Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:29:41 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: ./ScBi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 24 7 1631 480 75 Max 57 25 8 1635 493 79 Sum 1993 889 253 58767 17477 2741 bravais-lattice index = 14 lattice parameter (alat) = 7.9560 a.u. unit-cell volume = 356.0926 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.955961 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028329 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028329 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 -0.0000000 0.3867924), wk = 0.0028329 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028329 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086957 0.1086956), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586957 0.3586956), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434210), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434210), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 58767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 124, 34) NL pseudopotentials 0.06 Mb ( 62, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1632) G-vector shells 0.00 Mb ( 428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 124, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./ScBi.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.6 secs Computing kpt #: 13 total cpu time spent up to now is 4.8 secs Computing kpt #: 14 total cpu time spent up to now is 5.0 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to 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spent up to now is 9.6 secs Computing kpt #: 37 total cpu time spent up to now is 9.8 secs Computing kpt #: 38 total cpu time spent up to now is 10.0 secs Computing kpt #: 39 total cpu time spent up to now is 10.2 secs Computing kpt #: 40 total cpu time spent up to now is 10.4 secs Computing kpt #: 41 total cpu time spent up to now is 10.6 secs Computing kpt #: 42 total cpu time spent up to now is 10.8 secs Computing kpt #: 43 total cpu time spent up to now is 11.0 secs Computing kpt #: 44 total cpu time spent up to now is 11.2 secs Computing kpt #: 45 total cpu time spent up to now is 11.4 secs Computing kpt #: 46 total cpu time spent up to now is 11.6 secs Computing kpt #: 47 total cpu time spent up to now is 11.8 secs Computing kpt #: 48 total cpu time spent up to now is 12.0 secs Computing kpt #: 49 total cpu time spent up to now is 12.2 secs Computing kpt #: 50 total cpu time spent up to now is 12.4 secs Computing kpt #: 51 total cpu time spent up to now is 12.6 secs Computing kpt 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Computing kpt #: 99 total cpu time spent up to now is 22.8 secs Computing kpt #: 100 total cpu time spent up to now is 23.0 secs Computing kpt #: 101 total cpu time spent up to now is 23.3 secs Computing kpt #: 102 total cpu time spent up to now is 23.5 secs Computing kpt #: 103 total cpu time spent up to now is 23.7 secs Computing kpt #: 104 total cpu time spent up to now is 23.9 secs Computing kpt #: 105 total cpu time spent up to now is 24.1 secs Computing kpt #: 106 total cpu time spent up to now is 24.3 secs Computing kpt #: 107 total cpu time spent up to now is 24.5 secs Computing kpt #: 108 total cpu time spent up to now is 24.7 secs Computing kpt #: 109 total cpu time spent up to now is 24.9 secs Computing kpt #: 110 total cpu time spent up to now is 25.1 secs Computing kpt #: 111 total cpu time spent up to now is 25.3 secs Computing kpt #: 112 total cpu time spent up to now is 25.5 secs Computing kpt #: 113 total cpu time spent up to now is 25.7 secs Computing kpt #: 114 total cpu time spent up to now is 25.9 secs Computing kpt #: 115 total cpu time spent up to now is 26.1 secs Computing kpt #: 116 total cpu time spent up to now is 26.2 secs Computing kpt #: 117 total cpu time spent up to now is 26.4 secs Computing kpt #: 118 total cpu time spent up to now is 26.6 secs Computing kpt #: 119 total cpu time spent up to now is 26.8 secs Computing kpt #: 120 total cpu time spent up to now is 27.0 secs Computing kpt #: 121 total cpu time spent up to now is 27.1 secs Computing kpt #: 122 total cpu time spent up to now is 27.3 secs Computing kpt #: 123 total cpu time spent up to now is 27.5 secs Computing kpt #: 124 total cpu time spent up to now is 27.7 secs Computing kpt #: 125 total cpu time spent up to now is 27.9 secs Computing kpt #: 126 total cpu time spent up to now is 28.0 secs Computing kpt #: 127 total cpu time spent up to now is 28.2 secs Computing kpt #: 128 total cpu time spent up to now is 28.4 secs Computing kpt #: 129 total cpu time spent up to now is 28.6 secs Computing kpt #: 130 total cpu time spent up to now is 28.8 secs Computing kpt #: 131 total cpu time spent up to now is 28.9 secs Computing kpt #: 132 total cpu time spent up to now is 29.1 secs Computing kpt #: 133 total cpu time spent up to now is 29.3 secs Computing kpt #: 134 total cpu time spent up to now is 29.5 secs Computing kpt #: 135 total cpu time spent up to now is 29.7 secs Computing kpt #: 136 total cpu time spent up to now is 29.8 secs Computing kpt #: 137 total cpu time spent up to now is 30.0 secs Computing kpt #: 138 total cpu time spent up to now is 30.2 secs Computing kpt #: 139 total cpu time spent up to now is 30.4 secs Computing kpt #: 140 total cpu time spent up to now is 30.6 secs Computing kpt #: 141 total cpu time spent up to now is 30.8 secs Computing kpt #: 142 total cpu time spent up to now is 30.9 secs Computing kpt #: 143 total cpu time spent up to now is 31.1 secs Computing kpt #: 144 total cpu time spent up to now is 31.3 secs Computing 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secs Computing kpt #: 176 total cpu time spent up to now is 37.7 secs Computing kpt #: 177 total cpu time spent up to now is 37.9 secs Computing kpt #: 178 total cpu time spent up to now is 38.1 secs Computing kpt #: 179 total cpu time spent up to now is 38.3 secs Computing kpt #: 180 total cpu time spent up to now is 38.5 secs Computing kpt #: 181 total cpu time spent up to now is 38.7 secs Computing kpt #: 182 total cpu time spent up to now is 38.9 secs Computing kpt #: 183 total cpu time spent up to now is 39.1 secs Computing