2927 -19.7963 -19.7963 -19.7766 -19.7766 -0.0375 -0.0375 4.4254 4.4254 6.2781 6.2781 6.9644 6.9644 10.3384 10.3384 10.3634 10.3634 10.7343 10.7343 12.0284 12.0284 k = 0.5000 0.1595 0.3868 ( 2080 PWs) bands (ev): -41.3181 -41.3181 -20.2925 -20.2925 -19.7964 -19.7964 -19.7759 -19.7759 -0.0461 -0.0461 4.3723 4.3723 6.3284 6.3284 6.9738 6.9738 10.3538 10.3538 10.3793 10.3793 10.7307 10.7307 12.0892 12.0893 k = 0.5000 0.1671 0.3760 ( 2074 PWs) bands (ev): -41.3182 -41.3182 -20.2922 -20.2922 -19.7965 -19.7965 -19.7752 -19.7752 -0.0546 -0.0546 4.3217 4.3217 6.3782 6.3782 6.9813 6.9813 10.3642 10.3642 10.4008 10.4008 10.7285 10.7285 12.1490 12.1490 k = 0.5000 0.1747 0.3653 ( 2068 PWs) bands (ev): -41.3182 -41.3182 -20.2920 -20.2920 -19.7965 -19.7965 -19.7746 -19.7746 -0.0627 -0.0627 4.2737 4.2737 6.4273 6.4273 6.9872 6.9872 10.3737 10.3737 10.4231 10.4231 10.7277 10.7277 12.2073 12.2073 k = 0.5000 0.1823 0.3545 ( 2068 PWs) bands (ev): -41.3183 -41.3183 -20.2918 -20.2918 -19.7966 -19.7966 -19.7739 -19.7739 -0.0706 -0.0706 4.2284 4.2284 6.4750 6.4750 6.9918 6.9918 10.3836 10.3836 10.4441 10.4441 10.7286 10.7286 12.2630 12.2630 k = 0.5000 0.1899 0.3438 ( 2072 PWs) bands (ev): -41.3183 -41.3183 -20.2916 -20.2916 -19.7967 -19.7967 -19.7733 -19.7733 -0.0782 -0.0782 4.1859 4.1859 6.5208 6.5208 6.9957 6.9957 10.3943 10.3943 10.4629 10.4629 10.7316 10.7316 12.3149 12.3149 k = 0.5000 0.1975 0.3330 ( 2080 PWs) bands (ev): -41.3184 -41.3184 -20.2915 -20.2915 -19.7968 -19.7968 -19.7728 -19.7728 -0.0853 -0.0853 4.1463 4.1463 6.5642 6.5642 6.9991 6.9991 10.4058 10.4058 10.4789 10.4789 10.7366 10.7366 12.3612 12.3612 k = 0.5000 0.2051 0.3223 ( 2078 PWs) bands (ev): -41.3184 -41.3184 -20.2913 -20.2913 -19.7968 -19.7968 -19.7722 -19.7722 -0.0921 -0.0921 4.1096 4.1096 6.6049 6.6049 7.0026 7.0026 10.4180 10.4180 10.4919 10.4919 10.7437 10.7437 12.4005 12.4005 k = 0.5000 0.2127 0.3116 ( 2076 PWs) bands (ev): -41.3185 -41.3185 -20.2911 -20.2911 -19.7969 -19.7969 -19.7717 -19.7717 -0.0984 -0.0984 4.0759 4.0759 6.6422 6.6422 7.0065 7.0065 10.4307 10.4307 10.5021 10.5021 10.7524 10.7524 12.4310 12.4310 k = 0.5000 0.2203 0.3008 ( 2076 PWs) bands (ev): -41.3185 -41.3185 -20.2909 -20.2909 -19.7970 -19.7970 -19.7712 -19.7712 -0.1042 -0.1042 4.0452 4.0452 6.6757 6.6757 7.0111 7.0111 10.4438 10.4438 10.5097 10.5097 10.7623 10.7623 12.4516 12.4516 k = 0.5000 0.2279 0.2901 ( 2078 PWs) bands (ev): -41.3185 -41.3185 -20.2908 -20.2908 -19.7970 -19.7970 -19.7708 -19.7708 -0.1094 -0.1094 4.0177 4.0177 6.7049 6.7049 7.0165 7.0165 10.4569 10.4569 10.5150 10.5150 10.7728 10.7728 12.4623 12.4623 k = 0.5000 0.2355 0.2793 ( 2072 PWs) bands (ev): -41.3186 -41.3186 -20.2906 -20.2906 -19.7970 -19.7970 -19.7704 -19.7704 -0.1141 -0.1141 3.9933 3.9933 6.7297 6.7297 7.0229 7.0229 10.4699 10.4699 10.5187 10.5187 10.7834 10.7834 12.4641 12.4641 k = 0.5000 0.2431 0.2686 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2905 -20.2905 -19.7970 -19.7970 -19.7700 -19.7700 -0.1182 -0.1182 3.9721 3.9721 6.7500 6.7500 7.0300 7.0300 10.4822 10.4822 10.5211 10.5211 10.7936 10.7936 12.4588 12.4588 k = 0.5000 0.2507 0.2578 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2904 -20.2904 -19.7971 -19.7971 -19.7697 -19.7697 -0.1218 -0.1218 3.9541 3.9541 6.7661 6.7661 7.0374 7.0374 10.4935 10.4935 10.5227 10.5227 10.8028 10.8028 12.4490 12.4490 k = 0.5000 0.2583 0.2471 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2904 -20.2904 -19.7971 -19.7971 -19.7695 -19.7695 -0.1247 -0.1247 3.9393 3.9393 6.7784 6.7784 7.0446 7.0446 10.5033 10.5033 10.5237 10.5237 10.8107 10.8107 12.4372 12.4372 k = 0.5000 0.2659 0.2364 ( 2072 PWs) bands (ev): -41.3186 -41.3186 -20.2903 -20.2903 -19.7971 -19.7971 -19.7693 -19.7693 -0.1269 -0.1269 3.9278 3.9278 6.7872 6.7872 7.0510 7.0510 10.5112 10.5112 10.5244 10.5244 10.8172 10.8172 12.4256 12.4256 k = 0.5000 0.2735 0.2256 ( 2064 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7691 -19.7691 -0.1286 -0.1286 3.9196 3.9196 6.7933 6.7933 7.0562 7.0562 10.5167 10.5167 10.5254 10.5254 10.8219 10.8219 12.4160 12.4160 k = 0.5000 0.2811 0.2149 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1296 -0.1296 3.9147 3.9147 6.7967 6.7967 7.0595 7.0595 10.5194 10.5194 10.5265 10.5265 10.8248 10.8248 12.4097 12.4097 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1299 -0.1299 3.9130 3.9130 6.7978 6.7978 7.0606 7.0606 10.5201 10.5201 10.5271 10.5271 10.8257 10.8257 12.4075 12.4075 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1299 -0.1299 3.9130 3.9130 6.7978 6.7978 7.0606 7.0606 10.5201 10.5201 10.5271 10.5271 10.8257 10.8257 12.4075 12.4075 k = 0.4962 0.2865 0.2165 ( 2060 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7690 -19.7690 -0.1296 -0.1296 3.9147 3.9147 6.7967 6.7967 7.0595 7.0595 10.5194 10.5194 10.5265 10.5265 10.8248 10.8248 12.4097 12.4097 k = 0.4924 0.2843 0.2289 ( 2066 PWs) bands (ev): -41.3187 -41.3187 -20.2902 -20.2902 -19.7971 -19.7971 -19.7691 -19.7691 -0.1286 -0.1286 3.9196 3.9196 6.7933 6.7933 7.0562 7.0562 10.5167 10.5167 10.5254 10.5254 10.8219 10.8219 12.4159 12.4159 k = 0.4886 0.2821 0.2412 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2903 -20.2903 -19.7971 -19.7971 -19.7693 -19.7693 -0.1270 -0.1270 3.9278 3.9278 6.7873 6.7873 7.0511 7.0511 10.5111 10.5111 10.5246 10.5246 