Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:42 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: ./Sn.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 6 613 413 66 Max 29 23 7 619 429 69 Sum 1039 805 241 22219 15065 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.7765 a.u. unit-cell volume = 332.5357 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.776505 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 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= 363 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027548 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027548 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027548 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027548 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027548 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027548 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027548 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027548 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027548 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027548 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027548 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027548 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027548 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027548 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027548 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027548 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027548 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027548 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027548 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027548 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027548 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027548 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027548 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027548 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027548 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027548 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027548 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027548 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027548 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027548 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027548 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027548 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027548 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027548 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027548 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027548 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027548 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027548 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027548 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027548 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027548 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027548 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027548 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027548 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027548 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027548 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027548 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027548 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027548 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027548 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027548 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027548 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027548 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027548 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027548 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027548 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027548 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027548 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027548 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027548 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027548 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027548 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027548 k( 84) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027548 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027548 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027548 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027548 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027548 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027548 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027548 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027548 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027548 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027548 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027548 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027548 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027548 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027548 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027548 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027548 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027548 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027548 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027548 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027548 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027548 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027548 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027548 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027548 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027548 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027548 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027548 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027548 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027548 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027548 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027548 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027548 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027548 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027548 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027548 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027548 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027548 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027548 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027548 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027548 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027548 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027548 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027548 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027548 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027548 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027548 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027548 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027548 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027548 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027548 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027548 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027548 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027548 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027548 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027548 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027548 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027548 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027548 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027548 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027548 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027548 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027548 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027548 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027548 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027548 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027548 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027548 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027548 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027548 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027548 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027548 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027548 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027548 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027548 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027548 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027548 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027548 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027548 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027548 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027548 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027548 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027548 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027548 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027548 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027548 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027548 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027548 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027548 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027548 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027548 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027548 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027548 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027548 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027548 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027548 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027548 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027548 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027548 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027548 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027548 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027548 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027548 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027548 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027548 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027548 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027548 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027548 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027548 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027548 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027548 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027548 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027548 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027548 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027548 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027548 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027548 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027548 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027548 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027548 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027548 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027548 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027548 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 213) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027548 k( 214) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027548 k( 215) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027548 k( 216) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027548 k( 217) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027548 k( 218) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027548 k( 219) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027548 k( 220) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027548 k( 221) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027548 k( 222) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027548 k( 223) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027548 k( 224) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027548 k( 225) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027548 k( 226) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027548 k( 227) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027548 k( 228) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027548 k( 229) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027548 k( 230) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027548 k( 231) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027548 k( 232) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027548 k( 233) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027548 k( 234) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027548 k( 235) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027548 k( 236) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027548 k( 237) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027548 k( 238) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027548 k( 239) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027548 k( 240) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027548 k( 241) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027548 k( 242) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027548 k( 243) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027548 k( 244) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027548 k( 245) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027548 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 247) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 248) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027548 k( 249) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027548 k( 250) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027548 k( 251) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027548 k( 252) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027548 k( 253) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027548 k( 254) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027548 k( 255) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027548 k( 256) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027548 k( 257) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027548 k( 258) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027548 k( 259) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027548 k( 260) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027548 k( 261) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027548 k( 262) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027548 k( 263) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027548 k( 264) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027548 k( 265) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027548 k( 266) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027548 k( 267) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027548 k( 268) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027548 k( 269) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027548 k( 270) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027548 k( 271) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027548 k( 272) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027548 k( 273) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027548 k( 274) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027548 k( 275) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027548 k( 276) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027548 k( 277) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027548 k( 278) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027548 k( 279) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027548 k( 280) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027548 k( 281) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027548 k( 282) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027548 k( 283) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027548 k( 284) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027548 k( 285) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027548 k( 286) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027548 k( 287) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027548 k( 288) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027548 k( 289) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027548 k( 290) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027548 k( 291) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027548 k( 292) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027548 k( 293) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027548 k( 294) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027548 k( 295) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027548 k( 296) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027548 k( 297) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027548 k( 298) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027548 k( 299) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027548 k( 300) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027548 k( 301) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027548 k( 302) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027548 k( 303) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027548 