kpt #: 184 total cpu time spent up to now is 39.3 secs Computing kpt #: 185 total cpu time spent up to now is 39.5 secs Computing kpt #: 186 total cpu time spent up to now is 39.7 secs Computing kpt #: 187 total cpu time spent up to now is 39.9 secs Computing kpt #: 188 total cpu time spent up to now is 40.1 secs Computing kpt #: 189 total cpu time spent up to now is 40.3 secs Computing kpt #: 190 total cpu time spent up to now is 40.5 secs Computing kpt #: 191 total cpu time spent up to now is 40.7 secs Computing kpt #: 192 total cpu time spent up to now is 40.9 secs Computing kpt #: 193 total cpu time spent up to now is 41.1 secs Computing kpt #: 194 total cpu time spent up to now is 41.4 secs Computing kpt #: 195 total cpu time spent up to now is 41.6 secs Computing kpt #: 196 total cpu time spent up to now is 41.8 secs Computing kpt #: 197 total cpu time spent up to now is 42.1 secs Computing kpt #: 198 total cpu time spent up to now is 42.3 secs Computing kpt #: 199 total cpu time spent up to now is 42.6 secs Computing kpt #: 200 total cpu time spent up to now is 42.8 secs Computing kpt #: 201 total cpu time spent up to now is 43.0 secs Computing kpt #: 202 total cpu time spent up to now is 43.2 secs Computing kpt #: 203 total cpu time spent up to now is 43.5 secs Computing kpt #: 204 total cpu time spent up to now is 43.7 secs Computing kpt #: 205 total cpu time spent up to now is 43.9 secs Computing kpt #: 206 total cpu time spent up to now is 44.1 secs Computing kpt #: 207 total cpu time spent up to now is 44.4 secs Computing kpt #: 208 total cpu time spent up to now is 44.6 secs Computing kpt #: 209 total cpu time spent up to now is 44.9 secs Computing kpt #: 210 total cpu time spent up to now is 45.1 secs Computing kpt #: 211 total cpu time spent up to now is 45.3 secs Computing kpt #: 212 total cpu time spent up to now is 45.6 secs Computing kpt #: 213 total cpu time spent up to now is 45.8 secs Computing kpt #: 214 total cpu time spent up to now is 46.0 secs Computing kpt #: 215 total cpu time spent up to now is 46.2 secs Computing kpt #: 216 total cpu time spent up to now is 46.4 secs Computing kpt #: 217 total cpu time spent up to now is 46.6 secs Computing kpt #: 218 total cpu time spent up to now is 46.8 secs Computing kpt #: 219 total cpu time spent up to now is 47.0 secs Computing kpt #: 220 total cpu time spent up to now is 47.3 secs Computing kpt #: 221 total cpu time spent up to now is 47.5 secs 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total cpu time spent up to now is 50.7 secs Computing kpt #: 238 total cpu time spent up to now is 50.9 secs Computing kpt #: 239 total cpu time spent up to now is 51.1 secs Computing kpt #: 240 total cpu time spent up to now is 51.3 secs Computing kpt #: 241 total cpu time spent up to now is 51.6 secs Computing kpt #: 242 total cpu time spent up to now is 51.8 secs Computing kpt #: 243 total cpu time spent up to now is 52.0 secs Computing kpt #: 244 total cpu time spent up to now is 52.2 secs Computing kpt #: 245 total cpu time spent up to now is 52.4 secs Computing kpt #: 246 total cpu time spent up to now is 52.6 secs Computing kpt #: 247 total cpu time spent up to now is 52.9 secs Computing kpt #: 248 total cpu time spent up to now is 53.1 secs Computing kpt #: 249 total cpu time spent up to now is 53.3 secs Computing kpt #: 250 total cpu time spent up to now is 53.6 secs Computing kpt #: 251 total cpu time spent up to now is 53.8 secs Computing kpt #: 252 total cpu time spent up 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total cpu time spent up to now is 60.9 secs Computing kpt #: 284 total cpu time spent up to now is 61.1 secs Computing kpt #: 285 total cpu time spent up to now is 61.3 secs Computing kpt #: 286 total cpu time spent up to now is 61.5 secs Computing kpt #: 287 total cpu time spent up to now is 61.8 secs Computing kpt #: 288 total cpu time spent up to now is 62.0 secs Computing kpt #: 289 total cpu time spent up to now is 62.2 secs Computing kpt #: 290 total cpu time spent up to now is 62.4 secs Computing kpt #: 291 total cpu time spent up to now is 62.6 secs Computing kpt #: 292 total cpu time spent up to now is 62.8 secs Computing kpt #: 293 total cpu time spent up to now is 63.1 secs Computing kpt #: 294 total cpu time spent up to now is 63.3 secs Computing kpt #: 295 total cpu time spent up to now is 63.5 secs Computing kpt #: 296 total cpu time spent up to now is 63.7 secs Computing kpt #: 297 total cpu time spent up to now is 63.9 secs Computing kpt #: 298 total cpu time spent up to now is 64.2 secs Computing kpt #: 299 total cpu time spent up to now is 64.4 secs Computing kpt #: 300 total cpu time spent up to now is 64.7 secs Computing kpt #: 301 total cpu time spent up to now is 64.9 secs Computing kpt #: 302 total cpu time spent up to now is 65.1 secs Computing kpt #: 303 total cpu time spent up to now is 65.3 secs Computing kpt #: 304 total cpu time spent up to now is 65.5 secs Computing kpt #: 305 total cpu time spent up to now is 65.8 secs Computing kpt #: 306 total cpu time spent up to now is 66.0 secs Computing kpt #: 307 total cpu time spent up to now is 66.2 secs Computing kpt #: 308 total cpu time spent up to now is 66.4 secs Computing kpt #: 309 total cpu time spent up to now is 66.6 secs Computing kpt #: 310 total cpu time spent up to now is 66.8 secs Computing kpt #: 311 total cpu time spent up to now is 67.1 secs Computing kpt #: 312 total cpu time spent up to now is 67.3 secs Computing kpt #: 313 total cpu time spent up to now is 67.5 secs Computing kpt #: 314 total cpu time spent up to now is 67.7 secs Computing kpt #: 315 total cpu time spent up to now is 67.9 secs Computing kpt #: 316 total cpu time spent up to now is 68.1 secs Computing kpt #: 317 total cpu time spent up to now is 68.3 secs Computing kpt #: 318 total cpu time spent up to now is 68.5 secs Computing kpt #: 319 total cpu time spent up to now is 68.7 secs Computing kpt #: 320 total cpu time spent up to now is 68.9 secs Computing kpt #: 321 total cpu time spent up to now is 69.1 secs Computing kpt #: 322 total cpu time spent up to now is 69.3 secs Computing kpt #: 323 total cpu time spent up to now is 69.5 secs Computing kpt #: 324 