10.8172 10.8172 12.4255 12.4255 k = 0.4848 0.2799 0.2536 ( 2070 PWs) bands (ev): -41.3186 -41.3186 -20.2904 -20.2904 -19.7971 -19.7971 -19.7695 -19.7695 -0.1247 -0.1247 3.9392 3.9392 6.7785 6.7785 7.0447 7.0447 10.5029 10.5029 10.5241 10.5241 10.8108 10.8108 12.4370 12.4370 k = 0.4811 0.2777 0.2660 ( 2077 PWs) bands (ev): -41.3186 -41.3186 -20.2905 -20.2905 -19.7971 -19.7971 -19.7698 -19.7698 -0.1218 -0.1218 3.9539 3.9539 6.7662 6.7662 7.0376 7.0376 10.4924 10.4924 10.5239 10.5239 10.8028 10.8028 12.4486 12.4486 k = 0.4773 0.2756 0.2784 ( 2081 PWs) bands (ev): -41.3186 -41.3186 -20.2906 -20.2906 -19.7971 -19.7971 -19.7701 -19.7701 -0.1183 -0.1183 3.9718 3.9718 6.7500 6.7500 7.0303 7.0303 10.4798 10.4798 10.5238 10.5238 10.7935 10.7935 12.4579 12.4579 k = 0.4735 0.2734 0.2907 ( 2080 PWs) bands (ev): -41.3186 -41.3186 -20.2907 -20.2907 -19.7971 -19.7971 -19.7704 -19.7704 -0.1142 -0.1142 3.9929 3.9929 6.7294 6.7294 7.0238 7.0238 10.4654 10.4654 10.5238 10.5238 10.7832 10.7832 12.4618 12.4618 k = 0.4697 0.2712 0.3031 ( 2081 PWs) bands (ev): -41.3185 -41.3185 -20.2908 -20.2908 -19.7970 -19.7970 -19.7708 -19.7708 -0.1095 -0.1095 4.0171 4.0171 6.7040 6.7040 7.0183 7.0183 10.4491 10.4491 10.5240 10.5240 10.7721 10.7721 12.4574 12.4574 k = 0.4659 0.2690 0.3155 ( 2081 PWs) bands (ev): -41.3185 -41.3185 -20.2909 -20.2909 -19.7970 -19.7970 -19.7712 -19.7712 -0.1043 -0.1043 4.0445 4.0445 6.6738 6.6738 7.0143 7.0143 10.4309 10.4309 10.5243 10.5243 10.7607 10.7607 12.4418 12.4418 k = 0.4621 0.2668 0.3278 ( 2077 PWs) bands (ev): -41.3185 -41.3185 -20.2911 -20.2911 -19.7969 -19.7969 -19.7717 -19.7717 -0.0986 -0.0986 4.0750 4.0750 6.6389 6.6389 7.0120 7.0120 10.4107 10.4107 10.5248 10.5248 10.7495 10.7495 12.4133 12.4133 k = 0.4583 0.2646 0.3402 ( 2075 PWs) bands (ev): -41.3184 -41.3184 -20.2912 -20.2912 -19.7968 -19.7968 -19.7722 -19.7722 -0.0923 -0.0923 4.1085 4.1085 6.5994 6.5994 7.0112 7.0112 10.3883 10.3883 10.5256 10.5256 10.7389 10.7389 12.3719 12.3719 k = 0.4545 0.2624 0.3526 ( 2075 PWs) bands (ev): -41.3184 -41.3184 -20.2914 -20.2914 -19.7968 -19.7968 -19.7728 -19.7728 -0.0857 -0.0857 4.1451 4.1451 6.5558 6.5558 7.0120 7.0120 10.3634 10.3634 10.5267 10.5267 10.7294 10.7294 12.3190 12.3190 k = 0.4508 0.2602 0.3649 ( 2075 PWs) bands (ev): -41.3183 -41.3183 -20.2916 -20.2916 -19.7967 -19.7967 -19.7733 -19.7733 -0.0786 -0.0786 4.1845 4.1845 6.5084 6.5084 7.0142 7.0142 10.3357 10.3357 10.5281 10.5281 10.7216 10.7216 12.2570 12.2570 k = 0.4470 0.2581 0.3773 ( 2075 PWs) bands (ev): -41.3183 -41.3183 -20.2918 -20.2918 -19.7966 -19.7966 -19.7739 -19.7739 -0.0711 -0.0711 4.2268 4.2268 6.4578 6.4578 7.0177 7.0177 