k( 304) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027548 k( 305) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027548 k( 306) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027548 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 308) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 309) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027548 k( 310) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027548 k( 311) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027548 k( 312) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027548 k( 313) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027548 k( 314) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027548 k( 315) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027548 k( 316) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027548 k( 317) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027548 k( 318) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027548 k( 319) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027548 k( 320) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027548 k( 321) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027548 k( 322) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027548 k( 323) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027548 k( 324) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027548 k( 325) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027548 k( 326) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027548 k( 327) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027548 k( 328) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027548 k( 329) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027548 k( 330) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027548 k( 331) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027548 k( 332) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027548 k( 333) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027548 k( 334) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027548 k( 335) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027548 k( 336) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027548 k( 337) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027548 k( 338) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027548 k( 339) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027548 k( 340) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027548 k( 341) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027548 k( 342) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 343) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 344) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027548 k( 345) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027548 k( 346) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027548 k( 347) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027548 k( 348) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027548 k( 349) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027548 k( 350) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027548 k( 351) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027548 k( 352) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027548 k( 353) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027548 k( 354) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027548 k( 355) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027548 k( 356) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027548 k( 357) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027548 k( 358) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027548 k( 359) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027548 k( 360) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027548 k( 361) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027548 k( 362) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027548 k( 363) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0000000 0.1481482), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0027548 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0027548 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0027548 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0027548 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0027548 k( 24) = ( 0.2129630 -0.0000000 0.2129630), wk = 0.0027548 k( 25) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027548 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027548 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027548 k( 28) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0027548 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0027548 k( 30) = ( 0.2685185 -0.0000000 0.2685185), wk = 0.0027548 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0027548 k( 32) = ( 0.2870370 -0.0000000 0.2870370), wk = 0.0027548 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0027548 k( 34) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0027548 k( 35) = ( 0.3148148 -0.0000000 0.3148148), wk = 0.0027548 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0027548 k( 37) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0027548 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0027548 k( 39) = ( 0.3518519 -0.0000000 0.3518519), wk = 0.0027548 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0027548 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0027548 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0027548 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027548 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0027548 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0027548 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0027548 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0027548 k( 48) = ( 0.4351852 -0.0000000 0.4351852), wk = 0.0027548 k( 49) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027548 k( 50) = ( 0.4537037 -0.0000000 0.4537037), wk = 0.0027548 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027548 k( 52) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0027548 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027548 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0027548 k( 55) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 k( 56) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027548 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027548 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027548 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027548 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027548 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027548 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027548 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027548 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027548 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027548 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027548 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027548 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027548 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027548 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027548 k( 72) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0027548 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027548 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027548 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027548 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027548 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027548 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027548 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027548 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027548 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027548 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027548 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027548 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027548 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027548 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027548 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027548 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027548 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027548 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027548 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027548 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027548 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027548 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027548 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027548 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027548 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027548 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027548 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027548 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027548 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027548 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027548 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027548 k( 108) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027548 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027548 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027548 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027548 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027548 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027548 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027548 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027548 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027548 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027548 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027548 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027548 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027548 k( 121) = ( 0.2715517 0.2715517 0.5431035), wk = 0.0027548 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027548 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027548 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027548 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027548 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027548 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027548 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027548 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027548 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027548 k( 131) = ( 0.2068966 0.2068966 0.4137931), wk = 0.0027548 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027548 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027548 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027548 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027548 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027548 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027548 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027548 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027548 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027548 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027548 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027548 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027548 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027548 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027548 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027548 k( 147) = ( 0.1034483 0.1034483 0.2068966), wk = 0.0027548 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027548 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027548 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027548 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027548 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027548 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027548 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027548 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027548 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027548 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027548 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027548 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027548 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027548 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027548 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027548 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027548 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027548 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027548 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027548 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027548 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027548 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027548 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027548 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027548 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027548 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027548 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027548 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027548 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027548 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027548 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027548 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027548 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027548 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027548 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027548 k( 186) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027548 k( 187) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0027548 k( 188) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027548 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027548 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027548 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027548 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027548 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027548 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027548 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027548 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027548 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027548 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027548 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027548 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027548 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027548 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027548 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027548 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027548 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027548 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027548 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027548 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027548 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027548 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027548 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 213) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027548 k( 214) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027548 k( 215) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027548 k( 216) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027548 k( 217) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027548 k( 218) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027548 k( 219) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027548 k( 220) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027548 k( 221) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027548 k( 222) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027548 k( 223) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027548 k( 224) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027548 k( 225) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027548 k( 226) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027548 k( 227) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027548 k( 228) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027548 k( 229) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027548 k( 230) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027548 k( 231) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027548 k( 232) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027548 k( 233) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027548 k( 234) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027548 k( 235) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027548 k( 236) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027548 k( 237) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027548 k( 238) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027548 k( 239) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027548 k( 240) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027548 k( 241) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027548 k( 242) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027548 k( 243) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027548 k( 244) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027548 k( 245) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027548 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 247) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 248) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027548 k( 249) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027548 k( 250) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027548 