total cpu time spent up to now is 69.7 secs Computing kpt #: 325 total cpu time spent up to now is 69.9 secs Computing kpt #: 326 total cpu time spent up to now is 70.1 secs Computing kpt #: 327 total cpu time spent up to now is 70.3 secs Computing kpt #: 328 total cpu time spent up to now is 70.5 secs Computing kpt #: 329 total cpu time spent up to now is 70.8 secs Computing kpt #: 330 total cpu time spent up to now is 71.0 secs Computing kpt #: 331 total cpu time spent up to now is 71.2 secs Computing kpt #: 332 total cpu time spent up to now is 71.4 secs Computing kpt #: 333 total cpu time spent up to now is 71.6 secs Computing kpt #: 334 total cpu time spent up to now is 71.8 secs Computing kpt #: 335 total cpu time spent up to now is 72.0 secs Computing kpt #: 336 total cpu time spent up to now is 72.2 secs Computing kpt #: 337 total cpu time spent up to now is 72.5 secs Computing kpt #: 338 total cpu time spent up to now is 72.7 secs Computing kpt #: 339 total cpu time spent up to now is 72.9 secs Computing kpt #: 340 total cpu time spent up to now is 73.2 secs Computing kpt #: 341 total cpu time spent up to now is 73.4 secs Computing kpt #: 342 total cpu time spent up to now is 73.6 secs Computing kpt #: 343 total cpu time spent up to now is 73.8 secs Computing kpt #: 344 total cpu time spent up to now is 74.0 secs Computing kpt #: 345 total cpu time spent up to now is 74.2 secs Computing kpt #: 346 total cpu time spent up to now is 74.4 secs Computing kpt #: 347 total cpu time spent up to now is 74.6 secs Computing kpt #: 348 total cpu time spent up to now is 74.8 secs Computing kpt #: 349 total cpu time spent up to now is 75.0 secs Computing kpt #: 350 total cpu time spent up to now is 75.2 secs Computing kpt #: 351 total cpu time spent up to now is 75.4 secs Computing kpt #: 352 total cpu time spent up to now is 75.6 secs Computing kpt #: 353 total cpu time spent up to now is 75.8 secs ethr = 3.85E-08, avg # of iterations = 16.0 total cpu time spent up to now is 75.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2759 -17.2759 -17.2759 -17.2759 -12.3305 -12.3305 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3556 -0.3556 10.7643 10.7643 12.0085 12.0085 12.0085 12.0085 12.0629 12.0629 12.4326 12.4326 12.4326 12.4326 13.4157 13.4157 k = 0.0094-0.0054 0.0077 ( 2133 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2760 -17.2760 -17.2760 -17.2760 -12.3305 -12.3305 -12.3305 -12.3305 -9.3807 -9.3807 -9.3806 -9.3806 -9.3432 -9.3432 -0.3544 -0.3544 10.7552 10.7552 12.0066 12.0066 12.0120 12.0120 12.0602 12.0602 12.4234 12.4234 12.4329 12.4329 13.4160 13.4160 k = 0.0189-0.0109 0.0154 ( 2149 PWs) bands (ev): -38.8228 -38.8228 -17.7836 -17.7836 -17.2762 -17.2762 -17.2760 -17.2760 -12.3306 -12.3306 -12.3306 -12.3306 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3508 -0.3508 10.7282 10.7282 12.0005 12.0005 12.0201 12.0201 12.0523 12.0523 12.3985 12.3985 12.4339 12.4339 13.4169 13.4169 k = 0.0283-0.0163 0.0231 ( 2153 PWs) bands (ev): -38.8228 -38.8228 -17.7837 -17.7837 -17.2764 -17.2764 -17.2761 -17.2761 -12.3306 -12.3306 -12.3304 -12.3304 -9.3807 -9.3807 -9.3804 -9.3804 -9.3432 -9.3432 -0.3449 -0.3449 10.6851 10.6851 11.9899 11.9899 12.0261 12.0261 12.0403 12.0403 12.3668 12.3668 12.4356 12.4356 13.4186 13.4186 k = 0.0377-0.0218 0.0308 ( 2161 PWs) bands (ev): -38.8227 -38.8227 -17.7839 -17.7839 -17.2768 -17.2768 -17.2762 -17.2762 -12.3307 -12.3307 -12.3301 -12.3301 -9.3807 -9.3807 -9.3801 -9.3801 -9.3431 -9.3431 -0.3366 -0.3366 10.6277 10.6277 11.9742 11.9742 12.0169 12.0169 12.0253 12.0253 12.3431 12.3431 12.4380 12.4380 13.4215 13.4215 k = 0.0472-0.0272 0.0385 ( 2161 PWs) bands (ev): -38.8227 -38.8227 -17.7841 -17.7841 -17.2771 -17.2771 -17.2763 -17.2763 -12.3306 -12.3306 -12.3298 -12.3298 -9.3806 -9.3806 -9.3796 -9.3796 -9.3429 -9.3429 -0.3260 -0.3260 10.5582 10.5582 11.9528 11.9528 11.9795 11.9795 12.0086 12.0086 12.3430 12.3430 12.4410 12.4410 13.4257 13.4257 k = 0.0566-0.0327 0.0462 ( 2161 PWs) bands (ev): -38.8227 -38.8227 -17.7844 -17.7844 -17.2776 -17.2776 -17.2764 -17.2764 -12.3305 -12.3305 -12.3294 -12.3294 -9.3805 -9.3805 -9.3791 -9.3791 -9.3426 -9.3426 -0.3131 -0.3131 10.4785 10.4785 11.9138 11.9138 11.9259 11.9259 11.9908 11.9908 12.3685 12.3685 12.4447 12.4447 13.4313 13.4313 k = 0.0660-0.0381 0.0539 ( 2169 PWs) bands (ev): -38.8227 -38.8227 -17.7847 -17.7847 -17.2782 -17.2782 -17.2766 -17.2766 -12.3306 -12.3306 -12.3289 -12.3289 -9.3805 -9.3805 -9.3785 -9.3785 -9.3424 -9.3424 -0.2980 -0.2980 10.3903 10.3903 11.8295 11.8295 11.8943 11.8943 11.9717 11.9717 12.4117 12.4117 12.4490 12.4490 13.4383 13.4383 k = 0.0755-0.0436 0.0616 ( 2165 PWs) bands (ev): -38.8226 -38.8226 -17.7850 -17.7850 -17.2787 -17.2787 -17.2768 -17.2768 -12.3305 -12.3305 -12.3283 -12.3283 -9.3803 -9.3803 -9.3777 -9.3777 -9.3420 -9.3420 -0.2806 -0.2806 10.2951 10.2951 11.7355 11.7355 11.8590 11.8590 11.9514 11.9514 12.4540 12.4540 12.4652 12.4652 13.4466 13.4466 k = 0.0849-0.0490 0.0693 ( 2165 PWs) bands (ev): -38.8226 -38.8226 -17.7854 -17.7854 -17.2794 -17.2794 -17.2770 -17.2770 -12.3304 -12.3304 -12.3277 -12.3277 -9.3802 -9.3802 -9.3769 -9.3769 -9.3416 -9.3416 -0.2611 -0.2611 10.1940 10.1940 11.6371 11.6371 11.8210 11.8210 11.9296 11.9296 12.4596 12.4596 12.5244 12.5244 13.4563 13.4563 k = 0.0943-0.0545 0.0770 ( 2165 PWs) bands (ev): -38.8225 -38.8225 -17.7857 -17.7857 -17.2801 -17.2801 -17.2772 -17.2772 -12.3303 -12.3303 -12.3270 -12.3270 -9.3800 -9.3800 -9.3760 -9.3760 -9.3412 -9.3412 -0.2394 -0.2394 10.0880 10.0880 11.5377 11.5377 11.7811 11.7811 11.9062 11.9062 12.4658 12.4658 12.5867 12.5867 13.4673 13.4673 k = 0.1038-0.0599 0.0847 ( 2165 PWs) bands (ev): -38.8225 -38.8225 -17.7862 -17.7862 -17.2809 -17.2809 -17.2774 -17.2774 -12.3301 -12.3301 -12.3263 -12.3263 -9.3798 -9.3798 -9.3751 -9.3751 -9.3408 -9.3408 -0.2157 -0.2157 9.9782 9.9782 11.4393 11.4393 11.7398 11.7398 11.8813 11.8813 12.4727 12.4727 12.6505 12.6505 13.4794 13.4794 k = 0.1132-0.0654 0.0924 ( 2173 PWs) bands (ev): -38.8224 -38.8224 -17.7866 -17.7866 -17.2818 -17.2818 -17.2777 -17.2777 -12.3301 -12.3301 -12.3256 -12.3256 -9.3797 -9.3797 -9.3742 -9.3742 -9.3403 -9.3403 -0.1900 -0.1900 9.8653 9.8653 11.3431 11.3431 11.6977 11.6977 11.8549 11.8549 