10.3051 10.3051 10.5299 10.5299 10.7159 10.7159 12.1886 12.1886 k = 0.4432 0.2559 0.3897 ( 2075 PWs) bands (ev): -41.3182 -41.3182 -20.2920 -20.2920 -19.7966 -19.7966 -19.7746 -19.7746 -0.0634 -0.0634 4.2718 4.2718 6.4043 6.4043 7.0222 7.0222 10.2714 10.2714 10.5322 10.5322 10.7127 10.7127 12.1161 12.1161 k = 0.4394 0.2537 0.4021 ( 2073 PWs) bands (ev): -41.3182 -41.3182 -20.2922 -20.2922 -19.7965 -19.7965 -19.7752 -19.7752 -0.0554 -0.0554 4.3196 4.3196 6.3484 6.3484 7.0278 7.0278 10.2346 10.2346 10.5350 10.5350 10.7120 10.7120 12.0414 12.0414 k = 0.4356 0.2515 0.4144 ( 2075 PWs) bands (ev): -41.3181 -41.3181 -20.2925 -20.2925 -19.7964 -19.7964 -19.7759 -19.7759 -0.0473 -0.0473 4.3700 4.3700 6.2905 6.2905 7.0342 7.0342 10.1947 10.1947 10.5383 10.5383 10.7142 10.7142 11.9662 11.9662 k = 0.4318 0.2493 0.4268 ( 2081 PWs) bands (ev): -41.3181 -41.3181 -20.2927 -20.2927 -19.7964 -19.7964 -19.7765 -19.7765 -0.0390 -0.0390 4.4229 4.4229 6.2311 6.2311 7.0415 7.0415 10.1520 10.1520 10.5423 10.5423 10.7191 10.7191 11.8915 11.8915 k = 0.4280 0.2471 0.4392 ( 2084 PWs) bands (ev): -41.3180 -41.3180 -20.2929 -20.2929 -19.7963 -19.7963 -19.7772 -19.7772 -0.0307 -0.0307 4.4783 4.4783 6.1704 6.1704 7.0494 7.0494 10.1067 10.1067 10.5468 10.5468 10.7267 10.7267 11.8180 11.8180 k = 0.4242 0.2449 0.4515 ( 2084 PWs) bands (ev): -41.3180 -41.3180 -20.2932 -20.2932 -19.7963 -19.7963 -19.7779 -19.7779 -0.0225 -0.0225 4.5359 4.5359 6.1089 6.1089 7.0580 7.0580 10.0593 10.0593 10.5520 10.5520 10.7370 10.7370 11.7465 11.7465 k = 0.4205 0.2427 0.4639 ( 2082 PWs) bands (ev): -41.3179 -41.3179 -20.2934 -20.2934 -19.7962 -19.7962 -19.7785 -19.7785 -0.0144 -0.0144 4.5956 4.5956 6.0471 6.0471 7.0673 7.0673 10.0102 10.0102 10.5580 10.5580 10.7498 10.7498 11.6772 11.6772 k = 0.4167 0.2406 0.4763 ( 2080 PWs) bands (ev): -41.3178 -41.3178 -20.2936 -20.2936 -19.7961 -19.7961 -19.7791 -19.7791 -0.0064 -0.0064 4.6573 4.6573 5.9852 5.9852 7.0771 7.0771 9.9596 9.9596 10.5646 10.5646 10.7650 10.7650 11.6105 11.6105 k = 0.4129 0.2384 0.4887 ( 2084 PWs) bands (ev): -41.3178 -41.3178 -20.2938 -20.2938 -19.7961 -19.7961 -19.7797 -19.7797 0.0011 0.0011 4.7207 4.7207 5.9238 5.9238 7.0874 7.0874 9.9082 9.9082 10.5720 10.5720 10.7824 10.7824 11.5464 11.5464 k = 0.4091 0.2362 0.5010 ( 2080 PWs) bands (ev): -41.3177 -41.3177 -20.2940 -20.2940 -19.7960 -19.7960 -19.7803 -19.7803 0.0083 0.0083 4.7855 4.7855 5.8632 5.8632 7.0983 7.0983 9.8562 9.8562 10.5801 10.5801 10.8019 10.8019 11.4852 11.4852 k = 0.4053 0.2340 0.5134 ( 2084 PWs) bands (ev): -41.3177 -41.3177 -20.2943 -20.2943 -19.7960 -19.7960 -19.7808 -19.7808 0.0149 0.0149 4.8515 4.8515 