Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30:27 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: ./Al2Pt.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 52 19 5 1474 335 55 Max 53 20 6 1475 356 59 Sum 1879 703 211 53089 12339 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 348.2563 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.897167 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 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 0.1018518), 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 0.6018518), 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 0.3684211 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 0.3684211 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 0.6315789), 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 0.3684210), 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 0.0065790 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 0.2446809 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 0.3484849 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 0.3684211 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 0.4934211 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 0.4734849 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 0.4545455 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: 53089 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 12339 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.07 Mb ( 44, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1475) G-vector shells 0.00 Mb ( 388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 102, 2, 24) The potential is recalculated from file : ./Al2Pt.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 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 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.4 secs Computing kpt #: 20 total cpu time spent up to now is 5.6 secs Computing kpt #: 21 total cpu time spent up to now is 5.8 secs Computing kpt #: 22 total cpu time spent up to now is 5.9 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.6 secs Computing kpt #: 27 total cpu time spent up to now is 6.8 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.5 secs Computing kpt #: 30 total cpu time spent up to now is 7.9 secs Computing 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11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.9 secs Computing kpt #: 48 total cpu time spent up to now is 12.0 secs Computing kpt #: 49 total cpu time spent up to now is 12.2 secs Computing kpt #: 50 total cpu time spent up to now is 12.3 secs Computing kpt #: 51 total cpu time spent up to now is 12.5 secs Computing kpt #: 52 total cpu time spent up to now is 12.6 secs Computing kpt #: 53 total cpu time spent up to now is 12.8 secs Computing kpt #: 54 total cpu time spent up to now is 12.9 secs Computing kpt #: 55 total cpu time spent up to now is 13.0 secs Computing kpt #: 56 total cpu time spent up to now is 13.2 secs Computing kpt #: 57 total cpu time spent up to now is 13.3 secs Computing kpt #: 58 total cpu time spent up to now is 13.4 secs Computing kpt #: 59 total cpu time spent up to now is 13.6 secs Computing kpt #: 60 total cpu time spent up to now is 13.7 secs Computing kpt #: 61 total cpu time spent up to now is 13.8 secs Computing kpt #: 62 total cpu 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Computing kpt #: 78 total cpu time spent up to now is 15.8 secs Computing kpt #: 79 total cpu time spent up to now is 15.9 secs Computing kpt #: 80 total cpu time spent up to now is 16.1 secs Computing kpt #: 81 total cpu time spent up to now is 16.2 secs Computing kpt #: 82 total cpu time spent up to now is 16.4 secs Computing kpt #: 83 total cpu time spent up to now is 16.6 secs Computing kpt #: 84 total cpu time spent up to now is 16.8 secs Computing kpt #: 85 total cpu time spent up to now is 17.0 secs Computing kpt #: 86 total cpu time spent up to now is 17.1 secs Computing kpt #: 87 total cpu time spent up to now is 17.3 secs Computing kpt #: 88 total cpu time spent up to now is 17.4 secs Computing kpt #: 89 total cpu time spent up to now is 17.5 secs Computing kpt #: 90 total cpu time spent up to now is 17.7 secs Computing kpt #: 91 total cpu time spent up to now is 17.8 secs Computing kpt #: 92 total cpu time spent up to now is 17.9 secs Computing kpt #: 93 total cpu time spent up to now is 18.0 secs Computing kpt #: 94 total cpu time spent up to now is 18.2 secs Computing kpt #: 95 total cpu time spent up to now is 18.3 secs Computing kpt #: 96 total cpu time spent up to now is 18.4 secs Computing kpt #: 97 total cpu time spent up to now is 18.5 secs Computing kpt #: 98 total cpu time spent up to now is 18.7 secs Computing kpt #: 99 total cpu time spent up to now is 18.8 secs Computing kpt #: 100 total cpu time spent up to now is 18.9 secs Computing kpt #: 101 total cpu time spent up to now is 19.0 secs Computing kpt #: 102 total cpu time spent up to now is 19.2 secs Computing kpt #: 103 total cpu time spent up to now is 19.3 secs Computing kpt #: 104 total cpu time spent up to now is 19.4 secs Computing kpt #: 105 total cpu time spent up to now is 19.5 secs Computing kpt #: 106 total cpu time spent up to now is 19.7 secs Computing kpt #: 107 total cpu time spent up to now is 19.8 secs Computing kpt #: 108 total cpu time spent up to now is 20.0 secs Computing kpt #: 109 total cpu time spent up to now is 20.2 secs Computing kpt #: 110 total cpu time spent up to now is 20.3 secs Computing kpt #: 111 total cpu time spent up to now is 20.5 secs Computing kpt #: 112 total cpu time spent up to now is 20.7 secs Computing kpt #: 113 total cpu time spent up to now is 20.9 secs Computing kpt #: 114 total cpu time spent up to now is 21.1 secs Computing kpt #: 115 total cpu time spent up to now is 21.3 secs Computing kpt #: 116 total cpu time spent up to now is 21.4 secs Computing kpt #: 117 total cpu time spent up to now is 21.6 secs Computing kpt #: 118 total cpu time spent up to now is 21.7 secs Computing kpt #: 119 total cpu time spent up to now is 21.8 secs Computing kpt #: 120 total cpu time spent up to now is 22.0 secs Computing kpt #: 121 total cpu time spent up to now is 22.1 secs Computing kpt #: 122 total cpu time spent up to now is 22.2 secs Computing kpt #: 123 total cpu time spent up to now is 22.4 secs Computing kpt #: 124 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total cpu time spent up to now is 31.4 secs Computing kpt #: 171 total cpu time spent up to now is 31.6 secs Computing kpt #: 172 total cpu time spent up to now is 31.9 secs Computing kpt #: 173 total cpu time spent up to now is 32.2 secs Computing kpt #: 174 total cpu time spent up to now is 32.4 secs Computing kpt #: 175 total cpu time spent up to now is 32.7 secs Computing kpt #: 176 total cpu time spent up to now is 33.0 secs Computing kpt #: 177 total cpu time spent up to now is 33.2 secs Computing kpt #: 178 total cpu time spent up to now is 33.5 secs Computing kpt #: 179 total cpu time spent up to now is 33.7 secs Computing kpt #: 180 total cpu time spent up to now is 34.0 secs Computing kpt #: 181 total cpu time spent up to now is 34.2 secs Computing kpt #: 182 total cpu time spent up to now is 34.4 secs Computing kpt #: 183 total cpu time spent up to now is 34.6 secs Computing kpt #: 184 total cpu time spent up to now is 34.8 secs Computing kpt #: 185 total cpu time spent up to now is 35.0 secs Computing kpt #: 186 total cpu time spent up to now is 35.3 secs Computing kpt #: 187 total cpu time spent up to now is 35.5 secs Computing kpt #: 188 total cpu time spent up to now is 35.6 secs Computing kpt #: 189 total cpu time spent up to now is 35.8 secs Computing kpt #: 190 total cpu time spent up to now is 36.0 secs Computing kpt #: 191 total cpu time spent up to now is 36.1 secs Computing kpt #: 192 total cpu time spent up to now is 36.3 secs Computing kpt #: 193 total cpu time spent up to now is 36.5 secs Computing kpt #: 194 total cpu time spent up to now is 36.6 secs Computing kpt #: 195 total cpu time spent up to now is 36.8 secs Computing kpt #: 196 total cpu time spent up to now is 36.9 secs Computing kpt #: 197 total cpu time spent up to now is 37.1 secs Computing kpt #: 198 total cpu time spent up to now is 37.2 secs Computing kpt #: 199 total cpu time spent up to now is 37.4 secs Computing kpt #: 200 total cpu time spent up to now is 37.6 secs Computing kpt #: 201 total cpu time spent up to now is 37.8 secs Computing kpt #: 202 total cpu time spent up to now is 38.0 secs Computing kpt #: 203 total cpu time spent up to now is 38.2 secs Computing kpt #: 204 total cpu time spent up to now is 38.4 secs Computing kpt #: 205 total cpu time spent up to now is 38.6 secs Computing kpt #: 206 total cpu time spent up to now is 38.8 secs Computing kpt #: 207 total cpu time spent up to now is 39.0 secs Computing kpt #: 208 total cpu time spent up to now is 39.2 secs Computing kpt #: 209 total cpu time spent up to now is 39.4 secs Computing kpt #: 210 total cpu time spent up to now is 39.6 secs Computing kpt #: 211 total cpu time spent up to now is 39.8 secs Computing kpt #: 212 total cpu time spent up to now is 40.0 secs Computing kpt #: 213 total cpu time spent up to now is 40.2 secs Computing kpt #: 214 total cpu time spent up to now is 40.4 secs Computing kpt #: 215 total cpu time spent up to now is 40.5 secs Computing kpt #: 216 total cpu time spent up to now is 40.7 secs Computing kpt #: 217 total cpu time spent up to now is 40.8 secs Computing kpt #: 218 total cpu time spent up to now is 41.0 secs Computing kpt #: 219 total cpu time spent up to now is 41.1 secs Computing kpt #: 220 total cpu time spent up to now is 41.3 secs Computing kpt #: 221 total cpu time spent up to now is 41.4 secs Computing kpt #: 222 total cpu time spent up to now is 41.5 secs Computing kpt #: 223 total cpu time spent up to now is 41.7 secs Computing kpt #: 224 total cpu time spent up to now is 41.8 secs Computing kpt #: 225 total cpu time spent up to now is 41.9 secs Computing kpt #: 226 total cpu time spent up to now is 42.1 secs Computing kpt #: 227 total cpu time spent up to now is 42.2 secs Computing kpt #: 228 total cpu time spent up to now is 42.4 secs Computing kpt #: 229 total cpu time spent up to now is 42.6 secs Computing kpt #: 230 total cpu time spent up to now is 42.7 secs Computing kpt #: 231 total cpu time spent up to now is 42.9 secs Computing kpt #: 232 total cpu time spent up to now is 43.1 secs Computing kpt #: 233 total cpu time spent up to now is 43.2 secs Computing kpt #: 234 total cpu time spent up to now is 43.4 secs Computing kpt #: 235 total cpu time spent up to now is 43.5 secs Computing kpt #: 236 total cpu time spent up to now is 43.7 secs Computing kpt #: 237 total cpu time spent up to now is 43.9 secs Computing kpt #: 238 total cpu time spent up to now is 44.0 secs Computing kpt #: 239 total cpu time spent up to now is 44.1 secs Computing kpt #: 240 total cpu time spent up to now is 44.3 secs Computing kpt #: 241 total cpu time spent up to now is 44.4 secs Computing kpt #: 242 total cpu time spent up to now is 44.5 secs Computing kpt #: 243 total cpu time spent up to now is 44.7 secs Computing kpt #: 244 total cpu time spent up to now is 44.8 secs Computing kpt #: 245 total cpu time spent up to now is 44.9 secs Computing kpt #: 246 total cpu time spent up to now is 45.0 secs Computing kpt #: 247 total cpu time spent up to now is 45.2 secs Computing kpt #: 248 total cpu time spent up to now is 45.3 secs Computing kpt #: 249 total cpu time spent up to now is 45.4 secs Computing kpt #: 250 total cpu time spent up to now is 45.5 secs Computing kpt #: 251 total cpu time spent up to now is 45.7 secs Computing kpt #: 252 total cpu time spent up to now is 45.8 secs Computing kpt #: 253 total cpu time spent up to now is 45.9 secs Computing kpt #: 254 total cpu time spent up to now is 46.0 secs Computing kpt #: 255 total cpu time spent up to now is 46.2 secs Computing kpt #: 256 total cpu time spent up to now is 46.3 secs Computing kpt #: 257 total cpu time spent up to now is 46.4 secs Computing kpt #: 258 total cpu time spent up to now is 46.5 secs Computing kpt #: 259 total cpu time spent up to now is 46.7 secs Computing kpt #: 260 total cpu time spent up to now is 46.8 secs Computing kpt #: 261 total cpu time spent up to now is 47.0 secs Computing kpt #: 262 total cpu time spent up to now is 47.2 secs Computing kpt #: 263 total