k( 251) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027548 k( 252) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027548 k( 253) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027548 k( 254) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027548 k( 255) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027548 k( 256) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027548 k( 257) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027548 k( 258) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027548 k( 259) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027548 k( 260) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027548 k( 261) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027548 k( 262) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027548 k( 263) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027548 k( 264) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027548 k( 265) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027548 k( 266) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027548 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 268) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 269) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027548 k( 270) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027548 k( 271) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027548 k( 272) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027548 k( 273) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027548 k( 274) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027548 k( 275) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027548 k( 276) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027548 k( 277) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027548 k( 278) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027548 k( 279) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027548 k( 280) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027548 k( 281) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027548 k( 282) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027548 k( 283) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0027548 k( 284) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027548 k( 285) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027548 k( 286) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027548 k( 287) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027548 k( 288) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027548 k( 289) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027548 k( 290) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027548 k( 291) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027548 k( 292) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027548 k( 293) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027548 k( 294) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027548 k( 295) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027548 k( 296) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027548 k( 297) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027548 k( 298) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027548 k( 299) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027548 k( 300) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027548 k( 301) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027548 k( 302) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027548 k( 303) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027548 k( 304) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027548 k( 305) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027548 k( 306) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027548 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 308) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 309) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027548 k( 310) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027548 k( 311) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027548 k( 312) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027548 k( 313) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027548 k( 314) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027548 k( 315) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027548 k( 316) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027548 k( 317) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027548 k( 318) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027548 k( 319) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027548 k( 320) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027548 k( 321) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027548 k( 322) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027548 k( 323) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027548 k( 324) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027548 k( 325) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027548 k( 326) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027548 k( 327) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027548 k( 328) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027548 k( 329) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027548 k( 330) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027548 k( 331) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027548 k( 332) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027548 k( 333) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027548 k( 334) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027548 k( 335) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027548 k( 336) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027548 k( 337) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027548 k( 338) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027548 k( 339) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027548 k( 340) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027548 k( 341) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027548 k( 342) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 343) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 344) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027548 k( 345) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027548 k( 346) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027548 k( 347) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027548 k( 348) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027548 k( 349) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027548 k( 350) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027548 k( 351) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027548 k( 352) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027548 k( 353) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027548 k( 354) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027548 k( 355) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027548 k( 356) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027548 k( 357) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027548 k( 358) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027548 k( 359) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027548 k( 360) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027548 k( 361) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027548 k( 362) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027548 k( 363) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027548 Dense grid: 22219 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 108, 22) NL pseudopotentials 0.03 Mb ( 54, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 619) G-vector shells 0.00 Mb ( 209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 108, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Sn.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.4 secs Computing kpt #: 14 total cpu time spent up to now is 2.5 secs Computing kpt #: 15 total cpu time spent up to now is 2.6 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 3.0 secs Computing kpt #: 21 total cpu time spent up to now is 3.1 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.3 secs Computing kpt #: 25 total cpu time spent up to now is 3.4 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up 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spent up to now is 5.0 secs Computing kpt #: 49 total cpu time spent up to now is 5.0 secs Computing kpt #: 50 total cpu time spent up to now is 5.1 secs Computing kpt #: 51 total cpu time spent up to now is 5.1 secs Computing kpt #: 52 total cpu time spent up to now is 5.2 secs Computing kpt #: 53 total cpu time spent up to now is 5.3 secs Computing kpt #: 54 total cpu time spent up to now is 5.3 secs Computing kpt #: 55 total cpu time spent up to now is 5.4 secs Computing kpt #: 56 total cpu time spent up to now is 5.4 secs Computing kpt #: 57 total cpu time spent up to now is 5.5 secs Computing kpt #: 58 total cpu time spent up to now is 5.6 secs Computing kpt #: 59 total cpu time spent up to now is 5.6 secs Computing kpt #: 60 total cpu time spent up to now is 5.7 secs Computing kpt #: 61 total cpu time spent up to now is 5.7 secs Computing kpt #: 62 total cpu time spent up to now is 5.8 secs Computing kpt #: 63 total cpu time spent up to now is 5.9 secs Computing kpt #: 64 total cpu time spent up to now is 5.9 secs Computing kpt #: 65 total cpu time spent up to now is 6.0 secs Computing kpt #: 66 total cpu time spent up to now is 6.0 secs Computing kpt #: 67 total cpu time spent up to now is 6.1 secs Computing kpt #: 68 total cpu time spent up to now is 6.2 secs Computing kpt #: 69 total cpu time spent up to now is 6.2 secs Computing kpt #: 70 total cpu time spent up to now is 6.3 secs Computing kpt #: 71 total cpu time spent up to now is 6.4 secs Computing kpt #: 72 total cpu time spent up to now is 6.4 secs Computing kpt #: 73 total cpu time spent up to now is 6.5 secs Computing kpt #: 74 total cpu time spent up to now is 6.5 secs Computing kpt #: 75 total cpu time spent up to now is 6.6 secs Computing kpt #: 76 total cpu time spent up to now is 6.7 secs Computing kpt #: 77 total cpu time spent up to now is 6.7 secs Computing kpt #: 78 total cpu time spent up to now is 6.8 secs Computing kpt #: 79 total cpu time spent up to now is 6.9 secs Computing kpt #: 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kpt #: 96 total cpu time spent up to now is 8.1 secs Computing kpt #: 97 total cpu time spent up to now is 8.2 secs Computing kpt #: 98 total cpu time spent up to now is 8.3 secs Computing kpt #: 99 total cpu time spent up to now is 8.4 secs Computing kpt #: 100 total cpu time spent up to now is 8.4 secs Computing kpt #: 101 total cpu time spent up to now is 8.5 secs Computing kpt #: 102 total cpu time spent up to now is 8.6 secs Computing kpt #: 103 total cpu time spent up to now is 8.6 secs Computing kpt #: 104 total cpu time spent up to now is 8.7 secs Computing kpt #: 105 total cpu time spent up to now is 8.8 secs Computing kpt #: 106 total cpu time spent up to now is 8.8 secs Computing kpt #: 107 total cpu time spent up to now is 8.9 secs Computing kpt #: 108 total cpu time spent up to now is 9.0 secs Computing kpt #: 109 total cpu time spent up to now is 9.0 secs Computing kpt #: 110 total cpu time spent up to now is 9.1 secs Computing kpt #: 111 total cpu time spent up to now is 9.2 secs Computing kpt #: 112 total cpu time spent up to now is 9.3 secs Computing kpt #: 113 total cpu time spent up to now is 9.4 secs Computing kpt #: 114 total cpu time spent up to now is 9.5 secs Computing kpt #: 115 total cpu time spent up to now is 9.6 secs Computing kpt #: 116 total cpu time spent up to now is 9.7 secs Computing kpt #: 117 total cpu time spent up to now is 9.8 secs Computing kpt #: 118 total cpu time spent up to now is 9.9 secs Computing kpt #: 119 total cpu time spent up to now is 10.0 secs Computing kpt #: 120 total cpu time spent up to now is 10.1 secs Computing kpt #: 121 total cpu time spent up to now is 10.2 secs Computing kpt #: 122 total cpu time spent up to now is 10.3 secs Computing kpt #: 123 total cpu time spent up to now is 10.4 secs Computing kpt #: 124 total cpu time spent up to now is 10.5 secs Computing kpt #: 125 total cpu time spent up to now is 10.6 secs Computing kpt #: 126 total cpu time spent up to now is 10.6 secs Computing kpt #: 127 total cpu time spent up to now is 10.7 secs Computing kpt #: 128 total cpu time spent up to now is 10.8 secs Computing kpt #: 129 total cpu time spent up to now is 10.9 secs Computing kpt #: 130 total cpu time spent up to now is 11.0 secs Computing kpt #: 131 total cpu time spent up to now is 11.1 secs Computing kpt #: 132 total cpu time spent up to now is 11.1 secs Computing kpt #: 133 total cpu time spent up to now is 11.2 secs Computing kpt #: 134 total cpu time spent up to now is 11.3 secs Computing kpt #: 135 total cpu time spent up to now is 11.4 secs Computing kpt #: 136 total cpu time spent up to now is 11.5 secs Computing kpt #: 137 total cpu time spent up to now is 11.6 secs Computing kpt #: 138 total cpu time spent up to now is 11.6 secs Computing kpt #: 139 total cpu time spent up to now is 11.7 secs Computing kpt #: 140 total cpu time spent up to now is 11.8 secs Computing kpt #: 141 total cpu time spent up to now is 11.9 secs Computing kpt #: 142 total cpu time spent up 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Computing kpt #: 158 total cpu time spent up to now is 13.3 secs Computing kpt #: 159 total cpu time spent up to now is 13.4 secs Computing kpt #: 160 total cpu time spent up to now is 13.5 secs Computing kpt #: 161 total cpu time spent up to now is 13.6 secs Computing kpt #: 162 total cpu time spent up to now is 13.9 secs Computing kpt #: 163 total cpu time spent up to now is 14.0 secs Computing kpt #: 164 total cpu time spent up to now is 14.1 secs Computing kpt #: 165 total cpu time spent up to now is 14.2 secs Computing kpt #: 166 total cpu time spent up to now is 14.3 secs Computing kpt #: 167 total cpu time spent up to now is 14.4 secs Computing kpt #: 168 total cpu time spent up to now is 14.5 secs Computing kpt #: 169 total cpu time spent up to now is 14.6 secs Computing kpt #: 170 total cpu time spent up to now is 14.7 secs Computing kpt #: 171 total cpu time spent up to now is 14.8 secs Computing kpt #: 172 total cpu time spent up to now is 14.8 secs Computing kpt #: 173 total cpu time spent up to now is 14.9 secs Computing kpt #: 174 total cpu time spent up to now is 15.0 secs Computing kpt #: 175 total cpu time spent up to now is 15.1 secs Computing kpt #: 176 total cpu time spent up to now is 15.2 secs Computing kpt #: 177 total cpu time spent up to now is 15.3 secs Computing kpt #: 178 total cpu time spent up to now is 15.4 secs Computing kpt #: 179 total cpu time spent up to now is 15.5 secs Computing kpt #: 180 total cpu time spent up to now is 15.6 secs Computing kpt #: 181 total cpu time spent up to now is 15.8 secs Computing kpt #: 182 total cpu time spent up to now is 16.0 secs Computing kpt #: 183 total cpu time spent up to now is 16.2 secs Computing kpt #: 184 total cpu time spent up to now is 16.3 secs Computing kpt #: 185 total cpu time spent up to now is 16.5 secs Computing kpt #: 186 total cpu time spent up to now is 16.6 secs Computing kpt #: 187 total cpu time spent up to now is 16.7 secs Computing kpt #: 188 total cpu time spent up 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Computing kpt #: 204 total cpu time spent up to now is 18.2 secs Computing kpt #: 205 total cpu time spent up to now is 18.2 secs Computing kpt #: 206 total cpu time spent up to now is 18.3 secs Computing kpt #: 207 total cpu time spent up to now is 18.4 secs Computing kpt #: 208 total cpu time spent up to now is 18.5 secs Computing kpt #: 209 total cpu time spent up to now is 18.6 secs Computing kpt #: 210 total cpu time spent up to now is 18.7 secs Computing kpt #: 211 total cpu time spent up to now is 18.8 secs Computing kpt #: 212 total cpu time spent up to now is 18.9 secs Computing kpt #: 213 total cpu time spent up to now is 19.0 secs Computing kpt #: 214 total cpu time spent up to now is 19.1 secs Computing kpt #: 215 total cpu time spent up to now is 19.1 secs Computing kpt #: 216 total cpu time spent up to now is 19.2 secs Computing kpt #: 217 total cpu time spent up to now is 19.3 secs Computing kpt #: 218 total cpu time spent up to now is 19.4 secs Computing kpt #: 219 total cpu time spent up to now is 19.5 secs Computing kpt #: 220 total cpu time spent up to now is 19.5 secs Computing kpt #: 221 total cpu time spent up to now is 19.6 secs Computing kpt #: 222 total cpu time spent up to now is 19.7 secs Computing kpt #: 223 total cpu time spent up to now is 19.8 secs Computing kpt #: 224 total cpu time spent up to now is 19.9 secs Computing kpt #: 225 total cpu time spent up to now is 19.9 secs Computing kpt #: 226 total cpu time spent up to now is 20.0 secs Computing kpt #: 227 total cpu time spent up to now is 20.1 secs Computing kpt #: 228 total cpu time spent up to now is 20.2 secs Computing kpt #: 229 total cpu time spent up to now is 20.2 secs Computing kpt #: 230 total cpu time spent up to now is 20.3 secs Computing kpt #: 231 total cpu time spent up to now is 20.4 secs Computing kpt #: 232 total cpu time spent up to now is 20.5 secs Computing kpt #: 233 total cpu time spent up to now is 20.6 secs Computing kpt #: 234 total cpu time spent up to now is 20.6 secs Computing kpt #: 235 total cpu time spent up to now is 20.7 secs Computing kpt #: 236 total cpu time spent up to now is 20.8 secs Computing kpt #: 237 total cpu time spent up to now is 20.9 