12.4801 12.4801 12.7145 12.7145 13.4928 13.4928 k = 0.1226-0.0708 0.1001 ( 2169 PWs) bands (ev): -38.8224 -38.8224 -17.7871 -17.7871 -17.2826 -17.2826 -17.2779 -17.2779 -12.3299 -12.3299 -12.3249 -12.3249 -9.3794 -9.3794 -9.3733 -9.3733 -9.3397 -9.3397 -0.1625 -0.1625 9.7503 9.7503 11.2501 11.2501 11.6553 11.6553 11.8271 11.8271 12.4881 12.4881 12.7779 12.7779 13.5072 13.5072 k = 0.1321-0.0763 0.1078 ( 2169 PWs) bands (ev): -38.8223 -38.8223 -17.7876 -17.7876 -17.2835 -17.2835 -17.2782 -17.2782 -12.3297 -12.3297 -12.3241 -12.3241 -9.3792 -9.3792 -9.3723 -9.3723 -9.3392 -9.3392 -0.1331 -0.1331 9.6337 9.6337 11.1605 11.1605 11.6129 11.6129 11.7980 11.7980 12.4967 12.4967 12.8402 12.8402 13.5228 13.5228 k = 0.1415-0.0817 0.1155 ( 2169 PWs) bands (ev): -38.8223 -38.8223 -17.7881 -17.7881 -17.2845 -17.2845 -17.2785 -17.2785 -12.3296 -12.3296 -12.3233 -12.3233 -9.3790 -9.3790 -9.3713 -9.3713 -9.3386 -9.3386 -0.1020 -0.1020 9.5165 9.5165 11.0746 11.0746 11.5708 11.5708 11.7678 11.7678 12.5057 12.5057 12.9007 12.9007 13.5393 13.5393 k = 0.1509-0.0871 0.1232 ( 2181 PWs) bands (ev): -38.8222 -38.8222 -17.7887 -17.7887 -17.2855 -17.2855 -17.2788 -17.2788 -12.3295 -12.3295 -12.3226 -12.3226 -9.3788 -9.3788 -9.3704 -9.3704 -9.3380 -9.3380 -0.0692 -0.0692 9.3991 9.3991 10.9925 10.9925 11.5293 11.5293 11.7367 11.7367 12.5153 12.5153 12.9590 12.9590 13.5568 13.5568 k = 0.1604-0.0926 0.1309 ( 2181 PWs) bands (ev): -38.8221 -38.8221 -17.7892 -17.7892 -17.2864 -17.2864 -17.2791 -17.2791 -12.3293 -12.3293 -12.3218 -12.3218 -9.3786 -9.3786 -9.3694 -9.3694 -9.3373 -9.3373 -0.0350 -0.0350 9.2823 9.2823 10.9142 10.9142 11.4885 11.4885 11.7047 11.7047 12.5253 12.5253 13.0149 13.0149 13.5752 13.5752 k = 0.1698-0.0980 0.1387 ( 2181 PWs) bands (ev): -38.8221 -38.8221 -17.7898 -17.7898 -17.2874 -17.2874 -17.2794 -17.2794 -12.3292 -12.3292 -12.3210 -12.3210 -9.3784 -9.3784 -9.3684 -9.3684 -9.3366 -9.3366 0.0006 0.0006 9.1667 9.1667 10.8397 10.8397 11.4488 11.4488 11.6720 11.6720 12.5358 12.5358 13.0678 13.0678 13.5945 13.5945 k = 0.1792-0.1035 0.1464 ( 2193 PWs) bands (ev): -38.8220 -38.8220 -17.7904 -17.7904 -17.2884 -17.2884 -17.2798 -17.2798 -12.3291 -12.3291 -12.3204 -12.3204 -9.3782 -9.3782 -9.3676 -9.3676 -9.3360 -9.3360 0.0376 0.0376 9.0526 9.0526 10.7689 10.7689 11.4101 11.4101 11.6387 11.6387 12.5466 12.5466 13.1176 13.1176 13.6148 13.6148 k = 0.1887-0.1089 0.1541 ( 2193 PWs) bands (ev): -38.8219 -38.8219 -17.7909 -17.7909 -17.2893 -17.2893 -17.2801 -17.2801 -12.3289 -12.3289 -12.3197 -12.3197 -9.3780 -9.3780 -9.3668 -9.3668 -9.3352 -9.3352 0.0756 0.0756 8.9408 8.9408 10.7017 10.7017 11.3728 11.3728 11.6050 11.6050 12.5579 12.5579 13.1640 13.1640 13.6359 13.6359 k = 0.1981-0.1144 0.1618 ( 2185 PWs) bands (ev): -38.8218 -38.8218 -17.7914 -17.7914 -17.2902 -17.2902 -17.2805 -17.2805 -12.3287 -12.3287 -12.3189 -12.3189 -9.3778 -9.3778 -9.3658 -9.3658 -9.3344 -9.3344 0.1148 0.1148 8.8316 8.8316 10.6379 10.6379 11.3368 11.3368 11.5711 11.5711 12.5695 12.5695 13.2068 13.2068 13.6579 13.6579 k = 0.2075-0.1198 0.1695 ( 2185 PWs) bands (ev): -38.8218 -38.8218 -17.7920 -17.7920 -17.2911 -17.2911 -17.2808 -17.2808 -12.3285 -12.3285 -12.3182 -12.3182 -9.3776 -9.3776 -9.3650 -9.3650 -9.3336 -9.3336 0.1547 0.1547 8.7252 8.7252 10.5774 10.5774 11.3023 11.3023 11.5370 11.5370 12.5813 12.5813 13.2459 13.2459 13.6808 13.6808 k = 0.2170-0.1253 0.1772 ( 2193 PWs) bands (ev): -38.8217 -38.8217 -17.7925 -17.7925 -17.2921 -17.2921 -17.2812 -17.2812 -12.3284 -12.3284 -12.3177 -12.3177 -9.3774 -9.3774 -9.3644 -9.3644 -9.3329 -9.3329 0.1955 0.1955 8.6221 8.6221 10.5201 10.5201 11.2693 11.2693 11.5029 11.5029 12.5935 12.5935 13.2810 13.2810 13.7045 13.7045 k = 0.2264-0.1307 0.1849 ( 2193 PWs) bands (ev): -38.8216 -38.8216 -17.7931 -17.7931 -17.2929 -17.2929 -17.2816 -17.2816 -12.3282 -12.3282 -12.3171 -12.3171 -9.3772 -9.3772 -9.3637 -9.3637 -9.3320 -9.3320 0.2368 0.2368 8.5226 8.5226 10.4658 10.4658 11.2379 11.2379 11.4689 11.4689 12.6058 12.6058 13.3121 13.3121 13.7292 13.7292 k = 0.2358-0.1362 0.1926 ( 2181 PWs) bands (ev): -38.8215 -38.8215 -17.7935 -17.7935 -17.2937 -17.2937 -17.2819 -17.2819 -12.3280 -12.3280 -12.3164 -12.3164 -9.3770 -9.3770 -9.3630 -9.3630 -9.3311 -9.3311 0.2785 0.2785 8.4269 8.4269 10.4146 10.4146 11.2082 11.2082 11.4352 11.4352 12.6184 12.6184 13.3391 13.3391 13.7547 13.7547 k = 0.2453-0.1416 0.2003 ( 2181 PWs) bands (ev): -38.8215 -38.8215 -17.7940 -17.7940 -17.2944 -17.2944 -17.2823 -17.2823 -12.3278 -12.3278 -12.3159 -12.3159 -9.3768 -9.3768 -9.3625 -9.3625 -9.3302 -9.3302 0.3205 0.3205 8.3352 8.3352 10.3663 10.3663 11.1802 11.1802 11.4017 11.4017 12.6311 12.6311 13.3622 13.3622 13.7809 13.7809 k = 0.2547-0.1471 0.2080 ( 2181 PWs) bands (ev): -38.8214 -38.8214 -17.7945 -17.7945 -17.2952 -17.2952 -17.2826 -17.2826 -12.3276 -12.3276 -12.3155 -12.3155 -9.3766 -9.3766 -9.3621 -9.3621 -9.3294 -9.3294 0.3627 0.3627 8.2477 8.2477 10.3207 10.3207 11.1538 11.1538 11.3687 11.3687 12.6439 12.6439 13.3814 13.3814 13.8079 13.8079 k = 0.2642-0.1525 0.2157 ( 2181 PWs) bands (ev): -38.8213 -38.8213 -17.7950 -17.7950 -17.2959 -17.2959 -17.2830 -17.2830 -12.3274 -12.3274 -12.3151 -12.3151 -9.3765 -9.3765 -9.3618 -9.3618 -9.3285 -9.3285 0.4048 0.4048 8.1645 8.1645 10.2778 10.2778 11.1290 11.1290 11.3363 11.3363 12.6568 12.6568 13.3969 13.3969 13.8246 13.8246 k = 0.2736-0.1580 0.2234 ( 2185 PWs) bands (ev): -38.8212 -38.8212 -17.7954 -17.7954 -17.2966 -17.2966 -17.2833 -17.2833 -12.3273 -12.3273 -12.3148 -12.3148 -9.3763 -9.3763 -9.3616 -9.3616 -9.3277 -9.3277 0.4466 0.4466 8.0857 8.0857 10.2375 10.2375 11.1060 11.1060 11.3044 11.3044 12.6696 12.6696 13.4088 13.4088 13.8058 13.8058 k = 0.2830-0.1634 0.2311 ( 2185 PWs) bands (ev): -38.8212 -38.8212 -17.7958 -17.7958 -17.2971 -17.2971 -17.2837 -17.2837 -12.3271 -12.3271 -12.3145 -12.3145 -9.3762 -9.3762 -9.3613 -9.3613 -9.3269 -9.3269 0.4881 0.4881 8.0116 8.0116 10.1997 10.1997 11.0847 11.0847 11.2733 11.2733 12.6824 12.6824 13.4174 13.4174 13.7848 13.7848 k = 0.2925-0.1688 0.2388 ( 2185 PWs) bands (ev): -38.8211 -38.8211 -17.7962 -17.7962 -17.2977 -17.2977 -17.2841 -17.2841 -12.3270 -12.3270 -12.3143 -12.3143 -9.3761 -9.3761 -9.3612 -9.3612 -9.3260 -9.3260 0.5290 0.5290 7.9419 7.9419 10.1644 10.1644 