cpu time spent up to now is 47.4 secs Computing kpt #: 264 total cpu time spent up to now is 47.6 secs Computing kpt #: 265 total cpu time spent up to now is 47.7 secs Computing kpt #: 266 total cpu time spent up to now is 47.9 secs Computing kpt #: 267 total cpu time spent up to now is 48.1 secs Computing kpt #: 268 total cpu time spent up to now is 48.3 secs Computing kpt #: 269 total cpu time spent up to now is 48.5 secs Computing kpt #: 270 total cpu time spent up to now is 48.7 secs Computing kpt #: 271 total cpu time spent up to now is 48.9 secs Computing kpt #: 272 total cpu time spent up to now is 49.0 secs Computing kpt #: 273 total cpu time spent up to now is 49.2 secs Computing kpt #: 274 total cpu time spent up to now is 49.4 secs Computing kpt #: 275 total cpu time spent up to now is 49.5 secs Computing kpt #: 276 total cpu time spent up to now is 49.7 secs Computing kpt #: 277 total cpu time spent up to now is 49.9 secs Computing kpt #: 278 total cpu time spent up to now is 50.1 secs Computing kpt #: 279 total cpu time spent up to now is 50.4 secs Computing kpt #: 280 total cpu time spent up to now is 50.5 secs Computing kpt #: 281 total cpu time spent up to now is 50.7 secs Computing kpt #: 282 total cpu time spent up to now is 50.9 secs Computing kpt #: 283 total cpu time spent up to now is 51.1 secs Computing kpt #: 284 total cpu time spent up to now is 51.3 secs Computing kpt #: 285 total cpu time spent up to now is 51.5 secs Computing kpt #: 286 total cpu time spent up to now is 51.6 secs Computing kpt #: 287 total cpu time spent up to now is 51.8 secs Computing kpt #: 288 total cpu time spent up to now is 52.0 secs Computing kpt #: 289 total cpu time spent up to now is 52.1 secs Computing kpt #: 290 total cpu time spent up to now is 52.3 secs Computing kpt #: 291 total cpu time spent up to now is 52.4 secs Computing kpt #: 292 total cpu time spent up to now is 52.6 secs Computing kpt #: 293 total cpu time spent up to now is 52.7 secs Computing kpt #: 294 total cpu time spent up to now is 52.9 secs Computing kpt #: 295 total cpu time spent up to now is 53.1 secs Computing kpt #: 296 total cpu time spent up to now is 53.2 secs Computing kpt #: 297 total cpu time spent up to now is 53.4 secs Computing kpt #: 298 total cpu time spent up to now is 53.6 secs Computing kpt #: 299 total cpu time spent up to now is 53.7 secs Computing kpt #: 300 total cpu time spent up to now is 53.9 secs Computing kpt #: 301 total cpu time spent up to now is 54.1 secs Computing kpt #: 302 total cpu time spent up to now is 54.3 secs Computing kpt #: 303 total cpu time spent up to now is 54.5 secs Computing kpt #: 304 total cpu time spent up to now is 54.7 secs Computing kpt #: 305 total cpu time spent up to now is 54.9 secs Computing kpt #: 306 total cpu time spent up to now is 55.1 secs Computing kpt #: 307 total cpu time spent up to now is 55.3 secs Computing kpt #: 308 total cpu time spent up to now is 55.4 secs Computing kpt #: 309 total cpu time spent up to now is 55.6 secs Computing kpt #: 310 total cpu time spent up to now is 55.8 secs Computing kpt #: 311 total cpu time spent up to now is 55.9 secs Computing kpt #: 312 total cpu time spent up to now is 56.1 secs Computing kpt #: 313 total cpu time spent up to now is 56.2 secs Computing kpt #: 314 total cpu time spent up to now is 56.3 secs Computing kpt #: 315 total cpu time spent up to now is 56.5 secs Computing kpt #: 316 total cpu time spent up to now is 56.6 secs Computing kpt #: 317 total cpu time spent up to now is 56.7 secs Computing kpt #: 318 total cpu time spent up to now is 56.9 secs Computing kpt #: 319 total cpu time spent up to now is 57.0 secs Computing kpt #: 320 total cpu time spent up to now is 57.2 secs Computing kpt #: 321 total cpu time spent up to now is 57.3 secs Computing kpt #: 322 total cpu time spent up to now is 57.5 secs Computing kpt #: 323 total cpu time spent up to now is 57.7 secs Computing kpt #: 324 total cpu time spent up to now is 57.8 secs Computing kpt #: 325 total cpu time spent up to now is 58.0 secs Computing kpt #: 326 total cpu time spent up to now is 58.2 secs Computing kpt #: 327 total cpu time spent up to now is 58.3 secs Computing kpt #: 328 total cpu time spent up to now is 58.5 secs Computing kpt #: 329 total cpu time spent up to now is 58.6 secs Computing kpt #: 330 total cpu time spent up to now is 58.8 secs Computing kpt #: 331 total cpu time spent up to now is 58.9 secs Computing kpt #: 332 total cpu time spent up to now is 59.1 secs Computing kpt #: 333 total cpu time spent up to now is 59.2 secs Computing kpt #: 334 total cpu time spent up to now is 59.3 secs Computing kpt #: 335 total cpu time spent up to now is 59.5 secs Computing kpt #: 336 total cpu time spent up to now is 59.6 secs Computing kpt #: 337 total cpu time spent up to now is 59.7 secs Computing kpt #: 338 total cpu time spent up to now is 59.8 secs Computing kpt #: 339 total cpu time spent up to now is 60.0 secs Computing kpt #: 340 total cpu time spent up to now is 60.1 secs Computing kpt #: 341 total cpu time spent up to now is 60.3 secs Computing kpt #: 342 total cpu time spent up to now is 60.4 secs Computing kpt #: 343 total cpu time spent up to now is 60.6 secs Computing kpt #: 344 total cpu time spent up to now is 60.7 secs Computing kpt #: 345 total cpu time spent up to now is 60.9 secs Computing kpt #: 346 total cpu time spent up to now is 61.0 secs Computing kpt #: 347 total cpu time spent up to now is 61.1 secs Computing kpt #: 348 total cpu time spent up to now is 61.3 secs Computing kpt #: 349 total cpu time spent up to now is 61.4 secs Computing kpt #: 350 total cpu time spent up to now is 61.5 secs Computing kpt #: 351 total cpu time spent up to now is 61.7 secs Computing kpt #: 352 total cpu time spent up to now is 61.8 secs Computing kpt #: 353 total cpu time spent up to now is 61.9 secs Computing kpt #: 354 total cpu time spent up to now is 62.1 secs Computing kpt #: 355 total cpu time spent up to now is 62.2 secs Computing kpt #: 356 total cpu time spent up to now is 62.3 secs ethr = 6.25E-08, avg # of iterations = 26.4 total cpu time spent up to now is 62.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -0.4899 -0.4899 4.3175 4.3175 4.3175 4.3175 5.0211 5.0211 6.1606 6.1606 6.1606 6.1606 12.5617 12.5617 12.7658 12.7658 13.9471 13.9471 13.9471 13.9471 15.0321 15.0321 15.0321 15.0321 k = 0.0093-0.0053 0.0076 ( 1471 PWs) bands (ev): -0.4883 -0.4883 4.3172 4.3172 4.3180 4.3180 5.0211 5.0211 6.1599 6.1599 6.1609 6.1609 12.5525 12.5525 12.7660 12.7660 13.9272 13.9272 13.9329 13.9329 15.0428 15.0428 15.0488 15.0488 k = 0.0185-0.0107 0.0151 ( 1471 PWs) bands (ev): -0.4836 -0.4836 4.3161 4.3161 4.3194 4.3194 5.0212 5.0212 6.1577 6.1577 6.1617 6.1617 12.5250 12.5250 12.7663 12.7663 13.8710 13.8710 13.8925 13.8925 15.0712 15.0712 15.0965 15.0965 k = 0.0278-0.0160 0.0227 ( 1471 PWs) bands (ev): -0.4757 -0.4757 4.3142 4.3142 4.3217 4.3217 5.0214 5.0214 6.1541 6.1541 6.1631 6.1631 12.4803 12.4803 12.7668 12.7668 13.7862 13.7862 13.8301 13.8301 15.1101 15.1101 15.1702 15.1702 k = 0.0370-0.0214 0.0302 ( 1479 PWs) bands (ev): -0.4646 -0.4646 4.3116 4.3116 4.3249 4.3249 5.0217 5.0217 6.1491 6.1491 6.1651 6.1651 12.4199 12.4199 12.7675 12.7675 13.6813 13.6813 13.7506 13.7506 15.1538 15.1538 15.2640 15.2640 k = 0.0463-0.0267 0.0378 ( 1491 PWs) bands (ev): -0.4505 -0.4505 4.3081 4.3081 4.3291 4.3291 5.0223 5.0223 6.1426 6.1426 6.1676 6.1676 12.3456 12.3456 12.7683 12.7683 13.5627 13.5627 13.6577 13.6577 15.1997 15.1997 15.3727 15.3727 k = 0.0556-0.0321 0.0454 ( 1495 PWs) bands (ev): -0.4331 -0.4331 4.3037 4.3037 4.3341 4.3341 5.0231 5.0231 6.1348 6.1348 6.1708 6.1708 12.2593 12.2593 12.7691 12.7691 13.4352 13.4352 13.5539 13.5539 15.2478 15.2478 15.4904 15.4904 k = 0.0648-0.0374 0.0529 ( 1499 PWs) bands (ev): -0.4127 -0.4127 4.2984 4.2984 4.3401 4.3401 5.0244 5.0244 6.1257 6.1257 6.1745 6.1745 12.1629 12.1629 12.7697 12.7697 13.3021 13.3021 13.4408 13.4408 15.2989 15.2989 15.5524 15.5524 k = 0.0741-0.0428 0.0605 ( 1499 PWs) bands (ev): -0.3891 -0.3891 4.2920 4.2920 4.3469 4.3469 5.0262 5.0262 6.1152 6.1152 6.1788 6.1788 12.0580 12.0580 12.7694 12.7694 13.1659 13.1659 13.3194 13.3194 15.3538 15.3538 15.4389 15.4389 k = 0.0833-0.0481 0.0680 ( 1515 PWs) bands (ev): -0.3623 -0.3623 4.2846 4.2846 4.3546 4.3546 5.0287 5.0287 6.1034 6.1034 6.1837 6.1837 11.9460 11.9460 12.7667 12.7667 13.0299 13.0299 13.1903 13.1903 15.3079 15.3079 15.4130 15.4130 k = 0.0926-0.0535 0.0756 ( 1515 PWs) bands (ev): -0.3325 -0.3325 4.2761 4.2761 4.3632 4.3632 5.0320 5.0320 6.0904 6.0904 6.1893 6.1893 11.8283 11.8283 12.7534 12.7534 12.9030 12.9030 13.0540 13.0540 15.1749 15.1749 15.4771 15.4771 k = 0.1019-0.0588 0.0832 ( 1515 PWs) bands (ev): -0.2995 -0.2995 4.2664 4.2664 4.3726 4.3726 5.0362 5.0362 6.0763 6.0763 6.1954 6.1954 11.7059 11.7059 12.6905 12.6905 12.8249 12.8249 12.9111 12.9111 15.0430 15.0430 15.5462 15.5462 k = 0.1111-0.0642 0.0907 ( 1515 PWs) bands (ev): -0.2634 -0.2634 4.2554 4.2554 4.3829 4.3829 5.0414 5.0414 6.0610 6.0610 6.2022 6.2022 11.5795 11.5795 12.5676 12.5676 12.7618 12.7618 12.8067 12.8067 14.9140 14.9140 15.6205 15.6205 k = 0.1204-0.0695 0.0983 ( 1515 PWs) bands (ev): -0.2243 -0.2243 4.2432 4.2432 4.3939 4.3939 5.0477 5.0477 6.0447 6.0447 6.2096 6.2096 11.4499 11.4499 12.4297 12.4297 12.6069 12.6069 12.8037 12.8037 14.7892 14.7892 15.7001 15.7001 k = 0.1296-0.0748 0.1058 ( 1523 PWs) bands (ev): -0.1820 -0.1820 4.2298 4.2298 4.4058 4.4058 5.0553 5.0553 6.0274 6.0274 6.2176 6.2176 11.3176 11.3176 12.2885 12.2885 12.4468 12.4468 12.8044 12.8044 14.6693 14.6693 15.7848 15.7848 k = 0.1389-0.0802 0.1134 ( 1523 PWs) bands (ev): -0.1367 -0.1367 4.2151 4.2151 4.4184 4.4184 5.0642 5.0642 6.0092 6.0092 6.2262 6.2262 11.1829 11.1829 12.1466 12.1466 12.2821 12.2821 12.8066 12.8066 14.5550 14.5550 15.8748 15.8748 k = 0.1481-0.0855 0.1210 ( 1519 PWs) bands (ev): -0.0883 -0.0883 4.1991 4.1991 4.4317 4.4317 5.0745 5.0745 5.9902 5.9902 6.2354 6.2354 11.0462 11.0462 12.0048 12.0048 12.1137 12.1137 12.8095 12.8095 14.4465 14.4465 15.9698 15.9698 k = 0.1574-0.0909 0.1285 ( 1519 PWs) bands (ev): -0.0368 -0.0368 4.1820 4.1820 4.4456 4.4456 5.0863 5.0863 5.9705 5.9705 6.2452 6.2452 10.9076 10.9076 11.8636 11.8636 11.9422 11.9422 12.8128 12.8128 14.3440 14.3440 16.0699 16.0699 k = 0.1667-0.0962 0.1361 ( 1531 PWs) bands (ev): 0.0177 0.0177 4.1637 4.1637 4.4602 4.4602 5.0996 5.0996 5.9502 5.9502 6.2556 6.2556 10.7672 10.7672 11.7233 11.7233 11.7685 11.7685 12.8165 12.8165 14.2475 14.2475 16.1748 16.1748 k = 0.1759-0.1016 0.1436 ( 1531 PWs) bands (ev): 0.0752 0.0752 4.1444 4.1444 4.4753 4.4753 5.1144 5.1144 5.9293 5.9293 6.2666 6.2666 10.6250 10.6250 11.5840 11.5840 11.5935 11.5935 12.8204 12.8204 14.1570 14.1570 16.2845 16.2845 k = 0.1852-0.1069 0.1512 ( 1531 PWs) bands (ev): 0.1357 0.1357 4.1241 4.1241 4.4909 4.4909 5.1307 5.1307 5.9081 5.9081 6.2780 6.2780 10.4810 10.4810 11.4180 11.4180 11.4458 11.4458 12.8246 12.8246 14.0723 14.0723 16.3989 16.3989 k = 0.1944-0.1123 0.1588 ( 1531 PWs) bands (ev): 0.1991 0.1991 4.1030 4.1030 4.5070 4.5070 5.1486 5.1486 5.8866 5.8866 6.2900 6.2900 10.3351 10.3351 11.2429 11.2429 11.3090 11.3090 12.8288 12.8288 13.9931 13.9931 16.5177 16.5177 k = 0.2037-0.1176 0.1663 ( 1531 PWs) bands (ev): 0.2656 0.2656 4.0810 4.0810 4.5233 4.5233 5.1680 5.1680 5.8650 5.8650 6.3025 6.3025 10.1871 10.1871 11.0692 11.0692 11.1736 11.1736 12.8332 12.8332 13.9192 13.9192 16.6409 16.6409 k = 0.2130-0.1230 0.1739 ( 1535 PWs) bands (ev): 0.3349 0.3349 4.0584 4.0584 4.5398 4.5398 5.1889 5.1889 5.8433 5.8433 6.3155 6.3155 10.0368 10.0368 10.8976 10.8976 11.0397 11.0397 12.8377 12.8377 13.8505 13.8505 16.7682 16.7682 k = 0.2222-0.1283 0.1814 ( 1539 PWs) bands (ev): 0.4072 0.4072 4.0353 4.0353 4.5565 4.5565 5.2112 5.2112 5.8218 5.8218 6.3289 6.3289 9.8840 9.8840 10.7289 10.7289 10.9074 10.9074 12.8423 12.8423 13.7866 13.7866 16.8996 16.8996 k = 0.2315-0.1336 0.1890 ( 1531 PWs) bands (ev): 0.4824 0.4824 4.0117 4.0117 4.5730 4.5730 5.2349 5.2349 5.8006 5.8006 6.3427 6.3427 9.7287 9.7287 10.5639 10.5639 10.7768 10.7768 12.8470 12.8470 13.7273 13.7273 17.0348 17.0348 k = 0.2407-0.1390 0.1966 ( 1523 PWs) bands (ev): 0.5605 0.5605 3.9878 3.9878 4.5894 4.5894 5.2600 5.2600 5.7798 5.7798 6.3569 6.3569 9.5708 9.5708 10.4032 10.4032 10.6479 10.6479 12.8517 12.8517 13.6723 13.6723 17.1735 17.1735 k = 0.2500-0.1443 0.2041 ( 1523 PWs) bands (ev): 0.6413 0.6413 3.9637 