secs Computing kpt #: 238 total cpu time spent up to now is 21.0 secs Computing kpt #: 239 total cpu time spent up to now is 21.0 secs Computing kpt #: 240 total cpu time spent up to now is 21.1 secs Computing kpt #: 241 total cpu time spent up to now is 21.2 secs Computing kpt #: 242 total cpu time spent up to now is 21.3 secs Computing kpt #: 243 total cpu time spent up to now is 21.3 secs Computing kpt #: 244 total cpu time spent up to now is 21.4 secs Computing kpt #: 245 total cpu time spent up to now is 21.5 secs Computing kpt #: 246 total cpu time spent up to now is 21.5 secs Computing kpt #: 247 total cpu time spent up to now is 21.6 secs Computing kpt #: 248 total cpu time spent up to now is 21.7 secs Computing kpt #: 249 total cpu time spent up to now is 21.7 secs Computing kpt #: 250 total cpu time spent up to now is 21.8 secs Computing kpt #: 251 total cpu time spent up to now is 21.9 secs Computing kpt #: 252 total cpu time spent up to now is 21.9 secs Computing kpt #: 253 total cpu time spent up to now is 22.0 secs Computing kpt #: 254 total cpu time spent up to now is 22.1 secs Computing kpt #: 255 total cpu time spent up to now is 22.2 secs Computing kpt #: 256 total cpu time spent up to now is 22.2 secs Computing kpt #: 257 total cpu time spent up to now is 22.3 secs Computing kpt #: 258 total cpu time spent up to now is 22.4 secs Computing kpt #: 259 total cpu time spent up to now is 22.4 secs Computing kpt #: 260 total cpu time spent up to now is 22.5 secs Computing kpt #: 261 total cpu time spent up to now is 22.6 secs Computing kpt #: 262 total cpu time spent up to now is 22.7 secs Computing kpt #: 263 total cpu time spent up to now is 22.7 secs Computing kpt #: 264 total cpu time spent up to now is 22.8 secs Computing kpt #: 265 total cpu time spent up to now is 22.9 secs Computing kpt #: 266 total cpu time spent up to now is 23.0 secs Computing kpt #: 267 total cpu time spent up to now is 23.1 secs Computing kpt #: 268 total cpu time spent up to now is 23.1 secs Computing kpt #: 269 total cpu time spent up to now is 23.2 secs Computing kpt #: 270 total cpu time spent up to now is 23.3 secs Computing kpt #: 271 total cpu time spent up to now is 23.4 secs Computing kpt #: 272 total cpu time spent up to now is 23.5 secs Computing kpt #: 273 total cpu time spent up to now is 23.6 secs Computing kpt #: 274 total cpu time spent up to now is 23.6 secs Computing kpt #: 275 total cpu time spent up to now is 23.7 secs Computing kpt #: 276 total cpu time spent up to now is 23.8 secs Computing kpt #: 277 total cpu time spent up to now is 23.9 secs Computing kpt #: 278 total cpu time spent up to now is 23.9 secs Computing kpt #: 279 total cpu time spent up to now is 24.0 secs Computing kpt #: 280 total cpu time spent up to now is 24.1 secs Computing kpt #: 281 total cpu time spent up to now is 24.2 secs Computing kpt #: 282 total cpu time spent up to now is 24.2 secs Computing kpt #: 283 total cpu time spent up to now is 24.3 secs Computing kpt #: 284 total cpu time spent up to now is 24.4 secs Computing kpt #: 285 total cpu time spent up to now is 24.4 secs Computing kpt #: 286 total cpu time spent up to now is 24.5 secs Computing kpt #: 287 total cpu time spent up to now is 24.6 secs Computing kpt #: 288 total cpu time spent up to now is 24.7 secs Computing kpt #: 289 total cpu time spent up to now is 24.7 secs Computing kpt #: 290 total cpu time spent up to now is 24.8 secs Computing kpt #: 291 total cpu time spent up to now is 24.9 secs Computing kpt #: 292 total cpu time spent up to now is 24.9 secs Computing kpt #: 293 total cpu time spent up to now is 25.0 secs Computing kpt #: 294 total cpu time spent up to now is 25.1 secs Computing kpt #: 295 total cpu time spent up to now is 25.2 secs Computing kpt #: 296 total cpu time spent up to now is 25.2 secs Computing kpt #: 297 total cpu time spent up to now is 25.3 secs Computing kpt #: 298 total cpu time spent up to now is 25.4 secs Computing kpt #: 299 total cpu time spent up to now is 25.5 secs Computing kpt #: 300 total cpu time spent up to now is 25.6 secs Computing kpt #: 301 total cpu time spent up to now is 25.6 secs Computing kpt #: 302 total cpu time spent up to now is 25.7 secs Computing kpt #: 303 total cpu time spent up to now is 25.8 secs Computing kpt #: 304 total cpu time spent up to now is 25.9 secs Computing kpt #: 305 total cpu time spent up to now is 26.0 secs Computing kpt #: 306 total cpu time spent up to now is 26.1 secs Computing kpt #: 307 total cpu time spent up to now is 26.1 secs Computing kpt #: 308 total cpu time spent up to now is 26.2 secs Computing kpt #: 309 total cpu time spent up to now is 26.3 secs Computing kpt #: 310 total cpu time spent up to now is 26.4 secs Computing kpt #: 311 total cpu time spent up to now is 26.5 secs Computing kpt #: 312 total cpu time spent up to now is 26.6 secs Computing kpt #: 313 total cpu time spent up to now is 26.6 secs Computing kpt #: 314 total cpu time spent up to now is 26.7 secs Computing kpt #: 315 total cpu time spent up to now is 26.8 secs Computing kpt #: 316 total cpu time spent up to now is 26.9 secs Computing kpt #: 317 total cpu time spent up to now is 27.0 secs Computing kpt #: 318 total cpu time spent up to now is 27.1 secs Computing kpt #: 319 total cpu time spent up to now is 27.1 secs Computing kpt #: 320 total cpu time spent up to now is 27.2 secs Computing kpt #: 321 total cpu time spent up to now is 27.3 secs Computing kpt #: 322 total cpu time spent up to now is 27.4 secs Computing kpt #: 323 total cpu time spent up to now is 27.4 secs Computing kpt #: 324 total cpu time spent up to now is 27.5 secs Computing kpt #: 325 total cpu time spent up to now is 27.6 secs Computing kpt #: 326 total cpu time spent up to now is 27.7 secs Computing kpt #: 327 total cpu time spent up to now is 27.8 secs Computing kpt #: 328 total cpu time spent up to now is 27.8 secs Computing kpt #: 329 total cpu time spent up to now is 27.9 secs Computing kpt #: 330 total cpu time spent up to now is 28.0 secs Computing kpt #: 331 total cpu time spent up to now is 28.1 secs Computing kpt #: 332 total cpu time spent up to now is 28.1 secs Computing kpt #: 333 total cpu time spent up to now is 28.2 secs Computing kpt #: 334 total cpu time spent up to now is 28.3 secs Computing kpt #: 335 total cpu time spent up to now is 28.4 secs Computing kpt #: 336 total cpu time spent up to now is 28.5 secs Computing kpt #: 337 total cpu time spent up to now is 28.5 secs Computing kpt #: 338 total cpu time spent up to now is 28.6 secs Computing kpt #: 339 total cpu time spent up to now is 28.7 secs Computing kpt #: 340 total cpu time spent up to now is 28.8 secs Computing kpt #: 341 total cpu time spent up to now is 28.8 secs Computing kpt #: 342 total cpu time spent up to now is 28.9 secs Computing kpt #: 343 total cpu time spent up to now is 29.0 secs Computing kpt #: 344 total cpu time spent up to now is 29.0 secs Computing kpt #: 345 total cpu time spent up to now is 29.1 secs Computing kpt #: 346 total cpu time spent up to now is 29.2 secs Computing kpt #: 347 total cpu time spent up to now is 29.2 secs Computing kpt #: 348 total cpu time spent up to now is 29.3 secs Computing kpt #: 349 total cpu time spent up to now is 29.3 secs Computing kpt #: 350 total cpu time spent up to now is 29.4 secs Computing kpt #: 351 total cpu time spent up to now is 29.5 secs Computing kpt #: 352 total cpu time spent up to now is 29.5 secs Computing kpt #: 353 total cpu time spent up to now is 29.6 secs Computing kpt #: 354 total cpu time spent up to now is 29.6 secs Computing kpt #: 355 total cpu time spent up to now is 29.7 secs Computing kpt #: 356 total cpu time spent up to now is 29.8 secs Computing kpt #: 357 total cpu time spent up to now is 29.8 secs Computing kpt #: 358 total cpu time spent up to now is 29.9 secs Computing kpt #: 359 total cpu time spent up to now is 29.9 secs Computing kpt #: 360 total cpu time spent up to now is 30.0 secs Computing kpt #: 361 total cpu time spent up to now is 30.1 secs Computing kpt #: 362 total cpu time spent up to now is 30.1 secs Computing kpt #: 363 total cpu time spent up to now is 30.2 secs ethr = 7.14E-08, avg # of iterations = 14.1 total cpu time spent up to now is 30.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9582 -16.9582 -16.9530 -16.9530 -16.9530 -16.9530 -3.7945 -3.7945 7.4746 7.4746 8.2991 8.2991 8.2991 8.2991 11.3853 11.3853 13.1734 13.1734 k = 0.0093-0.0053 0.0076 ( 1873 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7933 -3.7933 7.4701 7.4701 8.2912 8.2912 8.2952 8.2952 11.3952 11.3952 13.1503 13.1503 k = 0.0185-0.0107 0.0151 ( 1865 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7895 -3.7895 7.4566 7.4566 8.2679 8.2679 8.2834 8.2834 11.4247 11.4247 13.0754 13.0754 k = 0.0278-0.0160 0.0227 ( 1869 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7831 -3.7831 7.4341 7.4341 8.2303 8.2303 8.2640 8.2640 11.4727 11.4727 12.9700 12.9700 k = 0.0370-0.0214 0.0302 ( 1869 PWs) bands (ev): -17.9948 -17.9948 -17.9947 -17.9947 -16.9580 -16.9580 -16.9530 -16.9530 -16.9529 -16.9529 -3.7743 -3.7743 7.4028 7.4028 8.1799 8.1799 8.2372 8.2372 11.5373 11.5373 12.8511 12.8511 k = 0.0463-0.0267 0.0378 ( 1869 PWs) bands (ev): -17.9947 -17.9947 -17.9946 -17.9946 -16.9579 -16.9579 -16.9529 -16.9529 -16.9529 -16.9529 -3.7629 -3.7629 7.3627 7.3627 8.1186 8.1186 8.2035 8.2035 11.6165 11.6165 12.7265 12.7265 k = 0.0556-0.0321 0.0454 ( 1869 PWs) bands (ev): -17.9947 -17.9947 -17.9946 -17.9946 -16.9578 -16.9578 -16.9529 -16.9529 -16.9528 -16.9528 -3.7490 -3.7490 7.3141 7.3141 8.0485 8.0485 8.1634 8.1634 11.7078 11.7078 12.5998 12.5998 k = 0.0648-0.0374 0.0529 ( 1868 PWs) bands (ev): -17.9947 -17.9947 -17.9945 -17.9945 -16.9577 -16.9577 -16.9529 -16.9529 -16.9527 -16.9527 -3.7326 -3.7326 7.2571 7.2571 7.9715 7.9715 8.1175 8.1175 11.8086 11.8086 12.4728 12.4728 k = 0.0741-0.0428 0.0605 ( 1868 PWs) bands (ev): -17.9946 -17.9946 -17.9944 -17.9944 -16.9576 -16.9576 -16.9528 -16.9528 -16.9526 -16.9526 -3.7137 -3.7137 7.1919 7.1919 7.8895 7.8895 8.0662 8.0662 11.9160 11.9160 12.3468 12.3468 k = 0.0833-0.0481 0.0680 ( 1868 PWs) bands (ev): -17.9946 -17.9946 -17.9942 -17.9942 -16.9574 -16.9574 -16.9528 -16.9528 -16.9525 -16.9525 -3.6923 -3.6923 7.1188 7.1188 7.8042 7.8042 8.0102 8.0102 12.0265 12.0265 12.2222 12.2222 k = 0.0926-0.0535 0.0756 ( 1868 PWs) bands (ev): -17.9945 -17.9945 -17.9941 -17.9941 -16.9573 -16.9573 -16.9527 -16.9527 -16.9524 -16.9524 -3.6684 -3.6684 7.0382 7.0382 7.7168 7.7168 7.9501 7.9501 12.0996 12.0996 12.1363 12.1363 k = 0.1019-0.0588 0.0832 ( 1860 PWs) bands (ev): -17.9944 -17.9944 -17.9940 -17.9940 -16.9571 -16.9571 -16.9526 -16.9526 -16.9522 -16.9522 -3.6421 -3.6421 6.9504 6.9504 7.6286 7.6286 7.8864 7.8864 11.9791 11.9791 12.2399 12.2399 k = 0.1111-0.0642 0.0907 ( 1864 PWs) bands (ev): -17.9944 -17.9944 -17.9938 -17.9938 -16.9570 -16.9570 -16.9526 -16.9526 -16.9520 -16.9520 -3.6134 -3.6134 6.8561 6.8561 7.5402 7.5402 7.8198 7.8198 11.8610 11.8610 12.3301 12.3301 k = 0.1204-0.0695 0.0983 ( 1864 PWs) bands (ev): -17.9943 -17.9943 -17.9936 -17.9936 -16.9568 -16.9568 -16.9525 -16.9525 -16.9518 -16.9518 -3.5822 -3.5822 6.7557 6.7557 7.4524 7.4524 7.7507 7.7507 11.7453 11.7453 12.3974 12.3974 k = 0.1296-0.0748 0.1058 ( 1876 PWs) bands (ev): -17.9942 -17.9942 -17.9934 -17.9934 -16.9567 -16.9567 -16.9524 -16.9524 -16.9515 -16.9515 -3.5487 -3.5487 6.6499 6.6499 7.3655 7.3655 7.6796 7.6796 11.6321 11.6321 12.4303 12.4303 k = 0.1389-0.0802 0.1134 ( 1876 PWs) bands (ev): -17.9941 -17.9941 -17.9932 -17.9932 -16.9566 -16.9566 -16.9524 -16.9524 -16.9512 -16.9512 -3.5127 -3.5127 6.5394 6.5394 7.2796 7.2796 7.6069 7.6069 11.5216 11.5216 12.4195 12.4195 k = 0.1481-0.0855 0.1210 ( 1876 PWs) bands (ev): -17.9940 -17.9940 -17.9930 -17.9930 -16.9565 -16.9565 -16.9523 -16.9523 -16.9509 -16.9509 -3.4745 -3.4745 6.4248 6.4248 7.1950 7.1950 7.5332 7.5332 11.4137 11.4137 12.3624 12.3624 k = 0.1574-0.0909 0.1285 ( 1876 PWs) bands (ev): -17.9939 -17.9939 -17.9928 -17.9928 -16.9564 -16.9564 -16.9522 -16.9522 -16.9506 -16.9506 -3.4339 -3.4339 6.3068 6.3068 7.1117 7.1117 7.4587 7.4587 11.3085 11.3085 12.2652 12.2652 k = 0.1667-0.0962 0.1361 ( 1876 PWs) bands (ev): -17.9938 -17.9938 -17.9926 -17.9926 -16.9563 -16.9563 -16.9521 -16.9521 -16.9502 -16.9502 -3.3911 -3.3911 6.1859 6.1859 7.0298 7.0298 7.3838 7.3838 11.2060 11.2060 12.1385 12.1385 k = 0.1759-0.1016 0.1436 ( 1868 PWs) bands (ev): -17.9937 -17.9937 -17.9924 -17.9924 -16.9562 -16.9562 -16.9520 -16.9520 -16.9498 -16.9498 -3.3460 -3.3460 6.0625 6.0625 6.9493 6.9493 7.3087 7.3087 11.1063 11.1063 11.9926 11.9926 k = 0.1852-0.1069 0.1512 ( 1868 PWs) bands (ev): -17.9936 -17.9936 -17.9922 -17.9922 -16.9561 -16.9561 -16.9519 -16.9519 -16.9494 -16.9494 -3.2988 -3.2988 5.9372 5.9372 6.8701 6.8701 7.2339 7.2339 11.0093 11.0093 11.8351 11.8351 k = 0.1944-0.1123 0.1588 ( 1868 PWs) bands (ev): -17.9935 -17.9935 -17.9919 -17.9919 -16.9560 -16.9560 -16.9518 -16.9518 -16.9490 -16.9490 -3.2494 -3.2494 5.8103 5.8103 6.7925 6.7925 7.1596 7.1596 10.9152 10.9152 11.6714 11.6714 k = 0.2037-0.1176 0.1663 ( 1868 PWs) bands (ev): -17.9934 -17.9934 -17.9917 -17.9917 -16.9560 -16.9560 -16.9517 -16.9517 -16.9485 -16.9485 -3.1979 -3.1979 5.6822 5.6822 6.7163 6.7163 7.0859 7.0859 10.8238 10.8238 11.5051 11.5051 k = 0.2130-0.1230 0.1739 ( 1868 PWs) bands (ev): -17.9933 -17.9933 -17.9915 -17.9915 -16.9559 -16.9559 -16.9516 -16.9516 -16.9480 -16.9480 -3.1444 -3.1444 5.5531 5.5531 6.6417 6.6417 7.0130 7.0130 10.7352 10.7352 11.3385 11.3385 k = 0.2222-0.1283 0.1814 ( 1868 PWs) bands (ev): -17.9931 -17.9931 -17.9912 -17.9912 -16.9559 -16.9559 -16.9516 -16.9516 -16.9475 -16.9475 -3.0889 -3.0889 5.4233 5.4233 6.5688 6.5688 6.9413 6.9413 10.6494 10.6494 11.1734 11.1734 k = 0.2315-0.1336 0.1890 ( 1876 PWs) bands (ev): -17.9930 -17.9930 -17.9910 -17.9910 -16.9559 -16.9559 -16.9515 -16.9515 -16.9470 -16.9470 -3.0316 -3.0316 5.2930 5.2930 6.4975 6.4975 6.8708 6.8708 10.5664 10.5664 11.0108 11.0108 k = 0.2407-0.1390 0.1966 ( 1876 PWs) bands (ev): -17.9929 -17.9929 -17.9907 -17.9907 -16.9558 -16.9558 -16.9514 -16.9514 -16.9465 -16.9465 -2.9724 -2.9724 5.1625 5.1625 6.4279 6.4279 6.8017 6.8017 10.4862 10.4862 10.8516 10.8516 k = 0.2500-0.1443 0.2041 ( 1876 PWs) bands (ev): -17.9928 -17.9928 -17.9905 -17.9905 -16.9558 -16.9558 -16.9513 -16.9513 -16.9460 -16.9460 -2.9115 -2.9115 5.0318 5.0318 6.3602 6.3602 6.7341 6.7341 10.4088 10.4088 10.6964 10.6964 k = 0.2593-0.1497 0.2117 ( 1876 PWs) bands (ev): -17.9927 -17.9927 -17.9903 -17.9903 -16.9558 -16.9558 -16.9512 -16.9512 -16.9454 -16.9454 -2.8489 -2.8489 4.9013 4.9013 6.2944 6.2944 6.6682 6.6682 10.3342 10.3342 10.5456 10.5456 k = 0.2685-0.1550 0.2192 ( 1876 PWs) bands (ev): -17.9926 -17.9926 -17.9900 -17.9900 -16.9558 -16.9558 -16.9511 -16.9511 -16.9449 -16.9449 -2.7849 -2.7849 4.7711 4.7711 6.2305 6.2305 6.6041 6.6041 10.2625 10.2625 10.3997 10.3997 k = 0.2778-0.1604 0.2268 ( 1868 PWs) bands (ev): -17.9924 -17.9924 -17.9898 -17.9898 -16.9558 -16.9558 -16.9510 -16.9510 -16.9444 -16.9444 -2.7194 -2.7194 4.6414 4.6414 6.1687 6.1687 6.5418 6.5418 10.1936 10.1936 10.2589 10.2589 k = 0.2870-0.1657 0.2344 ( 1860 PWs) bands (ev): -17.9923 -17.9923 -17.9895 -17.9895 -16.9557 -16.9557 -16.9509 -16.9509 -16.9439 -16.9439 -2.6526 -2.6526 4.5124 4.5124 6.1089 6.1089 6.4815 6.4815 10.1234 10.1234 10.1275 10.1275 k = 0.2963-0.1711 0.2419 ( 1868 PWs) bands (ev): -17.9922 -17.9922 -17.9893 -17.9893 -16.9557 -16.9557 -16.9508 -16.9508 -16.9433 -16.9433 -2.5848 -2.5848 4.3844 4.3844 6.0513 6.0513 6.4233 6.4233 9.9933 9.9933 10.0642 10.0642 k = 0.3056-0.1764 0.2495 ( 1868 PWs) bands (ev): -17.9921 -17.9921 -17.9891 -17.9891 -16.9557 -16.9557 -16.9507 -16.9507 -16.9428 -16.9428 -2.5159 -2.5159 4.2574 4.2574 5.9959 5.9959 6.3672 6.3672 9.8688 9.8688 10.0037 10.0037 k = 0.3148-0.1818 0.2570 ( 1868 PWs) bands (ev): -17.9920 -17.9920 -17.9889 -17.9889 -16.9557 -16.9557 -16.9506 -16.9506 -16.9423 -16.9423 -2.4463 -2.4463 4.1318 4.1318 5.9427 5.9427 6.3134 6.3134 9.7501 9.7501 9.9461 9.9461 k = 0.3241-0.1871 0.2646 ( 1868 PWs) bands (ev): -17.9919 -17.9919 -17.9886 -17.9886 -16.9557 -16.9557 -16.9506 -16.9506 -16.9418 -16.9418 -2.3761 -2.3761 4.0079 4.0079 5.8918 5.8918 6.2618 6.2618 9.6370 9.6370 9.8912 9.8912 k = 0.3333-0.1925 0.2722 ( 1864 PWs) bands (ev): -17.9918 -17.9918 -17.9884 -17.9884 -16.9557 -16.9557 -16.9505 -16.9505 -16.9413 -16.9413 -2.3055 -2.3055 3.8859 3.8859 5.8433 5.8433 6.2126 6.2126 9.5298 9.5298 9.8392 9.8392 k = 0.3426-0.1978 0.2797 ( 1872 PWs) bands (ev): -17.9917 -17.9917 -17.9882 -17.9882 -16.9557 -16.9557 -16.9504 -16.9504 -16.9408 -16.9408 -2.2348 -2.2348 3.7661 3.7661 5.7972 5.7972 6.1657 6.1657 9.4285 9.4285 9.7900 9.7900 k = 0.3519-0.2031 0.2873 ( 1872 PWs) bands (ev): -17.9916 -17.9916 -17.9880 -17.9880 -16.9557 -16.9557 -16.9503 -16.9503 -16.9404 -16.9404 -2.1644 -2.1644 3.6489 3.6489 5.7535 5.7535 6.1213 6.1213 9.3331 9.3331 9.7436 9.7436 k = 0.3611-0.2085 0.2948 ( 1864 PWs) bands (ev): -17.9915 -17.9915 -17.9879 -17.9879 -16.9557 -16.9557 -16.9503 -16.9503 -16.9400 -16.9400 -2.0944 -2.0944 3.5347 3.5347 5.7123 5.7123 6.0794 6.0794 9.2435 9.2435 9.7001 9.7001 k = 0.3704-0.2138 0.3024 ( 1868 PWs) bands (ev): -17.9914 -17.9914 -17.9877 -17.9877 -16.9557 -16.9557 -16.9502 -16.9502 -16.9395 -16.9395 -2.0252 -2.0252 3.4238 3.4238 5.6736 5.6736 6.0400 6.0400 9.1598 9.1598 9.6593 9.6593 k = 0.3796-0.2192 0.3100 ( 1868 PWs) bands (ev): -17.9913 -17.9913 -17.9875 -17.9875 -16.9557 -16.9557 -16.9501 -16.9501 -16.9392 -16.9392 -1.9573 -1.9573 3.3167 3.3167 5.6374 5.6374 6.0032 6.0032 9.0821 9.0821 9.6214 9.6214 k = 0.3889-0.2245 0.3175 ( 1868 PWs) bands (ev): -17.9913 -17.9913 -17.9874 -17.9874 -16.9557 -16.9557 -16.9501 -16.9501 -16.9388 -16.9388 -1.8911 -1.8911 3.2139 3.2139 5.6038 5.6038 5.9690 5.9690 9.0102 9.0102 9.5863 9.5863 k = 0.3981-0.2299 0.3251 ( 1868 PWs) bands (ev): -17.9912 -17.9912 -17.9872 -17.9872 -16.9557 -16.9557 -16.9500 -16.9500 -16.9384 -16.9384 -1.8270 -1.8270 3.1159 3.1159 5.5728 5.5728 5.9374 5.9374 8.9441 8.9441 9.5539 9.5539 k = 0.4074-0.2352 0.3326 ( 1868 PWs) bands (ev): -17.9911 -17.9911 -17.9871 -17.9871 -16.9557 -16.9557 -16.9500 -16.9500 -16.9381 -16.9381 -1.7655 -1.7655 3.0234 3.0234 5.5444 5.5444 5.9085 5.9085 8.8839 8.8839 9.5244 9.5244 k = 0.4167-0.2406 0.3402 ( 1868 PWs) bands (ev): -17.9911 -17.9911 -17.9870 -17.9870 -16.9557 -16.9557 -16.9499 -16.9499 -16.9378 -16.9378 -1.7073 -1.7073 2.9368 2.9368 5.5186 5.5186 5.8823 5.8823 8.8296 8.8296 9.4978 9.4978 k = 0.4259-0.2459 0.3478 ( 1856 PWs) bands (ev): -17.9910 -17.9910 -17.9869 -17.9869 -16.9557 -16.9557 -16.9499 -16.9499 -16.9376 -16.9376 -1.6527 -1.6527 2.8568 2.8568 5.4955 5.4955 5.8587 5.8587 8.7810 8.7810 9.4739 9.4739 k = 0.4352-0.2513 0.3553 ( 1860 PWs) bands (ev): -17.9910 -17.9910 -17.9868 -17.9868 -16.9557 -16.9557 -16.9499 -16.9499 -16.9373 -16.9373 -1.6026 -1.6026 2.7841 2.7841 5.4751 5.4751 5.8379 5.8379 8.7382 8.7382 9.4528 9.4528 k = 0.4444-0.2566 0.3629 ( 1864 PWs) bands (ev): -17.9909 -17.9909 -17.9867 -17.9867 -16.9557 -16.9557 -16.9498 -16.9498 -16.9371 -16.9371 -1.5575 -1.5575 2.7193 2.7193 5.4574 5.4574 5.8199 5.8199 8.7012 8.7012 9.4346 9.4346 k = 0.4537-0.2619 0.3704 ( 1856 PWs) bands (ev): -17.9909 -17.9909 -17.9866 -17.9866 -16.9557 -16.9557 -16.9498 -16.9498 -16.9369 -16.9369 -1.5181 -1.5181 2.6631 2.6631 5.4424 5.4424 5.8046 5.8046 8.6699 8.6699 9.4191 9.4191 k = 0.4630-0.2673 0.3780 ( 1856 PWs) bands (ev): -17.9909 -17.9909 -17.9865 -17.9865 -16.9557 -16.9557 -16.9498 -16.9498 -16.9368 -16.9368 -1.4848 -1.4848 2.6161 2.6161 5.4301 5.4301 5.7920 5.7920 8.6443 8.6443 9.4065 9.4065 k = 0.4722-0.2726 0.3856 ( 1864 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9557 -16.9557 -16.9498 -16.9498 -16.9367 -16.9367 -1.4583 -1.4583 2.5789 2.5789 5.4205 5.4205 5.7822 5.7822 8.6244 8.6244 9.3967 9.3967 k = 0.4815-0.2780 0.3931 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4390 -1.4390 2.5520 2.5520 5.4136 5.4136 5.7753 5.7753 8.6102 8.6102 9.3896 9.3896 k = 0.4907-0.2833 0.4007 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4273 -1.4273 2.5357 2.5357 5.4095 5.4095 5.7711 5.7711 8.6017 8.6017 9.3854 9.3854 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9365 -16.9365 -1.4234 -1.4234 2.5302 2.5302 5.4082 5.4082 5.7697 5.7697 8.5989 8.5989 9.3840 9.3840 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9365 -16.9365 -1.4234 -1.4234 2.5302 2.5302 5.4082 5.4082 5.7697 5.7697 8.5989 8.5989 9.3840 9.3840 k = 0.5000-0.2780 0.4158 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4232 -1.4232 2.5317 2.5317 5.4033 5.4033 5.7640 5.7640 8.6073 8.6073 9.3929 9.3929 k = 0.5000-0.2673 0.4234 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4227 -1.4227 2.5362 2.5362 5.3888 5.3888 5.7471 5.7471 8.6324 8.6324 9.4194 9.4194 k = 0.5000-0.2566 0.4309 ( 1862 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9556 -16.9556 -16.9497 -16.9497 -16.9367 -16.9367 -1.4218 -1.4218 2.5436 2.5436 5.3652 5.3652 5.7197 5.7197 8.6736 8.6736 9.4631 9.4631 k = 0.5000-0.2459 0.4385 ( 1854 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9556 -16.9556 -16.9497 -16.9497 -16.9367 -16.9367 -1.4205 -1.4205 2.5540 2.5540 5.3328 5.3328 5.6828 5.6828 8.7302 8.7302 9.5231 9.5231 k = 0.5000-0.2352 0.4460 ( 1852 PWs) bands (ev): -17.9907 -17.9907 -17.9865 -17.9865 -16.9555 -16.9555 -16.9497 -16.9497 -16.9369 -16.9369 -1.4190 -1.4190 2.5674 2.5674 5.2925 5.2925 5.6378 5.6378 8.8010 8.8010 9.5984 9.5984 k = 0.5000-0.2245 0.4536 ( 1848 PWs) bands (ev): -17.9907 -17.9907 -17.9865 -17.9865 -16.9554 -16.9554 -16.9497 -16.9497 -16.9370 -16.9370 -1.4171 -1.4171 2.5837 2.5837 5.2450 5.2450 5.5860 5.5860 8.8849 8.8849 9.6880 9.6880 k = 0.5000-0.2138 0.4612 ( 1854 PWs) bands (ev): -17.9907 -17.9907 -17.9866 -17.9866 -16.9552 -16.9552 -16.9496 -16.9496 -16.9372 -16.9372 -1.4150 -1.4150 2.6030 2.6030 5.1909 5.1909 5.5291 5.5291 8.9807 8.9807 9.7907 9.7907 k = 0.5000-0.2031 0.4687 ( 1858 PWs) bands (ev): -17.9906 -17.9906 -17.9866 -17.9866 -16.9551 -16.9551 -16.9496 -16.9496 -16.9374 -16.9374 -1.4126 -1.4126 2.6252 2.6252 5.1311 5.1311 5.4685 5.4685 9.0874 9.0874 9.9053 9.9053 k = 0.5000-0.1925 0.4763 ( 1862 PWs) bands (ev): -17.9906 -17.9906 -17.9866 -17.9866 -16.9549 -16.9549 -16.9496 -16.9496 -16.9376 -16.9376 -1.4099 -1.4099 2.6503 2.6503 5.0662 5.0662 5.4057 5.4057 9.2036 9.2036 10.0307 10.0307 k = 0.5000-0.1818 0.4838 ( 1854 PWs) bands (ev): -17.9905 -17.9905 -17.9867 -17.9867 -16.9547 -16.9547 -16.9495 -16.9495 -16.9378 -16.9378 -1.4071 -1.4071 2.6783 2.6783 4.9968 4.9968 5.3421 5.3421 9.3285 9.3285 10.1661 10.1661 k = 0.5000-0.1711 0.4914 ( 1854 PWs) bands (ev): -17.9904 -17.9904 -17.9867 -17.9867 -16.9546 -16.9546 -16.9494 -16.9494 -16.9381 -16.9381 -1.4042 -1.4042 2.7091 2.7091 4.9235 4.9235 5.2788 5.2788 9.4611 9.4611 10.3105 10.3105 k = 0.5000-0.1604 0.4990 ( 1858 PWs) bands (ev): -17.9904 -17.9904 -17.9868 -17.9868 -16.9544 -16.9544 -16.9494 -16.9494 -16.9383 -16.9383 -1.4011 -1.4011 2.7428 2.7428 4.8468 4.8468 5.2167 5.2167 9.6003 9.6003 10.4630 10.4630 k = 0.5000-0.1497 0.5065 ( 1858 PWs) bands (ev): -17.9903 -17.9903 -17.9868 -17.9868 -16.9542 -16.9542 -16.9493 -16.9493 -16.9386 -16.9386 -1.3979 -1.3979 2.7793 2.7793 4.7673 4.7673 5.1566 5.1566 9.7454 9.7454 10.6230 10.6230 k = 0.5000-0.1390 0.5141 ( 1860 PWs) bands (ev): -17.9902 -17.9902 -17.9869 -17.9869 -16.9540 -16.9540 -16.9492 -16.9492 -16.9389 -16.9389 -1.3947 -1.3947 2.8186 2.8186 4.6856 4.6856 5.0992 5.0992 9.8955 9.8955 10.7899 10.7899 k = 0.5000-0.1283 0.5217 ( 1856 PWs) bands (ev): -17.9902 -17.9902 -17.9869 -17.9869 -16.9538 -16.9538 -16.9491 -16.9491 -16.9392 -16.9392 -1.3915 -1.3915 2.8605 2.8605 4.6023 4.6023 5.0450 5.0450 10.0496 10.0496 10.9631 10.9631 k = 0.5000-0.1176 0.5292 ( 1856 PWs) bands (ev): -17.9901 -17.9901 -17.9870 -17.9870 -16.9536 -16.9536 -16.9489 -16.9489 -16.9395 -16.9395 -1.3884 -1.3884 2.9051 2.9051 4.5179 4.5179 4.9942 4.9942 10.2069 10.2069 11.1421 11.1421 k = 0.5000-0.1069 0.5368 ( 1864 PWs) bands (ev): -17.9900 -17.9900 -17.9871 -17.9871 -16.9534 -16.9534 -16.9488 -16.9488 -16.9399 -16.9399 -1.3854 -1.3854 2.9523 2.9523 4.4329 4.4329 4.9472 4.9472 10.3662 10.3662 11.3266 11.3266 k = 0.5000-0.0962 0.5443 ( 1864 PWs) bands (ev): -17.9899 -17.9899 -17.9871 -17.9871 -16.9533 -16.9533 -16.9486 -16.9486 -16.9402 -16.9402 -1.3825 -1.3825 3.0020 3.0020 4.3480 4.3480 4.9041 4.9041 10.5263 10.5263 11.5162 11.5162 k = 0.5000-0.0855 0.5519 ( 1864 PWs) bands (ev): -17.9899 -17.9899 -17.9872 -17.9872 -16.9531 -16.9531 -16.9484 -16.9484 -16.9405 -16.9405 -1.3798 -1.3798 3.0540 3.0540 4.2636 4.2636 4.8652 4.8652 10.6858 10.6858 11.7105 11.7105 k = 0.5000-0.0748 0.5595 ( 1864 PWs) bands (ev): -17.9898 -17.9898 -17.9872 -17.9872 -16.9530 -16.9530 -16.9483 -16.9483 -16.9409 -16.9409 -1.3773 -1.3773 3.1081 3.1081 4.1802 4.1802 4.8305 4.8305 10.8426 10.8426 11.9093 11.9093 k = 0.5000-0.0642 0.5670 ( 1868 PWs) bands (ev): -17.9897 -17.9897 -17.9873 -17.9873 -16.9529 -16.9529 -16.9481 -16.9481 -16.9412 -16.9412 -1.3750 -1.3750 3.1641 3.1641 4.0983 4.0983 4.8003 4.8003 10.9943 10.9943 12.1124 12.1124 k = 0.5000-0.0535 0.5746 ( 1868 PWs) bands (ev): -17.9897 -17.9897 -17.9873 -17.9873 -16.9528 -16.9528 -16.9479 -16.9479 -16.9415 -16.9415 -1.3731 -1.3731 3.2216 3.2216 4.0187 4.0187 4.7745 4.7745 11.1377 11.1377 12.3194 12.3194 k = 0.5000-0.0428 0.5821 ( 1872 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9527 -16.9527 -16.9477 -16.9477 -16.9417 -16.9417 -1.3714 -1.3714 3.2796 3.2796 3.9423 3.9423 4.7533 4.7533 11.2683 11.2683 12.5301 12.5301 k = 0.5000-0.0321 0.5897 ( 1864 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9526 -16.9526 -16.9475 -16.9475 -16.9420 -16.9420 -1.3701 -1.3701 3.3367 3.3367 3.8707 3.8707 4.7367 4.7367 11.3808 11.3808 12.7444 12.7444 k = 0.5000-0.0214 0.5973 ( 1864 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9526 -16.9526 -16.9474 -16.9474 -16.9421 -16.9421 -1.3692 -1.3692 3.3896 3.3896 3.8074 3.8074 4.7248 4.7248 11.4687 11.4687 12.9615 12.9615 k = 0.5000-0.0107 0.6048 ( 1864 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9422 -16.9422 -1.3686 -1.3686 3.4311 3.4311 3.7596 3.7596 4.7177 4.7177 11.5250 11.5250 13.1802 13.1802 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3684 -1.3684 3.4480 3.4480 3.7407 3.7407 4.7153 4.7153 11.5445 11.5445 13.3614 13.3614 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3684 -1.3684 3.4480 3.4480 3.7407 3.7407 4.7153 4.7153 11.5445 11.5445 13.3614 13.3614 k = 0.4938 0.0108 0.6124 ( 1864 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3692 -1.3692 3.4396 3.4396 3.7478 3.7478 4.7213 4.7213 11.5330 11.5330 13.2495 13.2495 k = 0.4875 0.0217 0.6124 ( 1868 PWs) bands (ev): -17.9896 -17.9896 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9422 -16.9422 -1.3714 -1.3714 3.4184 3.4184 3.7644 3.7644 4.7401 4.7401 11.4963 11.4963 13.1088 13.1088 k = 0.4813 0.0325 0.6124 ( 1868 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9526 -16.9526 -16.9474 -16.9474 -16.9422 -16.9422 -1.3747 -1.3747 3.3899 3.3899 3.7834 3.7834 4.7728 4.7728 11.4328 11.4328 12.9825 12.9825 k = 0.4750 0.0433 0.6124 ( 1870 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9527 -16.9527 -16.9474 -16.9474 -16.9421 -16.9421 -1.3789 -1.3789 3.3582 3.3582 3.7998 3.7998 4.8197 4.8197 11.3425 11.3425 12.8757 12.8757 k = 0.4688 0.0541 0.6124 ( 1866 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9527 -16.9527 -16.9475 -16.9475 -16.9420 -16.9420 -1.3839 -1.3839 3.3256 3.3256 3.8116 3.8116 4.8801 4.8801 11.2280 11.2280 12.7887 12.7887 k = 0.4625 0.0650 0.6124 ( 1864 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9528 -16.9528 -16.9476 -16.9476 -16.9419 -16.9419 -1.3895 -1.3895 3.2934 3.2934 3.8183 3.8183 4.9528 4.9528 11.0937 11.0937 12.7193 12.7193 k = 0.4562 0.0758 0.6124 ( 1862 PWs) bands (ev): -17.9898 -17.9898 -17.9873 -17.9873 -16.9528 -16.9528 -16.9477 -16.9477 -16.9418 -16.9418 -1.3954 -1.3954 3.2623 3.2623 3.8202 3.8202 5.0358 5.0358 10.9449 10.9449 12.6642 12.6642 k = 0.4500 0.0866 0.6124 ( 1858 PWs) bands (ev): -17.9898 -17.9898 -17.9873 -17.9873 -16.9529 -16.9529 -16.9478 -16.9478 -16.9417 -16.9417 -1.4016 -1.4016 3.2329 3.2329 3.8183 3.8183 5.1270 5.1270 10.7867 10.7867 12.6201 12.6201 k = 0.4437 0.0974 0.6124 ( 1862 PWs) bands (ev): -17.9899 -17.9899 -17.9873 -17.9873 -16.9530 -16.9530 -16.9478 -16.9478 -16.9416 -16.9416 -1.4078 -1.4078 3.2053 3.2053 3.8136 3.8136 5.2243 5.2243 10.6236 10.6236 12.5843 12.5843 k = 0.4375 0.1083 0.6124 ( 1860 PWs) bands (ev): -17.9899 -17.9899 -17.9872 -17.9872 -16.9530 -16.9530 -16.9479 -16.9479 -16.9414 -16.9414 -1.4139 -1.4139 3.1797 3.1797 3.8071 3.8071 5.3256 5.3256 10.4595 10.4595 12.5549 12.5549 k = 0.4313 0.1191 0.6124 ( 1863 PWs) bands (ev): -17.9900 -17.9900 -17.9872 -17.9872 -16.9531 -16.9531 -16.9480 -16.9480 -16.9413 -16.9413 -1.4198 -1.4198 3.1564 3.1564 3.7994 3.7994 5.4287 5.4287 10.2978 10.2978 12.5303 12.5303 k = 0.4250 0.1299 0.6124 ( 1865 PWs) bands (ev): -17.9900 -17.9900 -17.9872 -17.9872 -16.9532 -16.9532 -16.9481 -16.9481 -16.9412 -16.9412 -1.4253 -1.4253 3.1354 3.1354 3.7913 3.7913 5.5315 5.5315 10.1414 10.1414 12.5097 12.5097 k = 0.4188 0.1407 0.6124 ( 1861 PWs) bands (ev): -17.9901 -17.9901 -17.9871 -17.9871 -16.9532 -16.9532 -16.9481 -16.9481 -16.9411 -16.9411 -1.4305 -1.4305 3.1167 3.1167 3.7832 3.7832 5.6317 5.6317 9.9931 9.9931 12.4923 12.4923 k = 0.4125 0.1516 0.6124 ( 1861 PWs) bands (ev): -17.9901 -17.9901 -17.9871 -17.9871 -16.9533 -16.9533 -16.9482 -16.9482 -16.9410 -16.9410 -1.4351 -1.4351 3.1004 3.1004 3.7755 3.7755 5.7269 5.7269 9.8558 9.8558 12.4778 12.4778 k = 0.4062 0.1624 0.6124 ( 1860 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9410 -16.9410 -1.4391 -1.4391 3.0866 3.0866 3.7686 3.7686 5.8146 5.8146 9.7323 9.7323 12.4658 12.4658 k = 0.4000 0.1732 0.6124 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9409 -16.9409 -1.4425 -1.4425 3.0752 3.0752 3.7627 3.7627 5.8918 5.8918 9.6255 9.6255 12.4561 12.4561 k = 0.3937 0.1840 0.6124 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9483 -16.9483 -16.9409 -16.9409 -1.4452 -1.4452 3.0664 3.0664 3.7579 3.7579 5.9559 5.9559 9.5383 9.5383 12.4487 12.4487 k = 0.3875 0.1949 0.6124 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4472 -1.4472 3.0601 3.0601 3.7544 3.7544 6.0041 6.0041 9.4736 9.4736 12.4434 12.4434 k = 0.3812 0.2057 0.6124 ( 1862 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4483 -1.4483 3.0563 3.0563 3.7523 3.7523 6.0341 6.0341 9.4337 9.4337 12.4403 12.4403 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.3685 0.2128 0.6018 ( 1868 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9481 -16.9481 -16.9412 -16.9412 -1.4618 -1.4618 3.1057 3.1057 3.6738 3.6738 6.0891 6.0891 9.4770 9.4770 12.6814 12.6814 k = 0.3621 0.2090 0.5913 ( 1868 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9533 -16.9533 -16.9479 -16.9479 -16.9416 -16.9416 -1.4775 -1.4775 3.1555 3.1555 3.6065 3.6065 6.1359 6.1359 9.5362 9.5362 12.9226 12.9226 k = 0.3556 0.2053 0.5807 ( 1868 PWs) bands (ev): -17.9903 -17.9903 -17.9872 -17.9872 -16.9533 -16.9533 -16.9476 -16.9476 -16.9420 -16.9420 -1.4961 -1.4961 3.2015 3.2015 3.5530 3.5530 6.1846 6.1846 9.5978 9.5978 13.1612 13.1612 k = 0.3491 0.2016 0.5701 ( 1872 PWs) bands (ev): -17.9903 -17.9903 -17.9872 -17.9872 -16.9532 -16.9532 -16.9474 -16.9474 -16.9424 -16.9424 -1.5176 -1.5176 3.2373 3.2373 3.5200 3.5200 6.2349 6.2349 9.6620 9.6620 13.3947 13.3947 k = 0.3427 0.1978 0.5596 ( 1866 PWs) bands (ev): -17.9904 -17.9904 -17.9872 -17.9872 -16.9532 -16.9532 -16.9472 -16.9472 -16.9428 -16.9428 -1.5422 -1.5422 3.2544 3.2544 3.5163 3.5163 6.2869 6.2869 9.7286 9.7286 13.6198 13.6198 k = 0.3362 0.1941 0.5490 ( 1866 PWs) bands (ev): -17.9905 -17.9905 -17.9873 -17.9873 -16.9532 -16.9532 -16.9470 -16.9470 -16.9432 -16.9432 -1.5700 -1.5700 3.2511 3.2511 3.5438 3.5438 6.3405 6.3405 9.7977 9.7977 13.8320 13.8320 k = 0.3297 0.1904 0.5385 ( 1866 PWs) bands (ev): -17.9905 -17.9905 -17.9873 -17.9873 -16.9532 -16.9532 -16.9467 -16.9467 -16.9437 -16.9437 -1.6012 -1.6012 3.2367 3.2367 3.5932 3.5932 6.3955 6.3955 9.8695 9.8695 14.0252 14.0252 k = 0.3233 0.1866 0.5279 ( 1866 PWs) bands (ev): -17.9906 -17.9906 -17.9873 -17.9873 -16.9532 -16.9532 -16.9465 -16.9465 -16.9441 -16.9441 -1.6356 -1.6356 3.2206 3.2206 3.6554 3.6554 6.4518 6.4518 9.9437 9.9437 14.1917 14.1917 k = 0.3168 0.1829 0.5173 ( 1862 PWs) bands (ev): -17.9907 -17.9907 -17.9874 -17.9874 -16.9532 -16.9532 -16.9464 -16.9464 -16.9445 -16.9445 -1.6733 -1.6733 3.2079 3.2079 3.7252 3.7252 6.5092 6.5092 10.0206 10.0206 14.3223 14.3223 k = 0.3103 0.1792 0.5068 ( 1862 PWs) bands (ev): -17.9908 -17.9908 -17.9874 -17.9874 -16.9532 -16.9532 -16.9462 -16.9462 -16.9448 -16.9448 -1.7142 -1.7142 3.2009 3.2009 3.8003 3.8003 6.5678 6.5678 10.1000 10.1000 14.4066 14.4066 k = 0.3039 0.1754 0.4962 ( 1868 PWs) bands (ev): -17.9909 -17.9909 -17.9875 -17.9875 -16.9532 -16.9532 -16.9462 -16.9462 -16.9451 -16.9451 -1.7583 -1.7583 3.2007 3.2007 3.8795 3.8795 6.6272 6.6272 10.1820 10.1820 14.4334 14.4334 k = 0.2974 0.1717 0.4857 ( 1864 PWs) bands (ev): -17.9910 -17.9910 -17.9875 -17.9875 -16.9533 -16.9533 -16.9463 -16.9463 -16.9453 -16.9453 -1.8052 -1.8052 3.2079 3.2079 3.9621 3.9621 6.6875 6.6875 10.2666 10.2666 14.3959 14.3959 k = 0.2909 0.1680 0.4751 ( 1864 PWs) bands (ev): -17.9911 -17.9911 -17.9876 -17.9876 -16.9533 -16.9533 -16.9466 -16.9466 -16.9453 -16.9453 -1.8550 -1.8550 3.2226 3.2226 4.0477 4.0477 6.7483 6.7483 10.3537 10.3537 14.3117 14.3117 k = 0.2845 0.1642 0.4646 ( 1865 PWs) bands (ev): -17.9912 -17.9912 -17.9877 -17.9877 -16.9533 -16.9533 -16.9470 -16.9470 -16.9452 -16.9452 -1.9073 -1.9073 3.2449 3.2449 4.1361 4.1361 6.8097 6.8097 10.4434 10.4434 14.2069 14.2069 k = 0.2780 0.1605 0.4540 ( 1861 PWs) bands (ev): -17.9913 -17.9913 -17.9877 -17.9877 -16.9534 -16.9534 -16.9473 -16.9473 -16.9451 -16.9451 -1.9619 -1.9619 3.2747 3.2747 4.2270 4.2270 6.8713 6.8713 10.5356 10.5356 14.0949 14.0949 k = 0.2716 0.1568 0.4434 ( 1863 PWs) bands (ev): -17.9914 -17.9914 -17.9878 -17.9878 -16.9534 -16.9534 -16.9477 -16.9477 -16.9451 -16.9451 -2.0186 -2.0186 3.3120 3.3120 4.3204 4.3204 6.9331 6.9331 10.6303 10.6303 13.9810 13.9810 k = 0.2651 0.1530 0.4329 ( 1855 PWs) bands (ev): -17.9916 -17.9916 -17.9879 -17.9879 -16.9534 -16.9534 -16.9481 -16.9481 -16.9450 -16.9450 -2.0771 -2.0771 3.3564 3.3564 4.4162 4.4162 6.9948 6.9948 10.7274 10.7274 13.8675 13.8675 k = 0.2586 0.1493 0.4223 ( 1863 PWs) bands (ev): -17.9917 -17.9917 -17.9880 -17.9880 -16.9535 -16.9535 -16.9485 -16.9485 -16.9450 -16.9450 -2.1372 -2.1372 3.4078 3.4078 4.5141 4.5141 7.0563 7.0563 10.8270 10.8270 13.7555 13.7555 k = 0.2522 0.1456 0.4118 ( 1863 PWs) bands (ev): -17.9918 -17.9918 -17.9882 -17.9882 -16.9535 -16.9535 -16.9489 -16.9489 -16.9450 -16.9450 -2.1985 -2.1985 3.4659 3.4659 4.6141 4.6141 7.1173 7.1173 10.9290 10.9290 13.6455 13.6455 k = 0.2457 0.1418 0.4012 ( 1863 PWs) bands (ev): -17.9919 -17.9919 -17.9883 -17.9883 -16.9535 -16.9535 -16.9493 -16.9493 -16.9450 -16.9450 -2.2608 -2.2608 3.5306 3.5306 4.7161 4.7161 7.1776 7.1776 11.0333 11.0333 13.5381 13.5381 k = 0.2392 0.1381 0.3907 ( 1865 PWs) bands (ev): -17.9921 -17.9921 -17.9884 -17.9884 -16.9536 -16.9536 -16.9497 -16.9497 -16.9451 -16.9451 -2.3239 -2.3239 3.6016 3.6016 4.8200 4.8200 7.2371 7.2371 11.1399 11.1399 13.4336 13.4336 k = 0.2328 0.1344 0.3801 ( 1869 PWs) bands (ev): -17.9922 -17.9922 -17.9886 -17.9886 -16.9536 -16.9536 -16.9500 -16.9500 -16.9452 -16.9452 -2.3875 -2.3875 3.6786 3.6786 4.9257 4.9257 7.2956 7.2956 11.2486 11.2486 13.3321 13.3321 k = 0.2263 0.1307 0.3695 ( 1869 PWs) bands (ev): -17.9923 -17.9923 -17.9887 -17.9887 -16.9536 -16.9536 -16.9504 -16.9504 -16.9453 -16.9453 -2.4513 -2.4513 3.7613 3.7613 5.0330 5.0330 7.3528 7.3528 11.3593 11.3593 13.2340 13.2340 k = 0.2198 0.1269 0.3590 ( 1867 PWs) bands (ev): -17.9925 -17.9925 -17.9889 -17.9889 -16.9536 -16.9536 -16.9508 -16.9508 -16.9454 -16.9454 -2.5151 -2.5151 3.8496 3.8496 5.1419 5.1419 7.4086 7.4086 11.4720 11.4720 13.1393 13.1393 k = 0.2134 0.1232 0.3484 ( 1867 PWs) bands (ev): -17.9926 -17.9926 -17.9891 -17.9891 -16.9537 -16.9537 -16.9511 -16.9511 -16.9456 -16.9456 -2.5788 -2.5788 3.9432 3.9432 5.2522 5.2522 7.4627 7.4627 11.5863 11.5863 13.0483 13.0483 k = 0.2069 0.1195 0.3379 ( 1873 PWs) bands (ev): -17.9927 -17.9927 -17.9893 -17.9893 -16.9537 -16.9537 -16.9515 -16.9515 -16.9457 -16.9457 -2.6421 -2.6421 4.0419 4.0419 5.3638 5.3638 7.5151 7.5151 11.7020 11.7020 12.9611 12.9611 k = 0.2004 0.1157 0.3273 ( 1873 PWs) bands (ev): -17.9928 -17.9928 -17.9895 -17.9895 -16.9537 -16.9537 -16.9518 -16.9518 -16.9459 -16.9459 -2.7048 -2.7048 4.1455 4.1455 5.4765 5.4765 7.5654 7.5654 11.8188 11.8188 12.8779 12.8779 k = 0.1940 0.1120 0.3167 ( 1873 PWs) bands (ev): -17.9929 -17.9929 -17.9897 -17.9897 -16.9537 -16.9537 -16.9521 -16.9521 -16.9462 -16.9462 -2.7667 -2.7667 4.2536 4.2536 5.5901 5.5901 7.6136 7.6136 11.9361 11.9361 12.7989 12.7989 k = 0.1875 0.1083 0.3062 ( 1881 PWs) bands (ev): -17.9931 -17.9931 -17.9899 -17.9899 -16.9537 -16.9537 -16.9524 -16.9524 -16.9464 -16.9464 -2.8277 -2.8277 4.3662 4.3662 5.7045 5.7045 7.6596 7.6596 12.0532 12.0532 12.7241 12.7241 k = 0.1810 0.1045 0.2956 ( 1881 PWs) bands (ev): -17.9932 -17.9932 -17.9901 -17.9901 -16.9537 -16.9537 -16.9527 -16.9527 -16.9467 -16.9467 -2.8877 -2.8877 4.4829 4.4829 5.8196 5.8196 7.7032 7.7032 12.1688 12.1688 12.6539 12.6539 k = 0.1746 0.1008 0.2851 ( 1885 PWs) bands (ev): -17.9933 -17.9933 -17.9903 -17.9903 -16.9537 -16.9537 -16.9530 -16.9530 -16.9470 -16.9470 -2.9464 -2.9464 4.6036 4.6036 5.9349 5.9349 7.7445 7.7445 12.2811 12.2811 12.5884 12.5884 k = 0.1681 0.0971 0.2745 ( 1883 PWs) bands (ev): -17.9934 -17.9934 -17.9906 -17.9906 -16.9537 -16.9537 -16.9533 -16.9533 -16.9472 -16.9472 -3.0039 -3.0039 4.7281 4.7281 6.0505 6.0505 7.7832 7.7832 12.3870 12.3870 12.5277 12.5277 k = 0.1616 0.0933 0.2640 ( 1887 PWs) bands (ev): -17.9935 -17.9935 -17.9908 -17.9908 -16.9538 -16.9538 -16.9535 -16.9535 -16.9475 -16.9475 -3.0599 -3.0599 4.8560 4.8560 6.1659 6.1659 7.8196 7.8196 12.4711 12.4711 12.4827 12.4827 k = 0.1552 0.0896 0.2534 ( 1887 PWs) bands (ev): -17.9936 -17.9936 -17.9910 -17.9910 -16.9540 -16.9540 -16.9536 -16.9536 -16.9479 -16.9479 -3.1143 -3.1143 4.9872 4.9872 6.2809 6.2809 7.8535 7.8535 12.4217 12.4217 12.5577 12.5577 k = 0.1487 0.0859 0.2428 ( 1887 PWs) bands (ev): -17.9937 -17.9937 -17.9913 -17.9913 -16.9543 -16.9543 -16.9536 -16.9536 -16.9482 -16.9482 -3.1671 -3.1671 5.1213 5.1213 6.3953 6.3953 7.8851 7.8851 12.3770 12.3770 12.6064 12.6064 k = 0.1422 0.0821 0.2323 ( 1883 PWs) bands (ev): -17.9938 -17.9938 -17.9915 -17.9915 -16.9545 -16.9545 -16.9536 -16.9536 -16.9485 -16.9485 -3.2181 -3.2181 5.2582 5.2582 6.5087 6.5087 7.9144 7.9144 12.3380 12.3380 12.6240 12.6240 k = 0.1358 0.0784 0.2217 ( 1883 PWs) bands (ev): -17.9939 -17.9939 -17.9917 -17.9917 -16.9548 -16.9548 -16.9535 -16.9535 -16.9488 -16.9488 -3.2673 -3.2673 5.3974 5.3974 6.6209 6.6209 7.9417 7.9417 12.3051 12.3051 12.6149 12.6149 k = 0.1293 0.0747 0.2112 ( 1883 PWs) bands (ev): -17.9940 -17.9940 -17.9920 -17.9920 -16.9550 -16.9550 -16.9535 -16.9535 -16.9492 -16.9492 -3.3147 -3.3147 5.5387 5.5387 6.7314 6.7314 7.9670 7.9670 12.2785 12.2785 12.5873 12.5873 k = 0.1228 0.0709 0.2006 ( 1871 PWs) bands (ev): -17.9940 -17.9940 -17.9922 -17.9922 -16.9553 -16.9553 -16.9535 -16.9535 -16.9495 -16.9495 -3.3601 -3.3601 5.6816 5.6816 6.8399 6.8399 7.9906 7.9906 12.2585 12.2585 12.5481 12.5481 k = 0.1164 0.0672 0.1900 ( 1871 PWs) bands (ev): -17.9941 -17.9941 -17.9924 -17.9924 -16.9555 -16.9555 -16.9535 -16.9535 -16.9498 -16.9498 -3.4034 -3.4034 5.8257 5.8257 6.9461 6.9461 8.0127 8.0127 12.2452 12.2452 12.5018 12.5018 k = 0.1099 0.0635 0.1795 ( 1871 PWs) bands (ev): -17.9942 -17.9942 -17.9927 -17.9927 -16.9558 -16.9558 -16.9534 -16.9534 -16.9501 -16.9501 -3.4447 -3.4447 5.9704 5.9704 7.0496 7.0496 8.0335 8.0335 12.2390 12.2390 12.4509 12.4509 k = 0.1034 0.0597 0.1689 ( 1875 PWs) bands (ev): -17.9943 -17.9943 -17.9929 -17.9929 -16.9560 -16.9560 -16.9534 -16.9534 -16.9504 -16.9504 -3.4838 -3.4838 6.1152 6.1152 7.1502 7.1502 8.0534 8.0534 12.2395 12.2395 12.3971 12.3971 k = 0.0970 0.0560 0.1584 ( 1875 PWs) bands (ev): -17.9943 -17.9943 -17.9931 -17.9931 -16.9562 -16.9562 -16.9534 -16.9534 -16.9507 -16.9507 -3.5208 -3.5208 6.2591 6.2591 7.2476 7.2476 8.0726 8.0726 12.2454 12.2454 12.3428 12.3428 k = 0.0905 0.0523 0.1478 ( 1875 PWs) bands (ev): -17.9944 -17.9944 -17.9933 -17.9933 -16.9565 -16.9565 -16.9533 -16.9533 -16.9510 -16.9510 -3.5556 -3.5556 6.4013 6.4013 7.3417 7.3417 8.0914 8.0914 12.2431 12.2431 12.3017 12.3017 k = 0.0841 0.0485 0.1373 ( 1867 PWs) bands (ev): -17.9945 -17.9945 -17.9935 -17.9935 -16.9567 -16.9567 -16.9533 -16.9533 -16.9513 -16.9513 -3.5881 -3.5881 6.5406 6.5406 7.4326 7.4326 8.1101 8.1101 12.1984 12.1984 12.3083 12.3083 k = 0.0776 0.0448 0.1267 ( 1867 PWs) bands (ev): -17.9945 -17.9945 -17.9937 -17.9937 -16.9569 -16.9569 -16.9533 -16.9533 -16.9515 -16.9515 -3.6183 -3.6183 6.6757 6.6757 7.5204 7.5204 8.1288 8.1288 12.1348 12.1348 12.3392 12.3392 k = 0.0711 0.0411 0.1161 ( 1867 PWs) bands (ev): -17.9946 -17.9946 -17.9938 -17.9938 -16.9570 -16.9570 -16.9532 -16.9532 -16.9518 -16.9518 -3.6462 -3.6462 6.8048 6.8048 7.6056 7.6056 8.1477 8.1477 12.0650 12.0650 12.3815 12.3815 k = 0.0647 0.0373 0.1056 ( 1867 PWs) bands (ev): -17.9946 -17.9946 -17.9940 -17.9940 -16.9572 -16.9572 -16.9532 -16.9532 -16.9520 -16.9520 -3.6718 -3.6718 6.9261 6.9261 7.6889 7.6889 8.1669 8.1669 11.9910 11.9910 12.4333 12.4333 k = 0.0582 0.0336 0.0950 ( 1873 PWs) bands (ev): -17.9947 -17.9947 -17.9942 -17.9942 -16.9574 -16.9574 -16.9532 -16.9532 -16.9522 -16.9522 -3.6950 -3.6950 7.0375 7.0375 7.7710 7.7710 8.1861 8.1861 11.9136 11.9136 12.4940 12.4940 k = 0.0517 0.0299 0.0845 ( 1873 PWs) bands (ev): -17.9947 -17.9947 -17.9943 -17.9943 -16.9575 -16.9575 -16.9531 -16.9531 -16.9523 -16.9523 -3.7158 -3.7158 7.1370 7.1370 7.8524 7.8524 8.2053 8.2053 11.8336 11.8336 12.5634 12.5634 k = 0.0453 0.0261 0.0739 ( 1875 PWs) bands (ev): -17.9947 -17.9947 -17.9944 -17.9944 -16.9577 -16.9577 -16.9531 -16.9531 -16.9525 -16.9525 -3.7342 -3.7342 7.2234 7.2234 7.9332 7.9332 8.2240 8.2240 11.7527 11.7527 12.6409 12.6409 k = 0.0388 0.0224 0.0633 ( 1875 PWs) bands (ev): -17.9948 -17.9948 -17.9945 -17.9945 -16.9578 -16.9578 -16.9531 -16.9531 -16.9526 -16.9526 -3.7501 -3.7501 7.2957 7.2957 8.0124 8.0124 8.2417 8.2417 11.6727 11.6727 12.7256 12.7256 k = 0.0323 0.0187 0.0528 ( 1875 PWs) bands (ev): -17.9948 -17.9948 -17.9946 -17.9946 -16.9579 -16.9579 -16.9531 -16.9531 -16.9527 -16.9527 -3.7637 -3.7637 7.3543 7.3543 8.0879 8.0879 8.2579 8.2579 11.5966 11.5966 12.8164 12.8164 k = 0.0259 0.0149 0.0422 ( 1875 PWs) bands (ev): -17.9948 -17.9948 -17.9947 -17.9947 -16.9580 -16.9580 -16.9530 -16.9530 -16.9528 -16.9528 -3.7748 -3.7748 7.3998 7.3998 8.1569 8.1569 8.2720 8.2720 11.5273 11.5273 12.9111 12.9111 k = 0.0194 0.0112 0.0317 ( 1869 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9529 -16.9529 -3.7834 -3.7834 7.4336 7.4336 8.2157 8.2157 8.2835 8.2835 11.4684 11.4684 13.0056 13.0056 k = 0.0129 0.0075 0.0211 ( 1867 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7896 -3.7896 7.4567 7.4567 8.2609 8.2609 8.2921 8.2921 11.4233 11.4233 13.0920 13.0920 k = 0.0065 0.0037 0.0106 ( 1867 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7933 -3.7933 7.4702 7.4702 8.2894 8.2894 8.2974 8.2974 11.3950 11.3950 13.1539 13.1540 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9582 -16.9582 -16.9530 -16.9530 -16.9530 -16.9530 -3.7945 -3.7945 7.4746 7.4746 8.2991 8.2991 8.2991 8.2991 11.3853 11.3853 13.1734 13.1734 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9582 -16.9582 -16.9530 -16.9530 -16.9530 -16.9530 -3.7945 -3.7945 7.4746 7.4746 8.2991 8.2991 8.2991 8.2991 11.3853 11.3853 13.1734 13.1734 k = 0.0106 0.0061 0.0043 ( 1865 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7933 -3.7933 7.4701 7.4701 8.2888 8.2888 8.2978 8.2978 11.3951 11.3951 13.1546 13.1546 k = 0.0213 0.0123 0.0087 ( 1865 PWs) bands (ev): -17.9948 -17.9948 -17.9948 -17.9948 -16.9581 -16.9581 -16.9530 -16.9530 -16.9530 -16.9530 -3.7895 -3.7895 7.4563 7.4563 8.2586 8.2586 8.2939 8.2939 11.4237 11.4237 13.0958 13.0958 k = 0.0319 0.0184 0.0130 ( 1865 PWs) bands (ev): -17.9948 -17.9948 -17.9947 -17.9947 -16.9581 -16.9581 -16.9530 -16.9530 -16.9529 -16.9529 -3.7832 -3.7832 7.4324 7.4324 8.2114 8.2114 8.2874 8.2874 11.4687 11.4687 13.0152 13.0152 k = 0.0426 0.0246 0.0174 ( 1871 PWs) bands (ev): -17.9948 -17.9948 -17.9947 -17.9947 -16.9580 -16.9580 -16.9531 -16.9531 -16.9528 -16.9528 -3.7745 -3.7745 7.3966 7.3966 8.1512 8.1512 8.2784 8.2784 11.5261 11.5261 12.9303 12.9303 k = 0.0532 0.0307 0.0217 ( 1877 PWs) bands (ev): -17.9948 -17.9948 -17.9946 -17.9946 -16.9579 -16.9579 -16.9531 -16.9531 -16.9527 -16.9527 -3.7632 -3.7632 7.3472 7.3472 8.0832 8.0832 8.2669 8.2669 11.5905 11.5905 12.8513 12.8513 k = 0.0638 0.0369 0.0261 ( 1877 PWs) bands (ev): -17.9948 -17.9948 -17.9945 -17.9945 -16.9578 -16.9578 -16.9531 -16.9531 -16.9526 -16.9526 -3.7495 -3.7495 7.2817 7.2817 8.0125 8.0125 8.2532 8.2532 11.6554 11.6554 12.7857 12.7857 k = 0.0745 0.0430 0.0304 ( 1877 PWs) bands (ev): -17.9947 -17.9947 -17.9944 -17.9944 -16.9577 -16.9577 -16.9531 -16.9531 -16.9525 -16.9525 -3.7333 -3.7333 7.1985 7.1985 7.9441 7.9441 8.2374 8.2374 11.7128 11.7128 12.7409 12.7409 k = 0.0851 0.0491 0.0347 ( 1874 PWs) bands (ev): -17.9947 -17.9947 -17.9943 -17.9943 -16.9575 -16.9575 -16.9532 -16.9532 -16.9523 -16.9523 -3.7146 -3.7146 7.0969 7.0969 7.8809 7.8809 8.2195 8.2195 11.7539 11.7539 12.7242 12.7242 k = 0.0957 0.0553 0.0391 ( 1874 PWs) bands (ev): -17.9947 -17.9947 -17.9941 -17.9941 -16.9574 -16.9574 -16.9532 -16.9532 -16.9521 -16.9521 -3.6935 -3.6935 6.9781 6.9781 7.8243 7.8243 8.1998 8.1998 11.7722 11.7722 12.7410 12.7410 k = 0.1064 0.0614 0.0434 ( 1874 PWs) bands (ev): -17.9946 -17.9946 -17.9940 -17.9940 -16.9572 -16.9572 -16.9533 -16.9533 -16.9519 -16.9519 -3.6700 -3.6700 6.8442 6.8442 7.7741 7.7741 8.1784 8.1784 11.7659 11.7659 12.7917 12.7917 k = 0.1170 0.0676 0.0478 ( 1874 PWs) bands (ev): -17.9946 -17.9946 -17.9938 -17.9938 -16.9570 -16.9570 -16.9533 -16.9533 -16.9517 -16.9517 -3.6441 -3.6441 6.6980 6.6980 7.7291 7.7291 8.1556 8.1556 11.7386 11.7386 12.8714 12.8714 k = 0.1277 0.0737 0.0521 ( 1874 PWs) bands (ev): -17.9946 -17.9946 -17.9936 -17.9936 -16.9568 -16.9568 -16.9533 -16.9533 -16.9514 -16.9514 -3.6158 -3.6158 6.5421 6.5421 7.6882 7.6882 8.1314 8.1314 11.6965 11.6965 12.9731 12.9731 k = 0.1383 0.0798 0.0565 ( 1874 PWs) bands (ev): -17.9945 -17.9945 -17.9934 -17.9934 -16.9567 -16.9567 -16.9534 -16.9534 -16.9512 -16.9512 -3.5852 -3.5852 6.3789 6.3789 7.6503 7.6503 8.1062 8.1062 11.6450 11.6450 13.0903 13.0903 k = 0.1489 0.0860 0.0608 ( 1874 PWs) bands (ev): -17.9945 -17.9945 -17.9932 -17.9932 -16.9565 -16.9565 -16.9534 -16.9534 -16.9509 -16.9509 -3.5523 -3.5523 6.2103 6.2103 7.6147 7.6147 8.0800 8.0800 11.5882 11.5882 13.2175 13.2175 k = 0.1596 0.0921 0.0651 ( 1877 PWs) bands (ev): -17.9944 -17.9944 -17.9930 -17.9930 -16.9563 -16.9563 -16.9534 -16.9534 -16.9506 -16.9506 -3.5172 -3.5172 6.0377 6.0377 7.5806 7.5806 8.0530 8.0530 11.5289 11.5289 13.3500 13.3500 k = 0.1702 0.0983 0.0695 ( 1877 PWs) bands (ev): -17.9944 -17.9944 -17.9927 -17.9927 -16.9561 -16.9561 -16.9533 -16.9533 -16.9503 -16.9503 -3.4798 -3.4798 5.8625 5.8625 7.5477 7.5477 8.0255 8.0255 11.4688 11.4688 13.4793 13.4793 k = 0.1809 0.1044 0.0738 ( 1877 PWs) bands (ev): -17.9943 -17.9943 -17.9925 -17.9925 -16.9560 -16.9560 -16.9533 -16.9533 -16.9500 -16.9500 -3.4403 -3.4403 5.6857 5.6857 7.5158 7.5158 7.9975 7.9975 11.4092 11.4092 13.5725 13.5725 k = 0.1915 0.1106 0.0782 ( 1877 PWs) bands (ev): -17.9943 -17.9943 -17.9922 -17.9922 -16.9559 -16.9559 -16.9532 -16.9532 -16.9497 -16.9497 -3.3987 -3.3987 5.5080 5.5080 7.4846 7.4846 7.9693 7.9693 11.3507 11.3507 13.5862 13.5862 k = 0.2021 0.1167 0.0825 ( 1877 PWs) bands (ev): -17.9942 -17.9942 -17.9920 -17.9920 -16.9558 -16.9558 -16.9531 -16.9531 -16.9494 -16.9494 -3.3551 -3.3551 5.3301 5.3301 7.4541 7.4541 7.9410 7.9410 11.2938 11.2938 13.5661 13.5661 k = 0.2128 0.1228 0.0869 ( 1889 PWs) bands (ev): -17.9942 -17.9942 -17.9917 -17.9917 -16.9557 -16.9557 -16.9529 -16.9529 -16.9490 -16.9490 -3.3095 -3.3095 5.1526 5.1526 7.4242 7.4242 7.9127 7.9127 11.2389 11.2389 13.5359 13.5359 k = 0.2234 0.1290 0.0912 ( 1889 PWs) bands (ev): -17.9941 -17.9941 -17.9915 -17.9915 -16.9557 -16.9557 -16.9528 -16.9528 -16.9487 -16.9487 -3.2620 -3.2620 4.9761 4.9761 7.3950 7.3950 7.8845 7.8845 11.1861 11.1861 13.4972 13.4972 k = 0.2340 0.1351 0.0955 ( 1886 PWs) bands (ev): -17.9941 -17.9941 -17.9912 -17.9912 -16.9557 -16.9557 -16.9525 -16.9525 -16.9484 -16.9484 -3.2128 -3.2128 4.8010 4.8010 7.3664 7.3664 7.8566 7.8566 11.1356 11.1356 13.4518 13.4518 k = 0.2447 0.1413 0.0999 ( 1886 PWs) bands (ev): -17.9940 -17.9940 -17.9910 -17.9910 -16.9557 -16.9557 -16.9523 -16.9523 -16.9480 -16.9480 -3.1618 -3.1618 4.6277 4.6277 7.3384 7.3384 7.8291 7.8291 11.0875 11.0875 13.4014 13.4014 k = 0.2553 0.1474 0.1042 ( 1880 PWs) bands (ev): -17.9940 -17.9940 -17.9907 -17.9907 -16.9558 -16.9558 -16.9520 -16.9520 -16.9477 -16.9477 -3.1093 -3.1093 4.4566 4.4566 7.3112 7.3112 7.8021 7.8021 11.0417 11.0417 13.3475 13.3475 k = 0.2660 0.1536 0.1086 ( 1880 PWs) bands (ev): -17.9939 -17.9939 -17.9904 -17.9904 -16.9558 -16.9558 -16.9518 -16.9518 -16.9473 -16.9473 -3.0554 -3.0554 4.2879 4.2879 7.2847 7.2847 7.7757 7.7757 10.9983 10.9983 13.2914 13.2914 k = 0.2766 0.1597 0.1129 ( 1877 PWs) bands (ev): -17.9939 -17.9939 -17.9902 -17.9902 -16.9559 -16.9559 -16.9515 -16.9515 -16.9470 -16.9470 -3.0001 -3.0001 4.1222 4.1222 7.2590 7.2590 7.7500 7.7500 10.9573 10.9573 13.2343 13.2343 k = 0.2872 0.1658 0.1173 ( 1877 PWs) bands (ev): -17.9938 -17.9938 -17.9899 -17.9899 -16.9560 -16.9560 -16.9512 -16.9512 -16.9467 -16.9467 -2.9438 -2.9438 3.9597 3.9597 7.2341 7.2341 7.7250 7.7250 10.9187 10.9187 13.1770 13.1770 k = 0.2979 0.1720 0.1216 ( 1877 PWs) bands (ev): -17.9937 -17.9937 -17.9896 -17.9896 -16.9561 -16.9561 -16.9509 -16.9509 -16.9463 -16.9463 -2.8864 -2.8864 3.8007 3.8007 7.2102 7.2102 7.7009 7.7009 10.8823 10.8823 13.1203 13.1203 k = 0.3085 0.1781 0.1259 ( 1871 PWs) bands (ev): -17.9937 -17.9937 -17.9894 -17.9894 -16.9562 -16.9562 -16.9506 -16.9506 -16.9460 -16.9460 -2.8284 -2.8284 3.6456 3.6456 7.1871 7.1871 7.6777 7.6777 10.8483 10.8483 13.0646 13.0646 k = 0.3191 0.1843 0.1303 ( 1877 PWs) bands (ev): -17.9936 -17.9936 -17.9892 -17.9892 -16.9563 -16.9563 -16.9503 -16.9503 -16.9457 -16.9457 -2.7698 -2.7698 3.4947 3.4947 7.1651 7.1651 7.6554 7.6554 10.8165 10.8165 13.0105 13.0105 k = 0.3298 0.1904 0.1346 ( 1886 PWs) bands (ev): -17.9936 -17.9936 -17.9889 -17.9889 -16.9563 -16.9563 -16.9500 -16.9500 -16.9454 -16.9454 -2.7110 -2.7110 3.3484 3.3484 7.1441 7.1441 7.6341 7.6341 10.7869 10.7869 12.9583 12.9583 k = 0.3404 0.1965 0.1390 ( 1874 PWs) bands (ev): -17.9936 -17.9936 -17.9887 -17.9887 -16.9564 -16.9564 -16.9498 -16.9498 -16.9451 -16.9451 -2.6522 -2.6522 3.2071 3.2071 7.1241 7.1241 7.6140 7.6140 10.7594 10.7594 12.9084 12.9084 k = 0.3511 0.2027 0.1433 ( 1868 PWs) bands (ev): -17.9935 -17.9935 -17.9885 -17.9885 -16.9565 -16.9565 -16.9495 -16.9495 -16.9448 -16.9448 -2.5939 -2.5939 3.0712 3.0712 7.1053 7.1053 7.5949 7.5949 10.7341 10.7341 12.8609 12.8609 k = 0.3617 0.2088 0.1477 ( 1868 PWs) bands (ev): -17.9935 -17.9935 -17.9883 -17.9883 -16.9566 -16.9566 -16.9493 -16.9493 -16.9445 -16.9445 -2.5362 -2.5362 2.9410 2.9410 7.0876 7.0876 7.5770 7.5770 10.7107 10.7107 12.8161 12.8161 k = 0.3723 0.2150 0.1520 ( 1868 PWs) bands (ev): -17.9934 -17.9934 -17.9881 -17.9881 -16.9567 -16.9567 -16.9490 -16.9490 -16.9443 -16.9443 -2.4796 -2.4796 2.8172 2.8172 7.0711 7.0711 7.5603 7.5603 10.6894 10.6894 12.7741 12.7741 k = 0.3830 0.2211 0.1564 ( 1874 PWs) bands (ev): -17.9934 -17.9934 -17.9879 -17.9879 -16.9568 -16.9568 -16.9488 -16.9488 -16.9440 -16.9440 -2.4247 -2.4247 2.7001 2.7001 7.0559 7.0559 7.5448 7.5448 10.6700 10.6700 12.7351 12.7351 k = 0.3936 0.2273 0.1607 ( 1874 PWs) bands (ev): -17.9934 -17.9934 -17.9877 -17.9877 -16.9568 -16.9568 -16.9486 -16.9486 -16.9438 -16.9438 -2.3717 -2.3717 2.5903 2.5903 7.0418 7.0418 7.5306 7.5306 10.6524 10.6524 12.6992 12.6992 k = 0.4043 0.2334 0.1650 ( 1877 PWs) bands (ev): -17.9933 -17.9933 -17.9876 -17.9876 -16.9569 -16.9569 -16.9484 -16.9484 -16.9436 -16.9436 -2.3214 -2.3214 2.4883 2.4883 7.0290 7.0290 7.5176 7.5176 10.6367 10.6367 12.6665 12.6665 k = 0.4149 0.2395 0.1694 ( 1868 PWs) bands (ev): -17.9933 -17.9933 -17.9874 -17.9874 -16.9570 -16.9570 -16.9482 -16.9482 -16.9434 -16.9434 -2.2741 -2.2741 2.3948 2.3948 7.0175 7.0175 7.5060 7.5060 10.6228 10.6228 12.6370 12.6370 k = 0.4255 0.2457 0.1737 ( 1874 PWs) bands (ev): -17.9933 -17.9933 -17.9873 -17.9873 -16.9570 -16.9570 -16.9481 -16.9481 -16.9432 -16.9432 -2.2305 -2.2305 2.3103 2.3103 7.0074 7.0074 7.4957 7.4957 10.6107 10.6107 12.6108 12.6108 k = 0.4362 0.2518 0.1781 ( 1877 PWs) bands (ev): -17.9933 -17.9933 -17.9872 -17.9872 -16.9571 -16.9571 -16.9479 -16.9479 -16.9431 -16.9431 -2.1912 -2.1912 2.2355 2.2355 6.9985 6.9985 