11.0650 11.0650 11.2430 11.2430 12.6951 12.6951 13.4231 13.4231 13.7620 13.7620 k = 0.3019-0.1743 0.2465 ( 2177 PWs) bands (ev): -38.8210 -38.8210 -17.7966 -17.7966 -17.2982 -17.2982 -17.2844 -17.2844 -12.3267 -12.3267 -12.3141 -12.3141 -9.3759 -9.3759 -9.3612 -9.3612 -9.3251 -9.3251 0.5693 0.5693 7.8769 7.8769 10.1315 10.1315 11.0470 11.0470 11.2136 11.2136 12.7078 12.7078 13.4260 13.4260 13.7376 13.7376 k = 0.3113-0.1797 0.2542 ( 2185 PWs) bands (ev): -38.8210 -38.8210 -17.7969 -17.7969 -17.2987 -17.2987 -17.2847 -17.2847 -12.3266 -12.3266 -12.3141 -12.3141 -9.3758 -9.3758 -9.3614 -9.3614 -9.3243 -9.3243 0.6085 0.6085 7.8165 7.8165 10.1008 10.1008 11.0304 11.0304 11.1851 11.1851 12.7202 12.7202 13.4264 13.4264 13.7118 13.7118 k = 0.3208-0.1852 0.2619 ( 2181 PWs) bands (ev): -38.8209 -38.8209 -17.7973 -17.7973 -17.2991 -17.2991 -17.2850 -17.2850 -12.3264 -12.3264 -12.3140 -12.3140 -9.3757 -9.3757 -9.3614 -9.3614 -9.3235 -9.3235 0.6469 0.6469 7.7608 7.7608 10.0723 10.0723 11.0155 11.0155 11.1576 11.1576 12.7325 12.7325 13.4248 13.4248 13.6850 13.6850 k = 0.3302-0.1906 0.2696 ( 2181 PWs) bands (ev): -38.8208 -38.8208 -17.7976 -17.7976 -17.2994 -17.2994 -17.2853 -17.2853 -12.3263 -12.3263 -12.3140 -12.3140 -9.3756 -9.3756 -9.3616 -9.3616 -9.3228 -9.3228 0.6841 0.6841 7.7095 7.7095 10.0460 10.0460 11.0019 11.0019 11.1312 11.1312 12.7444 12.7444 13.4212 13.4212 13.6575 13.6575 k = 0.3396-0.1961 0.2773 ( 2181 PWs) bands (ev): -38.8208 -38.8208 -17.7978 -17.7978 -17.2998 -17.2998 -17.2856 -17.2856 -12.3262 -12.3262 -12.3140 -12.3140 -9.3755 -9.3755 -9.3618 -9.3618 -9.3221 -9.3221 0.7199 0.7199 7.6626 7.6626 10.0218 10.0218 10.9898 10.9898 11.1059 11.1059 12.7561 12.7561 13.4161 13.4161 13.6296 13.6296 k = 0.3491-0.2015 0.2850 ( 2181 PWs) bands (ev): -38.8207 -38.8207 -17.7981 -17.7981 -17.3000 -17.3000 -17.2859 -17.2859 -12.3260 -12.3260 -12.3141 -12.3141 -9.3754 -9.3754 -9.3621 -9.3621 -9.3214 -9.3214 0.7544 0.7544 7.6201 7.6201 9.9995 9.9995 10.9791 10.9791 11.0818 11.0818 12.7673 12.7673 13.4097 13.4097 13.6014 13.6014 k = 0.3585-0.2070 0.2927 ( 2185 PWs) bands (ev): -38.8207 -38.8207 -17.7983 -17.7983 -17.3003 -17.3003 -17.2862 -17.2862 -12.3259 -12.3259 -12.3143 -12.3143 -9.3753 -9.3753 -9.3625 -9.3625 -9.3207 -9.3207 0.7872 0.7872 7.5817 7.5817 9.9792 9.9792 10.9696 10.9696 11.0590 11.0590 12.7782 12.7782 13.4023 13.4023 13.5734 13.5734 k = 0.3679-0.2124 0.3004 ( 2185 PWs) bands (ev): -38.8206 -38.8206 -17.7985 -17.7985 -17.3005 -17.3005 -17.2865 -17.2865 -12.3258 -12.3258 -12.3144 -12.3144 -9.3753 -9.3753 -9.3628 -9.3628 -9.3201 -9.3201 0.8184 0.8184 7.5475 7.5475 9.9607 9.9607 10.9613 10.9613 11.0374 11.0374 12.7886 12.7886 13.3940 13.3940 13.5457 13.5457 k = 0.3774-0.2179 0.3081 ( 2193 PWs) bands (ev): -38.8206 -38.8206 -17.7988 -17.7988 -17.3007 -17.3007 -17.2867 -17.2867 -12.3258 -12.3258 -12.3146 -12.3146 -9.3752 -9.3752 -9.3632 -9.3632 -9.3196 -9.3196 0.8478 0.8478 7.5170 7.5170 9.9440 9.9440 10.9540 10.9540 11.0171 11.0171 12.7985 12.7985 13.3853 13.3853 13.5187 13.5187 k = 0.3868-0.2233 0.3158 ( 2193 PWs) bands (ev): -38.8205 -38.8205 -17.7989 -17.7989 -17.3008 -17.3008 -17.2870 -17.2870 -12.3257 -12.3257 -12.3148 -12.3148 -9.3752 -9.3752 -9.3636 -9.3636 -9.3190 -9.3190 0.8753 0.8753 7.4901 7.4901 9.9289 9.9289 10.9478 10.9478 10.9982 10.9982 12.8078 12.8078 13.3762 13.3762 13.4926 13.4926 k = 0.3962-0.2288 0.3235 ( 2176 PWs) bands (ev): -38.8205 -38.8205 -17.7990 -17.7990 -17.3009 -17.3009 -17.2871 -17.2871 -12.3254 -12.3254 -12.3148 -12.3148 -9.3750 -9.3750 -9.3639 -9.3639 -9.3183 -9.3183 0.9009 0.9009 7.4666 7.4666 9.9155 9.9155 10.9425 10.9425 10.9809 10.9809 12.8166 12.8166 13.3671 13.3671 13.4676 13.4676 k = 0.4057-0.2342 0.3312 ( 2176 PWs) bands (ev): -38.8204 -38.8204 -17.7992 -17.7992 -17.3010 -17.3010 -17.2873 -17.2873 -12.3253 -12.3253 -12.3150 -12.3150 -9.3749 -9.3749 -9.3643 -9.3643 -9.3178 -9.3178 0.9245 0.9245 7.4462 7.4462 9.9036 9.9036 10.9379 10.9379 10.9650 10.9650 12.8248 12.8248 13.3580 13.3580 13.4439 13.4439 k = 0.4151-0.2397 0.3389 ( 2184 PWs) bands (ev): -38.8204 -38.8204 -17.7993 -17.7993 -17.3011 -17.3011 -17.2875 -17.2875 -12.3253 -12.3253 -12.3153 -12.3153 -9.3750 -9.3750 -9.3647 -9.3647 -9.3174 -9.3174 0.9460 0.9460 7.4288 7.4288 9.8931 9.8931 10.9338 10.9338 10.9508 10.9508 12.8322 12.8322 13.3492 13.3492 13.4218 13.4218 k = 0.4245-0.2451 0.3466 ( 2184 PWs) bands (ev): -38.8204 -38.8204 -17.7994 -17.7994 -17.3011 -17.3011 -17.2877 -17.2877 -12.3252 -12.3252 -12.3155 -12.3155 -9.3749 -9.3749 -9.3650 -9.3650 -9.3170 -9.3170 0.9653 0.9653 7.4141 7.4141 9.8840 9.8840 10.9294 10.9294 10.9391 10.9391 12.8390 12.8390 13.3409 13.3409 13.4014 13.4014 k = 0.4340-0.2505 0.3543 ( 2192 PWs) bands (ev): -38.8203 -38.8203 -17.7995 -17.7995 -17.3012 -17.3012 -17.2879 -17.2879 -12.3252 -12.3252 -12.3157 -12.3157 -9.3749 -9.3749 -9.3654 -9.3654 -9.3168 -9.3168 0.9824 0.9824 7.4017 7.4017 9.8762 9.8762 10.9222 10.9222 10.9321 10.9321 12.8451 12.8451 13.3331 13.3331 13.3830 13.3830 k = 0.4434-0.2560 0.3620 ( 2200 PWs) bands (ev): -38.8203 -38.8203 -17.7996 -17.7996 -17.3013 -17.3013 -17.2880 -17.2880 -12.3252 -12.3252 -12.3160 -12.3160 -9.3749 -9.3749 -9.3658 -9.3658 -9.3165 -9.3165 0.9973 0.9973 7.3916 7.3916 9.8696 9.8696 10.9133 10.9133 10.9290 10.9290 12.8504 12.8504 13.3261 13.3261 13.3667 13.3667 k = 0.4528-0.2614 0.3697 ( 2196 PWs) bands (ev): -38.8203 -38.8203 -17.7997 -17.7997 -17.3013 -17.3013 -17.2881 -17.2881 -12.3251 -12.3251 -12.3161 -12.3161 -9.3748 -9.3748 -9.3661 -9.3661 -9.3162 -9.3162 1.0100 1.0100 7.3835 7.3835 9.8641 9.8641 10.9051 10.9051 10.9272 10.9272 12.8549 12.8549 13.3200 13.3200 13.3526 13.3526 k = 0.4623-0.2669 0.3774 ( 2196 PWs) bands (ev): -38.8203 -38.8203 -17.7997 -17.7997 -17.3013 -17.3013 -17.2882 -17.2882 -12.3250 -12.3250 -12.3162 -12.3162 -9.3748 -9.3748 -9.3663 -9.3663 -9.3160 -9.3160 1.0204 1.0204 7.3771 7.3771 9.8598 9.8598 10.8983 10.8983 10.9259 10.9259 12.8587 12.8587 13.3148 13.3148 13.3410 13.3410 k = 0.4717-0.2723 0.3851 ( 2200 PWs) bands (ev): -38.8203 -38.8203 -17.7998 -17.7998 -17.3014 -17.3014 -17.2883 -17.2883 -12.3250 -12.3250 -12.3164 -12.3164 -9.3748 -9.3748 -9.3666 -9.3666 -9.3158 -9.3158 1.0284 1.0284 7.3723 7.3723 9.8564 9.8564 10.8928 