3.9637 4.6054 4.6054 5.2864 5.2864 5.7596 5.7596 6.3715 6.3715 9.4104 9.4104 10.2472 10.2472 10.5208 10.5208 12.8564 12.8564 13.6215 13.6215 17.3154 17.3155 k = 0.2593-0.1497 0.2117 ( 1523 PWs) bands (ev): 0.7250 0.7250 3.9396 3.9396 4.6207 4.6207 5.3141 5.3141 5.7402 5.7402 6.3864 6.3864 9.2478 9.2478 10.0961 10.0961 10.3957 10.3957 12.8611 12.8611 13.5745 13.5745 17.4287 17.4287 k = 0.2685-0.1550 0.2192 ( 1523 PWs) bands (ev): 0.8114 0.8114 3.9154 3.9154 4.6352 4.6352 5.3429 5.3429 5.7217 5.7217 6.4016 6.4016 9.0833 9.0833 9.9502 9.9502 10.2725 10.2725 12.8658 12.8658 13.5312 13.5312 17.5242 17.5242 k = 0.2778-0.1604 0.2268 ( 1539 PWs) bands (ev): 0.9006 0.9006 3.8914 3.8914 4.6486 4.6486 5.3729 5.3729 5.7044 5.7044 6.4170 6.4170 8.9175 8.9175 9.8094 9.8094 10.1514 10.1514 12.8705 12.8705 13.4913 13.4913 17.6224 17.6224 k = 0.2870-0.1657 0.2344 ( 1551 PWs) bands (ev): 0.9924 0.9924 3.8676 3.8676 4.6607 4.6607 5.4038 5.4038 5.6883 5.6883 6.4327 6.4327 8.7509 8.7509 9.6736 9.6736 10.0325 10.0325 12.8751 12.8751 13.4547 13.4547 17.7233 17.7233 k = 0.2963-0.1711 0.2419 ( 1551 PWs) bands (ev): 1.0868 1.0868 3.8442 3.8442 4.6710 4.6710 5.4357 5.4357 5.6735 5.6735 6.4487 6.4487 8.5842 8.5842 9.5427 9.5427 9.9159 9.9159 12.8797 12.8797 13.4211 13.4211 17.8269 17.8269 k = 0.3056-0.1764 0.2495 ( 1551 PWs) bands (ev): 1.1838 1.1838 3.8212 3.8212 4.6793 4.6793 5.4683 5.4683 5.6602 5.6602 6.4648 6.4648 8.4183 8.4183 9.4166 9.4166 9.8016 9.8016 12.8842 12.8842 13.3904 13.3904 17.9329 17.9329 k = 0.3148-0.1818 0.2570 ( 1548 PWs) bands (ev): 1.2834 1.2834 3.7987 3.7987 4.6853 4.6853 5.5016 5.5016 5.6484 5.6484 6.4811 6.4811 8.2539 8.2539 9.2949 9.2949 9.6898 9.6898 12.8887 12.8887 13.3623 13.3623 18.0415 18.0415 k = 0.3241-0.1871 0.2646 ( 1548 PWs) bands (ev): 1.3854 1.3854 3.7768 3.7768 4.6885 4.6885 5.5355 5.5355 5.6382 5.6382 6.4975 6.4975 8.0918 8.0918 9.1777 9.1777 9.5806 9.5806 12.8930 12.8930 13.3367 13.3367 18.1524 18.1524 k = 0.3333-0.1925 0.2722 ( 1544 PWs) bands (ev): 1.4897 1.4897 3.7556 3.7556 4.6886 4.6886 5.5698 5.5698 5.6293 5.6293 6.5141 6.5141 7.9330 7.9330 9.0648 9.0648 9.4741 9.4741 12.8972 12.8972 13.3135 13.3135 18.2389 18.2389 k = 0.3426-0.1978 0.2797 ( 1544 PWs) bands (ev): 1.5964 1.5964 3.7351 3.7351 4.6851 4.6851 5.6043 5.6043 5.6217 5.6217 6.5309 6.5309 7.7784 7.7784 8.9561 8.9561 9.3705 9.3705 12.9013 12.9013 13.2925 13.2925 18.2101 18.2101 k = 0.3519-0.2031 0.2873 ( 1544 PWs) bands (ev): 1.7052 1.7052 3.7154 3.7154 4.6778 4.6778 5.6151 5.6151 5.6389 5.6389 6.5477 6.5477 7.6290 7.6290 8.8515 8.8515 9.2699 9.2699 12.9052 12.9052 13.2734 13.2734 18.1809 18.1809 k = 0.3611-0.2085 0.2948 ( 1552 PWs) bands (ev): 1.8162 1.8162 3.6966 3.6966 4.6661 4.6661 5.6090 5.6090 5.6733 5.6733 6.5646 6.5646 7.4859 7.4859 8.7512 8.7512 9.1726 9.1726 12.9090 12.9090 13.2563 13.2563 18.1523 18.1523 k = 0.3704-0.2138 0.3024 ( 1552 PWs) bands (ev): 1.9291 1.9291 3.6788 3.6788 4.6495 4.6495 5.6029 5.6029 5.7073 5.7073 6.5816 6.5816 7.3502 7.3502 8.6551 8.6551 9.0787 9.0787 12.9126 12.9126 13.2409 13.2409 18.1248 18.1248 k = 0.3796-0.2192 0.3100 ( 1552 PWs) bands (ev): 2.0438 2.0438 3.6620 3.6620 4.6278 4.6278 5.5964 5.5964 5.7407 5.7407 6.5987 6.5987 7.2233 7.2233 8.5633 8.5633 8.9885 8.9885 12.9160 12.9160 13.2271 13.2271 18.0986 18.0986 k = 0.3889-0.2245 0.3175 ( 1548 PWs) bands (ev): 2.1602 2.1602 3.6462 3.6462 4.6002 4.6002 5.5888 5.5888 5.7733 5.7733 6.6157 6.6157 7.1063 7.1063 8.4761 8.4761 8.9023 8.9023 12.9192 12.9192 13.2148 13.2148 18.0738 18.0738 k = 0.3981-0.2299 0.3251 ( 1552 PWs) bands (ev): 2.2781 2.2781 3.6315 3.6315 4.5663 4.5663 5.5795 5.5795 5.8047 5.8047 6.6326 6.6326 7.0005 7.0005 8.3937 8.3937 8.8203 8.8203 12.9222 12.9222 13.2040 13.2040 18.0506 18.0506 k = 0.4074-0.2352 0.3326 ( 1544 PWs) bands (ev): 2.3972 2.3972 3.6179 3.6179 4.5255 4.5255 5.5682 5.5682 5.8347 5.8347 6.6494 6.6494 6.9068 6.9068 8.3162 8.3162 8.7429 8.7429 12.9249 12.9249 13.1944 13.1944 18.0290 18.0290 k = 0.4167-0.2406 0.3402 ( 1552 PWs) bands (ev): 2.5172 2.5172 3.6055 3.6055 4.4774 4.4774 5.5548 5.5548 5.8629 5.8629 6.6659 6.6659 6.8260 6.8260 8.2440 8.2440 8.6706 8.6706 12.9275 12.9275 13.1860 13.1860 18.0092 18.0092 k = 0.4259-0.2459 0.3478 ( 1552 PWs) bands (ev): 2.6378 2.6378 3.5944 3.5944 4.4217 4.4217 5.5394 5.5394 5.8891 5.8891 6.6820 6.6820 6.7581 6.7581 8.1776 8.1776 8.6037 8.6037 12.9298 12.9298 13.1787 13.1787 17.9913 17.9913 k = 0.4352-0.2513 0.3553 ( 1552 PWs) bands (ev): 2.7585 2.7585 3.5844 3.5844 4.3582 4.3582 5.5227 5.5227 5.9130 5.9130 6.6973 6.6973 6.7030 6.7030 8.1172 8.1172 8.5428 8.5428 12.9319 12.9319 13.1725 13.1725 17.9753 17.9753 k = 0.4444-0.2566 0.3629 ( 1552 PWs) bands (ev): 2.8786 2.8786 3.5758 3.5758 4.2873 4.2873 5.5056 5.5056 5.9344 5.9344 6.6595 6.6595 6.7116 6.7116 8.0635 8.0635 8.4884 8.4884 12.9337 12.9337 13.1672 13.1672 17.9613 17.9613 k = 0.4537-0.2619 0.3704 ( 1552 PWs) bands (ev): 2.9972 2.9972 3.5684 3.5684 4.2099 4.2099 5.4890 5.4890 5.9529 5.9529 6.6265 6.6265 6.7247 6.7247 8.0168 8.0168 8.4410 8.4410 12.9352 12.9352 13.1629 13.1629 17.9493 17.9493 k = 0.4630-0.2673 0.3780 ( 1552 PWs) bands (ev): 3.1126 3.1126 3.5624 3.5624 4.1275 4.1275 5.4739 5.4739 5.9683 5.9683 6.6023 6.6023 6.7361 6.7361 7.9776 7.9776 8.4012 8.4012 12.9365 12.9365 13.1594 13.1594 17.9395 17.9395 k = 0.4722-0.2726 0.3856 ( 1552 PWs) bands (ev): 3.2224 3.2224 3.5577 3.5577 4.0430 4.0430 5.4613 5.4613 5.9805 5.9805 6.5855 6.5855 6.7455 6.7455 7.9466 7.9466 8.3696 8.3696 12.9374 12.9374 13.1567 13.1567 17.9318 17.9318 k = 0.4815-0.2780 0.3931 ( 1568 PWs) bands (ev): 3.3209 3.3209 3.5543 3.5543 3.9621 3.9621 5.4518 5.4518 5.9893 5.9893 6.5745 6.5745 6.7524 6.7524 7.9241 7.9241 8.3466 8.3466 12.9381 12.9381 13.1549 13.1549 17.9262 17.9262 k = 0.4907-0.2833 0.4007 ( 1572 PWs) bands (ev): 3.3965 3.3965 3.5522 3.5522 3.8971 3.8971 5.4460 5.4460 5.9947 5.9947 6.5684 6.5684 6.7568 6.7568 7.9104 7.9104 8.3327 8.3327 12.9386 12.9386 13.1537 13.1537 17.9229 17.9229 k = 0.5000-0.2887 0.4082 ( 1572 PWs) bands (ev): 3.4268 3.4268 3.5516 3.5516 3.8702 3.8702 5.4440 5.4440 5.9965 5.9965 6.5665 6.5665 6.7582 6.7582 7.9058 7.9058 8.3280 8.3280 12.9387 12.9387 13.1533 13.1533 17.9218 17.9218 k = 0.5000-0.2887 0.4082 ( 1572 PWs) bands (ev): 3.4268 3.4268 3.5516 3.5516 3.8702 3.8702 5.4440 5.4440 5.9965 5.9965 6.5665 6.5665 6.7582 6.7582 7.9058 7.9058 8.3280 8.3280 12.9387 12.9387 13.1533 13.1533 17.9218 17.9218 k = 0.5000-0.2780 0.4158 ( 1572 PWs) bands (ev): 3.4282 3.4282 3.5517 3.5517 3.8697 3.8697 5.4443 5.4443 5.9966 5.9966 6.5627 6.5627 6.7562 6.7562 7.9084 7.9084 8.3284 8.3284 12.9422 12.9422 13.1576 13.1576 17.9139 17.9139 k = 0.5000-0.2673 0.4234 ( 1566 PWs) bands (ev): 3.4323 3.4323 3.5519 3.5519 3.8682 3.8682 5.4452 5.4452 5.9971 5.9971 6.5511 6.5511 6.7508 6.7508 7.9155 7.9155 8.3298 8.3298 12.9527 12.9527 13.1702 13.1702 17.8903 17.8903 k = 0.5000-0.2566 0.4309 ( 1566 PWs) bands (ev): 3.4392 3.4392 3.5523 3.5523 3.8657 3.8657 5.4465 5.4465 5.9978 5.9978 6.5311 6.5311 6.7438 6.7438 7.9254 7.9254 8.3332 8.3332 12.9701 12.9701 13.1913 13.1913 17.8515 17.8515 k = 0.5000-0.2459 0.4385 ( 1562 PWs) bands (ev): 3.4488 3.4488 3.5529 3.5529 3.8622 3.8622 5.4479 5.4479 5.9989 5.9989 6.5027 6.5027 6.7370 6.7370 7.9356 7.9356 8.3395 8.3395 12.9944 12.9944 13.2208 13.2208 17.7985 17.7985 k = 0.5000-0.2352 0.4460 ( 1564 PWs) bands (ev): 3.4611 3.4611 3.5536 3.5536 3.8579 3.8579 5.4489 5.4489 6.0002 6.0002 6.4664 6.4664 6.7317 6.7317 7.9432 7.9432 8.3504 8.3504 13.0253 13.0253 13.2588 13.2588 17.7323 17.7323 k = 0.5000-0.2245 0.4536 ( 1564 PWs) bands (ev): 3.4761 3.4761 3.5546 3.5546 3.8528 3.8528 5.4490 5.4490 6.0019 6.0019 6.4240 6.4240 6.7284 6.7284 7.9456 7.9456 8.3669 8.3669 13.0627 13.0627 13.3052 13.3052 17.6542 17.6542 k = 0.5000-0.2138 0.4612 ( 1564 PWs) bands (ev): 3.4937 3.4937 3.5557 3.5557 3.8471 3.8471 5.4472 5.4472 6.0038 6.0038 6.3776 6.3776 6.7270 6.7270 7.9412 7.9412 8.3894 8.3894 13.1065 13.1065 13.3600 13.3600 17.5654 17.5654 k = 0.5000-0.2031 0.4687 ( 1556 PWs) bands (ev): 3.5136 3.5136 3.5572 3.5572 3.8409 3.8409 5.4426 5.4426 6.0058 6.0058 6.3298 6.3298 6.7275 6.7275 7.9293 7.9293 8.4176 8.4176 13.1563 13.1563 13.4231 13.4231 17.4674 17.4674 k = 0.5000-0.1925 0.4763 ( 1552 PWs) bands (ev): 3.5357 3.5357 3.5592 3.5592 3.8343 3.8343 5.4341 5.4341 6.0077 6.0077 6.2830 6.2830 6.7296 6.7296 7.9104 7.9104 8.4502 8.4502 13.2120 13.2120 13.4945 13.4945 17.3612 17.3612 k = 0.5000-0.1818 0.4838 ( 1552 PWs) bands (ev): 3.5553 3.5553 3.5661 3.5661 3.8278 3.8278 5.4205 5.4205 6.0092 6.0092 6.2399 6.2399 6.7331 6.7331 7.8852 7.8852 8.4859 8.4859 13.2734 13.2734 13.5741 13.5741 17.2481 17.2481 k = 0.5000-0.1711 0.4914 ( 1548 PWs) bands (ev): 3.5604 3.5604 3.5895 3.5895 3.8215 3.8215 5.4006 5.4006 6.0095 6.0095 6.2028 6.2028 6.7381 6.7381 7.8546 7.8546 8.5233 8.5233 13.3402 13.3402 13.6618 13.6618 17.1292 17.1292 k = 0.5000-0.1604 0.4990 ( 1552 PWs) bands (ev): 3.5630 3.5630 3.6173 3.6173 3.8162 3.8162 5.3734 5.3734 6.0079 6.0079 6.1742 6.1742 6.7445 6.7445 7.8195 7.8195 8.5613 8.5613 13.4123 13.4123 13.7573 13.7573 17.0055 17.0055 k = 0.5000-0.1497 0.5065 ( 1546 PWs) bands (ev): 3.5654 3.5654 3.6457 3.6457 3.8128 3.8128 5.3384 5.3384 6.0036 6.0036 6.1556 6.1556 6.7523 6.7523 7.7808 7.7808 8.5989 8.5989 13.4893 13.4893 13.8606 13.8606 16.8779 16.8779 k = 0.5000-0.1390 0.5141 ( 1550 PWs) bands (ev): 3.5680 3.5680 3.6727 3.6727 3.8135 3.8135 5.2957 5.2957 5.9970 5.9970 6.1467 6.1467 6.7618 6.7618 7.7390 7.7390 8.6353 8.6353 13.5712 13.5712 13.9715 13.9715 16.7471 16.7471 k = 0.5000-0.1283 0.5217 ( 1550 PWs) bands (ev): 3.5707 3.5707 3.6948 3.6948 3.8215 3.8215 5.2459 5.2459 5.9893 5.9893 6.1460 6.1460 6.7729 6.7729 7.6949 7.6949 8.6701 8.6701 13.6576 13.6576 14.0897 14.0897 16.6139 16.6139 k = 0.5000-0.1176 0.5292 ( 1550 PWs) bands (ev): 3.5737 3.5737 3.7085 3.7085 3.8406 3.8406 5.1900 5.1900 5.9817 5.9817 6.1512 6.1512 6.7858 6.7858 7.6488 7.6488 8.7029 8.7029 13.7485 13.7485 14.2150 14.2150 16.4789 16.4789 k = 0.5000-0.1069 0.5368 ( 1550 PWs) bands (ev): 3.5769 3.5769 3.7134 3.7134 3.8708 3.8708 5.1291 5.1291 5.9751 5.9751 6.1601 6.1601 6.8007 6.8007 7.6013 7.6013 8.7332 8.7332 13.8435 13.8435 14.3471 14.3471 16.3427 16.3427 k = 0.5000-0.0962 0.5443 ( 1558 PWs) bands (ev): 3.5803 3.5803 3.7126 3.7126 3.9095 3.9095 5.0644 5.0644 5.9698 5.9698 6.1713 6.1713 6.8178 6.8178 7.5529 7.5529 8.7610 8.7610 13.9424 13.9424 14.4858 14.4858 16.2059 16.2059 k = 0.5000-0.0855 0.5519 ( 1552 PWs) bands (ev): 3.5838 3.5838 3.7087 3.7087 3.9539 3.9539 4.9970 4.9970 5.9657 5.9657 6.1836 6.1836 6.8372 6.8372 7.5038 7.5038 8.7861 8.7861 14.0451 14.0451 14.6307 14.6307 16.0689 16.0689 k = 0.5000-0.0748 0.5595 ( 1548 PWs) bands (ev): 3.5875 3.5875 3.7033 3.7033 4.0023 4.0023 4.9279 4.9279 5.9626 5.9626 6.1961 6.1961 6.8590 6.8590 7.4546 7.4546 8.8083 8.8083 14.1513 14.1513 14.7815 14.7815 15.9323 15.9323 k = 0.5000-0.0642 0.5670 ( 1552 PWs) bands (ev): 3.5912 3.5912 3.6973 3.6973 4.0538 4.0538 4.8580 4.8580 5.9603 5.9603 6.2082 6.2082 6.8832 6.8832 7.4058 7.4058 8.8276 8.8276 14.2608 14.2608 14.9376 14.9376 15.7967 15.7967 k = 0.5000-0.0535 0.5746 ( 1556 PWs) bands (ev): 3.5950 3.5950 3.6912 3.6912 4.1079 4.1079 4.7879 4.7879 5.9586 5.9586 6.2193 6.2193 6.9097 6.9097 7.3578 7.3578 8.8440 8.8440 14.3733 14.3733 15.0978 15.0978 15.6633 15.6633 k = 0.5000-0.0428 0.5821 ( 1552 PWs) bands (ev): 3.5986 3.5986 3.6854 3.6854 4.1638 4.1638 4.7185 4.7185 5.9574 5.9574 6.2290 6.2290 6.9381 6.9381 7.3113 7.3113 8.8574 8.8574 14.4886 14.4886 15.2573 15.2573 15.5371 15.5371 k = 0.5000-0.0321 0.5897 ( 1552 PWs) bands (ev): 3.6018 3.6018 3.6804 3.6804 4.2207 4.2207 4.6510 4.6510 5.9565 5.9565 6.2368 6.2368 6.9676 6.9676 7.2676 7.2676 8.8679 8.8679 14.6060 14.6060 15.3465 15.3465 15.4876 15.4876 k = 0.5000-0.0214 0.5973 ( 1556 PWs) bands (ev): 3.6045 3.6045 3.6764 3.6764 4.2768 4.2768 4.5871 4.5871 5.9559 5.9559 6.2426 6.2426 6.9963 6.9963 7.2285 7.2285 8.8753 8.8753 14.7243 14.7243 15.2480 15.2480 15.6321 15.6321 k = 0.5000-0.0107 0.6048 ( 1564 PWs) bands (ev): 3.6063 3.6063 3.6737 3.6737 4.3265 4.3265 4.5328 4.5328 5.9556 5.9556 6.2461 6.2461 7.0200 7.0200 7.1986 7.1986 8.8798 8.8798 14.8392 14.8392 15.1309 15.1309 15.8008 15.8008 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): 3.6069 3.6069 3.6728 3.6728 4.3504 4.3504 4.5072 4.5072 5.9555 5.9555 6.2473 6.2473 7.0299 7.0299 7.1865 7.1865 8.8813 8.8813 14.9120 14.9120 15.0569 15.0569 15.9169 15.9169 