5.8041 5.8041 7.1097 7.1097 9.8040 9.8040 10.5889 10.5889 10.8232 10.8232 11.4268 11.4268 k = 0.4015 0.2318 0.5258 ( 2090 PWs) bands (ev): -41.3177 -41.3177 -20.2945 -20.2945 -19.7960 -19.7960 -19.7813 -19.7813 0.0208 0.0208 4.9181 4.9181 5.7471 5.7471 7.1216 7.1216 9.7522 9.7522 10.5985 10.5985 10.8463 10.8463 11.3714 11.3714 k = 0.3977 0.2296 0.5381 ( 2091 PWs) bands (ev): -41.3176 -41.3176 -20.2947 -20.2947 -19.7960 -19.7960 -19.7818 -19.7818 0.0259 0.0259 4.9845 4.9845 5.6932 5.6932 7.1340 7.1340 9.7009 9.7009 10.6087 10.6087 10.8708 10.8708 11.3191 11.3191 k = 0.3939 0.2274 0.5505 ( 2087 PWs) bands (ev): -41.3176 -41.3176 -20.2948 -20.2948 -19.7960 -19.7960 -19.7822 -19.7822 0.0302 0.0302 5.0494 5.0494 5.6438 5.6438 7.1469 7.1469 9.6505 9.6505 10.6196 10.6196 10.8965 10.8965 11.2701 11.2701 k = 0.3902 0.2253 0.5629 ( 2091 PWs) bands (ev): -41.3175 -41.3175 -20.2950 -20.2950 -19.7961 -19.7961 -19.7825 -19.7825 0.0333 0.0333 5.1107 5.1107 5.6013 5.6013 7.1604 7.1604 9.6013 9.6013 10.6310 10.6310 10.9230 10.9230 11.2247 11.2247 k = 0.3864 0.2231 0.5753 ( 2091 PWs) bands (ev): -41.3175 -41.3175 -20.2951 -20.2951 -19.7961 -19.7961 -19.7828 -19.7828 0.0353 0.0353 5.1642 5.1642 5.5698 5.5698 7.1743 7.1743 9.5534 9.5534 10.6430 10.6430 10.9493 10.9493 11.1838 11.1838 k = 0.3826 0.2209 0.5876 ( 2088 PWs) bands (ev): -41.3175 -41.3175 -20.2953 -20.2953 -19.7961 -19.7961 -19.7831 -19.7831 0.0361 0.0361 5.2037 5.2037 5.5559 5.5559 7.1888 7.1888 9.5070 9.5070 10.6553 10.6553 10.9735 10.9735 11.1494 11.1494 k = 0.3788 0.2187 0.6000 ( 2089 PWs) bands (ev): -41.3175 -41.3175 -20.2954 -20.2954 -19.7962 -19.7962 -19.7833 -19.7833 0.0354 0.0354 5.2221 5.2221 5.5667 5.5667 7.2038 7.2038 9.4623 9.4623 10.6678 10.6678 10.9911 10.9911 11.1259 11.1259 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -41.3174 -41.3174 -20.2954 -20.2954 -19.7962 -19.7962 -19.7834 -19.7834 0.0331 0.0331 5.2191 5.2191 5.6026 5.6026 7.2194 7.2194 9.4193 9.4193 10.6803 10.6803 10.9943 10.9943 11.1212 11.1212 k = 0.6184-0.0836 0.4082 ( 2089 PWs) bands (ev): -41.3174 -41.3174 -20.2956 -20.2956 -19.7963 -19.7963 -19.7836 -19.7836 0.0269 0.0269 5.1959 5.1959 5.6897 5.6897 7.2476 7.2476 9.3464 9.3464 10.7014 10.7014 10.9847 10.9847 11.1313 11.1314 k = 0.6118-0.0950 0.4082 ( 2087 PWs) bands (ev): -41.3174 -41.3174 -20.2957 -20.2957 -19.7964 -19.7964 -19.7837 -19.7837 0.0195 0.0195 5.1696 5.1696 5.7867 5.7867 7.2772 7.2772 9.2744 9.2744 10.7214 10.7214 10.9754 10.9754 11.1392 11.1392 k = 0.6053-0.1064 0.4082 ( 2087 PWs) bands (ev): -41.3174 -41.3174 -20.2958 -20.2958 -19.7966 -19.7966 -19.7838 -19.7838 0.0112 0.0112 5.1425 5.1425 5.8908 