10.8928 10.9250 10.9250 12.8616 12.8616 13.3106 13.3106 13.3318 13.3318 k = 0.4811-0.2778 0.3928 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2883 -17.2883 -12.3250 -12.3250 -12.3165 -12.3165 -9.3748 -9.3748 -9.3667 -9.3667 -9.3157 -9.3157 1.0342 1.0342 7.3690 7.3690 9.8541 9.8541 10.8890 10.8890 10.9244 10.9244 12.8637 12.8637 13.3076 13.3076 13.3252 13.3252 k = 0.4906-0.2832 0.4005 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2883 -17.2883 -12.3250 -12.3250 -12.3165 -12.3165 -9.3748 -9.3748 -9.3668 -9.3668 -9.3156 -9.3156 1.0377 1.0377 7.3671 7.3671 9.8527 9.8527 10.8866 10.8866 10.9240 10.9240 12.8650 12.8650 13.3058 13.3058 13.3212 13.3212 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3250 -12.3250 -12.3165 -12.3165 -9.3748 -9.3748 -9.3668 -9.3668 -9.3156 -9.3156 1.0389 1.0389 7.3664 7.3664 9.8522 9.8522 10.8858 10.8858 10.9239 10.9239 12.8654 12.8654 13.3052 13.3052 13.3198 13.3198 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3250 -12.3250 -12.3165 -12.3165 -9.3748 -9.3748 -9.3668 -9.3668 -9.3156 -9.3156 1.0389 1.0389 7.3664 7.3664 9.8522 9.8522 10.8858 10.8858 10.9239 10.9239 12.8654 12.8654 13.3052 13.3052 13.3198 13.3198 k = 0.5000-0.2780 0.4158 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3249 -12.3249 -12.3165 -12.3165 -9.3747 -9.3747 -9.3668 -9.3668 -9.3156 -9.3156 1.0393 1.0393 7.3671 7.3671 9.8449 9.8449 10.8355 10.8355 10.9747 10.9747 12.8695 12.8695 13.3051 13.3051 13.3197 13.3197 k = 0.5000-0.2673 0.4234 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3249 -12.3249 -12.3165 -12.3165 -9.3746 -9.3746 -9.3668 -9.3668 -9.3156 -9.3156 1.0405 1.0405 7.3692 7.3692 9.8234 9.8234 10.7688 10.7688 11.0423 11.0423 12.8814 12.8814 13.3047 13.3047 13.3194 13.3194 k = 0.5000-0.2566 0.4309 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7999 -17.7999 -17.3013 -17.3013 -17.2886 -17.2886 -12.3247 -12.3247 -12.3165 -12.3165 -9.3744 -9.3744 -9.3667 -9.3667 -9.3157 -9.3157 1.0425 1.0425 7.3727 7.3727 9.7893 9.7893 10.6986 10.6986 11.1137 11.1137 12.8998 12.8998 13.3040 13.3040 13.3188 13.3188 k = 0.5000-0.2459 0.4385 ( 2204 PWs) bands (ev): -38.8202 -38.8202 -17.8000 -17.8000 -17.3013 -17.3013 -17.2887 -17.2887 -12.3246 -12.3246 -12.3165 -12.3165 -9.3741 -9.3741 -9.3667 -9.3667 -9.3158 -9.3158 1.0453 1.0453 7.3776 7.3776 9.7447 9.7447 10.6247 10.6247 11.1884 11.1884 12.9231 12.9231 13.3030 13.3030 13.3181 13.3181 k = 0.5000-0.2352 0.4460 ( 2206 PWs) bands (ev): -38.8202 -38.8202 -17.8000 -17.8000 -17.3013 -17.3013 -17.2890 -17.2890 -12.3244 -12.3244 -12.3165 -12.3165 -9.3738 -9.3738 -9.3666 -9.3666 -9.3158 -9.3158 1.0488 1.0488 7.3838 7.3838 9.6918 9.6918 10.5470 10.5470 11.2664 11.2664 12.9492 12.9492 13.3015 13.3015 13.3173 13.3173 k = 0.5000-0.2245 0.4536 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8001 -17.8001 -17.3013 -17.3013 -17.2892 -17.2892 -12.3240 -12.3240 -12.3164 -12.3164 -9.3733 -9.3733 -9.3664 -9.3664 -9.3159 -9.3159 1.0531 1.0531 7.3914 7.3914 9.6327 9.6327 10.4660 10.4660 11.3474 11.3474 12.9766 12.9766 13.2994 13.2994 13.3165 13.3165 k = 0.5000-0.2138 0.4612 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8002 -17.8002 -17.3013 -17.3013 -17.2895 -17.2895 -12.3237 -12.3237 -12.3164 -12.3164 -9.3729 -9.3729 -9.3663 -9.3663 -9.3160 -9.3160 1.0580 1.0580 7.4001 7.4001 9.5693 9.5693 10.3821 10.3821 11.4307 11.4307 13.0038 13.0038 13.2966 13.2966 13.3157 13.3157 k = 0.5000-0.2031 0.4687 ( 2206 PWs) bands (ev): -38.8202 -38.8202 -17.8003 -17.8003 -17.3012 -17.3012 -17.2898 -17.2898 -12.3235 -12.3235 -12.3164 -12.3164 -9.3725 -9.3725 -9.3661 -9.3661 -9.3162 -9.3162 1.0635 1.0635 7.4101 7.4101 9.5031 9.5031 10.2962 10.2962 11.5157 11.5157 13.0298 13.0298 13.2929 13.2929 13.3151 13.3151 k = 0.5000-0.1925 0.4763 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8004 -17.8004 -17.3012 -17.3012 -17.2902 -17.2902 -12.3230 -12.3230 -12.3163 -12.3163 -9.3719 -9.3719 -9.3658 -9.3658 -9.3162 -9.3162 1.0695 1.0695 7.4212 7.4212 9.4355 9.4355 10.2093 10.2093 11.6018 11.6018 13.0541 13.0541 13.2883 13.2883 13.3145 13.3145 k = 0.5000-0.1818 0.4838 ( 2202 PWs) bands (ev): -38.8202 -38.8202 -17.8005 -17.8005 -17.3011 -17.3011 -17.2906 -17.2906 -12.3227 -12.3227 -12.3163 -12.3163 -9.3715 -9.3715 -9.3655 -9.3655 -9.3164 -9.3164 1.0759 1.0759 7.4333 7.4333 9.3676 9.3676 10.1221 10.1221 11.6885 11.6885 13.0763 13.0763 13.2827 13.2827 13.3141 13.3141 k = 0.5000-0.1711 0.4914 ( 2206 PWs) bands (ev): -38.8202 -38.8202 -17.8007 -17.8007 -17.3011 -17.3011 -17.2910 -17.2910 -12.3223 -12.3223 -12.3163 -12.3163 -9.3711 -9.3711 -9.3651 -9.3651 -9.3166 -9.3166 1.0827 1.0827 7.4463 7.4463 9.3003 9.3003 10.0354 10.0354 11.7752 11.7752 13.0965 13.0965 13.2760 13.2760 13.3137 13.3137 k = 0.5000-0.1604 0.4990 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8008 -17.8008 -17.3010 -17.3010 -17.2914 -17.2914 -12.3219 -12.3219 -12.3161 -12.3161 -9.3706 -9.3706 -9.3646 -9.3646 -9.3167 -9.3167 1.0899 1.0899 7.4602 7.4602 9.2344 9.2344 9.9500 9.9500 11.8615 11.8615 13.1147 13.1147 13.2682 13.2682 13.3134 13.3134 k = 0.5000-0.1497 0.5065 ( 2204 PWs) bands (ev): -38.8202 -38.8202 -17.8009 -17.8009 -17.3009 -17.3009 -17.2919 -17.2919 -12.3215 -12.3215 -12.3161 -12.3161 -9.3702 -9.3702 -9.3641 -9.3641 -9.3169 -9.3169 1.0971 1.0971 7.4747 7.4747 9.1706 9.1706 9.8664 9.8664 11.9468 11.9468 13.1311 13.1311 13.2591 13.2591 13.3131 13.3131 k = 0.5000-0.1390 0.5141 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8011 -17.8011 -17.3008 -17.3008 -17.2924 -17.2924 -12.3211 -12.3211 -12.3160 -12.3160 -9.3699 -9.3699 -9.3635 -9.3635 -9.3171 -9.3171 1.1045 1.1045 7.4897 7.4897 9.1095 9.1095 9.7853 9.7853 12.0309 12.0309 13.1458 13.1458 13.2486 13.2486 13.3129 13.3129 k = 0.5000-0.1283 0.5217 ( 2194 PWs) bands (ev): -38.8202 -38.8202 -17.8012 -17.8012 -17.3007 -17.3007 -17.2928 -17.2928 -12.3206 -12.3206 -12.3158 -12.3158 -9.3696 -9.3696 -9.3627 -9.3627 -9.3173 -9.3173 1.1119 1.1119 7.5050 7.5050 9.0516 9.0516 9.7071 9.7071 12.1133 12.1133 13.1591 13.1591 13.2367 13.2367 13.3127 13.3127 k = 0.5000-0.1176 0.5292 ( 2194 PWs) bands (ev): -38.8202 -38.8202 -17.8013 -17.8013 -17.3006 -17.3006 -17.2933 -17.2933 -12.3203 -12.3203 -12.3157 -12.3157 -9.3694 -9.3694 -9.3620 -9.3620 -9.3175 -9.3175 1.1192 