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): 3.6069 3.6069 3.6728 3.6728 4.3504 4.3504 4.5072 4.5072 5.9555 5.9555 6.2473 6.2473 7.0299 7.0299 7.1865 7.1865 8.8813 8.8813 14.9120 14.9120 15.0569 15.0569 15.9169 15.9169 k = 0.4934 0.0114 0.6124 ( 1562 PWs) bands (ev): 3.6034 3.6034 3.6710 3.6710 4.3420 4.3420 4.5217 4.5217 5.9541 5.9541 6.2467 6.2467 7.0235 7.0235 7.1961 7.1961 8.8825 8.8825 14.8626 14.8626 15.1001 15.1001 15.8550 15.8550 k = 0.4868 0.0228 0.6124 ( 1554 PWs) bands (ev): 3.5917 3.5917 3.6688 3.6688 4.3220 4.3220 4.5577 4.5577 5.9499 5.9499 6.2449 6.2449 7.0071 7.0071 7.2217 7.2217 8.8861 8.8861 14.7639 14.7639 15.1806 15.1806 15.7606 15.7606 k = 0.4803 0.0342 0.6124 ( 1554 PWs) bands (ev): 3.5713 3.5713 3.6692 3.6692 4.2983 4.2983 4.6046 4.6046 5.9433 5.9433 6.2423 6.2423 6.9857 6.9857 7.2577 7.2577 8.8921 8.8921 14.6467 14.6467 15.2688 15.2688 15.6749 15.6749 k = 0.4737 0.0456 0.6124 ( 1554 PWs) bands (ev): 3.5445 3.5445 3.6721 3.6721 4.2747 4.2747 4.6562 4.6562 5.9348 5.9348 6.2388 6.2388 6.9626 6.9626 7.2999 7.2999 8.9004 8.9004 14.5184 14.5184 15.3573 15.3573 15.6047 15.6047 k = 0.4671 0.0570 0.6124 ( 1558 PWs) bands (ev): 3.5140 3.5140 3.6766 3.6766 4.2525 4.2525 4.7091 4.7091 5.9251 5.9251 6.2344 6.2344 6.9395 6.9395 7.3461 7.3461 8.9110 8.9110 14.3833 14.3833 15.4317 15.4317 15.5622 15.5622 k = 0.4605 0.0684 0.6124 ( 1556 PWs) bands (ev): 3.4818 3.4818 3.6819 3.6819 4.2322 4.2322 4.7614 4.7614 5.9149 5.9149 6.2289 6.2289 6.9173 6.9173 7.3946 7.3946 8.9238 8.9238 14.2448 14.2448 15.4411 15.4411 15.5960 15.5960 k = 0.4539 0.0798 0.6124 ( 1551 PWs) bands (ev): 3.4492 3.4492 3.6878 3.6878 4.2138 4.2138 4.8119 4.8119 5.9048 5.9048 6.2221 6.2221 6.8963 6.8963 7.4441 7.4441 8.9388 8.9388 14.1057 14.1057 15.4078 15.4078 15.6818 15.6818 k = 0.4474 0.0912 0.6124 ( 1549 PWs) bands (ev): 3.4172 3.4172 3.6938 3.6938 4.1972 4.1972 4.8596 4.8596 5.8956 5.8956 6.2139 6.2139 6.8768 6.8768 7.4936 7.4936 8.9557 8.9557 13.9685 13.9685 15.3718 15.3718 15.7778 15.7778 k = 0.4408 0.1026 0.6124 ( 1549 PWs) bands (ev): 3.3866 3.3866 3.6999 3.6999 4.1824 4.1824 4.9039 4.9039 5.8880 5.8880 6.2041 6.2041 6.8590 6.8590 7.5421 7.5421 8.9744 8.9744 13.8354 13.8354 15.3390 15.3390 15.8762 15.8762 k = 0.4342 0.1140 0.6124 ( 1546 PWs) bands (ev): 3.3579 3.3579 3.7058 3.7058 4.1692 4.1692 4.9442 4.9442 5.8824 5.8824 6.1928 6.1928 6.8430 6.8430 7.5885 7.5885 8.9946 8.9946 13.7081 13.7081 15.3102 15.3102 15.9749 15.9749 k = 0.4276 0.1253 0.6124 ( 1546 PWs) bands (ev): 3.3315 3.3315 3.7114 3.7114 4.1577 4.1577 4.9803 4.9803 5.8792 5.8792 6.1799 6.1799 6.8288 6.8288 7.6322 7.6322 9.0157 9.0157 13.5885 13.5885 15.2852 15.2852 16.0725 16.0725 k = 0.4211 0.1367 0.6124 ( 1549 PWs) bands (ev): 3.3076 3.3076 3.7165 3.7165 4.1477 4.1477 5.0118 5.0118 5.8788 5.8788 6.1657 6.1657 6.8166 6.8166 7.6722 7.6722 9.0373 9.0373 13.4782 13.4782 15.2638 15.2638 16.1675 16.1675 k = 0.4145 0.1481 0.6124 ( 1549 PWs) bands (ev): 3.2865 3.2865 3.7212 3.7212 4.1392 4.1392 5.0388 5.0388 5.8809 5.8809 6.1505 6.1505 6.8062 6.8062 7.7080 7.7080 9.0586 9.0586 13.3787 13.3787 15.2456 15.2456 16.2584 16.2584 k = 0.4079 0.1595 0.6124 ( 1546 PWs) bands (ev): 3.2685 3.2685 3.7254 3.7254 4.1321 4.1321 5.0611 5.0611 5.8856 5.8856 6.1348 6.1348 6.7975 6.7975 7.7390 7.7390 9.0788 9.0788 13.2915 13.2915 15.2305 15.2305 16.3432 16.3432 k = 0.4013 0.1709 0.6124 ( 1546 PWs) bands (ev): 3.2535 3.2535 3.7288 3.7288 4.1263 4.1263 5.0790 5.0790 5.8920 5.8920 6.1191 6.1191 6.7906 6.7906 7.7649 7.7649 9.0971 9.0971 13.2179 13.2179 15.2184 15.2184 16.4193 16.4193 k = 0.3947 0.1823 0.6124 ( 1555 PWs) bands (ev): 3.2418 3.2418 3.7316 3.7316 4.1219 4.1219 5.0926 5.0926 5.8995 5.8995 6.1046 6.1046 6.7853 6.7853 7.7853 7.7853 9.1125 9.1125 13.1592 13.1592 15.2090 15.2090 16.4838 16.4838 k = 0.3882 0.1937 0.6124 ( 1553 PWs) bands (ev): 3.2334 3.2334 3.7336 3.7336 4.1187 4.1187 5.1022 5.1022 5.9067 5.9067 6.0924 6.0924 6.7816 6.7816 7.8000 7.8000 9.1242 9.1242 13.1164 13.1164 15.2024 15.2024 16.5333 16.5333 k = 0.3816 0.2051 0.6124 ( 1553 PWs) bands (ev): 3.2283 3.2283 3.7348 3.7348 4.1169 4.1169 5.1078 5.1078 5.9120 5.9120 6.0841 6.0841 6.7794 6.7794 7.8088 7.8088 9.1315 9.1315 13.0905 13.0905 15.1985 15.1985 16.5646 16.5646 k = 0.3750 0.2165 0.6124 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.3750 0.2165 0.6124 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.3684 0.2127 0.6016 ( 1556 PWs) bands (ev): 3.1760 3.1760 3.7322 3.7322 4.1738 4.1738 5.0766 5.0766 5.8878 5.8878 6.0761 6.0761 6.8269 6.8269 7.7855 7.7855 9.2203 9.2203 13.0904 13.0904 15.3732 15.3732 16.4985 16.4985 k = 0.3618 0.2089 0.5909 ( 1552 PWs) bands (ev): 3.1197 3.1197 3.7296 3.7296 4.2313 4.2313 5.0493 5.0493 5.8630 5.8630 6.0699 6.0699 6.8804 6.8804 7.7589 7.7589 9.3088 9.3088 13.1001 13.1001 15.5490 15.5490 16.4240 16.4240 k = 0.3553 0.2051 0.5801 ( 1552 PWs) bands (ev): 3.0578 3.0578 3.7276 3.7276 4.2875 4.2875 5.0293 5.0293 5.8392 5.8392 6.0632 6.0632 6.9384 6.9384 7.7326 7.7326 9.3994 9.3994 13.1107 13.1107 15.7231 15.7231 16.3521 16.3521 k = 0.3487 0.2013 0.5694 ( 1552 PWs) bands (ev): 2.9904 2.9904 3.7263 3.7263 4.3406 4.3406 5.0185 5.0185 5.8164 5.8164 6.0566 6.0566 6.9999 6.9999 7.7072 7.7072 9.4918 9.4918 13.1226 13.1226 15.8938 15.8938 16.2830 16.2830 k = 0.3421 0.1975 0.5587 ( 1550 PWs) bands (ev): 2.9179 2.9179 3.7259 3.7259 4.3888 4.3888 5.0183 5.0183 5.7943 5.7943 6.0506 6.0506 7.0638 7.0638 7.6834 7.6834 9.5861 9.5861 13.1357 13.1357 16.0581 16.0581 16.2176 16.2176 k = 0.3355 0.1937 0.5479 ( 1550 PWs) bands (ev): 2.8404 2.8404 3.7263 3.7263 4.4305 4.4305 5.0302 5.0302 5.7727 5.7727 6.0458 6.0458 7.1286 7.1286 7.6627 7.6627 9.6821 9.6821 13.1501 13.1501 16.1445 16.1445 16.2253 16.2253 k = 0.3289 0.1899 0.5372 ( 1550 PWs) bands (ev): 2.7587 2.7587 3.7277 3.7277 4.4642 4.4642 5.0546 5.0546 5.7516 5.7516 6.0428 6.0428 7.1920 7.1920 7.6473 7.6473 9.7797 9.7797 13.1660 13.1660 16.0870 16.0870 16.3691 16.3691 k = 0.3224 0.1861 0.5264 ( 1548 PWs) bands (ev): 2.6730 2.6730 3.7300 3.7300 4.4900 4.4900 5.0910 5.0910 5.7308 5.7308 6.0422 6.0422 7.2503 7.2503 7.6409 7.6409 9.8789 9.8789 13.1834 13.1834 16.0283 16.0283 16.5032 16.5032 k = 0.3158 0.1823 0.5157 ( 1546 PWs) bands (ev): 2.5840 2.5840 3.7334 3.7334 4.5086 4.5086 5.1375 5.1375 5.7104 5.7104 6.0447 6.0447 7.2982 7.2982 7.6492 7.6492 9.9797 9.9797 13.2025 13.2025 15.9719 15.9719 16.6209 16.6209 k = 0.3092 0.1785 0.5049 ( 1546 PWs) bands (ev): 2.4922 2.4922 3.7378 3.7378 4.5214 4.5214 5.1912 5.1912 5.6903 5.6903 6.0508 6.0508 7.3303 7.3303 7.6776 7.6776 10.0818 10.0818 13.2232 13.2232 15.9179 15.9179 16.7191 16.7191 k = 0.3026 0.1747 0.4942 ( 1546 PWs) bands (ev): 2.3980 2.3980 3.7432 3.7432 4.5298 4.5298 5.2491 5.2491 5.6707 5.6707 6.0613 6.0613 7.3457 7.3457 7.7276 7.7276 10.1854 10.1854 13.2459 13.2459 15.8664 15.8664 16.7952 16.7952 k = 0.2961 0.1709 0.4835 ( 1542 PWs) bands (ev): 2.3021 2.3021 3.7497 3.7497 4.5353 4.5353 5.3080 5.3080 5.6518 5.6518 6.0770 6.0770 7.3490 7.3490 7.7951 7.7951 10.2902 10.2902 13.2704 13.2704 15.8174 15.8174 16.7323 16.7323 k = 0.2895 0.1671 0.4727 ( 1542 PWs) bands (ev): 2.2047 2.2047 3.7572 3.7572 4.5386 4.5386 5.3647 5.3647 5.6342 5.6342 6.0985 6.0985 7.3464 7.3464 7.8748 7.8748 10.3963 10.3963 13.2970 13.2970 15.7708 15.7708 16.6016 16.6016 k = 0.2829 0.1633 0.4620 ( 1546 PWs) bands (ev): 2.1063 2.1063 3.7658 3.7658 4.5406 4.5406 5.4157 5.4157 5.6191 5.6191 6.1260 6.1260 7.3426 7.3426 7.9629 7.9629 10.5037 10.5037 13.3256 13.3256 15.7265 15.7265 16.4717 16.4717 k = 0.2763 0.1595 0.4512 ( 1546 PWs) bands (ev): 2.0074 2.0074 3.7754 3.7754 4.5416 4.5416 5.4565 5.4565 5.6093 5.6093 6.1594 6.1594 7.3414 7.3414 8.0570 8.0570 10.6122 10.6122 13.3565 13.3565 15.6845 15.6845 16.3429 16.3429 k = 0.2697 0.1557 0.4405 ( 1550 PWs) bands (ev): 1.9082 1.9082 3.7861 3.7861 4.5418 4.5418 5.4812 5.4812 5.6096 5.6096 6.1974 6.1974 7.3457 7.3457 8.1558 8.1558 10.7217 10.7217 13.3897 13.3897 15.6448 15.6448 16.2152 16.2152 k = 0.2632 0.1519 0.4297 ( 1550 PWs) bands (ev): 1.8091 1.8091 3.7977 3.7977 4.5414 4.5414 5.4869 5.4869 5.6229 5.6229 6.2381 6.2381 7.3584 7.3584 8.2584 8.2584 10.8323 10.8323 13.4252 13.4252 15.6071 15.6071 16.0889 16.0889 k = 0.2566 0.1481 0.4190 ( 1550 PWs) bands (ev): 1.7104 1.7104 3.8103 3.8103 4.5406 4.5406 5.4791 5.4791 5.6439 5.6439 6.2788 6.2788 7.3819 7.3819 8.3644 8.3644 10.9438 10.9438 13.4631 13.4631 15.5715 15.5715 15.9640 15.9640 k = 0.2500 0.1443 0.4082 ( 1554 PWs) bands (ev): 1.6122 1.6122 3.8238 3.8238 4.5392 4.5392 5.4646 5.4646 5.6668 5.6668 6.3165 6.3165 7.4185 7.4185 8.4734 8.4734 11.0562 11.0562 13.5036 13.5036 15.5375 15.5375 15.8407 15.8407 k = 0.2434 0.1405 0.3975 ( 1550 PWs) bands (ev): 1.5149 1.5149 3.8382 3.8382 4.5374 4.5374 5.4470 5.4470 5.6888 5.6888 6.3485 6.3485 7.4700 7.4700 8.5851 8.5851 11.1694 11.1694 13.5466 13.5466 15.5047 15.5047 15.7195 15.7195 k = 0.2368 0.1367 0.3868 ( 1542 PWs) bands (ev): 1.4187 1.4187 3.8535 3.8535 4.5351 4.5351 5.4279 5.4279 5.7093 5.7093 6.3733 6.3733 7.5373 7.5373 8.6995 8.6995 11.2832 11.2832 13.5923 13.5923 15.4712 15.4712 15.6024 15.6024 k = 0.2303 0.1329 0.3760 ( 1546 PWs) bands (ev): 1.3236 1.3236 3.8696 3.8696 4.5323 4.5323 5.4079 5.4079 5.7284 5.7284 6.3902 6.3902 7.6200 7.6200 8.8165 8.8165 11.3976 11.3976 13.6406 13.6406 15.4261 15.4261 15.5001 15.5001 k = 0.2237 0.1291 0.3653 ( 1542 PWs) bands (ev): 1.2300 1.2300 3.8864 3.8864 4.5290 4.5290 5.3875 5.3875 5.7464 5.7464 6.3995 6.3995 7.7173 7.7173 8.9358 8.9358 11.5124 11.5124 13.6917 13.6917 15.3380 15.3380 15.4441 15.4441 k = 0.2171 0.1253 0.3545 ( 1542 PWs) bands (ev): 1.1380 1.1380 3.9038 3.9038 4.5252 4.5252 5.3669 5.3669 5.7635 5.7635 6.4022 6.4022 7.8276 7.8276 9.0575 9.0575 11.6276 11.6276 13.7454 13.7454 15.2276 15.2276 15.4137 15.4137 k = 0.2105 0.1215 0.3438 ( 1542 PWs) bands (ev): 1.0476 1.0476 3.9219 3.9219 4.5209 4.5209 5.3462 5.3462 5.7801 5.7801 6.3995 6.3995 7.9493 7.9493 9.1815 9.1815 11.7429 11.7429 13.8019 13.8019 15.1143 15.1143 15.3894 15.3894 k = 0.2039 0.1177 0.3330 ( 1538 PWs) bands (ev): 0.9591 0.9591 3.9405 3.9405 4.5160 4.5160 5.3256 5.3256 5.7964 5.7964 6.3926 6.3926 8.0809 8.0809 9.3077 9.3077 11.8582 11.8582 13.8612 13.8612 15.0014 15.0014 15.3679 15.3679 k = 0.1974 0.1140 0.3223 ( 1538 PWs) bands (ev): 0.8726 0.8726 3.9596 3.9596 4.5106 4.5106 5.3051 5.3051 5.8123 5.8123 6.3826 6.3826 8.2208 8.2208 9.4362 9.4362 11.9732 11.9732 13.9232 13.9232 14.8899 14.8899 15.3484 15.3484 k = 0.1908 0.1102 0.3116 ( 1542 PWs) bands (ev): 0.7881 0.7881 3.9791 3.9791 4.5047 4.5047 5.2848 5.2848 5.8282 5.8282 6.3705 6.3705 8.3680 8.3680 9.5669 9.5669 12.0877 12.0877 13.9880 13.9880 14.7800 14.7800 15.3306 15.3306 k = 0.1842 0.1064 0.3008 ( 1542 PWs) bands (ev): 0.7057 0.7057 3.9988 3.9988 4.4983 4.4983 5.2648 5.2648 5.8440 5.8440 6.3570 6.3570 8.5214 8.5214 9.6998 9.6998 12.2014 12.2014 14.0554 14.0554 14.6721 14.6721 15.3143 15.3143 k = 0.1776 0.1026 0.2901 ( 1542 PWs) bands (ev): 0.6256 0.6256 4.0187 4.0187 4.4914 4.4914 5.2452 5.2452 5.8598 5.8598 6.3427 6.3427 8.6801 8.6801 9.8349 9.8349 12.3139 12.3139 14.1254 14.1254 14.5663 14.5663 15.2993 15.2993 k = 0.1711 0.0988 0.2793 ( 1538 PWs) bands (ev): 0.5478 0.5478 4.0387 4.0387 4.4842 4.4842 5.2260 5.2260 5.8757 5.8757 6.3281 6.3281 8.8436 8.8436 9.9722 9.9722 12.4248 12.4248 14.1979 14.1979 14.4630 14.4630 15.2855 15.2855 k = 0.1645 0.0950 0.2686 ( 1534 PWs) bands (ev): 0.4724 0.4724 4.0587 4.0587 4.4765 4.4765 5.2073 5.2073 5.8915 5.8915 6.3135 6.3135 9.0111 9.0111 10.1117 10.1117 12.5337 12.5337 14.2719 14.2719 14.3632 14.3632 15.2730 15.2730 k = 0.1579 0.0912 0.2578 ( 1538 PWs) bands (ev): 0.3995 0.3995 4.0786 4.0786 4.4685 4.4685 5.1891 5.1891 5.9073 5.9073 6.2992 6.2992 9.1821 9.1821 10.2533 10.2533 12.6399 12.6399 14.2619 14.2619 14.3527 14.3527 15.2615 15.2615 k = 0.1513 0.0874 0.2471 ( 1538 PWs) bands (ev): 0.3292 0.3292 4.0982 4.0982 4.4602 4.4602 5.1716 5.1716 5.9231 5.9231 6.2854 6.2854 9.3561 9.3561 10.3972 10.3972 12.7427 12.7427 14.1681 14.1681 14.4312 14.4312 15.2510 15.2510 k = 0.1447 0.0836 0.2364 ( 1534 PWs) bands (ev): 0.2614 0.2614 4.1174 4.1174 4.4516 4.4516 5.1548 5.1548 5.9388 5.9388 6.2722 6.2722 9.5327 9.5327 10.5433 10.5433 12.8411 12.8411 14.0772 14.0772 14.5126 14.5126 15.2416 15.2416 k = 0.1382 0.0798 0.2256 ( 1534 PWs) bands (ev): 0.1963 0.1963 4.1362 4.1362 4.4429 4.4429 5.1388 5.1388 5.9545 5.9545 6.2598 6.2598 9.7113 9.7113 10.6916 10.6916 12.9341 12.9341 13.9904 13.9904 14.5957 14.5957 