5.8908 7.3079 7.3079 9.2032 9.2032 10.7404 10.7404 10.9663 10.9663 11.1105 11.1105 k = 0.5987-0.1177 0.4082 ( 2093 PWs) bands (ev): -41.3173 -41.3173 -20.2959 -20.2959 -19.7967 -19.7967 -19.7839 -19.7839 0.0020 0.0020 5.1159 5.1159 6.0001 6.0001 7.3396 7.3396 9.1326 9.1326 10.7583 10.7583 10.9574 10.9574 11.0181 11.0181 k = 0.5921-0.1291 0.4082 ( 2085 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7968 -19.7968 -19.7839 -19.7839 -0.0075 -0.0075 5.0902 5.0902 6.1138 6.1138 7.3720 7.3720 9.0624 9.0624 10.7750 10.7750 10.9257 10.9257 10.9513 10.9513 k = 0.5855-0.1405 0.4082 ( 2085 PWs) bands (ev): -41.3173 -41.3173 -20.2960 -20.2960 -19.7970 -19.7970 -19.7839 -19.7839 -0.0174 -0.0174 5.0658 5.0658 6.2308 6.2308 7.4049 7.4049 8.9925 8.9925 10.7901 10.7901 10.8406 10.8406 10.9426 10.9426 k = 0.5789-0.1519 0.4082 ( 2089 PWs) bands (ev): -41.3173 -41.3173 -20.2961 -20.2961 -19.7971 -19.7971 -19.7839 -19.7839 -0.0274 -0.0274 5.0430 5.0430 6.3504 6.3504 7.4381 7.4381 8.9226 8.9226 10.7559 10.7559 10.8067 10.8067 10.9352 10.9352 k = 0.5724-0.1633 0.4082 ( 2089 PWs) bands (ev): -41.3173 -41.3173 -20.2962 -20.2962 -19.7973 -19.7973 -19.7839 -19.7839 -0.0372 -0.0372 5.0217 5.0217 6.4716 6.4716 7.4713 7.4713 8.8524 8.8524 10.6781 10.6781 10.8196 10.8196 10.9286 10.9286 k = 0.5658-0.1747 0.4082 ( 2089 PWs) bands (ev): -41.3173 -41.3173 -20.2962 -20.2962 -19.7974 -19.7974 -19.7839 -19.7839 -0.0467 -0.0467 5.0021 5.0021 6.5938 6.5938 7.5044 7.5044 8.7815 8.7815 10.6044 10.6044 10.8318 10.8318 10.9224 10.9224 k = 0.5592-0.1861 0.4082 ( 2081 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7975 -19.7975 -19.7838 -19.7838 -0.0558 -0.0558 4.9843 4.9843 6.7159 6.7159 7.5371 7.5371 8.7098 8.7098 10.5358 10.5358 10.8428 10.8428 10.9169 10.9170 k = 0.5526-0.1975 0.4082 ( 2080 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7977 -19.7977 -19.7837 -19.7837 -0.0643 -0.0643 4.9683 4.9683 6.8370 6.8370 7.5693 7.5693 8.6368 8.6368 10.4727 10.4727 10.8527 10.8527 10.9120 10.9121 k = 0.5461-0.2089 0.4082 ( 2072 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7978 -19.7978 -19.7836 -19.7836 -0.0721 -0.0721 4.9542 4.9542 6.9556 6.9556 7.6012 7.6012 8.5622 8.5622 10.4155 10.4155 10.8613 10.8614 10.9078 10.9078 k = 0.5395-0.2203 0.4082 ( 2076 PWs) bands (ev): -41.3172 -41.3172 -20.2963 -20.2963 -19.7979 -19.7979 -19.7835 -19.7835 -0.0790 -0.0790 4.9418 4.9418 7.0700 7.0700 7.6331 7.6331 8.4857 8.4857 10.3647 10.3647 10.8687 10.8687 10.9043 10.9043 k = 0.5329-0.2317 0.4082 ( 2076 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7980 -19.7980 -19.7835 -19.7835 -0.0851 -0.0851 4.9314 4.9314 7.1777 7.1777 