7.4867 7.4867 10.6002 10.6002 12.5881 12.5881 k = 0.4468 0.2580 0.1824 ( 1877 PWs) bands (ev): -17.9932 -17.9932 -17.9871 -17.9871 -16.9571 -16.9571 -16.9478 -16.9478 -16.9430 -16.9430 -2.1567 -2.1567 2.1710 2.1710 6.9910 6.9910 7.4791 7.4791 10.5914 10.5914 12.5687 12.5687 k = 0.4574 0.2641 0.1868 ( 1871 PWs) bands (ev): -17.9932 -17.9932 -17.9870 -17.9870 -16.9571 -16.9571 -16.9477 -16.9477 -16.9429 -16.9429 -2.1275 -2.1275 2.1172 2.1172 6.9848 6.9848 7.4729 7.4729 10.5843 10.5843 12.5529 12.5529 k = 0.4681 0.2702 0.1911 ( 1871 PWs) bands (ev): -17.9932 -17.9932 -17.9870 -17.9870 -16.9572 -16.9572 -16.9476 -16.9476 -16.9428 -16.9428 -2.1043 -2.1043 2.0748 2.0748 6.9800 6.9800 7.4680 7.4680 10.5788 10.5788 12.5405 12.5405 k = 0.4787 0.2764 0.1954 ( 1871 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9476 -16.9476 -16.9427 -16.9427 -2.0874 -2.0874 2.0442 2.0442 6.9766 6.9766 7.4645 7.4645 10.5748 10.5748 12.5317 12.5317 k = 0.4894 0.2825 0.1998 ( 1877 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0771 -2.0771 2.0257 2.0257 6.9745 6.9745 7.4624 7.4624 10.5725 10.5725 12.5263 12.5263 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0736 -2.0736 2.0195 2.0195 6.9738 6.9738 7.4617 7.4617 10.5717 10.5717 12.5246 12.5246 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0736 -2.0736 2.0195 2.0195 6.9738 6.9738 7.4617 7.4617 10.5717 10.5717 12.5246 12.5246 k = 0.5037 0.2781 0.2101 ( 1888 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0727 -2.0727 2.0208 2.0208 6.9674 6.9674 7.4542 7.4542 10.5826 10.5826 12.5023 12.5023 k = 0.5074 0.2674 0.2161 ( 1879 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0701 -2.0701 2.0249 2.0249 6.9478 6.9478 7.4324 7.4324 10.6147 10.6147 12.4212 12.4212 k = 0.5110 0.2568 0.2221 ( 1877 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0656 -2.0656 2.0317 2.0317 6.9143 6.9143 7.3988 7.3988 10.6659 10.6659 12.3100 12.3100 k = 0.5147 0.2462 0.2281 ( 1873 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9570 -16.9570 -16.9475 -16.9475 -16.9428 -16.9428 -2.0595 -2.0595 2.0411 2.0411 6.8660 6.8660 7.3565 7.3565 10.7331 10.7331 12.1907 12.1907 k = 0.5184 0.2356 0.2341 ( 1875 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9569 -16.9569 -16.9475 -16.9475 -16.9428 -16.9428 -2.0515 -2.0515 2.0533 2.0533 6.8019 6.8019 7.3091 7.3091 10.8117 10.8117 12.0738 12.0738 k = 0.5221 0.2250 0.2401 ( 1872 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9568 -16.9568 -16.9474 -16.9474 -16.9429 -16.9429 -2.0419 -2.0419 2.0682 2.0682 6.7220 6.7220 7.2595 7.2595 10.8954 10.8954 11.9668 11.9668 k = 0.5257 0.2144 0.2461 ( 1872 PWs) bands (ev): -17.9929 -17.9929 -17.9869 -17.9869 -16.9567 -16.9567 -16.9474 -16.9474 -16.9429 -16.9429 -2.0306 -2.0306 2.0857 2.0857 6.6272 6.6272 7.2096 7.2096 10.9746 10.9746 11.8788 11.8788 k = 0.5294 0.2038 0.2522 ( 1868 PWs) bands (ev): -17.9928 -17.9928 -17.9869 -17.9869 -16.9565 -16.9565 -16.9474 -16.9474 -16.9430 -16.9430 -2.0176 -2.0176 2.1059 2.1059 6.5193 6.5193 7.1602 7.1602 11.0352 11.0352 11.8228 11.8228 k = 0.5331 0.1932 0.2582 ( 1870 PWs) bands (ev): -17.9927 -17.9927 -17.9870 -17.9870 -16.9564 -16.9564 -16.9473 -16.9473 -16.9431 -16.9431 -2.0031 -2.0031 2.1288 2.1288 6.4004 6.4004 7.1113 7.1113 11.0603 11.0603 11.8143 11.8143 k = 0.5368 0.1825 0.2642 ( 1865 PWs) bands (ev): -17.9926 -17.9926 -17.9870 -17.9870 -16.9562 -16.9562 -16.9473 -16.9473 -16.9432 -16.9432 -1.9869 -1.9869 2.1543 2.1543 6.2728 6.2728 7.0627 7.0627 11.0418 11.0418 11.8603 11.8603 k = 0.5404 0.1719 0.2702 ( 1863 PWs) bands (ev): -17.9925 -17.9925 -17.9870 -17.9870 -16.9560 -16.9560 -16.9472 -16.9472 -16.9432 -16.9432 -1.9693 -1.9693 2.1824 2.1824 6.1385 6.1385 7.0141 7.0141 10.9877 10.9877 11.9513 11.9513 k = 0.5441 0.1613 0.2762 ( 1865 PWs) bands (ev): -17.9924 -17.9924 -17.9870 -17.9870 -16.9558 -16.9558 -16.9472 -16.9472 -16.9433 -16.9433 -1.9502 -1.9502 2.2131 2.2131 5.9993 5.9993 6.9654 6.9654 10.9123 10.9123 12.0720 12.0720 k = 0.5478 0.1507 0.2822 ( 1867 PWs) bands (ev): -17.9923 -17.9923 -17.9870 -17.9870 -16.9556 -16.9556 -16.9471 -16.9471 -16.9434 -16.9434 -1.9298 -1.9298 2.2463 2.2463 5.8565 5.8565 6.9166 6.9166 10.8261 10.8261 12.2107 12.2107 k = 0.5515 0.1401 0.2882 ( 1871 PWs) bands (ev): -17.9922 -17.9922 -17.9870 -17.9870 -16.9554 -16.9554 -16.9470 -16.9470 -16.9435 -16.9435 -1.9080 -1.9080 2.2820 2.2820 5.7114 5.7114 6.8675 6.8675 10.7353 10.7353 12.3602 12.3602 k = 0.5551 0.1295 0.2942 ( 1867 PWs) bands (ev): -17.9920 -17.9920 -17.9871 -17.9871 -16.9552 -16.9552 -16.9470 -16.9470 -16.9435 -16.9435 -1.8851 -1.8851 2.3203 2.3203 5.5652 5.5652 6.8183 6.8183 10.6431 10.6431 12.5162 12.5162 k = 0.5588 0.1189 0.3002 ( 1864 PWs) bands (ev): -17.9919 -17.9919 -17.9871 -17.9871 -16.9550 -16.9550 -16.9469 -16.9469 -16.9436 -16.9436 -1.8611 -1.8611 2.3609 2.3609 5.4185 5.4185 6.7691 6.7691 10.5515 10.5515 12.6752 12.6752 k = 0.5625 0.1083 0.3062 ( 1862 PWs) bands (ev): -17.9918 -17.9918 -17.9871 -17.9871 -16.9548 -16.9548 -16.9469 -16.9469 -16.9436 -16.9436 -1.8361 -1.8361 2.4039 2.4039 5.2723 5.2723 6.7199 6.7199 10.4616 10.4616 12.8347 12.8347 k = 0.5662 0.0976 0.3122 ( 1860 PWs) bands (ev): -17.9916 -17.9916 -17.9871 -17.9871 -16.9546 -16.9546 -16.9469 -16.9469 -16.9436 -16.9436 -1.8103 -1.8103 2.4492 2.4492 5.1272 5.1272 6.6711 6.6711 10.3740 10.3740 12.9918 12.9918 k = 0.5699 0.0870 0.3182 ( 1859 PWs) bands (ev): -17.9915 -17.9915 -17.9871 -17.9871 -16.9545 -16.9545 -16.9469 -16.9469 -16.9436 -16.9436 -1.7837 -1.7837 2.4967 2.4967 4.9838 4.9838 6.6227 6.6227 10.2892 10.2892 13.1428 13.1428 k = 0.5735 0.0764 0.3242 ( 1857 PWs) bands (ev): -17.9914 -17.9914 -17.9871 -17.9871 -16.9543 -16.9543 -16.9469 -16.9469 -16.9436 -16.9436 -1.7566 -1.7566 2.5463 2.5463 4.8428 4.8428 6.5749 6.5749 10.2073 10.2073 13.2831 13.2831 k = 0.5772 0.0658 0.3302 ( 1857 PWs) bands (ev): -17.9912 -17.9912 -17.9872 -17.9872 -16.9541 -16.9541 -16.9469 -16.9469 -16.9435 -16.9435 -1.7291 -1.7291 2.5978 2.5978 4.7048 4.7048 6.5278 6.5278 10.1287 10.1287 13.4057 13.4057 k = 0.5809 0.0552 0.3362 ( 1857 PWs) bands (ev): -17.9911 -17.9911 -17.9872 -17.9872 -16.9540 -16.9540 -16.9470 -16.9470 -16.9434 -16.9434 -1.7014 -1.7014 2.6511 2.6511 4.5704 4.5704 6.4817 6.4817 10.0533 10.0533 13.5011 13.5011 k = 0.5846 0.0446 0.3422 ( 1861 PWs) bands (ev): -17.9910 -17.9910 -17.9872 -17.9872 -16.9538 -16.9538 -16.9470 -16.9470 -16.9433 -16.9433 -1.6738 -1.6738 2.7058 2.7058 4.4402 4.4402 6.4366 6.4366 9.9814 9.9814 13.5587 13.5587 k = 0.5882 0.0340 0.3482 ( 1857 PWs) bands (ev): -17.9909 -17.9909 -17.9872 -17.9872 -16.9537 -16.9537 -16.9471 -16.9471 -16.9431 -16.9431 -1.6463 -1.6463 2.7617 2.7617 4.3151 4.3151 6.3927 6.3927 9.9129 9.9129 13.5706 13.5706 k = 0.5919 0.0233 0.3542 ( 1859 PWs) bands (ev): -17.9907 -17.9907 -17.9872 -17.9872 -16.9536 -16.9536 -16.9472 -16.9472 -16.9429 -16.9429 -1.6194 -1.6194 2.8182 2.8182 4.1959 4.1959 6.3501 6.3501 9.8478 9.8478 13.5368 13.5368 k = 0.5956 0.0127 0.3602 ( 1861 PWs) bands (ev): -17.9906 -17.9906 -17.9872 -17.9872 -16.9535 -16.9535 -16.9473 -16.9473 -16.9427 -16.9427 -1.5932 -1.5932 2.8745 2.8745 4.0838 4.0838 6.3090 6.3090 9.7862 9.7862 13.4655 13.4655 k = 0.5993 0.0021 0.3662 ( 1863 PWs) bands (ev): -17.9906 -17.9906 -17.9872 -17.9872 -16.9535 -16.9535 -16.9474 -16.9474 -16.9425 -16.9425 -1.5680 -1.5680 2.9296 2.9296 3.9803 3.9803 6.2694 6.2694 9.7281 9.7281 13.3673 13.3673 k = 0.6029-0.0085 0.3722 ( 1865 PWs) bands (ev): -17.9905 -17.9905 -17.9872 -17.9872 -16.9534 -16.9534 -16.9476 -16.9476 -16.9422 -16.9422 -1.5442 -1.5442 2.9816 2.9816 3.8874 3.8874 6.2315 6.2315 9.6736 9.6736 13.2515 13.2515 k = 0.6066-0.0191 0.3782 ( 1871 PWs) bands (ev): -17.9904 -17.9904 -17.9871 -17.9871 -16.9534 -16.9534 -16.9477 -16.9477 -16.9420 -16.9420 -1.5221 -1.5221 3.0279 3.0279 3.8084 3.8084 6.1954 6.1954 9.6225 9.6225 13.1248 13.1248 k = 0.6103-0.0297 0.3842 ( 1868 PWs) bands (ev): -17.9904 -17.9904 -17.9871 -17.9871 -16.9534 -16.9534 -16.9478 -16.9478 -16.9417 -16.9417 -1.5020 -1.5020 3.0647 3.0647 3.7474 3.7474 6.1611 6.1611 9.5750 9.5750 12.9915 12.9915 k = 0.6140-0.0403 0.3902 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9479 -16.9479 -16.9415 -16.9415 -1.4843 -1.4843 3.0871 3.0871 3.7094 3.7094 6.1288 6.1288 9.5310 9.5310 12.8547 12.8547 k = 0.6176-0.0509 0.3962 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9481 -16.9481 -16.9413 -16.9413 -1.4693 -1.4693 3.0919 3.0919 3.6983 3.6983 6.0985 6.0985 9.4906 9.4906 12.7162 12.7162 k = 0.6213-0.0616 0.4022 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9410 -16.9410 -1.4573 -1.4573 3.0796 3.0796 3.7139 3.7139 6.0703 6.0703 9.4536 9.4536 12.5774 12.5774 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.6188-0.0686 0.4185 ( 1862 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4483 -1.4483 3.0563 3.0563 3.7523 3.7523 6.0341 6.0341 9.4337 9.4337 12.4403 12.4403 k = 0.6125-0.0650 0.4287 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4472 -1.4472 3.0601 3.0601 3.7544 3.7544 6.0041 6.0041 9.4736 9.4736 12.4434 12.4434 k = 0.6062-0.0613 0.4389 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9483 -16.9483 -16.9409 -16.9409 -1.4452 -1.4452 3.0664 3.0664 3.7579 3.7579 5.9559 5.9559 9.5383 9.5383 12.4487 12.4487 k = 0.6000-0.0577 0.4491 ( 1862 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9409 -16.9409 -1.4425 -1.4425 3.0752 3.0752 3.7627 3.7627 5.8918 5.8918 9.6255 9.6255 12.4561 12.4561 k = 0.5938-0.0541 0.4593 ( 1860 PWs) bands (ev): -17.9902 -17.9902 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9410 -16.9410 -1.4391 -1.4391 3.0866 3.0866 3.7686 3.7686 5.8146 5.8146 9.7323 9.7323 12.4658 12.4658 k = 0.5875-0.0505 0.4695 ( 1861 PWs) bands (ev): -17.9901 -17.9901 -17.9871 -17.9871 -16.9533 -16.9533 -16.9482 -16.9482 -16.9410 -16.9410 -1.4351 -1.4351 3.1004 3.1004 3.7755 3.7755 5.7269 5.7269 9.8558 9.8558 12.4778 12.4778 k = 0.5813-0.0469 0.4797 ( 1861 PWs) bands (ev): -17.9901 -17.9901 -17.9871 -17.9871 -16.9532 -16.9532 -16.9481 -16.9481 -16.9411 -16.9411 -1.4305 -1.4305 3.1167 3.1167 3.7832 3.7832 5.6317 5.6317 9.9931 9.9931 12.4923 12.4923 k = 0.5750-0.0433 0.4899 ( 1865 PWs) bands (ev): -17.9900 -17.9900 -17.9872 -17.9872 -16.9532 -16.9532 -16.9481 -16.9481 -16.9412 -16.9412 -1.4253 -1.4253 3.1354 3.1354 3.7913 3.7913 5.5315 5.5315 10.1414 10.1414 12.5097 12.5097 k = 0.5687-0.0397 0.5001 ( 1863 PWs) bands (ev): -17.9900 -17.9900 -17.9872 -17.9872 -16.9531 -16.9531 -16.9480 -16.9480 -16.9413 -16.9413 -1.4198 -1.4198 3.1564 3.1564 3.7994 3.7994 5.4287 5.4287 10.2978 10.2978 12.5303 12.5303 k = 0.5625-0.0361 0.5103 ( 1860 PWs) bands (ev): -17.9899 -17.9899 -17.9872 -17.9872 -16.9530 -16.9530 -16.9479 -16.9479 -16.9414 -16.9414 -1.4139 -1.4139 3.1797 3.1797 3.8071 3.8071 5.3256 5.3256 10.4595 10.4595 12.5549 12.5549 k = 0.5563-0.0325 0.5205 ( 1862 PWs) bands (ev): -17.9899 -17.9899 -17.9873 -17.9873 -16.9530 -16.9530 -16.9478 -16.9478 -16.9416 -16.9416 -1.4078 -1.4078 3.2053 3.2053 3.8136 3.8136 5.2243 5.2243 10.6236 10.6236 12.5843 12.5843 k = 0.5500-0.0289 0.5307 ( 1858 PWs) bands (ev): -17.9898 -17.9898 -17.9873 -17.9873 -16.9529 -16.9529 -16.9478 -16.9478 -16.9417 -16.9417 -1.4016 -1.4016 3.2329 3.2329 3.8183 3.8183 5.1270 5.1270 10.7867 10.7867 12.6201 12.6201 k = 0.5437-0.0253 0.5409 ( 1862 PWs) bands (ev): -17.9898 -17.9898 -17.9873 -17.9873 -16.9528 -16.9528 -16.9477 -16.9477 -16.9418 -16.9418 -1.3954 -1.3954 3.2623 3.2623 3.8202 3.8202 5.0358 5.0358 10.9449 10.9449 12.6642 12.6642 k = 0.5375-0.0217 0.5511 ( 1864 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9528 -16.9528 -16.9476 -16.9476 -16.9419 -16.9419 -1.3895 -1.3895 3.2934 3.2934 3.8183 3.8183 4.9528 4.9528 11.0937 11.0937 12.7193 12.7193 k = 0.5312-0.0180 0.5613 ( 1866 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9527 -16.9527 -16.9475 -16.9475 -16.9420 -16.9420 -1.3839 -1.3839 3.3256 3.3256 3.8116 3.8116 4.8801 4.8801 11.2280 11.2280 12.7887 12.7887 k = 0.5250-0.0144 0.5715 ( 1870 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9527 -16.9527 -16.9474 -16.9474 -16.9421 -16.9421 -1.3789 -1.3789 3.3582 3.3582 3.7998 3.7998 4.8197 4.8197 11.3425 11.3425 12.8757 12.8757 k = 0.5188-0.0108 0.5818 ( 1868 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9526 -16.9526 -16.9474 -16.9474 -16.9422 -16.9422 -1.3747 -1.3747 3.3899 3.3899 3.7834 3.7834 4.7728 4.7728 11.4328 11.4328 12.9825 12.9825 k = 0.5125-0.0072 0.5920 ( 1868 PWs) bands (ev): -17.9896 -17.9896 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9422 -16.9422 -1.3714 -1.3714 3.4184 3.4184 3.7644 3.7644 4.7401 4.7401 11.4963 11.4963 13.1088 13.1088 k = 0.5062-0.0036 0.6022 ( 1864 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3692 -1.3692 3.4396 3.4396 3.7478 3.7478 4.7213 4.7213 11.5330 11.5330 13.2495 13.2495 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3684 -1.3684 3.4480 3.4480 3.7407 3.7407 4.7153 4.7153 11.5445 11.5445 13.3614 13.3614 k = 0.5000 0.0000 0.6124 ( 1856 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3684 -1.3684 3.4480 3.4480 3.7407 3.7407 4.7153 4.7153 11.5445 11.5445 13.3614 13.3614 k = 0.5000 0.0074 0.6019 ( 1864 PWs) bands (ev): -17.9895 -17.9895 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3699 -1.3699 3.4462 3.4462 3.7387 3.7387 4.7249 4.7249 11.5402 11.5402 13.3566 13.3566 k = 0.5000 0.0148 0.5914 ( 1868 PWs) bands (ev): -17.9896 -17.9896 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9423 -16.9423 -1.3744 -1.3744 3.4399 3.4399 3.7348 3.7348 4.7530 4.7530 11.5277 11.5277 13.3319 13.3319 k = 0.5000 0.0222 0.5810 ( 1870 PWs) bands (ev): -17.9896 -17.9896 -17.9875 -17.9875 -16.9526 -16.9526 -16.9473 -16.9473 -16.9424 -16.9424 -1.3819 -1.3819 3.4262 3.4262 3.7339 3.7339 4.7972 4.7972 11.5077 11.5077 13.2821 13.2821 k = 0.5000 0.0296 0.5705 ( 1870 PWs) bands (ev): -17.9896 -17.9896 -17.9874 -17.9874 -16.9526 -16.9526 -16.9472 -16.9472 -16.9424 -16.9424 -1.3922 -1.3922 3.4020 3.4020 3.7416 3.7416 4.8550 4.8550 11.4812 11.4812 13.2169 13.2169 k = 0.5000 0.0370 0.5600 ( 1866 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9527 -16.9527 -16.9472 -16.9472 -16.9425 -16.9425 -1.4051 -1.4051 3.3664 3.3664 3.7613 3.7613 4.9235 4.9235 11.4496 11.4496 13.1441 13.1441 k = 0.5000 0.0444 0.5496 ( 1864 PWs) bands (ev): -17.9897 -17.9897 -17.9874 -17.9874 -16.9527 -16.9527 -16.9472 -16.9472 -16.9426 -16.9426 -1.4206 -1.4206 3.3209 3.3209 3.7936 3.7936 5.0005 5.0005 11.4143 11.4143 13.0676 13.0676 k = 0.5000 0.0518 0.5391 ( 1860 PWs) bands (ev): -17.9898 -17.9898 -17.9874 -17.9874 -16.9527 -16.9527 -16.9471 -16.9471 -16.9427 -16.9427 -1.4385 -1.4385 3.2681 3.2681 3.8375 3.8375 5.0840 5.0840 11.3765 11.3765 12.9896 12.9896 k = 0.5000 0.0592 0.5286 ( 1858 PWs) bands (ev): -17.9899 -17.9899 -17.9874 -17.9874 -16.9528 -16.9528 -16.9471 -16.9471 -16.9428 -16.9428 -1.4585 -1.4585 3.2103 3.2103 3.8918 3.8918 5.1725 5.1725 11.3376 11.3376 12.9112 12.9112 k = 0.5000 0.0666 0.5182 ( 1860 PWs) bands (ev): -17.9900 -17.9900 -17.9874 -17.9874 -16.9529 -16.9529 -16.9470 -16.9470 -16.9429 -16.9429 -1.4803 -1.4803 3.1496 3.1496 3.9552 3.9552 5.2649 5.2649 11.2986 11.2986 12.8331 12.8331 k = 0.5000 0.0740 0.5077 ( 1860 PWs) bands (ev): -17.9901 -17.9901 -17.9874 -17.9874 -16.9530 -16.9530 -16.9470 -16.9470 -16.9431 -16.9431 -1.5039 -1.5039 3.0871 3.0871 4.0269 4.0269 5.3603 5.3603 11.2605 11.2605 12.7557 12.7557 k = 0.5000 0.0814 0.4972 ( 1860 PWs) bands (ev): -17.9902 -17.9902 -17.9873 -17.9873 -16.9530 -16.9530 -16.9469 -16.9469 -16.9432 -16.9432 -1.5288 -1.5288 3.0241 3.0241 4.1061 4.1061 5.4578 5.4578 11.2242 11.2242 12.6792 12.6792 k = 0.5000 0.0888 0.4868 ( 1860 PWs) bands (ev): -17.9903 -17.9903 -17.9873 -17.9873 -16.9531 -16.9531 -16.9469 -16.9469 -16.9433 -16.9433 -1.5550 -1.5550 2.9611 2.9611 4.1924 4.1924 5.5568 5.5568 11.1905 11.1905 12.6038 12.6038 k = 0.5000 0.0962 0.4763 ( 1866 PWs) bands (ev): -17.9905 -17.9905 -17.9873 -17.9873 -16.9533 -16.9533 -16.9468 -16.9468 -16.9434 -16.9434 -1.5821 -1.5821 2.8987 2.8987 4.2851 4.2851 5.6568 5.6568 11.1600 11.1600 12.5295 12.5295 k = 0.5000 0.1036 0.4658 ( 1858 PWs) bands (ev): -17.9906 -17.9906 -17.9873 -17.9873 -16.9534 -16.9534 -16.9468 -16.9468 -16.9435 -16.9435 -1.6098 -1.6098 2.8373 2.8373 4.3839 4.3839 5.7571 5.7571 11.1334 11.1334 12.4564 12.4564 k = 0.5000 0.1110 0.4554 ( 1858 PWs) bands (ev): -17.9907 -17.9907 -17.9873 -17.9873 -16.9535 -16.9535 -16.9467 -16.9467 -16.9436 -16.9436 -1.6381 -1.6381 2.7773 2.7773 4.4883 4.4883 5.8574 5.8574 11.1113 11.1113 12.3842 12.3842 k = 0.5000 0.1184 0.4449 ( 1864 PWs) bands (ev): -17.9909 -17.9909 -17.9872 -17.9872 -16.9537 -16.9537 -16.9467 -16.9467 -16.9437 -16.9437 -1.6666 -1.6666 2.7188 2.7188 4.5979 4.5979 5.9571 5.9571 11.0943 11.0943 12.3130 12.3130 k = 0.5000 0.1258 0.4344 ( 1862 PWs) bands (ev): -17.9910 -17.9910 -17.9872 -17.9872 -16.9538 -16.9538 -16.9467 -16.9467 -16.9438 -16.9438 -1.6952 -1.6952 2.6621 2.6621 4.7123 4.7123 6.0558 6.0558 11.0828 11.0828 12.2424 12.2424 k = 0.5000 0.1332 0.4240 ( 1862 PWs) bands (ev): -17.9912 -17.9912 -17.9872 -17.9872 -16.9540 -16.9540 -16.9467 -16.9467 -16.9438 -16.9438 -1.7237 -1.7237 2.6072 2.6072 4.8311 4.8311 6.1531 6.1531 11.0774 11.0774 12.1724 12.1724 k = 0.5000 0.1406 0.4135 ( 1866 PWs) bands (ev): -17.9913 -17.9913 -17.9872 -17.9872 -16.9542 -16.9542 -16.9467 -16.9467 -16.9438 -16.9438 -1.7518 -1.7518 2.5545 2.5545 4.9539 4.9539 6.2486 6.2486 11.0784 11.0784 12.1025 12.1025 k = 0.5000 0.1480 0.4030 ( 1866 PWs) bands (ev): -17.9914 -17.9914 -17.9871 -17.9871 -16.9544 -16.9544 -16.9467 -16.9467 -16.9438 -16.9438 -1.7795 -1.7795 2.5038 2.5038 5.0802 5.0802 6.3417 6.3417 11.0864 11.0864 12.0324 12.0324 k = 0.5000 0.1554 0.3925 ( 1860 PWs) bands (ev): -17.9916 -17.9916 -17.9871 -17.9871 -16.9546 -16.9546 -16.9468 -16.9468 -16.9438 -16.9438 -1.8065 -1.8065 2.4554 2.4554 5.2096 5.2096 6.4322 6.4322 11.1018 11.1018 11.9617 11.9617 k = 0.5000 0.1628 0.3821 ( 1864 PWs) bands (ev): -17.9917 -17.9917 -17.9871 -17.9871 -16.9548 -16.9548 -16.9468 -16.9468 -16.9437 -16.9437 -1.8328 -1.8328 2.4093 2.4093 5.3416 5.3416 6.5197 6.5197 11.1250 11.1250 11.8900 11.8900 k = 0.5000 0.1702 0.3716 ( 1860 PWs) bands (ev): -17.9919 -17.9919 -17.9871 -17.9871 -16.9550 -16.9550 -16.9469 -16.9469 -16.9437 -16.9437 -1.8582 -1.8582 2.3657 2.3657 5.4757 5.4757 6.6039 6.6039 11.1562 11.1562 11.8165 11.8165 k = 0.5000 0.1776 0.3611 ( 1864 PWs) bands (ev): -17.9920 -17.9920 -17.9871 -17.9871 -16.9552 -16.9552 -16.9470 -16.9470 -16.9436 -16.9436 -1.8826 -1.8826 2.3244 2.3244 5.6112 5.6112 6.6845 6.6845 11.1957 11.1957 11.7407 11.7407 k = 0.5000 0.1850 0.3507 ( 1860 PWs) bands (ev): -17.9922 -17.9922 -17.9870 -17.9870 -16.9554 -16.9554 -16.9470 -16.9470 -16.9435 -16.9435 -1.9058 -1.9058 2.2856 2.2856 5.7475 5.7475 6.7613 6.7613 11.2438 11.2438 11.6620 11.6620 k = 0.5000 0.1925 0.3402 ( 1862 PWs) bands (ev): -17.9923 -17.9923 -17.9870 -17.9870 -16.9556 -16.9556 -16.9471 -16.9471 -16.9434 -16.9434 -1.9279 -1.9279 2.2494 2.2494 5.8836 5.8836 6.8343 6.8343 11.3003 11.3003 11.5800 11.5800 k = 0.5000 0.1999 0.3297 ( 1862 PWs) bands (ev): -17.9924 -17.9924 -17.9870 -17.9870 -16.9558 -16.9558 -16.9471 -16.9471 -16.9433 -16.9433 -1.9486 -1.9486 2.2157 2.2157 6.0187 6.0187 6.9035 6.9035 11.3641 11.3641 11.4954 11.4954 k = 0.5000 0.2073 0.3193 ( 1866 PWs) bands (ev): -17.9925 -17.9925 -17.9870 -17.9870 -16.9560 -16.9560 -16.9472 -16.9472 -16.9432 -16.9432 -1.9679 -1.9679 2.1846 2.1846 6.1514 6.1514 6.9689 6.9689 11.3913 11.3913 11.4521 11.4521 k = 0.5000 0.2147 0.3088 ( 1866 PWs) bands (ev): -17.9926 -17.9926 -17.9870 -17.9870 -16.9562 -16.9562 -16.9473 -16.9473 -16.9432 -16.9432 -1.9858 -1.9858 2.1561 2.1561 6.2804 6.2804 7.0309 7.0309 11.3034 11.3034 11.5284 11.5284 k = 0.5000 0.2221 0.2983 ( 1866 PWs) bands (ev): -17.9927 -17.9927 -17.9870 -17.9870 -16.9564 -16.9564 -16.9473 -16.9473 -16.9431 -16.9431 -2.0021 -2.0021 2.1303 2.1303 6.4040 6.4040 7.0899 7.0899 11.2060 11.2060 11.6194 11.6194 k = 0.5000 0.2295 0.2879 ( 1866 PWs) bands (ev): -17.9928 -17.9928 -17.9869 -17.9869 -16.9565 -16.9565 -16.9474 -16.9474 -16.9430 -16.9430 -2.0169 -2.0169 2.1071 2.1071 6.5200 6.5200 7.1466 7.1466 11.1061 11.1061 11.7192 11.7192 k = 0.5000 0.2369 0.2774 ( 1870 PWs) bands (ev): -17.9929 -17.9929 -17.9869 -17.9869 -16.9567 -16.9567 -16.9474 -16.9474 -16.9429 -16.9429 -2.0300 -2.0300 2.0866 2.0866 6.6262 6.6262 7.2014 7.2014 11.0061 11.0061 11.8268 11.8268 k = 0.5000 0.2443 0.2669 ( 1874 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9568 -16.9568 -16.9474 -16.9474 -16.9429 -16.9429 -2.0415 -2.0415 2.0688 2.0688 6.7203 6.7203 7.2548 7.2548 10.9089 10.9089 11.9412 11.9412 k = 0.5000 0.2517 0.2565 ( 1878 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9569 -16.9569 -16.9475 -16.9475 -16.9428 -16.9428 -2.0512 -2.0512 2.0538 2.0538 6.8002 6.8002 7.3064 7.3064 10.8176 10.8176 12.0611 12.0611 k = 0.5000 0.2591 0.2460 ( 1876 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9570 -16.9570 -16.9475 -16.9475 -16.9428 -16.9428 -2.0593 -2.0593 2.0414 2.0414 6.8647 6.8647 7.3549 7.3549 10.7359 10.7359 12.1843 12.1843 k = 0.5000 0.2665 0.2355 ( 1876 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0655 -2.0655 2.0318 2.0318 6.9136 6.9136 7.3979 7.3979 10.6673 10.6673 12.3067 12.3067 k = 0.5000 0.2739 0.2251 ( 1876 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0700 -2.0700 2.0250 2.0250 6.9475 6.9475 7.4321 7.4321 10.6153 10.6153 12.4197 12.4197 k = 0.5000 0.2813 0.2146 ( 1890 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0727 -2.0727 2.0208 2.0208 6.9673 6.9673 7.4541 7.4541 10.5827 10.5827 12.5019 12.5019 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0736 -2.0736 2.0195 2.0195 6.9738 6.9738 7.4617 7.4617 10.5717 10.5717 12.5246 12.5246 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0736 -2.0736 2.0195 2.0195 6.9738 6.9738 7.4617 7.4617 10.5717 10.5717 12.5246 12.5246 k = 0.4963 0.2866 0.2161 ( 1888 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9572 -16.9572 -16.9475 -16.9475 -16.9427 -16.9427 -2.0727 -2.0727 2.0208 2.0208 6.9674 6.9674 7.4542 7.4542 10.5826 10.5826 12.5023 12.5023 k = 0.4926 0.2844 0.2281 ( 1879 PWs) bands (ev): -17.9932 -17.9932 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0701 -2.0701 2.0249 2.0249 6.9478 6.9478 7.4324 7.4324 10.6147 10.6147 12.4212 12.4212 k = 0.4890 0.2823 0.2401 ( 1877 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9571 -16.9571 -16.9475 -16.9475 -16.9427 -16.9427 -2.0656 -2.0656 2.0317 2.0317 6.9143 6.9143 7.3988 7.3988 10.6659 10.6659 12.3100 12.3100 k = 0.4853 0.2802 0.2522 ( 1873 PWs) bands (ev): -17.9931 -17.9931 -17.9869 -17.9869 -16.9570 -16.9570 -16.9475 -16.9475 -16.9428 -16.9428 -2.0595 -2.0595 2.0411 2.0411 6.8660 6.8660 7.3565 7.3565 10.7331 10.7331 12.1907 12.1907 k = 0.4816 0.2781 0.2642 ( 1875 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9569 -16.9569 -16.9475 -16.9475 -16.9428 -16.9428 -2.0515 -2.0515 2.0533 2.0533 6.8019 6.8019 7.3091 7.3091 10.8117 10.8117 12.0738 12.0738 k = 0.4779 0.2759 0.2762 ( 1872 PWs) bands (ev): -17.9930 -17.9930 -17.9869 -17.9869 -16.9568 -16.9568 -16.9474 -16.9474 -16.9429 -16.9429 -2.0419 -2.0419 2.0682 2.0682 6.7220 6.7220 7.2595 7.2595 10.8954 10.8954 11.9668 11.9668 k = 0.4743 0.2738 0.2882 ( 1872 PWs) bands (ev): -17.9929 -17.9929 -17.9869 -17.9869 -16.9567 -16.9567 -16.9474 -16.9474 -16.9429 -16.9429 -2.0306 -2.0306 2.0857 2.0857 6.6272 6.6272 7.2096 7.2096 10.9746 10.9746 11.8788 11.8788 k = 0.4706 0.2717 0.3002 ( 1868 PWs) bands (ev): -17.9928 -17.9928 -17.9869 -17.9869 -16.9565 -16.9565 -16.9474 -16.9474 -16.9430 -16.9430 -2.0176 -2.0176 2.1059 2.1059 6.5193 6.5193 7.1602 7.1602 11.0352 11.0352 11.8228 11.8228 k = 0.4669 0.2696 0.3122 ( 1870 PWs) bands (ev): -17.9927 -17.9927 -17.9870 -17.9870 -16.9564 -16.9564 -16.9473 -16.9473 -16.9431 -16.9431 -2.0031 -2.0031 2.1288 2.1288 6.4004 6.4004 7.1113 7.1113 11.0603 11.0603 11.8143 11.8143 k = 0.4632 0.2674 0.3242 ( 1865 PWs) bands (ev): -17.9926 -17.9926 -17.9870 -17.9870 -16.9562 -16.9562 -16.9473 -16.9473 -16.9432 -16.9432 -1.9869 -1.9869 2.1543 2.1543 6.2728 6.2728 7.0627 7.0627 11.0418 11.0418 11.8603 11.8603 k = 0.4596 0.2653 0.3362 ( 1863 PWs) bands (ev): -17.9925 -17.9925 -17.9870 -17.9870 -16.9560 -16.9560 -16.9472 -16.9472 -16.9432 -16.9432 -1.9693 -1.9693 2.1824 2.1824 6.1385 6.1385 7.0141 7.0141 10.9877 10.9877 11.9513 11.9513 k = 0.4559 0.2632 0.3482 ( 1865 PWs) bands (ev): -17.9924 -17.9924 -17.9870 -17.9870 -16.9558 -16.9558 -16.9472 -16.9472 -16.9433 -16.9433 -1.9502 -1.9502 2.2131 2.2131 5.9993 5.9993 6.9654 6.9654 10.9123 10.9123 12.0720 12.0720 k = 0.4522 0.2611 0.3602 ( 1867 PWs) bands (ev): -17.9923 -17.9923 -17.9870 -17.9870 -16.9556 -16.9556 -16.9471 -16.9471 -16.9434 -16.9434 -1.9298 -1.9298 2.2463 2.2463 5.8565 5.8565 6.9166 6.9166 10.8261 10.8261 12.2107 12.2107 k = 0.4485 0.2590 0.3722 ( 1871 PWs) bands (ev): -17.9922 -17.9922 -17.9870 -17.9870 -16.9554 -16.9554 -16.9470 -16.9470 -16.9435 -16.9435 -1.9080 -1.9080 2.2820 2.2820 5.7114 5.7114 6.8675 6.8675 10.7353 10.7353 12.3602 12.3602 k = 0.4449 0.2568 0.3842 ( 1867 PWs) bands (ev): -17.9920 -17.9920 -17.9871 -17.9871 -16.9552 -16.9552 -16.9470 -16.9470 -16.9435 -16.9435 -1.8851 -1.8851 2.3203 2.3203 5.5652 5.5652 6.8183 6.8183 10.6431 10.6431 12.5162 12.5162 k = 0.4412 0.2547 0.3962 ( 1864 PWs) bands (ev): -17.9919 -17.9919 -17.9871 -17.9871 -16.9550 -16.9550 -16.9469 -16.9469 -16.9436 -16.9436 -1.8611 -1.8611 2.3609 2.3609 5.4185 5.4185 6.7691 6.7691 10.5515 10.5515 12.6752 12.6752 k = 0.4375 0.2526 0.4082 ( 1862 PWs) bands (ev): -17.9918 -17.9918 -17.9871 -17.9871 -16.9548 -16.9548 -16.9469 -16.9469 -16.9436 -16.9436 -1.8361 -1.8361 2.4039 2.4039 5.2723 5.2723 6.7199 6.7199 10.4616 10.4616 12.8347 12.8347 k = 0.4338 0.2505 0.4203 ( 1860 PWs) bands (ev): -17.9916 -17.9916 -17.9871 -17.9871 -16.9546 -16.9546 -16.9469 -16.9469 -16.9436 -16.9436 -1.8103 -1.8103 2.4492 2.4492 5.1272 5.1272 6.6711 6.6711 10.3740 10.3740 12.9918 12.9918 k = 0.4301 0.2483 0.4323 ( 1859 PWs) bands (ev): -17.9915 -17.9915 -17.9871 -17.9871 -16.9545 -16.9545 -16.9469 -16.9469 -16.9436 -16.9436 -1.7837 -1.7837 2.4967 2.4967 4.9838 4.9838 6.6227 6.6227 10.2892 10.2892 13.1428 13.1428 k = 0.4265 0.2462 0.4443 ( 1857 PWs) bands (ev): -17.9914 -17.9914 -17.9871 -17.9871 -16.9543 -16.9543 -16.9469 -16.9469 -16.9436 -16.9436 -1.7566 -1.7566 2.5463 2.5463 4.8428 4.8428 6.5749 6.5749 10.2073 10.2073 13.2831 13.2831 k = 0.4228 0.2441 0.4563 ( 1857 PWs) bands (ev): -17.9912 -17.9912 -17.9872 -17.9872 -16.9541 -16.9541 -16.9469 -16.9469 -16.9435 -16.9435 -1.7291 -1.7291 2.5978 2.5978 4.7048 4.7048 6.5278 6.5278 10.1287 10.1287 13.4057 13.4057 k = 0.4191 0.2420 0.4683 ( 1857 PWs) bands (ev): -17.9911 -17.9911 -17.9872 -17.9872 -16.9540 -16.9540 -16.9470 -16.9470 -16.9434 -16.9434 -1.7014 -1.7014 2.6511 2.6511 4.5704 4.5704 6.4817 6.4817 10.0533 10.0533 13.5011 13.5011 k = 0.4154 0.2399 0.4803 ( 1861 PWs) bands (ev): -17.9910 -17.9910 -17.9872 -17.9872 -16.9538 -16.9538 -16.9470 -16.9470 -16.9433 -16.9433 -1.6738 -1.6738 2.7058 2.7058 4.4402 4.4402 6.4366 6.4366 9.9814 9.9814 13.5587 13.5587 k = 0.4118 0.2377 0.4923 ( 1857 PWs) bands (ev): -17.9909 -17.9909 -17.9872 -17.9872 -16.9537 -16.9537 -16.9471 -16.9471 -16.9431 -16.9431 -1.6463 -1.6463 2.7617 2.7617 4.3151 4.3151 6.3927 6.3927 9.9129 9.9129 13.5706 13.5706 k = 0.4081 0.2356 0.5043 ( 1859 PWs) bands (ev): -17.9907 -17.9907 -17.9872 -17.9872 -16.9536 -16.9536 -16.9472 -16.9472 -16.9429 -16.9429 -1.6194 -1.6194 2.8182 2.8182 4.1959 4.1959 6.3501 6.3501 9.8478 9.8478 13.5368 13.5368 k = 0.4044 0.2335 0.5163 ( 1861 PWs) bands (ev): -17.9906 -17.9906 -17.9872 -17.9872 -16.9535 -16.9535 -16.9473 -16.9473 -16.9427 -16.9427 -1.5932 -1.5932 2.8745 2.8745 4.0838 4.0838 6.3090 6.3090 9.7862 9.7862 13.4655 13.4655 k = 0.4007 0.2314 0.5283 ( 1863 PWs) bands (ev): -17.9906 -17.9906 -17.9872 -17.9872 -16.9535 -16.9535 -16.9474 -16.9474 -16.9425 -16.9425 -1.5680 -1.5680 2.9296 2.9296 3.9803 3.9803 6.2694 6.2694 9.7281 9.7281 13.3673 13.3673 k = 0.3971 0.2292 0.5403 ( 1865 PWs) bands (ev): -17.9905 -17.9905 -17.9872 -17.9872 -16.9534 -16.9534 -16.9476 -16.9476 -16.9422 -16.9422 -1.5442 -1.5442 2.9816 2.9816 3.8874 3.8874 6.2315 6.2315 9.6736 9.6736 13.2515 13.2515 k = 0.3934 0.2271 0.5523 ( 1871 PWs) bands (ev): -17.9904 -17.9904 -17.9871 -17.9871 -16.9534 -16.9534 -16.9477 -16.9477 -16.9420 -16.9420 -1.5221 -1.5221 3.0279 3.0279 3.8084 3.8084 6.1954 6.1954 9.6225 9.6225 13.1248 13.1248 k = 0.3897 0.2250 0.5643 ( 1868 PWs) bands (ev): -17.9904 -17.9904 -17.9871 -17.9871 -16.9534 -16.9534 -16.9478 -16.9478 -16.9417 -16.9417 -1.5020 -1.5020 3.0647 3.0647 3.7474 3.7474 6.1611 6.1611 9.5750 9.5750 12.9915 12.9915 k = 0.3860 0.2229 0.5764 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9479 -16.9479 -16.9415 -16.9415 -1.4843 -1.4843 3.0871 3.0871 3.7094 3.7094 6.1288 6.1288 9.5310 9.5310 12.8547 12.8547 k = 0.3824 0.2208 0.5884 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9481 -16.9481 -16.9413 -16.9413 -1.4693 -1.4693 3.0919 3.0919 3.6983 3.6983 6.0985 6.0985 9.4906 9.4906 12.7162 12.7162 k = 0.3787 0.2186 0.6004 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9871 -17.9871 -16.9534 -16.9534 -16.9482 -16.9482 -16.9410 -16.9410 -1.4573 -1.4573 3.0796 3.0796 3.7139 3.7139 6.0703 6.0703 9.4536 9.4536 12.5774 12.5774 k = 0.3750 0.2165 0.6124 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.6250-0.0722 0.4082 ( 1850 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9535 -16.9535 -16.9483 -16.9483 -16.9408 -16.9408 -1.4487 -1.4487 3.0550 3.0550 3.7516 3.7516 6.0442 6.0442 9.4203 9.4203 12.4393 12.4393 k = 0.6188-0.0830 0.4082 ( 1854 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9536 -16.9536 -16.9485 -16.9485 -16.9404 -16.9404 -1.4384 -1.4384 3.0068 3.0068 3.8348 3.8348 6.0028 6.0028 9.3676 9.3676 12.2058 12.2058 k = 0.6125-0.0938 0.4082 ( 1860 PWs) bands (ev): -17.9903 -17.9903 -17.9870 -17.9870 -16.9537 -16.9537 -16.9487 -16.9487 -16.9401 -16.9401 -1.4300 -1.4300 2.9599 2.9599 3.9248 3.9248 5.9632 5.9632 9.3170 9.3170 11.9741 11.9741 k = 0.6062-0.1046 0.4082 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9869 -17.9869 -16.9538 -16.9538 -16.9488 -16.9488 -16.9397 -16.9397 -1.4236 -1.4236 2.9150 2.9150 4.0206 4.0206 5.9258 5.9258 9.2684 9.2684 11.7450 11.7450 k = 0.6000-0.1155 0.4082 ( 1864 PWs) bands (ev): -17.9903 -17.9903 -17.9869 -17.9869 -16.9539 -16.9539 -16.9490 -16.9490 -16.9394 -16.9394 -1.4187 -1.4187 2.8721 2.8721 4.1215 4.1215 5.8905 5.8905 9.2217 9.2217 11.5194 11.5194 k = 0.5938-0.1263 0.4082 ( 1858 PWs) bands (ev): -17.9904 -17.9904 -17.9868 -17.9868 -16.9541 -16.9541 -16.9491 -16.9491 -16.9391 -16.9391 -1.4153 -1.4153 2.8315 2.8315 4.2266 4.2266 5.8574 5.8574 9.1768 9.1768 11.2983 11.2983 k = 0.5875-0.1371 0.4082 ( 1862 PWs) bands (ev): -17.9904 -17.9904 -17.9868 -17.9868 -16.9542 -16.9542 -16.9492 -16.9492 -16.9388 -16.9388 -1.4130 -1.4130 2.7932 2.7932 4.3353 4.3353 5.8267 5.8267 9.1334 9.1334 11.0825 11.0825 k = 0.5813-0.1479 0.4082 ( 1858 PWs) bands (ev): -17.9904 -17.9904 -17.9868 -17.9868 -16.9544 -16.9544 -16.9493 -16.9493 -16.9385 -16.9385 -1.4118 -1.4118 2.7574 2.7574 4.4465 4.4465 5.7984 5.7984 9.0913 9.0913 10.8730 10.8730 k = 0.5750-0.1588 0.4082 ( 1858 PWs) bands (ev): -17.9905 -17.9905 -17.9867 -17.9867 -16.9546 -16.9546 -16.9494 -16.9494 -16.9382 -16.9382 -1.4115 -1.4115 2.7241 2.7241 4.5594 4.5594 5.7728 5.7728 9.0501 9.0501 10.6710 10.6710 k = 0.5687-0.1696 0.4082 ( 1856 PWs) bands (ev): -17.9905 -17.9905 -17.9867 -17.9867 -16.9547 -16.9547 -16.9494 -16.9494 -16.9379 -16.9379 -1.4118 -1.4118 2.6934 2.6934 4.6728 4.6728 5.7501 5.7501 9.0094 9.0094 10.4778 10.4778 k = 0.5625-0.1804 0.4082 ( 1860 PWs) bands (ev): -17.9906 -17.9906 -17.9866 -17.9866 -16.9549 -16.9549 -16.9495 -16.9495 -16.9377 -16.9377 -1.4126 -1.4126 2.6652 2.6652 4.7853 4.7853 5.7306 5.7306 8.9688 8.9688 10.2949 10.2949 k = 0.5563-0.1912 0.4082 ( 1860 PWs) bands (ev): -17.9906 -17.9906 -17.9866 -17.9866 -16.9550 -16.9550 -16.9496 -16.9496 -16.9375 -16.9375 -1.4138 -1.4138 2.6397 2.6397 4.8952 4.8952 5.7146 5.7146 8.9276 8.9276 10.1241 10.1241 k = 0.5500-0.2021 0.4082 ( 1860 PWs) bands (ev): -17.9906 -17.9906 -17.9866 -17.9866 -16.9551 -16.9551 -16.9496 -16.9496 -16.9373 -16.9373 -1.4152 -1.4152 2.6168 2.6168 5.0006 5.0006 5.7028 5.7028 8.8853 8.8853 9.9675 9.9675 k = 0.5437-0.2129 0.4082 ( 1844 PWs) bands (ev): -17.9907 -17.9907 -17.9865 -17.9865 -16.9553 -16.9553 -16.9496 -16.9496 -16.9371 -16.9371 -1.4167 -1.4167 2.5966 2.5966 5.0989 5.0989 5.6960 5.6960 8.8413 8.8413 9.8271 9.8271 k = 0.5375-0.2237 0.4082 ( 1850 PWs) bands (ev): -17.9907 -17.9907 -17.9865 -17.9865 -16.9554 -16.9554 -16.9497 -16.9497 -16.9370 -16.9370 -1.4182 -1.4182 2.5790 2.5790 5.1871 5.1871 5.6952 5.6952 8.7956 8.7956 9.7051 9.7051 k = 0.5312-0.2345 0.4082 ( 1854 PWs) bands (ev): -17.9907 -17.9907 -17.9865 -17.9865 -16.9555 -16.9555 -16.9497 -16.9497 -16.9368 -16.9368 -1.4196 -1.4196 2.5641 2.5641 5.2618 5.2618 5.7013 5.7013 8.7490 8.7490 9.6029 9.6029 k = 0.5250-0.2454 0.4082 ( 1858 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9556 -16.9556 -16.9497 -16.9497 -16.9367 -16.9367 -1.4209 -1.4209 2.5519 2.5519 5.3206 5.3206 5.7143 5.7143 8.7034 8.7034 9.5212 9.5212 k = 0.5188-0.2562 0.4082 ( 1862 PWs) bands (ev): -17.9908 -17.9908 -17.9865 -17.9865 -16.9556 -16.9556 -16.9497 -16.9497 -16.9366 -16.9366 -1.4220 -1.4220 2.5424 2.5424 5.3625 5.3625 5.7323 5.7323 8.6619 8.6619 9.4596 9.4596 k = 0.5125-0.2670 0.4082 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4227 -1.4227 2.5356 2.5356 5.3892 5.3892 5.7508 5.7508 8.6284 8.6284 9.4170 9.4170 k = 0.5062-0.2778 0.4082 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9366 -16.9366 -1.4232 -1.4232 2.5316 2.5316 5.4037 5.4037 5.7646 5.7646 8.6065 8.6065 9.3922 9.3922 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -17.9908 -17.9908 -17.9864 -17.9864 -16.9557 -16.9557 -16.9497 -16.9497 -16.9365 -16.9365 -1.4234 -1.4234 2.5302 2.5302 5.4082 5.4082 5.7697 5.7697 8.5989 8.5989 9.3840 9.3840 Writing output data file Sn.save init_run : 0.09s CPU 0.20s WALL ( 1 calls) electrons : 28.06s CPU 28.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.06s CPU 28.97s 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 : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 363 calls) cegterg : 25.54s CPU 26.26s WALL ( 382 calls) Called by sum_band: Called by *egterg: h_psi : 11.39s CPU 12.06s WALL ( 5866 calls) s_psi : 0.31s CPU 0.31s WALL ( 5866 calls) g_psi : 0.04s CPU 0.03s WALL ( 5121 calls) cdiaghg : 13.59s CPU 13.65s WALL ( 5484 calls) cegterg:over : 0.66s CPU 0.74s WALL ( 5121 calls) cegterg:upda : 0.59s CPU 0.62s WALL ( 5121 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 818 calls) cdiaghg:chol : 0.63s CPU 0.70s WALL ( 5484 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 5484 calls) cdiaghg:para : 1.01s CPU 0.97s WALL ( 10968 calls) Called by h_psi: h_psi:vloc : 10.67s CPU 11.28s WALL ( 5866 calls) h_psi:vnl : 0.70s CPU 0.76s WALL ( 5866 calls) add_vuspsi : 0.38s CPU 0.39s WALL ( 5866 calls) General routines calbec : 0.29s CPU 0.35s WALL ( 5866 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.99s CPU 10.56s WALL ( 248568 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 726 calls) Parallel routines fft_scatter : 4.98s CPU 5.20s WALL ( 248591 calls) PWSCF : 34.42s CPU 52.84s WALL This run was terminated on: 21:16:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=