15.2333 15.2333 k = 0.1316 0.0760 0.2149 ( 1540 PWs) bands (ev): 0.1339 0.1339 4.1544 4.1544 4.4341 4.4341 5.1238 5.1238 5.9700 5.9700 6.2483 6.2483 9.8915 9.8915 10.8421 10.8421 13.0203 13.0203 13.9086 13.9086 14.6800 14.6800 15.2264 15.2264 k = 0.1250 0.0722 0.2041 ( 1540 PWs) bands (ev): 0.0743 0.0743 4.1719 4.1719 4.4252 4.4252 5.1096 5.1096 5.9853 5.9853 6.2376 6.2376 10.0729 10.0729 10.9948 10.9948 13.0977 13.0977 13.8332 13.8332 14.7649 14.7649 15.2214 15.2214 k = 0.1184 0.0684 0.1934 ( 1540 PWs) bands (ev): 0.0175 0.0175 4.1885 4.1885 4.4163 4.4163 5.0966 5.0966 6.0004 6.0004 6.2277 6.2277 10.2548 10.2548 11.1498 11.1498 13.1638 13.1638 13.7662 13.7662 14.8491 14.8491 15.2192 15.2192 k = 0.1118 0.0646 0.1826 ( 1538 PWs) bands (ev): -0.0365 -0.0365 4.2043 4.2043 4.4075 4.4075 5.0846 5.0846 6.0151 6.0151 6.2187 6.2187 10.4367 10.4367 11.3068 11.3068 13.2152 13.2152 13.7105 13.7105 14.9308 14.9308 15.2217 15.2217 k = 0.1053 0.0608 0.1719 ( 1530 PWs) bands (ev): -0.0875 -0.0875 4.2191 4.2191 4.3988 4.3988 5.0737 5.0737 6.0295 6.0295 6.2105 6.2105 10.6182 10.6182 11.4658 11.4658 13.2476 13.2476 13.6701 13.6701 15.0057 15.0057 15.2326 15.2326 k = 0.0987 0.0570 0.1612 ( 1528 PWs) bands (ev): -0.1357 -0.1357 4.2328 4.2328 4.3903 4.3903 5.0640 5.0640 6.0435 6.0435 6.2032 6.2032 10.7983 10.7983 11.6266 11.6266 13.2579 13.2579 13.6483 13.6483 15.0663 15.0663 15.2590 15.2590 k = 0.0921 0.0532 0.1504 ( 1520 PWs) bands (ev): -0.1808 -0.1808 4.2455 4.2455 4.3820 4.3820 5.0555 5.0555 6.0570 6.0570 6.1966 6.1966 10.9766 10.9766 11.7886 11.7886 13.2477 13.2477 13.6441 13.6441 15.1054 15.1054 15.3068 15.3068 k = 0.0855 0.0494 0.1397 ( 1520 PWs) bands (ev): -0.2230 -0.2230 4.2570 4.2570 4.3740 4.3740 5.0481 5.0481 6.0700 6.0700 6.1907 6.1907 11.1521 11.1521 11.9513 11.9513 13.2238 13.2238 13.6518 13.6518 15.1259 15.1259 15.3715 15.3715 k = 0.0789 0.0456 0.1289 ( 1520 PWs) bands (ev): -0.2622 -0.2622 4.2673 4.2673 4.3663 4.3663 5.0418 5.0418 6.0823 6.0823 6.1855 6.1855 11.3240 11.3240 12.1133 12.1133 13.1943 13.1943 13.6655 13.6655 15.1362 15.1362 15.4420 15.4420 k = 0.0724 0.0418 0.1182 ( 1518 PWs) bands (ev): -0.2984 -0.2984 4.2765 4.2765 4.3591 4.3591 5.0366 5.0366 6.0940 6.0940 6.1810 6.1810 11.4912 11.4912 12.2723 12.2723 13.1665 13.1665 13.6815 13.6815 15.1413 15.1413 15.5101 15.5101 k = 0.0658 0.0380 0.1074 ( 1518 PWs) bands (ev): -0.3314 -0.3314 4.2846 4.2846 4.3523 4.3523 5.0324 5.0324 6.1049 6.1049 6.1770 6.1770 11.6525 11.6525 12.4241 12.4241 13.1471 13.1471 13.6984 13.6984 15.1433 15.1433 15.5694 15.5694 k = 0.0592 0.0342 0.0967 ( 1510 PWs) bands (ev): -0.3614 -0.3614 4.2916 4.2916 4.3460 4.3460 5.0290 5.0290 6.1150 6.1150 6.1735 6.1735 11.8067 11.8067 12.5603 12.5603 13.1457 13.1457 13.7160 13.7160 15.1433 15.1433 15.6127 15.6127 k = 0.0526 0.0304 0.0859 ( 1510 PWs) bands (ev): -0.3883 -0.3883 4.2977 4.2977 4.3403 4.3403 5.0265 5.0265 6.1242 6.1242 6.1706 6.1706 11.9520 11.9520 12.6677 12.6677 13.1758 13.1758 13.7352 13.7352 15.1413 15.1413 15.6208 15.6208 k = 0.0461 0.0266 0.0752 ( 1502 PWs) bands (ev): -0.4120 -0.4120 4.3027 4.3027 4.3351 4.3351 5.0246 5.0246 6.1325 6.1325 6.1681 6.1681 12.0866 12.0866 12.7342 12.7342 13.2488 13.2488 13.7572 13.7572 15.1373 15.1373 15.5731 15.5731 k = 0.0395 0.0228 0.0645 ( 1498 PWs) bands (ev): -0.4326 -0.4326 4.3069 4.3069 4.3305 4.3305 5.0232 5.0232 6.1398 6.1398 6.1660 6.1660 12.2083 12.2083 12.7639 12.7639 13.3591 13.3591 13.7829 13.7829 15.1306 15.1306 15.4863 15.4863 k = 0.0329 0.0190 0.0537 ( 1486 PWs) bands (ev): -0.4501 -0.4501 4.3104 4.3104 4.3266 4.3266 5.0223 5.0223 6.1461 6.1461 6.1643 6.1643 12.3150 12.3150 12.7724 12.7724 13.4889 13.4889 13.8129 13.8129 15.1205 15.1205 15.3838 15.3838 k = 0.0263 0.0152 0.0430 ( 1482 PWs) bands (ev): -0.4644 -0.4644 4.3130 4.3130 4.3234 4.3234 5.0217 5.0217 6.1512 6.1512 6.1629 6.1629 12.4042 12.4042 12.7720 12.7720 13.6223 13.6223 13.8466 13.8466 15.1058 15.1058 15.2792 15.2792 k = 0.0197 0.0114 0.0322 ( 1471 PWs) bands (ev): -0.4755 -0.4755 4.3151 4.3151 4.3208 4.3208 5.0214 5.0214 6.1553 6.1553 6.1619 6.1619 12.4740 12.4740 12.7692 12.7692 13.7469 13.7469 13.8820 13.8820 15.0857 15.0857 15.1827 15.1827 k = 0.0132 0.0076 0.0215 ( 1471 PWs) bands (ev): -0.4835 -0.4835 4.3165 4.3165 4.3190 4.3190 5.0212 5.0212 6.1582 6.1582 6.1612 6.1612 12.5233 12.5233 12.7669 12.7669 13.8510 13.8510 13.9146 13.9146 15.0619 15.0619 15.1034 15.1034 k = 0.0066 0.0038 0.0107 ( 1471 PWs) bands (ev): -0.4883 -0.4883 4.3173 4.3173 4.3179 4.3179 5.0211 5.0211 6.1600 6.1600 6.1607 6.1607 12.5523 12.5523 12.7660 12.7660 13.9217 13.9217 13.9383 13.9383 15.0408 15.0408 15.0507 15.0507 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -0.4899 -0.4899 4.3175 4.3175 4.3175 4.3175 5.0211 5.0211 6.1606 6.1606 6.1606 6.1606 12.5617 12.5617 12.7658 12.7658 13.9471 13.9471 13.9471 13.9471 15.0321 15.0321 15.0321 15.0321 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -0.4899 -0.4899 4.3175 4.3175 4.3175 4.3175 5.0211 5.0211 6.1606 6.1606 6.1606 6.1606 12.5617 12.5617 12.7658 12.7658 13.9471 13.9471 13.9471 13.9471 15.0321 15.0321 15.0321 15.0321 k = 0.0106 0.0061 0.0043 ( 1471 PWs) bands (ev): -0.4883 -0.4883 4.3173 4.3173 4.3179 4.3179 5.0211 5.0211 6.1601 6.1601 6.1607 6.1607 12.5524 12.5524 12.7660 12.7660 13.9213 13.9213 13.9394 13.9394 15.0406 15.0406 15.0504 15.0504 k = 0.0213 0.0123 0.0087 ( 1471 PWs) bands (ev): -0.4836 -0.4836 4.3166 4.3166 4.3188 4.3188 5.0212 5.0212 6.1585 6.1585 6.1609 6.1609 12.5236 12.5236 12.7672 12.7672 13.8516 13.8516 13.9171 13.9171 15.0654 15.0654 15.0973 15.0973 k = 0.0319 0.0184 0.0130 ( 1471 PWs) bands (ev): -0.4758 -0.4758 4.3155 4.3155 4.3204 4.3204 5.0214 5.0214 6.1559 6.1559 6.1613 6.1613 12.4734 12.4734 12.7705 12.7705 13.7538 13.7538 13.8819 13.8819 15.1046 15.1046 15.1578 15.1578 k = 0.0426 0.0246 0.0174 ( 1474 PWs) bands (ev): -0.4649 -0.4649 4.3137 4.3137 4.3226 4.3226 5.0217 5.0217 6.1524 6.1524 6.1619 6.1619 12.4002 12.4002 12.7766 12.7766 13.6432 13.6432 13.8359 13.8359 15.1561 15.1561 15.2207 15.2207 k = 0.0532 0.0307 0.0217 ( 1489 PWs) bands (ev): -0.4509 -0.4509 4.3114 4.3114 4.3254 4.3254 5.0223 5.0223 6.1478 6.1478 6.1628 6.1628 12.3036 12.3036 12.7849 12.7849 13.5308 13.5308 13.7812 13.7812 15.2175 15.2175 15.2825 15.2825 k = 0.0638 0.0369 0.0261 ( 1495 PWs) bands (ev): -0.4338 -0.4338 4.3085 4.3085 4.3288 4.3288 5.0232 5.0232 6.1424 6.1424 6.1638 6.1638 12.1845 12.1845 12.7941 12.7941 13.4242 13.4242 13.7199 13.7199 15.2865 15.2865 15.3440 15.3440 k = 0.0745 0.0430 0.0304 ( 1501 PWs) bands (ev): -0.4136 -0.4136 4.3048 4.3048 4.3328 4.3328 5.0245 5.0245 6.1360 6.1360 6.1652 6.1652 12.0447 12.0447 12.8019 12.8019 13.3282 13.3282 13.6533 13.6533 15.3612 15.3612 15.4067 15.4067 k = 0.0851 0.0491 0.0347 ( 1513 PWs) bands (ev): -0.3903 -0.3903 4.3004 4.3004 4.3372 4.3372 5.0264 5.0264 6.1288 6.1288 6.1669 6.1669 11.8871 11.8871 12.8043 12.8043 13.2471 13.2471 13.5826 13.5826 15.4392 15.4392 15.4719 15.4719 k = 0.0957 0.0553 0.0391 ( 1516 PWs) bands (ev): -0.3640 -0.3640 4.2950 4.2950 4.3421 4.3421 5.0289 5.0289 6.1208 6.1208 6.1689 6.1689 11.7150 11.7150 12.7954 12.7954 13.1859 13.1859 13.5087 13.5087 15.5172 15.5172 15.5395 15.5395 k = 0.1064 0.0614 0.0434 ( 1516 PWs) bands (ev): -0.3347 -0.3347 4.2887 4.2887 4.3475 4.3475 5.0322 5.0322 6.1121 6.1121 6.1714 6.1714 11.5315 11.5315 12.7689 12.7689 13.1494 13.1494 13.4322 13.4322 15.5885 15.5885 15.6079 15.6079 k = 0.1170 0.0676 0.0478 ( 1522 PWs) bands (ev): -0.3023 -0.3023 4.2813 4.2813 4.3532 4.3532 5.0363 5.0363 6.1027 6.1027 6.1743 6.1743 11.3395 11.3395 12.7231 12.7231 13.1377 13.1377 13.3535 13.3535 15.6372 15.6372 15.6637 15.6637 k = 0.1277 0.0737 0.0521 ( 1528 PWs) bands (ev): -0.2670 -0.2670 4.2728 4.2728 4.3593 4.3593 5.0414 5.0414 6.0927 6.0927 6.1778 6.1778 11.1413 11.1413 12.6619 12.6619 13.1455 13.1455 13.2729 13.2729 15.6441 15.6441 15.6596 15.6596 k = 0.1383 0.0798 0.0565 ( 1528 PWs) bands (ev): -0.2287 -0.2287 4.2632 4.2632 4.3656 4.3656 5.0476 5.0476 6.0823 6.0823 6.1818 6.1818 10.9389 10.9389 12.5907 12.5907 13.1663 13.1663 13.1909 13.1909 15.6163 15.6163 15.6246 15.6246 k = 0.1489 0.0860 0.0608 ( 1528 PWs) bands (ev): -0.1875 -0.1875 4.2524 4.2524 4.3722 4.3722 5.0548 5.0548 6.0714 6.0714 6.1865 6.1865 10.7337 10.7337 12.5135 12.5135 13.1076 13.1076 13.1951 13.1951 15.5726 15.5726 15.5839 15.5839 k = 0.1596 0.0921 0.0651 ( 1528 PWs) bands (ev): -0.1435 -0.1435 4.2405 4.2405 4.3790 4.3790 5.0632 5.0632 6.0601 6.0601 6.1919 6.1919 10.5269 10.5269 12.4325 12.4325 13.0231 13.0231 13.2289 13.2289 15.5228 15.5228 15.5411 15.5411 k = 0.1702 0.0983 0.0695 ( 1528 PWs) bands (ev): -0.0966 -0.0966 4.2274 4.2274 4.3859 4.3859 5.0726 5.0726 6.0486 6.0486 6.1980 6.1980 10.3196 10.3196 12.3490 12.3490 12.9378 12.9378 13.2657 13.2657 15.4710 15.4710 15.4972 15.4972 k = 0.1809 0.1044 0.0738 ( 1528 PWs) bands (ev): -0.0469 -0.0469 4.2131 4.2131 4.3928 4.3928 5.0831 5.0831 6.0369 6.0369 6.2050 6.2050 10.1125 10.1125 12.2639 12.2639 12.8517 12.8517 13.3041 13.3041 15.4190 15.4190 15.4531 15.4531 k = 0.1915 0.1106 0.0782 ( 1528 PWs) bands (ev): 0.0055 0.0055 4.1977 4.1977 4.3997 4.3997 5.0946 5.0946 6.0251 6.0251 6.2127 6.2127 9.9063 9.9063 12.1776 12.1776 12.7651 12.7651 13.3432 13.3432 15.3677 15.3677 15.4093 15.4093 k = 0.2021 0.1167 0.0825 ( 1528 PWs) bands (ev): 0.0606 0.0606 4.1813 4.1813 4.4066 4.4066 5.1071 5.1071 6.0132 6.0132 6.2214 6.2214 9.7016 9.7016 12.0906 12.0906 12.6781 12.6781 13.3821 13.3821 15.3176 15.3176 15.3665 15.3665 k = 0.2128 0.1228 0.0869 ( 1534 PWs) bands (ev): 0.1183 0.1183 4.1639 4.1639 4.4134 4.4134 5.1203 5.1203 6.0014 6.0014 6.2309 6.2309 9.4988 9.4988 12.0031 12.0031 12.5909 12.5909 13.4201 13.4201 15.2692 15.2692 15.3253 15.3253 k = 0.2234 0.1290 0.0912 ( 1534 PWs) bands (ev): 0.1785 0.1785 4.1456 4.1456 4.4200 4.4200 5.1343 5.1343 5.9897 5.9897 6.2414 6.2414 9.2985 9.2985 11.9154 11.9154 12.5038 12.5038 13.4564 13.4564 15.2227 15.2227 15.2864 15.2864 k = 0.2340 0.1351 0.0955 ( 1534 PWs) bands (ev): 0.2411 0.2411 4.1265 4.1265 4.4264 4.4264 5.1489 5.1489 5.9781 5.9781 6.2528 6.2528 9.1011 9.1011 11.8279 11.8279 12.4168 12.4168 13.4907 13.4907 15.1781 15.1781 15.2501 15.2501 k = 0.2447 0.1413 0.0999 ( 1531 PWs) bands (ev): 0.3062 0.3062 4.1066 4.1066 4.4326 4.4326 5.1638 5.1638 5.9668 5.9668 6.2652 6.2652 8.9069 8.9069 11.7408 11.7408 12.3303 12.3303 13.5222 13.5222 15.1357 15.1357 15.2169 15.2169 k = 0.2553 0.1474 0.1042 ( 1537 PWs) bands (ev): 0.3734 0.3734 4.0860 4.0860 4.4386 4.4386 5.1790 5.1790 5.9556 5.9556 6.2784 6.2784 8.7165 8.7165 11.6544 11.6544 12.2444 12.2444 13.5506 13.5506 15.0954 15.0954 15.1871 15.1871 k = 0.2660 0.1536 0.1086 ( 1537 PWs) bands (ev): 0.4428 0.4428 4.0648 4.0648 4.4442 4.4442 5.1942 5.1942 5.9446 5.9446 6.2926 6.2926 8.5302 8.5302 11.5688 11.5688 12.1594 12.1594 13.5756 13.5756 15.0572 15.0572 15.1610 15.1610 k = 0.2766 0.1597 0.1129 ( 1537 PWs) bands (ev): 0.5141 0.5141 4.0431 4.0431 4.4495 4.4495 5.2093 5.2093 5.9338 5.9338 6.3075 6.3075 8.3485 8.3485 11.4844 11.4844 12.0755 12.0755 13.5968 13.5968 15.0212 15.0212 15.1387 15.1387 k = 0.2872 0.1658 0.1173 ( 1540 PWs) bands (ev): 0.5873 0.5873 4.0208 4.0208 4.4544 4.4544 5.2241 5.2241 5.9230 5.9230 6.3233 6.3233 8.1719 8.1719 11.4014 11.4014 11.9930 11.9930 13.6142 13.6142 14.9874 14.9874 15.1201 15.1201 k = 0.2979 0.1720 0.1216 ( 1534 PWs) bands (ev): 0.6622 0.6622 3.9981 3.9981 4.4590 4.4590 5.2384 5.2384 5.9122 5.9122 6.3397 6.3397 8.0010 8.0010 11.3200 11.3200 11.9121 11.9121 13.6277 13.6277 14.9556 14.9556 15.1053 15.1053 k = 0.3085 0.1781 0.1259 ( 1540 PWs) bands (ev): 0.7385 0.7385 3.9750 3.9750 4.4633 4.4633 5.2520 5.2520 5.9010 5.9010 6.3567 6.3567 7.8363 7.8363 11.2406 11.2406 11.8330 11.8330 13.6374 13.6374 14.9259 14.9259 15.0939 15.0939 k = 0.3191 0.1843 0.1303 ( 1540 PWs) bands (ev): 0.8160 0.8160 3.9515 3.9515 4.4672 4.4672 5.2650 5.2650 5.8892 5.8892 6.3742 6.3742 7.6786 7.6786 11.1634 11.1634 11.7561 11.7561 13.6436 13.6436 14.8982 14.8982 15.0858 15.0858 k = 0.3298 0.1904 0.1346 ( 1540 PWs) bands (ev): 0.8945 0.8945 3.9276 3.9276 4.4707 4.4707 5.2770 5.2770 5.8765 5.8765 6.3920 6.3920 7.5285 7.5285 11.0887 11.0887 11.6816 11.6816 13.6466 13.6466 14.8724 14.8724 15.0805 15.0805 k = 0.3404 0.1965 0.1390 ( 1540 PWs) bands (ev): 0.9736 0.9736 3.9034 3.9034 4.4738 4.4738 5.2880 5.2880 5.8623 5.8623 6.4101 6.4101 7.3871 7.3871 11.0166 11.0166 11.6097 11.6097 13.6468 13.6468 14.8485 14.8485 15.0775 15.0775 k = 0.3511 0.2027 0.1433 ( 1534 PWs) bands (ev): 1.0531 1.0531 3.8788 3.8788 4.4767 4.4767 5.2979 5.2979 5.8460 5.8460 6.4282 6.4282 7.2551 7.2551 10.9475 10.9475 11.5408 11.5408 13.6445 13.6445 14.8266 14.8266 15.0765 15.0765 k = 0.3617 0.2088 0.1477 ( 1534 PWs) bands (ev): 1.1325 1.1325 3.8539 3.8539 4.4792 4.4792 5.3068 5.3068 5.8272 5.8272 6.4462 6.4462 7.1336 7.1336 10.8817 10.8817 11.4751 11.4751 13.6402 13.6402 14.8063 14.8063 15.0769 15.0769 k = 0.3723 0.2150 0.1520 ( 1531 PWs) bands (ev): 1.2113 1.2113 3.8287 3.8287 4.4814 4.4814 5.3146 5.3146 5.8052 5.8052 6.4640 6.4640 7.0235 7.0235 10.8194 10.8194 11.4128 11.4128 13.6344 13.6344 14.7878 14.7878 15.0782 15.0782 k = 0.3830 0.2211 0.1564 ( 1531 PWs) bands (ev): 1.2890 1.2890 3.8033 3.8033 4.4833 4.4833 5.3212 5.3212 5.7797 5.7797 6.4812 6.4812 6.9255 6.9255 10.7609 10.7609 11.3543 11.3543 13.6275 13.6275 14.7710 14.7710 15.0802 15.0802 k = 0.3936 0.2273 0.1607 ( 1537 PWs) bands (ev): 1.3650 1.3650 3.7778 3.7778 4.4849 4.4849 5.3268 5.3268 5.7506 5.7506 6.4979 6.4979 6.8402 6.8402 10.7064 10.7064 11.2998 11.2998 13.6199 13.6199 14.7558 14.7558 15.0823 15.0823 k = 0.4043 0.2334 0.1650 ( 1537 PWs) bands (ev): 1.4386 1.4386 3.7524 3.7524 4.4864 4.4864 5.3314 5.3314 5.7181 5.7181 6.5136 6.5136 6.7677 6.7677 10.6562 10.6562 11.2496 11.2496 13.6119 13.6119 14.7423 14.7423 15.0844 15.0844 k = 0.4149 0.2395 0.1694 ( 1531 PWs) bands (ev): 1.5088 1.5088 3.7272 3.7272 4.4876 4.4876 5.3350 5.3350 5.6831 5.6831 6.5284 6.5284 6.7075 6.7075 10.6105 10.6105 11.2039 11.2039 13.6040 13.6040 14.7302 14.7302 15.0862 15.0862 k = 0.4255 0.2457 0.1737 ( 1531 PWs) bands (ev): 1.5748 1.5748 3.7028 3.7028 4.4886 4.4886 5.3377 5.3377 5.6470 5.6470 6.5419 6.5419 6.6588 6.6588 10.5695 10.5695 11.1630 11.1630 13.5963 13.5963 14.7197 14.7197 15.0876 15.0876 k = 0.4362 0.2518 0.1781 ( 1532 PWs) bands (ev): 1.6356 1.6356 3.6794 3.6794 4.4894 4.4894 5.3395 5.3395 5.6113 5.6113 6.5540 6.5540 6.6203 6.6203 10.5336 10.5336 11.1270 11.1270 13.5892 13.5892 14.7106 14.7106 15.0887 15.0887 k = 0.4468 0.2580 0.1824 ( 1538 PWs) bands (ev): 1.6899 1.6899 3.6577 3.6577 4.4900 4.4900 5.3405 5.3405 5.5779 5.5779 6.5646 6.5646 6.5906 6.5906 10.5028 10.5028 11.0961 11.0961 13.5829 13.5829 14.7030 14.7030 15.0895 15.0895 k = 0.4574 0.2641 0.1868 ( 1538 PWs) bands (ev): 1.7367 1.7367 3.6385 3.6385 4.4906 4.4906 5.3408 5.3408 5.5484 5.5484 6.5685 6.5685 6.5735 6.5735 10.4773 10.4773 11.0707 11.0707 13.5774 13.5774 14.6968 14.6968 15.0899 15.0899 k = 0.4681 0.2702 0.1911 ( 1538 PWs) bands (ev): 1.7746 1.7746 3.6224 3.6224 4.4910 4.4910 5.3405 5.3405 5.5243 5.5243 6.5525 6.5525 6.5805 6.5805 10.4574 10.4574 11.0507 11.0507 13.5731 13.5731 14.6920 14.6920 15.0902 15.0902 k = 0.4787 0.2764 0.1954 ( 1538 PWs) bands (ev): 1.8026 1.8026 3.6103 3.6103 4.4912 4.4912 5.3399 5.3399 5.5065 5.5065 6.5419 6.5419 6.5856 6.5856 10.4430 10.4430 11.0364 11.0364 13.5699 13.5699 14.6886 14.6886 15.0904 15.0904 k = 0.4894 0.2825 0.1998 ( 1538 PWs) bands (ev): 1.8199 1.8199 3.6027 3.6027 4.4914 4.4914 5.3394 5.3394 5.4957 5.4957 6.5358 6.5358 6.5887 6.5887 10.4344 10.4344 11.0277 11.0277 13.5679 13.5679 14.6865 14.6865 15.0904 15.0904 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): 1.8257 1.8257 3.6001 3.6001 4.4914 4.4914 5.3391 5.3391 5.4921 5.4921 6.5338 6.5338 6.5897 6.5897 10.4315 10.4315 11.0248 11.0248 13.5673 13.5673 14.6858 14.6858 15.0904 15.0905 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): 1.8257 1.8257 3.6001 3.6001 4.4914 4.4914 5.3391 5.3391 5.4921 5.4921 6.5338 6.5338 6.5897 6.5897 10.4315 10.4315 11.0248 11.0248 13.5673 13.5673 14.6858 14.6858 15.0904 15.0905 k = 0.5038 0.2777 0.2103 ( 1538 PWs) bands (ev): 1.8273 1.8273 3.6001 3.6001 4.4918 4.4918 5.3395 5.3395 5.4918 5.4918 6.5332 6.5332 6.5897 6.5897 10.4258 10.4258 11.0185 11.0185 13.5624 13.5624 14.6943 14.6943 15.0975 15.0975 k = 0.5076 0.2668 0.2165 ( 1536 PWs) bands (ev): 1.8324 1.8324 3.6002 3.6002 4.4928 4.4928 5.3407 5.3407 5.4908 5.4908 6.5313 6.5313 6.5899 6.5899 10.4086 10.4086 11.0001 11.0001 13.5486 13.5486 14.7186 14.7186 15.1176 15.1177 k = 0.5114 0.2559 0.2227 ( 1529 PWs) bands (ev): 1.8408 1.8408 3.6003 3.6003 4.4945 4.4945 5.3426 5.3426 5.4893 5.4893 6.5281 6.5281 6.5902 6.5902 10.3797 10.3797 10.9705 10.9705 13.5278 13.5278 14.7554 14.7554 15.1474 15.1474 k = 0.5152 0.2449 0.2289 ( 1531 PWs) bands (ev): 1.8526 1.8526 3.6004 3.6004 4.4969 4.4969 5.3453 5.3453 5.4871 5.4871 6.5235 6.5235 6.5909 6.5909 10.3387 10.3387 10.9315 10.9315 13.5023 13.5023 14.8010 14.8010 15.1826 15.1826 k = 0.5189 0.2340 0.2351 ( 1531 PWs) bands (ev): 1.8677 1.8677 3.6006 3.6006 4.4998 4.4998 5.3487 5.3487 5.4843 5.4843 6.5173 6.5173 6.5920 6.5920 10.2854 10.2854 10.8850 10.8850 13.4743 13.4743 14.8523 14.8523 15.2210 15.2210 k = 0.5227 0.2231 0.2412 ( 1535 PWs) bands (ev): 1.8861 1.8861 3.6008 3.6008 4.5032 4.5032 5.3528 5.3528 5.4809 5.4809 6.5097 6.5097 6.5938 6.5938 10.2198 10.2198 10.8330 10.8330 13.4457 13.4457 14.9072 14.9072 15.2631 15.2631 k = 0.5265 0.2121 0.2474 ( 1535 PWs) bands (ev): 1.9078 1.9078 3.6011 3.6011 4.5071 4.5071 5.3576 5.3576 5.4769 5.4769 6.5004 6.5004 6.5963 6.5963 10.1420 10.1420 10.7772 10.7772 13.4175 13.4175 14.9648 14.9648 15.3100 15.3100 k = 0.5303 0.2012 0.2536 ( 1536 PWs) bands (ev): 1.9328 1.9328 3.6014 3.6014 4.5113 4.5113 5.3629 5.3629 5.4724 5.4724 6.4896 6.4896 6.5997 6.5997 10.0529 10.0529 10.7191 10.7191 13.3904 13.3904 15.0247 15.0247 15.3626 15.3626 k = 0.5341 0.1903 0.2598 ( 1538 PWs) bands (ev): 1.9611 1.9611 3.6019 3.6019 4.5158 4.5158 5.3685 5.3685 5.4676 5.4676 6.4774 6.4774 6.6040 6.6040 9.9536 9.9536 10.6593 10.6593 13.3649 13.3649 15.0866 15.0866 15.4218 15.4218 k = 0.5379 0.1793 0.2660 ( 1538 PWs) bands (ev): 1.9925 1.9925 3.6024 3.6024 4.5204 4.5204 5.3741 5.3741 5.4627 5.4627 6.4637 6.4637 6.6094 6.6094 9.8456 9.8456 10.5985 10.5985 13.3411 13.3411 15.1501 15.1501 15.4878 15.4878 k = 0.5417 0.1684 0.2722 ( 1538 PWs) bands (ev): 2.0272 2.0272 3.6030 3.6030 4.5250 4.5250 5.3789 5.3789 5.4584 5.4584 6.4487 6.4487 6.6158 6.6158 9.7304 9.7304 10.5367 10.5367 13.3190 13.3190 15.2150 15.2150 15.5609 15.5609 k = 0.5455 0.1575 0.2784 ( 1540 PWs) bands (ev): 2.0649 2.0649 3.6038 3.6038 4.5295 4.5295 5.3818 5.3818 5.4560 5.4560 6.4324 6.4324 6.6235 6.6235 9.6096 9.6096 10.4740 10.4740 13.2986 13.2986 15.2810 15.2810 15.6410 15.6410 k = 0.5492 0.1465 0.2845 ( 1537 PWs) bands (ev): 2.1058 2.1058 3.6047 3.6047 4.5337 4.5337 5.3810 5.3810 5.4569 5.4569 6.4150 6.4150 6.6324 6.6324 9.4849 9.4849 10.4105 10.4105 13.2797 13.2797 15.3478 15.3478 15.7281 15.7281 k = 0.5530 0.1356 0.2907 ( 1539 PWs) bands (ev): 2.1496 2.1496 3.6058 3.6058 4.5374 4.5374 5.3754 5.3754 5.4621 5.4621 6.3966 6.3966 6.6426 6.6426 9.3575 9.3575 10.3461 10.3461 13.2622 13.2622 15.4154 15.4154 15.8218 15.8218 k = 0.5568 0.1247 0.2969 ( 1543 PWs) bands (ev): 2.1963 2.1963 3.6071 3.6071 4.5405 4.5405 5.3652 5.3652 5.4716 5.4716 6.3774 6.3774 6.6541 6.6541 9.2288 9.2288 10.2809 10.2809 13.2460 13.2460 15.4834 15.4834 15.9215 15.9215 k = 0.5606 0.1137 0.3031 ( 1549 PWs) bands (ev): 2.2459 2.2459 3.6085 3.6085 4.5428 4.5428 5.3511 5.3511 5.4846 5.4846 6.3574 6.3574 6.6670 6.6670 9.0999 9.0999 10.2148 10.2148 13.2309 13.2309 15.5517 15.5517 16.0264 16.0264 k = 0.5644 0.1028 0.3093 ( 1549 PWs) bands (ev): 2.2982 2.2982 3.6103 3.6103 4.5440 4.5440 5.3337 5.3337 5.5003 5.5003 6.3368 6.3368 6.6812 6.6812 8.9719 8.9719 10.1481 10.1481 13.2169 13.2169 15.6203 15.6203 16.1351 16.1351 k = 0.5682 0.0919 0.3155 ( 1549 PWs) bands (ev): 2.3530 2.3530 3.6123 3.6123 4.5439 4.5439 5.3135 5.3135 5.5184 5.5184 6.3158 6.3158 6.6967 6.6967 8.8457 8.8457 10.0808 10.0808 13.2039 13.2039 15.6888 15.6888 16.2446 16.2446 k = 0.5720 0.0809 0.3217 ( 1549 PWs) bands (ev): 2.4104 2.4104 3.6148 3.6148 4.5422 4.5422 5.2908 5.2908 5.5385 5.5385 6.2946 6.2946 6.7133 6.7133 8.7224 8.7224 10.0131 10.0131 13.1917 13.1917 15.7570 15.7570 16.3465 16.3465 k = 0.5758 0.0700 0.3278 ( 1545 PWs) bands (ev): 2.4699 2.4699 3.6176 3.6176 4.5384 4.5384 5.2660 5.2660 5.5606 5.5606 6.2732 6.2732 6.7309 6.7309 8.6027 8.6027 9.9450 9.9450 13.1803 13.1803 15.8248 15.8248 16.4132 16.4132 k = 0.5795 0.0590 0.3340 ( 1543 PWs) bands (ev): 2.5315 2.5315 3.6209 3.6209 4.5321 4.5321 5.2396 5.2396 5.5844 5.5844 6.2520 6.2520 6.7491 6.7491 8.4876 8.4876 9.8769 9.8769 13.1696 13.1696 15.8917 15.8917 16.4027 16.4027 k = 0.5833 0.0481 0.3402 ( 1539 PWs) bands (ev): 2.5948 2.5948 3.6249 3.6249 4.5226 4.5226 5.2123 5.2123 5.6099 5.6099 6.2311 6.2311 6.7676 6.7676 8.3780 8.3780 9.8089 9.8089 13.1595 13.1595 15.9575 15.9575 16.3361 16.3361 k = 0.5871 0.0372 0.3464 ( 1543 PWs) bands (ev): 2.6596 2.6596 3.6296 3.6296 4.5094 4.5094 5.1847 5.1847 5.6369 5.6369 6.2106 6.2106 6.7859 6.7859 8.2747 8.2747 9.7412 9.7412 13.1500 13.1500 16.0212 16.0212 16.2480 16.2480 k = 0.5909 0.0262 0.3526 ( 1547 PWs) bands (ev): 2.7253 2.7253 3.6352 3.6352 4.4915 4.4915 5.1580 5.1580 5.6652 5.6652 6.1906 6.1906 6.8032 6.8032 8.1787 8.1787 9.6740 9.6740 13.1411 13.1411 16.0771 16.0771 16.1568 16.1568 k = 0.5947 0.0153 0.3588 ( 1544 PWs) bands (ev): 2.7916 2.7916 3.6418 3.6418 4.4682 4.4682 5.1333 5.1333 5.6946 5.6946 6.1715 6.1715 6.8189 6.8189 8.0911 8.0911 9.6076 9.6076 13.1327 13.1327 16.0351 16.0351 16.1571 16.1571 k = 0.5985 0.0044 0.3649 ( 1548 PWs) bands (ev): 2.8577 2.8577 3.6498 3.6498 4.4388 4.4388 5.1117 5.1117 5.7248 5.7248 6.1533 6.1533 6.8320 6.8320 8.0132 8.0132 9.5421 9.5421 13.1248 13.1248 15.9328 15.9328 16.2134 16.2134 k = 0.6023-0.0066 0.3711 ( 1545 PWs) bands (ev): 2.9229 2.9229 3.6594 3.6594 4.4029 4.4029 5.0944 5.0944 5.7555 5.7555 6.1362 6.1362 6.8413 6.8413 7.9459 7.9459 9.4778 9.4778 13.1174 13.1174 15.8267 15.8267 16.2707 16.2707 k = 0.6061-0.0175 0.3773 ( 1548 PWs) bands (ev): 2.9862 2.9862 3.6707 3.6707 4.3606 4.3606 5.0822 5.0822 5.7863 5.7863 6.1205 6.1205 6.8458 6.8458 7.8907 7.8907 9.4150 9.4150 13.1104 13.1104 15.7199 15.7199 16.3264 16.3264 k = 0.6098-0.0284 0.3835 ( 1550 PWs) bands (ev): 3.0464 3.0464 3.6839 3.6839 4.3126 4.3126 5.0757 5.0757 5.8166 5.8166 6.1066 6.1066 6.8445 6.8445 7.8484 7.8484 9.3540 9.3540 13.1038 13.1038 15.6132 15.6132 16.3803 16.3803 k = 0.6136-0.0394 0.3897 ( 1550 PWs) bands (ev): 3.1021 3.1021 3.6988 3.6988 4.2605 4.2605 5.0752 5.0752 5.8457 5.8457 6.0949 6.0949 6.8369 6.8369 7.8196 7.8196 9.2951 9.2951 13.0977 13.0977 15.5074 15.5074 16.4320 16.4320 k = 0.6174-0.0503 0.3959 ( 1550 PWs) bands (ev): 3.1518 3.1518 3.7143 3.7143 4.2071 4.2071 5.0807 5.0807 5.8724 5.8724 6.0862 6.0862 6.8228 6.8228 7.8044 7.8044 9.2385 9.2385 13.0920 13.0920 15.4026 15.4026 16.4818 16.4818 k = 0.6212-0.0612 0.4021 ( 1556 PWs) bands (ev): 3.1939 3.1939 3.7280 3.7280 4.1568 4.1568 5.0922 5.0922 5.8957 5.8957 6.0812 6.0812 6.8030 6.8030 7.8022 7.8022 9.1847 9.1847 13.0867 13.0867 15.2991 15.2991 16.5295 16.5295 k = 0.6250-0.0722 0.4082 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.6250-0.0722 0.4082 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.6184-0.0684 0.4190 ( 1553 PWs) bands (ev): 3.2283 3.2283 3.7348 3.7348 4.1169 4.1169 5.1078 5.1078 5.9120 5.9120 6.0841 6.0841 6.7794 6.7794 7.8088 7.8088 9.1315 9.1315 13.0905 13.0905 15.1985 15.1985 16.5646 16.5646 k = 0.6118-0.0646 0.4297 ( 1553 PWs) bands (ev): 3.2334 3.2334 3.7336 3.7336 4.1187 4.1187 5.1022 5.1022 5.9067 5.9067 6.0924 6.0924 6.7816 6.7816 7.8000 7.8000 9.1242 9.1242 13.1164 13.1164 15.2024 15.2024 16.5333 16.5333 k = 0.6053-0.0608 0.4405 ( 1555 PWs) bands (ev): 3.2418 3.2418 3.7316 3.7316 4.1219 4.1219 5.0926 5.0926 5.8995 5.8995 6.1046 6.1046 6.7853 6.7853 7.7853 7.7853 9.1125 9.1125 13.1592 13.1592 15.2090 15.2090 16.4838 16.4838 k = 0.5987-0.0570 0.4512 ( 1546 PWs) bands (ev): 3.2535 3.2535 3.7288 3.7288 4.1263 4.1263 5.0790 5.0790 5.8920 5.8920 6.1191 6.1191 6.7906 6.7906 7.7649 7.7649 9.0971 9.0971 13.2179 13.2179 15.2184 15.2184 16.4193 16.4193 k = 0.5921-0.0532 0.4620 ( 1546 PWs) bands (ev): 3.2685 3.2685 3.7254 3.7254 4.1321 4.1321 5.0611 5.0611 5.8856 5.8856 6.1348 6.1348 6.7975 6.7975 7.7390 7.7390 9.0788 9.0788 13.2915 13.2915 15.2305 15.2305 16.3432 16.3432 k = 0.5855-0.0494 0.4727 ( 1549 PWs) bands (ev): 3.2865 3.2865 3.7212 3.7212 4.1392 4.1392 5.0388 5.0388 5.8809 5.8809 6.1505 6.1505 6.8062 6.8062 7.7080 7.7080 9.0586 9.0586 13.3787 13.3787 15.2456 15.2456 16.2584 16.2584 k = 0.5789-0.0456 0.4835 ( 1549 PWs) bands (ev): 3.3076 3.3076 3.7165 3.7165 4.1477 4.1477 5.0118 5.0118 5.8788 5.8788 6.1657 6.1657 6.8166 6.8166 7.6722 7.6722 