7.6660 7.6660 8.4074 8.4074 10.3208 10.3208 10.8746 10.8746 10.9016 10.9016 k = 0.5263-0.2431 0.4082 ( 2076 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7981 -19.7981 -19.7834 -19.7834 -0.0901 -0.0901 4.9228 4.9228 7.2751 7.2751 7.7017 7.7017 8.3277 8.3277 10.2841 10.2841 10.8790 10.8790 10.8998 10.8998 k = 0.5197-0.2545 0.4082 ( 2080 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7834 -19.7834 -0.0941 -0.0941 4.9162 4.9162 7.3573 7.3573 7.7426 7.7426 8.2475 8.2475 10.2551 10.2551 10.8819 10.8819 10.8989 10.8989 k = 0.5132-0.2659 0.4082 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2965 -20.2965 -19.7983 -19.7983 -19.7834 -19.7834 -0.0970 -0.0970 4.9114 4.9114 7.4189 7.4189 7.7901 7.7901 8.1700 8.1700 10.2341 10.2341 10.8834 10.8834 10.8988 10.8988 k = 0.5066-0.2773 0.4082 ( 2084 PWs) bands (ev): -41.3172 -41.3172 -20.2965 -20.2965 -19.7983 -19.7983 -19.7834 -19.7834 -0.0987 -0.0987 4.9085 4.9085 7.4561 7.4561 7.8387 7.8387 8.1035 8.1035 10.2214 10.2214 10.8840 10.8840 10.8991 10.8991 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -41.3172 -41.3172 -20.2964 -20.2964 -19.7982 -19.7982 -19.7833 -19.7833 -0.0993 -0.0993 4.9076 4.9076 7.4684 7.4684 7.8636 7.8636 8.0728 8.0728 10.2172 10.2172 10.8842 10.8842 10.8992 10.8992 Writing output data file ScSb.save init_run : 0.20s CPU 0.31s WALL ( 1 calls) electrons : 46.25s CPU 47.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 46.25s CPU 47.30s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 356 calls) cegterg : 42.25s CPU 43.03s WALL ( 455 calls) Called by sum_band: Called by *egterg: h_psi : 21.10s CPU 21.53s WALL ( 7560 calls) s_psi : 0.93s CPU 1.03s WALL ( 7560 calls) g_psi : 0.05s CPU 0.06s WALL ( 6749 calls) cdiaghg : 18.85s CPU 19.33s WALL ( 7105 calls) cegterg:over : 1.37s CPU 1.32s WALL ( 6749 calls) cegterg:upda : 1.07s CPU 1.05s WALL ( 6749 calls) cegterg:last : 0.57s CPU 0.56s WALL ( 1368 calls) cdiaghg:chol : 0.85s CPU 0.98s WALL ( 7105 calls) cdiaghg:inve : 0.36s CPU 0.32s WALL ( 7105 calls) cdiaghg:para : 1.19s CPU 1.25s WALL ( 14210 calls) Called by h_psi: h_psi:vloc : 18.91s CPU 19.23s WALL ( 7560 calls) h_psi:vnl : 2.18s CPU 2.27s WALL ( 7560 calls) add_vuspsi : 1.26s CPU 1.30s WALL ( 7560 calls) General routines calbec : 0.91s CPU 0.95s WALL ( 7560 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 17.42s CPU 17.69s WALL ( 411560 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.08s WALL ( 712 calls) Parallel routines fft_scatter : 8.70s CPU 8.81s WALL ( 411583 calls) PWSCF : 0m53.70s CPU 1m11.58s WALL This run was terminated on: 21:13:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=