9.0373 9.0373 13.4782 13.4782 15.2638 15.2638 16.1675 16.1675 k = 0.5724-0.0418 0.4942 ( 1546 PWs) bands (ev): 3.3315 3.3315 3.7114 3.7114 4.1577 4.1577 4.9803 4.9803 5.8792 5.8792 6.1799 6.1799 6.8288 6.8288 7.6322 7.6322 9.0157 9.0157 13.5885 13.5885 15.2852 15.2852 16.0725 16.0725 k = 0.5658-0.0380 0.5049 ( 1546 PWs) bands (ev): 3.3579 3.3579 3.7058 3.7058 4.1692 4.1692 4.9442 4.9442 5.8824 5.8824 6.1928 6.1928 6.8430 6.8430 7.5885 7.5885 8.9946 8.9946 13.7081 13.7081 15.3102 15.3102 15.9749 15.9749 k = 0.5592-0.0342 0.5157 ( 1549 PWs) bands (ev): 3.3866 3.3866 3.6999 3.6999 4.1824 4.1824 4.9039 4.9039 5.8880 5.8880 6.2041 6.2041 6.8590 6.8590 7.5421 7.5421 8.9744 8.9744 13.8354 13.8354 15.3390 15.3390 15.8762 15.8762 k = 0.5526-0.0304 0.5264 ( 1549 PWs) bands (ev): 3.4172 3.4172 3.6938 3.6938 4.1972 4.1972 4.8596 4.8596 5.8956 5.8956 6.2139 6.2139 6.8768 6.8768 7.4936 7.4936 8.9557 8.9557 13.9685 13.9685 15.3718 15.3718 15.7778 15.7778 k = 0.5461-0.0266 0.5372 ( 1551 PWs) bands (ev): 3.4492 3.4492 3.6878 3.6878 4.2138 4.2138 4.8119 4.8119 5.9048 5.9048 6.2221 6.2221 6.8963 6.8963 7.4441 7.4441 8.9388 8.9388 14.1057 14.1057 15.4078 15.4078 15.6818 15.6818 k = 0.5395-0.0228 0.5479 ( 1556 PWs) bands (ev): 3.4818 3.4818 3.6819 3.6819 4.2322 4.2322 4.7614 4.7614 5.9149 5.9149 6.2289 6.2289 6.9173 6.9173 7.3946 7.3946 8.9238 8.9238 14.2448 14.2448 15.4411 15.4411 15.5960 15.5960 k = 0.5329-0.0190 0.5587 ( 1558 PWs) bands (ev): 3.5140 3.5140 3.6766 3.6766 4.2525 4.2525 4.7091 4.7091 5.9251 5.9251 6.2344 6.2344 6.9395 6.9395 7.3461 7.3461 8.9110 8.9110 14.3833 14.3833 15.4317 15.4317 15.5622 15.5622 k = 0.5263-0.0152 0.5694 ( 1554 PWs) bands (ev): 3.5445 3.5445 3.6721 3.6721 4.2747 4.2747 4.6562 4.6562 5.9348 5.9348 6.2388 6.2388 6.9626 6.9626 7.2999 7.2999 8.9004 8.9004 14.5184 14.5184 15.3573 15.3573 15.6047 15.6047 k = 0.5197-0.0114 0.5801 ( 1554 PWs) bands (ev): 3.5713 3.5713 3.6692 3.6692 4.2983 4.2983 4.6046 4.6046 5.9433 5.9433 6.2423 6.2423 6.9857 6.9857 7.2577 7.2577 8.8921 8.8921 14.6467 14.6467 15.2688 15.2688 15.6749 15.6749 k = 0.5132-0.0076 0.5909 ( 1554 PWs) bands (ev): 3.5917 3.5917 3.6688 3.6688 4.3220 4.3220 4.5577 4.5577 5.9499 5.9499 6.2449 6.2449 7.0071 7.0071 7.2217 7.2217 8.8861 8.8861 14.7639 14.7639 15.1806 15.1806 15.7606 15.7606 k = 0.5066-0.0038 0.6016 ( 1562 PWs) bands (ev): 3.6034 3.6034 3.6710 3.6710 4.3420 4.3420 4.5217 4.5217 5.9541 5.9541 6.2467 6.2467 7.0235 7.0235 7.1961 7.1961 8.8825 8.8825 14.8626 14.8626 15.1001 15.1001 15.8550 15.8550 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): 3.6069 3.6069 3.6728 3.6728 4.3504 4.3504 4.5072 4.5072 5.9555 5.9555 6.2473 6.2473 7.0299 7.0299 7.1865 7.1865 8.8813 8.8813 14.9120 14.9120 15.0569 15.0569 15.9169 15.9169 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): 3.6069 3.6069 3.6728 3.6728 4.3504 4.3504 4.5072 4.5072 5.9555 5.9555 6.2473 6.2473 7.0299 7.0299 7.1865 7.1865 8.8813 8.8813 14.9120 14.9120 15.0569 15.0569 15.9169 15.9169 k = 0.5000 0.0076 0.6016 ( 1558 PWs) bands (ev): 3.6009 3.6009 3.6672 3.6672 4.3610 4.3610 4.5079 4.5079 5.9525 5.9525 6.2471 6.2471 7.0277 7.0277 7.1931 7.1931 8.8852 8.8852 14.9045 14.9045 15.0505 15.0505 15.9323 15.9323 k = 0.5000 0.0152 0.5909 ( 1556 PWs) bands (ev): 3.5793 3.5793 3.6561 3.6561 4.3904 4.3904 4.5103 4.5103 5.9437 5.9437 6.2466 6.2466 7.0214 7.0214 7.2125 7.2125 8.8970 8.8970 14.8801 14.8801 15.0357 15.0357 15.9758 15.9758 k = 0.5000 0.0228 0.5801 ( 1554 PWs) bands (ev): 3.5382 3.5382 3.6480 3.6480 4.4324 4.4324 4.5158 4.5158 5.9295 5.9295 6.2460 6.2460 7.0114 7.0114 7.2438 7.2438 8.9164 8.9164 14.8359 14.8359 15.0211 15.0211 16.0401 16.0401 k = 0.5000 0.0304 0.5694 ( 1552 PWs) bands (ev): 3.4822 3.4822 3.6432 3.6432 4.4748 4.4748 4.5317 4.5317 5.9105 5.9105 6.2454 6.2454 6.9984 6.9984 7.2860 7.2860 8.9431 8.9431 14.7742 14.7742 15.0109 15.0109 16.1086 16.1086 k = 0.5000 0.0380 0.5587 ( 1554 PWs) bands (ev): 3.4168 3.4168 3.6401 3.6401 4.4975 4.4975 4.5740 4.5740 5.8876 5.8876 6.2451 6.2451 6.9827 6.9827 7.3380 7.3380 8.9767 8.9767 14.7005 14.7005 15.0043 15.0043 16.1465 16.1465 k = 0.5000 0.0456 0.5479 ( 1558 PWs) bands (ev): 3.3458 3.3458 3.6377 3.6377 4.5065 4.5065 4.6339 4.6339 5.8615 5.8615 6.2452 6.2452 6.9648 6.9648 7.3990 7.3990 9.0168 9.0168 14.6197 14.6197 15.0000 15.0000 16.1748 16.1748 k = 0.5000 0.0532 0.5372 ( 1552 PWs) bands (ev): 3.2716 3.2716 3.6355 3.6355 4.5123 4.5123 4.6986 4.6986 5.8332 5.8332 6.2459 6.2459 6.9451 6.9451 7.4680 7.4680 9.0628 9.0628 14.5351 14.5351 14.9969 14.9969 16.2051 16.2051 k = 0.5000 0.0608 0.5264 ( 1554 PWs) bands (ev): 3.1957 3.1957 3.6335 3.6335 4.5173 4.5173 4.7643 4.7643 5.8033 5.8033 6.2472 6.2472 6.9240 6.9240 7.5445 7.5445 9.1141 9.1141 14.4488 14.4488 14.9946 14.9946 16.2388 16.2388 k = 0.5000 0.0684 0.5157 ( 1554 PWs) bands (ev): 3.1190 3.1190 3.6314 3.6314 4.5220 4.5220 4.8293 4.8293 5.7726 5.7726 6.2494 6.2494 6.9020 6.9020 7.6276 7.6276 9.1704 9.1704 14.3623 14.3623 14.9928 14.9928 16.2758 16.2758 k = 0.5000 0.0760 0.5049 ( 1554 PWs) bands (ev): 3.0424 3.0424 3.6293 3.6293 4.5265 4.5265 4.8925 4.8925 5.7416 5.7416 6.2523 6.2523 6.8795 6.8795 7.7169 7.7169 9.2311 9.2311 14.2765 14.2765 14.9913 14.9913 16.3158 16.3158 k = 0.5000 0.0836 0.4942 ( 1550 PWs) bands (ev): 2.9664 2.9664 3.6272 3.6272 4.5309 4.5309 4.9532 4.9532 5.7109 5.7109 6.2562 6.2562 6.8568 6.8568 7.8119 7.8119 9.2956 9.2956 14.1922 14.1922 14.9900 14.9900 16.3586 16.3586 k = 0.5000 0.0912 0.4835 ( 1550 PWs) bands (ev): 2.8913 2.8913 3.6251 3.6251 4.5350 4.5350 5.0108 5.0108 5.6807 5.6807 6.2611 6.2611 6.8342 6.8342 7.9120 7.9120 9.3636 9.3636 14.1100 14.1100 14.9888 14.9888 16.4033 16.4033 k = 0.5000 0.0988 0.4727 ( 1544 PWs) bands (ev): 2.8177 2.8177 3.6231 3.6231 4.5388 4.5388 5.0649 5.0649 5.6514 5.6514 6.2672 6.2672 6.8120 6.8120 8.0171 8.0171 9.4345 9.4345 14.0303 14.0303 14.9879 14.9879 16.4493 16.4493 k = 0.5000 0.1064 0.4620 ( 1550 PWs) bands (ev): 2.7456 2.7456 3.6210 3.6210 4.5421 4.5421 5.1153 5.1153 5.6233 5.6233 6.2744 6.2744 6.7905 6.7905 8.1265 8.1265 9.5079 9.5079 13.9537 13.9537 14.9870 14.9870 16.4954 16.4954 k = 0.5000 0.1140 0.4512 ( 1550 PWs) bands (ev): 2.6754 2.6754 3.6190 3.6190 4.5449 4.5449 5.1616 5.1616 5.5966 5.5966 6.2829 6.2829 6.7699 6.7699 8.2400 8.2400 9.5835 9.5835 13.8804 13.8804 14.9861 14.9861 16.5401 16.5401 k = 0.5000 0.1215 0.4405 ( 1548 PWs) bands (ev): 2.6072 2.6072 3.6171 3.6171 4.5471 4.5471 5.2038 5.2038 5.5714 5.5714 6.2926 6.2926 6.7503 6.7503 8.3571 8.3571 9.6607 9.6607 13.8108 13.8108 14.9854 14.9854 16.5817 16.5817 k = 0.5000 0.1291 0.4297 ( 1540 PWs) bands (ev): 2.5412 2.5412 3.6152 3.6152 4.5486 4.5486 5.2418 5.2418 5.5479 5.5479 6.3036 6.3036 6.7317 6.7317 8.4775 8.4775 9.7392 9.7392 13.7453 13.7453 14.9846 14.9846 16.6175 16.6175 k = 0.5000 0.1367 0.4190 ( 1536 PWs) bands (ev): 2.4776 2.4776 3.6135 3.6135 4.5493 4.5493 5.2757 5.2757 5.5261 5.5261 6.3157 6.3157 6.7144 6.7144 8.6007 8.6007 9.8186 9.8186 13.6842 13.6842 14.9838 14.9838 16.6442 16.6442 k = 0.5000 0.1443 0.4082 ( 1536 PWs) bands (ev): 2.4165 2.4165 3.6119 3.6119 4.5493 4.5493 5.3056 5.3056 5.5061 5.5061 6.3290 6.3290 6.6983 6.6983 8.7261 8.7261 9.8986 9.8986 13.6279 13.6279 14.9829 14.9829 16.6576 16.6576 k = 0.5000 0.1519 0.3975 ( 1542 PWs) bands (ev): 2.3580 2.3580 3.6103 3.6103 4.5485 4.5485 5.3316 5.3316 5.4879 5.4879 6.3432 6.3432 6.6835 6.6835 8.8534 8.8534 9.9786 9.9786 13.5767 13.5767 14.9819 14.9819 16.6529 16.6529 k = 0.5000 0.1595 0.3868 ( 1542 PWs) bands (ev): 2.3022 2.3022 3.6089 3.6089 4.5469 4.5469 5.3538 5.3538 5.4718 5.4718 6.3582 6.3582 6.6700 6.6700 8.9818 8.9818 10.0583 10.0583 13.5310 13.5310 14.9807 14.9807 16.6242 16.6242 k = 0.5000 0.1671 0.3760 ( 1540 PWs) bands (ev): 2.2491 2.2491 3.6076 3.6076 4.5446 4.5446 5.3721 5.3721 5.4579 5.4579 6.3737 6.3737 6.6577 6.6577 9.1109 9.1109 10.1374 10.1374 13.4911 13.4911 14.9791 14.9791 16.5613 16.5613 k = 0.5000 0.1747 0.3653 ( 1540 PWs) bands (ev): 2.1990 2.1990 3.6064 3.6064 4.5416 4.5416 5.3861 5.3861 5.4471 5.4471 6.3895 6.3895 6.6466 6.6466 9.2398 9.2398 10.2156 10.2156 13.4574 13.4574 14.9772 14.9772 16.4497 16.4497 k = 0.5000 0.1823 0.3545 ( 1540 PWs) bands (ev): 2.1518 2.1518 3.6054 3.6054 4.5381 4.5381 5.3941 5.3941 5.4412 5.4412 6.4055 6.4055 6.6367 6.6367 9.3677 9.3677 10.2923 10.2923 13.4301 13.4301 14.9747 14.9747 16.3112 16.3112 k = 0.5000 0.1899 0.3438 ( 1542 PWs) bands (ev): 2.1075 2.1075 3.6045 3.6045 4.5341 4.5341 5.3947 5.3947 5.4417 5.4417 6.4212 6.4212 6.6280 6.6280 9.4937 9.4937 10.3675 10.3675 13.4095 13.4095 14.9714 14.9714 16.1678 16.1678 k = 0.5000 0.1975 0.3330 ( 1540 PWs) bands (ev): 2.0664 2.0664 3.6037 3.6037 4.5298 4.5298 5.3901 5.3901 5.4468 5.4468 6.4366 6.4366 6.6203 6.6203 9.6167 9.6167 10.4407 10.4407 13.3958 13.3958 14.9670 14.9670 16.0256 16.0256 k = 0.5000 0.2051 0.3223 ( 1538 PWs) bands (ev): 2.0284 2.0284 3.6030 3.6030 4.5252 4.5252 5.3834 5.3834 5.4535 5.4535 6.4514 6.4514 6.6136 6.6136 9.7356 9.7356 10.5119 10.5119 13.3890 13.3890 14.9611 14.9611 15.8870 15.8870 k = 0.5000 0.2127 0.3116 ( 1534 PWs) bands (ev): 1.9935 1.9935 3.6024 3.6024 4.5205 4.5205 5.3764 5.3764 5.4601 5.4601 6.4653 6.4653 6.6079 6.6079 9.8490 9.8490 10.5809 10.5809 13.3891 13.3891 14.9531 14.9531 15.7538 15.7538 k = 0.5000 0.2203 0.3008 ( 1534 PWs) bands (ev): 1.9618 1.9618 3.6018 3.6018 4.5159 4.5159 5.3697 5.3697 5.4663 5.4663 6.4783 6.4783 6.6031 6.6031 9.9555 9.9555 10.6475 10.6475 13.3959 13.3959 14.9420 14.9420 15.6279 15.6279 k = 0.5000 0.2279 0.2901 ( 1536 PWs) bands (ev): 1.9334 1.9334 3.6014 3.6014 4.5114 4.5114 5.3635 5.3635 5.4718 5.4718 6.4901 6.4901 6.5992 6.5992 10.0536 10.0536 10.7116 10.7116 13.4089 13.4089 14.9266 14.9266 15.5117 15.5117 k = 0.5000 0.2355 0.2793 ( 1530 PWs) bands (ev): 1.9083 1.9083 3.6011 3.6011 4.5072 4.5072 5.3579 5.3579 5.4766 5.4766 6.5006 6.5006 6.5961 6.5961 10.1419 10.1419 10.7729 10.7729 13.4274 13.4274 14.9053 14.9053 15.4080 15.4080 k = 0.5000 0.2431 0.2686 ( 1530 PWs) bands (ev): 1.8864 1.8864 3.6008 3.6008 4.5033 4.5033 5.3530 5.3530 5.4808 5.4808 6.5097 6.5097 6.5937 6.5937 10.2193 10.2193 10.8306 10.8306 13.4503 13.4503 14.8764 14.8764 15.3195 15.3195 k = 0.5000 0.2507 0.2578 ( 1530 PWs) bands (ev): 1.8679 1.8679 3.6006 3.6006 4.4998 4.4998 5.3488 5.3488 5.4842 5.4842 6.5173 6.5173 6.5920 6.5920 10.2849 10.2849 10.8837 10.8837 13.4760 13.4760 14.8396 14.8396 15.2479 15.2479 k = 0.5000 0.2583 0.2471 ( 1528 PWs) bands (ev): 1.8527 1.8527 3.6004 3.6004 4.4969 4.4969 5.3453 5.3453 5.4871 5.4871 6.5234 6.5234 6.5909 6.5909 10.3383 10.3383 10.9308 10.9308 13.5026 13.5026 14.7974 14.7974 15.1923 15.1923 k = 0.5000 0.2659 0.2364 ( 1532 PWs) bands (ev): 1.8409 1.8409 3.6003 3.6003 4.4945 4.4945 5.3426 5.3426 5.4892 5.4892 6.5281 6.5281 6.5902 6.5902 10.3794 10.3794 10.9702 10.9702 13.5277 13.5277 14.7549 14.7549 15.1498 15.1498 k = 0.5000 0.2735 0.2256 ( 1536 PWs) bands (ev): 1.8324 1.8324 3.6002 3.6002 4.4928 4.4928 5.3407 5.3407 5.4908 5.4908 6.5313 6.5313 6.5899 6.5899 10.4085 10.4085 10.9999 10.9999 13.5485 13.5485 14.7187 14.7187 15.1180 15.1180 k = 0.5000 0.2811 0.2149 ( 1538 PWs) bands (ev): 1.8274 1.8274 3.6001 3.6001 4.4918 4.4918 5.3395 5.3395 5.4917 5.4917 6.5332 6.5332 6.5897 6.5897 10.4258 10.4258 11.0185 11.0185 13.5624 13.5624 14.6944 14.6944 15.0975 15.0975 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): 1.8257 1.8257 3.6001 3.6001 4.4914 4.4914 5.3391 5.3391 5.4921 5.4921 6.5338 6.5338 6.5897 6.5897 10.4315 10.4315 11.0248 11.0248 13.5673 13.5673 14.6858 14.6858 15.0904 15.0904 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): 1.8257 1.8257 3.6001 3.6001 4.4914 4.4914 5.3391 5.3391 5.4921 5.4921 6.5338 6.5338 6.5897 6.5897 10.4315 10.4315 11.0248 11.0248 13.5673 13.5673 14.6858 14.6858 15.0904 15.0905 k = 0.4962 0.2865 0.2165 ( 1538 PWs) bands (ev): 1.8273 1.8273 3.6001 3.6001 4.4918 4.4918 5.3395 5.3395 5.4918 5.4918 6.5332 6.5332 6.5897 6.5897 10.4258 10.4258 11.0185 11.0185 13.5624 13.5624 14.6943 14.6943 15.0975 15.0975 k = 0.4924 0.2843 0.2289 ( 1536 PWs) bands (ev): 1.8324 1.8324 3.6002 3.6002 4.4928 4.4928 5.3407 5.3407 5.4908 5.4908 6.5313 6.5313 6.5899 6.5899 10.4086 10.4086 11.0001 11.0001 13.5486 13.5486 14.7186 14.7186 15.1176 15.1176 k = 0.4886 0.2821 0.2412 ( 1529 PWs) bands (ev): 1.8408 1.8408 3.6003 3.6003 4.4945 4.4945 5.3426 5.3426 5.4893 5.4893 6.5281 6.5281 6.5902 6.5902 10.3797 10.3797 10.9705 10.9705 13.5278 13.5278 14.7554 14.7554 15.1474 15.1475 k = 0.4848 0.2799 0.2536 ( 1531 PWs) bands (ev): 1.8526 1.8526 3.6004 3.6004 4.4969 4.4969 5.3453 5.3453 5.4871 5.4871 6.5235 6.5235 6.5909 6.5909 10.3387 10.3387 10.9315 10.9315 13.5023 13.5023 14.8010 14.8010 15.1826 15.1826 k = 0.4811 0.2777 0.2660 ( 1531 PWs) bands (ev): 1.8677 1.8677 3.6006 3.6006 4.4998 4.4998 5.3487 5.3487 5.4843 5.4843 6.5173 6.5173 6.5920 6.5920 10.2854 10.2854 10.8850 10.8850 13.4743 13.4743 14.8523 14.8523 15.2210 15.2210 k = 0.4773 0.2756 0.2784 ( 1535 PWs) bands (ev): 1.8861 1.8861 3.6008 3.6008 4.5032 4.5032 5.3528 5.3528 5.4809 5.4809 6.5097 6.5097 6.5938 6.5938 10.2198 10.2198 10.8330 10.8330 13.4457 13.4457 14.9072 14.9072 15.2631 15.2631 k = 0.4735 0.2734 0.2907 ( 1535 PWs) bands (ev): 1.9078 1.9078 3.6011 3.6011 4.5071 4.5071 5.3576 5.3576 5.4769 5.4769 6.5004 6.5004 6.5963 6.5963 10.1420 10.1420 10.7772 10.7772 13.4175 13.4175 14.9648 14.9648 15.3100 15.3100 k = 0.4697 0.2712 0.3031 ( 1536 PWs) bands (ev): 1.9328 1.9328 3.6014 3.6014 4.5113 4.5113 5.3629 5.3629 5.4724 5.4724 6.4896 6.4896 6.5997 6.5997 10.0529 10.0529 10.7191 10.7191 13.3904 13.3904 15.0247 15.0247 15.3626 15.3626 k = 0.4659 0.2690 0.3155 ( 1538 PWs) bands (ev): 1.9611 1.9611 3.6019 3.6019 4.5158 4.5158 5.3685 5.3685 5.4676 5.4676 6.4774 6.4774 6.6040 6.6040 9.9536 9.9536 10.6593 10.6593 13.3649 13.3649 15.0866 15.0866 15.4218 15.4218 k = 0.4621 0.2668 0.3278 ( 1538 PWs) bands (ev): 1.9925 1.9925 3.6024 3.6024 4.5204 4.5204 5.3741 5.3741 5.4627 5.4627 6.4637 6.4637 6.6094 6.6094 9.8456 9.8456 10.5985 10.5985 13.3411 13.3411 15.1501 15.1501 15.4878 15.4878 k = 0.4583 0.2646 0.3402 ( 1538 PWs) bands (ev): 2.0272 2.0272 3.6030 3.6030 4.5250 4.5250 5.3789 5.3789 5.4584 5.4584 6.4487 6.4487 6.6158 6.6158 9.7304 9.7304 10.5367 10.5367 13.3190 13.3190 15.2150 15.2150 15.5609 15.5609 k = 0.4545 0.2624 0.3526 ( 1540 PWs) bands (ev): 2.0649 2.0649 3.6038 3.6038 4.5295 4.5295 5.3818 5.3818 5.4560 5.4560 6.4324 6.4324 6.6235 6.6235 9.6096 9.6096 10.4740 10.4740 13.2986 13.2986 15.2810 15.2810 15.6410 15.6410 k = 0.4508 0.2602 0.3649 ( 1537 PWs) bands (ev): 2.1058 2.1058 3.6047 3.6047 4.5337 4.5337 5.3810 5.3810 5.4569 5.4569 6.4150 6.4150 6.6324 6.6324 9.4849 9.4849 10.4105 10.4105 13.2797 13.2797 15.3478 15.3478 15.7281 15.7281 k = 0.4470 0.2581 0.3773 ( 1539 PWs) bands (ev): 2.1496 2.1496 3.6058 3.6058 4.5374 4.5374 5.3754 5.3754 5.4621 5.4621 6.3966 6.3966 6.6426 6.6426 9.3575 9.3575 10.3461 10.3461 13.2622 13.2622 15.4154 15.4154 15.8218 15.8218 k = 0.4432 0.2559 0.3897 ( 1543 PWs) bands (ev): 2.1963 2.1963 3.6071 3.6071 4.5405 4.5405 5.3652 5.3652 5.4716 5.4716 6.3774 6.3774 6.6541 6.6541 9.2288 9.2288 10.2809 10.2809 13.2460 13.2460 15.4834 15.4834 15.9215 15.9215 k = 0.4394 0.2537 0.4021 ( 1549 PWs) bands (ev): 2.2459 2.2459 3.6085 3.6085 4.5428 4.5428 5.3511 5.3511 5.4846 5.4846 6.3574 6.3574 6.6670 6.6670 9.0999 9.0999 10.2148 10.2148 13.2309 13.2309 15.5517 15.5517 16.0264 16.0264 k = 0.4356 0.2515 0.4144 ( 1549 PWs) bands (ev): 2.2982 2.2982 3.6103 3.6103 4.5440 4.5440 5.3337 5.3337 5.5003 5.5003 6.3368 6.3368 6.6812 6.6812 8.9719 8.9719 10.1481 10.1481 13.2169 13.2169 15.6203 15.6203 16.1351 16.1351 k = 0.4318 0.2493 0.4268 ( 1549 PWs) bands (ev): 2.3530 2.3530 3.6123 3.6123 4.5439 4.5439 5.3135 5.3135 5.5184 5.5184 6.3158 6.3158 6.6967 6.6967 8.8457 8.8457 10.0808 10.0808 13.2039 13.2039 15.6888 15.6888 16.2446 16.2446 k = 0.4280 0.2471 0.4392 ( 1549 PWs) bands (ev): 2.4104 2.4104 3.6148 3.6148 4.5422 4.5422 5.2908 5.2908 5.5385 5.5385 6.2946 6.2946 6.7133 6.7133 8.7224 8.7224 10.0131 10.0131 13.1917 13.1917 15.7570 15.7570 16.3465 16.3465 k = 0.4242 0.2449 0.4515 ( 1545 PWs) bands (ev): 2.4699 2.4699 3.6176 3.6176 4.5384 4.5384 5.2660 5.2660 5.5606 5.5606 6.2732 6.2732 6.7309 6.7309 8.6027 8.6027 9.9450 9.9450 13.1803 13.1803 15.8248 15.8248 16.4132 16.4132 k = 0.4205 0.2427 0.4639 ( 1543 PWs) bands (ev): 2.5315 2.5315 3.6209 3.6209 4.5321 4.5321 5.2396 5.2396 5.5844 5.5844 6.2520 6.2520 6.7491 6.7491 8.4876 8.4876 9.8769 9.8769 13.1696 13.1696 15.8917 15.8917 16.4027 16.4027 k = 0.4167 0.2406 0.4763 ( 1539 PWs) bands (ev): 2.5948 2.5948 3.6249 3.6249 4.5226 4.5226 5.2123 5.2123 5.6099 5.6099 6.2311 6.2311 6.7676 6.7676 8.3780 8.3780 9.8089 9.8089 13.1595 13.1595 15.9575 15.9575 16.3361 16.3361 k = 0.4129 0.2384 0.4887 ( 1543 PWs) bands (ev): 2.6596 2.6596 3.6296 3.6296 4.5094 4.5094 5.1847 5.1847 5.6369 5.6369 6.2106 6.2106 6.7859 6.7859 8.2747 8.2747 9.7412 9.7412 13.1500 13.1500 16.0212 16.0212 16.2480 16.2480 k = 0.4091 0.2362 0.5010 ( 1547 PWs) bands (ev): 2.7253 2.7253 3.6352 3.6352 4.4915 4.4915 5.1580 5.1580 5.6652 5.6652 6.1906 6.1906 6.8032 6.8032 8.1787 8.1787 9.6740 9.6740 13.1411 13.1411 16.0771 16.0771 16.1568 16.1568 k = 0.4053 0.2340 0.5134 ( 1544 PWs) bands (ev): 2.7916 2.7916 3.6418 3.6418 4.4682 4.4682 5.1333 5.1333 5.6946 5.6946 6.1715 6.1715 6.8189 6.8189 8.0911 8.0911 9.6076 9.6076 13.1327 13.1327 16.0351 16.0351 16.1571 16.1571 k = 0.4015 0.2318 0.5258 ( 1548 PWs) bands (ev): 2.8577 2.8577 3.6498 3.6498 4.4388 4.4388 5.1117 5.1117 5.7248 5.7248 6.1533 6.1533 6.8320 6.8320 8.0132 8.0132 9.5421 9.5421 13.1248 13.1248 15.9328 15.9328 16.2134 16.2134 k = 0.3977 0.2296 0.5381 ( 1545 PWs) bands (ev): 2.9229 2.9229 3.6594 3.6594 4.4029 4.4029 5.0944 5.0944 5.7555 5.7555 6.1362 6.1362 6.8413 6.8413 7.9459 7.9459 9.4778 9.4778 13.1174 13.1174 15.8267 15.8267 16.2707 16.2707 k = 0.3939 0.2274 0.5505 ( 1548 PWs) bands (ev): 2.9862 2.9862 3.6707 3.6707 4.3606 4.3606 5.0822 5.0822 5.7863 5.7863 6.1205 6.1205 6.8458 6.8458 7.8907 7.8907 9.4150 9.4150 13.1104 13.1104 15.7199 15.7199 16.3264 16.3264 k = 0.3902 0.2253 0.5629 ( 1550 PWs) bands (ev): 3.0464 3.0464 3.6839 3.6839 4.3126 4.3126 5.0757 5.0757 5.8166 5.8166 6.1066 6.1066 6.8445 6.8445 7.8484 7.8484 9.3540 9.3540 13.1038 13.1038 15.6132 15.6132 16.3803 16.3803 k = 0.3864 0.2231 0.5753 ( 1550 PWs) bands (ev): 3.1021 3.1021 3.6988 3.6988 4.2605 4.2605 5.0752 5.0752 5.8457 5.8457 6.0949 6.0949 6.8369 6.8369 7.8196 7.8196 9.2951 9.2951 13.0977 13.0977 15.5074 15.5074 16.4320 16.4320 k = 0.3826 0.2209 0.5876 ( 1550 PWs) bands (ev): 3.1518 3.1518 3.7143 3.7143 4.2071 4.2071 5.0807 5.0807 5.8724 5.8724 6.0862 6.0862 6.8228 6.8228 7.8044 7.8044 9.2385 9.2385 13.0920 13.0920 15.4026 15.4026 16.4818 16.4818 k = 0.3788 0.2187 0.6000 ( 1556 PWs) bands (ev): 3.1939 3.1939 3.7280 3.7280 4.1568 4.1568 5.0922 5.0922 5.8957 5.8957 6.0812 6.0812 6.8030 6.8030 7.8022 7.8022 9.1847 9.1847 13.0867 13.0867 15.2991 15.2991 16.5295 16.5295 k = 0.3750 0.2165 0.6124 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.6250-0.0722 0.4082 ( 1556 PWs) bands (ev): 3.2266 3.2266 3.7352 3.7352 4.1162 4.1162 5.1096 5.1096 5.9140 5.9140 6.0811 6.0811 6.7786 6.7786 7.8118 7.8118 9.1339 9.1339 13.0817 13.0817 15.1972 15.1972 16.5753 16.5753 k = 0.6184-0.0836 0.4082 ( 1556 PWs) bands (ev): 3.2716 3.2716 3.7383 3.7383 4.0599 4.0599 5.1468 5.1468 5.9419 5.9419 6.0844 6.0844 6.7365 6.7365 7.8376 7.8376 9.0499 9.0499 13.0739 13.0739 15.0222 15.0222 16.6545 16.6545 k = 0.6118-0.0950 0.4082 ( 1550 PWs) bands (ev): 3.3111 3.3111 3.7412 3.7412 4.0059 4.0059 5.1864 5.1864 5.9717 5.9717 6.0855 6.0855 6.7011 6.7011 7.8625 7.8625 8.9684 8.9684 13.0668 13.0668 14.8494 14.8494 16.7358 16.7358 k = 0.6053-0.1064 0.4082 ( 1554 PWs) bands (ev): 3.3456 3.3456 3.7429 3.7429 3.9556 3.9556 5.2270 5.2270 6.0036 6.0036 6.0841 6.0841 6.6729 6.6729 7.8862 7.8862 8.8896 8.8896 13.0604 13.0604 14.6796 14.6796 16.8191 16.8191 k = 0.5987-0.1177 0.4082 ( 1554 PWs) bands (ev): 3.3752 3.3752 3.7421 3.7421 3.9107 3.9107 5.2669 5.2669 6.0374 6.0374 6.0808 6.0808 6.6522 6.6522 7.9086 7.9086 8.8139 8.8139 13.0546 13.0546 14.5139 14.5139 16.9041 16.9041 k = 0.5921-0.1291 0.4082 ( 1554 PWs) bands (ev): 3.4003 3.4003 3.7362 3.7362 3.8741 3.8741 5.3046 5.3046 6.0636 6.0636 6.0854 6.0854 6.6389 6.6389 7.9291 7.9291 8.7416 8.7416 13.0492 13.0492 14.3531 14.3531 16.9906 16.9906 k = 0.5855-0.1405 0.4082 ( 1554 PWs) bands (ev): 3.4214 3.4214 3.7218 3.7218 3.8494 3.8494 5.3389 5.3389 6.0604 6.0604 6.1205 6.1205 6.6323 6.6323 7.9476 7.9476 8.6732 8.6732 13.0442 13.0442 14.1981 14.1981 17.0782 17.0782 k = 0.5789-0.1519 0.4082 ( 1556 PWs) bands (ev): 3.4387 3.4387 3.6987 3.6987 3.8370 3.8370 5.3689 5.3689 6.0512 6.0512 6.1631 6.1631 6.6317 6.6317 7.9634 7.9634 8.6092 8.6092 13.0394 13.0394 14.0499 14.0499 17.1665 17.1665 k = 0.5724-0.1633 0.4082 ( 1564 PWs) bands (ev): 3.4523 3.4523 3.6707 3.6707 3.8335 3.8335 5.3938 5.3938 6.0412 6.0412 6.2086 6.2086 6.6362 6.6362 7.9760 7.9760 8.5504 8.5504 13.0347 13.0347 13.9093 13.9093 17.2550 17.2550 k = 0.5658-0.1747 0.4082 ( 1560 PWs) bands (ev): 3.4625 3.4625 3.6420 3.6420 3.8348 3.8348 5.4134 5.4134 6.0315 6.0315 6.2557 6.2557 6.6446 6.6446 7.9848 7.9848 8.4977 8.4977 13.0300 13.0300 13.7775 13.7775 17.3430 17.3430 k = 0.5592-0.1861 0.4082 ( 1558 PWs) bands (ev): 3.4690 3.4690 3.6156 3.6156 3.8384 3.8384 5.4280 5.4280 6.0228 6.0228 6.3034 6.3034 6.6560 6.6560 7.9890 7.9890 8.4520 8.4520 13.0249 13.0249 13.6554 13.6554 17.4298 17.4298 k = 0.5526-0.1975 0.4082 ( 1558 PWs) bands (ev): 3.4716 3.4716 3.5933 3.5933 3.8432 3.8432 5.4380 5.4380 6.0154 6.0154 6.3504 6.3504 6.6695 6.6695 7.9881 7.9881 8.4140 8.4140 13.0190 13.0190 13.5443 13.5443 17.5143 17.5143 k = 0.5461-0.2089 0.4082 ( 1558 PWs) bands (ev): 3.4699 3.4699 3.5762 3.5762 3.8483 3.8483 5.4441 5.4441 6.0095 6.0095 6.3956 6.3956 6.6843 6.6843 7.9819 7.9819 8.3843 8.3843 13.0121 13.0121 13.4454 13.4454 17.5953 17.5953 k = 0.5395-0.2203 0.4082 ( 1558 PWs) bands (ev): 3.4643 3.4643 3.5648 3.5648 3.8534 3.8534 5.4471 5.4471 6.0050 6.0050 6.4376 6.4376 6.6996 6.6996 7.9711 7.9711 8.3625 8.3625 13.0035 13.0035 13.3601 13.3601 17.6714 17.6714 k = 0.5329-0.2317 0.4082 ( 1564 PWs) bands (ev): 3.4561 3.4561 3.5581 3.5581 3.8581 3.8581 5.4480 5.4480 6.0018 6.0018 6.4751 6.4751 6.7146 6.7146 7.9571 7.9571 8.3476 8.3476 12.9927 12.9927 13.2898 13.2898 17.7409 17.7409 k = 0.5263-0.2431 0.4082 ( 1564 PWs) bands (ev): 3.4470 3.4470 3.5545 3.5545 3.8623 3.8623 5.4476 5.4476 5.9995 5.9995 6.5071 6.5071 6.7285 6.7285 7.9420 7.9420 8.3382 8.3382 12.9797 12.9797 13.2353 13.2353 17.8019 17.8019 k = 0.5197-0.2545 0.4082 ( 1564 PWs) bands (ev): 3.4387 3.4387 3.5528 3.5528 3.8657 3.8657 5.4464 5.4464 5.9980 5.9980 6.5327 6.5327 6.7407 6.7407 7.9277 7.9277 8.3327 8.3327 12.9652 12.9652 13.1964 13.1964 17.8524 17.8524 k = 0.5132-0.2659 0.4082 ( 1566 PWs) bands (ev): 3.4323 3.4323 3.5520 3.5520 3.8682 3.8682 5.4452 5.4452 5.9971 5.9971 6.5514 6.5514 6.7501 6.7501 7.9160 7.9160 8.3298 8.3298 12.9518 12.9518 13.1713 13.1713 17.8903 17.8903 k = 0.5066-0.2773 0.4082 ( 1572 PWs) bands (ev): 3.4282 3.4282 3.5517 3.5517 3.8697 3.8697 5.4443 5.4443 5.9966 5.9966 6.5627 6.5627 6.7561 6.7561 7.9084 7.9084 8.3284 8.3284 12.9422 12.9422 13.1577 13.1577 17.9138 17.9138 k = 0.5000-0.2887 0.4082 ( 1572 PWs) bands (ev): 3.4268 3.4268 3.5516 3.5516 3.8702 3.8702 5.4440 5.4440 5.9965 5.9965 6.5665 6.5665 6.7582 6.7582 7.9058 7.9058 8.3280 8.3280 12.9387 12.9387 13.1533 13.1533 17.9218 17.9218 Writing output data file Al2Pt.save init_run : 0.22s CPU 0.32s WALL ( 1 calls) electrons : 59.01s CPU 60.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.01s CPU 60.43s 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 : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 356 calls) cegterg : 54.93s CPU 56.01s WALL ( 626 calls) Called by sum_band: Called by *egterg: h_psi : 26.75s CPU 27.37s WALL ( 10366 calls) s_psi : 1.76s CPU 1.80s WALL ( 10366 calls) g_psi : 0.06s CPU 0.06s WALL ( 9384 calls) cdiaghg : 24.88s CPU 25.41s WALL ( 9740 calls) cegterg:over : 1.61s CPU 1.52s WALL ( 9384 calls) cegterg:upda : 1.03s CPU 1.12s WALL ( 9384 calls) cegterg:last : 0.62s CPU 0.59s WALL ( 1768 calls) cdiaghg:chol : 1.27s CPU 1.30s WALL ( 9740 calls) cdiaghg:inve : 0.43s CPU 0.41s WALL ( 9740 calls) cdiaghg:para : 1.70s CPU 1.69s WALL ( 19480 calls) Called by h_psi: h_psi:vloc : 22.57s CPU 23.21s WALL ( 10366 calls) h_psi:vnl : 4.14s CPU 4.12s WALL ( 10366 calls) add_vuspsi : 2.29s CPU 2.29s WALL ( 10366 calls) General routines calbec : 1.82s CPU 1.80s WALL ( 10366 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 20.38s CPU 21.05s WALL ( 523340 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.07s WALL ( 712 calls) Parallel routines fft_scatter : 9.50s CPU 10.17s WALL ( 523363 calls) PWSCF : 1m 5.74s CPU 1m16.30s WALL This run was terminated on: 18:31:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=