1.1192 7.5204 7.5204 8.9974 8.9974 9.6324 9.6324 12.1936 12.1936 13.1709 13.1709 13.2232 13.2232 13.3126 13.3126 k = 0.5000-0.1069 0.5368 ( 2188 PWs) bands (ev): -38.8202 -38.8202 -17.8014 -17.8014 -17.3004 -17.3004 -17.2937 -17.2937 -12.3198 -12.3198 -12.3156 -12.3156 -9.3691 -9.3691 -9.3613 -9.3613 -9.3176 -9.3176 1.1262 1.1262 7.5358 7.5358 8.9474 8.9474 9.5617 9.5617 12.2716 12.2716 13.1811 13.1811 13.2084 13.2084 13.3124 13.3124 k = 0.5000-0.0962 0.5443 ( 2188 PWs) bands (ev): -38.8202 -38.8202 -17.8015 -17.8015 -17.3003 -17.3003 -17.2942 -17.2942 -12.3195 -12.3195 -12.3155 -12.3155 -9.3690 -9.3690 -9.3606 -9.3606 -9.3178 -9.3178 1.1330 1.1330 7.5508 7.5508 8.9018 8.9018 9.4953 9.4953 12.3470 12.3470 13.1850 13.1850 13.1969 13.1969 13.3123 13.3123 k = 0.5000-0.0855 0.5519 ( 2188 PWs) bands (ev): -38.8202 -38.8202 -17.8017 -17.8017 -17.3001 -17.3001 -17.2947 -17.2947 -12.3192 -12.3192 -12.3154 -12.3154 -9.3689 -9.3689 -9.3599 -9.3599 -9.3180 -9.3180 1.1393 1.1393 7.5651 7.5651 8.8610 8.8610 9.4337 9.4337 12.4194 12.4194 13.1694 13.1694 13.2019 13.2019 13.3122 13.3122 k = 0.5000-0.0748 0.5595 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8018 -17.8018 -17.2999 -17.2999 -17.2952 -17.2952 -12.3190 -12.3190 -12.3153 -12.3153 -9.3688 -9.3688 -9.3592 -9.3592 -9.3183 -9.3183 1.1451 1.1451 7.5786 7.5786 8.8252 8.8252 9.3774 9.3774 12.4886 12.4886 13.1485 13.1485 13.2091 13.2091 13.3120 13.3120 k = 0.5000-0.0642 0.5670 ( 2188 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.2997 -17.2997 -17.2956 -17.2956 -12.3188 -12.3188 -12.3151 -12.3151 -9.3687 -9.3687 -9.3586 -9.3586 -9.3184 -9.3184 1.1503 1.1503 7.5909 7.5909 8.7945 8.7945 9.3270 9.3270 12.5542 12.5542 13.1252 13.1252 13.2156 13.2156 13.3119 13.3119 k = 0.5000-0.0535 0.5746 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.2995 -17.2995 -17.2961 -17.2961 -12.3186 -12.3186 -12.3151 -12.3151 -9.3687 -9.3687 -9.3581 -9.3581 -9.3186 -9.3186 1.1549 1.1549 7.6019 7.6019 8.7688 8.7688 9.2829 9.2829 12.6160 12.6160 13.0998 13.0998 13.2212 13.2212 13.3118 13.3118 k = 0.5000-0.0428 0.5821 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.2993 -17.2993 -17.2965 -17.2965 -12.3185 -12.3185 -12.3150 -12.3150 -9.3686 -9.3686 -9.3577 -9.3577 -9.3187 -9.3187 1.1587 1.1587 7.6112 7.6112 8.7482 8.7482 9.2458 9.2458 12.6733 12.6733 13.0725 13.0725 13.2258 13.2258 13.3118 13.3118 k = 0.5000-0.0321 0.5897 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2991 -17.2991 -17.2969 -17.2969 -12.3184 -12.3184 -12.3149 -12.3149 -9.3686 -9.3686 -9.3573 -9.3573 -9.3189 -9.3189 1.1618 1.1618 7.6186 7.6186 8.7325 8.7325 9.2161 9.2161 12.7253 12.7253 13.0441 13.0441 13.2294 13.2294 13.3117 13.3117 k = 0.5000-0.0214 0.5973 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2988 -17.2988 -17.2973 -17.2973 -12.3184 -12.3184 -12.3148 -12.3148 -9.3686 -9.3686 -9.3571 -9.3571 -9.3189 -9.3189 1.1640 1.1640 7.6241 7.6241 8.7215 8.7215 9.1945 9.1945 12.7701 12.7701 13.0163 13.0163 13.2321 13.2321 13.3116 13.3116 k = 0.5000-0.0107 0.6048 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2985 -17.2985 -17.2976 -17.2976 -12.3183 -12.3183 -12.3148 -12.3148 -9.3686 -9.3686 -9.3569 -9.3569 -9.3190 -9.3190 1.1654 1.1654 7.6274 7.6274 8.7150 8.7150 9.1814 9.1814 12.8033 12.8033 12.9933 12.9933 13.2336 13.2336 13.3116 13.3116 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2984 -17.2984 -17.2978 -17.2978 -12.3184 -12.3184 -12.3149 -12.3149 -9.3686 -9.3686 -9.3569 -9.3569 -9.3191 -9.3191 1.1658 1.1658 7.6285 7.6285 8.7129 8.7129 9.1769 9.1769 12.8163 12.8163 12.9836 12.9836 13.2342 13.2342 13.3116 13.3116 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2984 -17.2984 -17.2978 -17.2978 -12.3184 -12.3184 -12.3149 -12.3149 -9.3686 -9.3686 -9.3569 -9.3569 -9.3191 -9.3191 1.1658 1.1658 7.6285 7.6285 8.7129 8.7129 9.1769 9.1769 12.8163 12.8163 12.9836 12.9836 13.2342 13.2342 13.3116 13.3116 k = 0.4934 0.0114 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2985 -17.2985 -17.2977 -17.2977 -12.3183 -12.3183 -12.3148 -12.3148 -9.3686 -9.3686 -9.3569 -9.3569 -9.3190 -9.3190 1.1654 1.1654 7.6270 7.6270 8.7113 8.7113 9.1830 9.1830 12.8082 12.8082 12.9867 12.9867 13.2379 13.2379 13.3123 13.3123 k = 0.4868 0.0228 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2988 -17.2988 -17.2974 -17.2974 -12.3183 -12.3183 -12.3148 -12.3148 -9.3685 -9.3685 -9.3570 -9.3570 -9.3190 -9.3190 1.1644 1.1644 7.6228 7.6228 8.7060 8.7060 9.2014 9.2014 12.7843 12.7843 12.9957 12.9957 13.2487 13.2487 13.3146 13.3146 k = 0.4803 0.0342 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2990 -17.2990 -17.2971 -17.2971 -12.3183 -12.3183 -12.3149 -12.3149 -9.3685 -9.3685 -9.3571 -9.3571 -9.3190 -9.3190 1.1629 1.1629 7.6164 7.6164 8.6964 8.6964 9.2318 9.2318 12.7481 12.7481 13.0085 13.0085 13.2657 13.2657 13.3185 13.3185 k = 0.4737 0.0456 0.6124 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2992 -17.2992 -17.2968 -17.2968 -12.3183 -12.3183 -12.3149 -12.3149 -9.3684 -9.3684 -9.3572 -9.3572 -9.3190 -9.3190 1.1608 1.1608 7.6082 7.6082 8.6832 8.6832 9.2728 9.2728 12.7034 12.7034 13.0229 13.0229 13.2871 13.2871 13.3249 13.3249 k = 0.4671 0.0570 0.6124 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2995 -17.2995 -17.2966 -17.2966 -12.3183 -12.3183 -12.3149 -12.3149 -9.3684 -9.3684 -9.3574 -9.3574 -9.3189 -9.3189 1.1585 1.1585 7.5986 7.5986 8.6673 8.6673 9.3224 9.3224 12.6530 12.6530 13.0373 13.0373 13.3093 13.3093 13.3359 13.3359 k = 0.4605 0.0684 0.6124 ( 2203 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2997 -17.2997 -17.2963 -17.2963 -12.3183 -12.3183 -12.3150 -12.3150 -9.3683 -9.3683 -9.3577 -9.3577 -9.3189 -9.3189 1.1558 1.1558 7.5881 7.5881 8.6496 8.6496 9.3788 9.3788 12.5990 12.5990 13.0507 13.0507 13.3258 13.3258 13.3571 13.3571 k = 0.4539 0.0798 0.6124 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2999 -17.2999 -17.2960 -17.2960 -12.3182 -12.3182 -12.3150 -12.3150 -9.3681 -9.3681 -9.3578 -9.3578 -9.3188 -9.3188 1.1530 1.1530 7.5772 7.5772 8.6313 8.6313 9.4402 9.4402 12.5428 12.5428 13.0629 13.0629 13.3371 13.3371 13.3867 13.3867 k = 0.4474 0.0912 0.6124 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3001 -17.3001 -17.2957 -17.2957 -12.3182 -12.3182 -12.3150 -12.3150 -9.3680 -9.3680 -9.3580 -9.3580 -9.3188 -9.3188 1.1501 1.1501 7.5660 7.5660 8.6128 8.6128 9.5047 9.5047 12.4854 12.4854 13.0736 13.0736 13.3472 13.3472 13.4193 13.4193 k = 0.4408 0.1026 0.6124 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3002 -17.3002 -17.2955 -17.2955 -12.3182 -12.3182 -12.3151 -12.3151 -9.3679 -9.3679 -9.3583 -9.3583 -9.3188 -9.3188 1.1472 1.1472 7.5550 7.5550 8.5949 8.5949 9.5707 9.5707 12.4279 12.4279 13.0827 13.0827 13.3571 13.3571 13.4524 13.4524 k = 0.4342 0.1140 0.6124 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3004 -17.3004 -17.2953 -17.2953 -12.3181 -12.3181 -12.3152 -12.3152 -9.3677 -9.3677 -9.3586 -9.3586 -9.3187 -9.3187 1.1443 1.1443 7.5445 7.5445 8.5778 8.5778 9.6370 9.6370 12.3712 12.3712 13.0904 13.0904 13.3669 13.3669 13.4841 13.4841 k = 0.4276 0.1253 0.6124 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3005 -17.3005 -17.2951 -17.2951 -12.3181 -12.3181 -12.3153 -12.3153 -9.3676 -9.3676 -9.3589 -9.3589 -9.3186 -9.3186 1.1416 1.1416 7.5345 7.5345 8.5620 8.5620 9.7019 9.7019 12.3162 12.3162 13.0967 13.0967 13.3764 13.3764 13.5130 13.5130 k = 0.4211 0.1367 0.6124 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3007 -17.3007 -17.2949 -17.2949 -12.3180 -12.3180 -12.3154 -12.3154 -9.3674 -9.3674 -9.3593 -9.3593 -9.3186 -9.3186 1.1390 1.1390 7.5253 7.5253 8.5476 8.5476 9.7642 9.7642 12.2639 12.2639 13.1019 13.1019 13.3853 13.3853 13.5377 13.5377 k = 0.4145 0.1481 0.6124 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3008 -17.3008 -17.2947 -17.2947 -12.3179 -12.3179 -12.3155 -12.3155 -9.3672 -9.3672 -9.3596 -9.3596 -9.3185 -9.3185 1.1367 1.1367 7.5171 7.5171 8.5349 8.5349 9.8223 9.8223 12.2152 12.2152 13.1061 13.1061 13.3935 13.3935 13.5580 13.5580 k = 0.4079 0.1595 0.6124 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3009 -17.3009 -17.2946 -17.2946 -12.3178 -12.3178 -12.3156 -12.3156 -9.3669 -9.3669 -9.3599 -9.3599 -9.3185 -9.3185 1.1346 1.1346 7.5100 7.5100 8.5239 8.5239 9.8749 9.8749 12.1713 12.1713 13.1094 13.1094 13.4008 13.4008 13.5738 13.5738 k = 0.4013 0.1709 0.6124 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3009 -17.3009 -17.2944 -17.2944 -12.3178 -12.3178 -12.3157 -12.3157 -9.3668 -9.3668 -9.3601 -9.3601 -9.3184 -9.3184 1.1329 1.1329 7.5040 7.5040 8.5148 8.5148 9.9205 9.9205 12.1332 12.1332 13.1120 13.1120 13.4069 13.4069 13.5856 13.5856 k = 0.3947 0.1823 0.6124 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3010 -17.3010 -17.2944 -17.2944 -12.3177 -12.3177 -12.3158 -12.3158 -9.3666 -9.3666 -9.3604 -9.3604 -9.3185 -9.3185 1.1315 1.1315 7.4993 7.4993 8.5077 8.5077 9.9576 9.9576 12.1022 12.1022 13.1138 13.1138 13.4118 13.4118 13.5942 13.5942 k = 0.3882 0.1937 0.6124 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3159 -12.3159 -9.3665 -9.3665 -9.3605 -9.3605 -9.3184 -9.3184 1.1305 1.1305 7.4959 7.4959 8.5025 8.5025 9.9852 9.9852 12.0791 12.0791 13.1151 13.1151 13.4154 13.4154 13.5999 13.5999 k = 0.3816 0.2051 0.6124 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1299 1.1299 7.4938 7.4938 8.4994 8.4994 10.0022 10.0022 12.0649 12.0649 13.1159 13.1159 13.4176 13.4176 13.6032 13.6032 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.3683 0.2126 0.6014 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3012 -17.3012 -17.2945 -17.2945 -12.3172 -12.3172 -12.3158 -12.3158 -9.3662 -9.3662 -9.3598 -9.3598 -9.3188 -9.3188 1.1327 1.1327 7.4843 7.4843 8.4533 8.4533 9.9800 9.9800 12.1232 12.1232 13.0959 13.0959 13.4293 13.4293 13.5902 13.5902 k = 0.3616 0.2088 0.5905 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.3013 -17.3013 -17.2948 -17.2948 -12.3169 -12.3169 -12.3156 -12.3156 -9.3660 -9.3660 -9.3589 -9.3589 -9.3190 -9.3190 1.1343 1.1343 7.4702 7.4702 8.4203 8.4203 9.9542 9.9542 12.1870 12.1870 13.0749 13.0749 13.4406 13.4406 13.5753 13.5753 k = 0.3549 0.2049 0.5796 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.3014 -17.3014 -17.2949 -17.2949 -12.3167 -12.3167 -12.3152 -12.3152 -9.3659 -9.3659 -9.3580 -9.3580 -9.3194 -9.3194 1.1344 1.1344 7.4511 7.4511 8.3996 8.3996 9.9309 9.9309 12.2513 12.2513 13.0531 13.0531 13.4522 13.4522 13.5596 13.5596 k = 0.3482 0.2010 0.5686 ( 2191 PWs) bands (ev): -38.8202 -38.8202 -17.8023 -17.8023 -17.3016 -17.3016 -17.2950 -17.2950 -12.3165 -12.3165 -12.3147 -12.3147 -9.3657 -9.3657 -9.3571 -9.3571 -9.3196 -9.3196 1.1329 1.1329 7.4280 7.4280 8.3906 8.3906 9.9100 9.9100 12.3159 12.3159 13.0306 13.0306 13.4640 13.4640 13.5432 13.5432 k = 0.3415 0.1972 0.5577 ( 2191 PWs) bands (ev): -38.8203 -38.8203 -17.8024 -17.8024 -17.3018 -17.3018 -17.2950 -17.2950 -12.3166 -12.3166 -12.3142 -12.3142 -9.3656 -9.3656 -9.3562 -9.3562 -9.3199 -9.3199 1.1296 1.1296 7.4023 7.4023 8.3924 8.3924 9.8916 9.8916 12.3805 12.3805 13.0075 13.0075 13.4760 13.4760 13.5262 13.5262 k = 0.3348 0.1933 0.5468 ( 2185 PWs) bands (ev): -38.8203 -38.8203 -17.8024 -17.8024 -17.3020 -17.3020 -17.2949 -17.2949 -12.3166 -12.3166 -12.3136 -12.3136 -9.3655 -9.3655 -9.3553 -9.3553 -9.3202 -9.3202 1.1242 1.1242 7.3754 7.3754 8.4036 8.4036 9.8758 9.8758 12.4450 12.4450 12.9837 12.9837 13.4875 13.4875 13.5092 13.5092 k = 0.3281 0.1894 0.5358 ( 2185 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3021 -17.3021 -17.2948 -17.2948 -12.3167 -12.3167 -12.3131 -12.3131 -9.3655 -9.3655 -9.3545 -9.3545 -9.3206 -9.3206 1.1167 1.1167 7.3489 7.3489 8.4231 8.4231 9.8628 9.8628 12.5088 12.5088 12.9594 12.9594 13.4878 13.4878 13.5030 13.5030 k = 0.3214 0.1856 0.5249 ( 2189 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3024 -17.3024 -17.2947 -17.2947 -12.3168 -12.3168 -12.3127 -12.3127 -9.3655 -9.3655 -9.3539 -9.3539 -9.3210 -9.3210 1.1068 1.1068 7.3242 7.3242 8.4496 8.4496 9.8524 9.8524 12.5717 12.5717 12.9346 12.9346 13.4705 13.4705 13.5141 13.5141 k = 0.3147 0.1817 0.5140 ( 2193 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3025 -17.3025 -17.2945 -17.2945 -12.3169 -12.3169 -12.3123 -12.3123 -9.3656 -9.3656 -9.3533 -9.3533 -9.3213 -9.3213 1.0946 1.0946 7.3026 7.3026 8.4822 8.4822 9.8449 9.8449 12.6332 12.6332 12.9092 12.9092 13.4518 13.4518 13.5261 13.5261 k = 0.3080 0.1778 0.5030 ( 2193 PWs) bands (ev): -38.8204 -38.8204 -17.8024 -17.8024 -17.3027 -17.3027 -17.2943 -17.2943 -12.3171 -12.3171 -12.3120 -12.3120 -9.3656 -9.3656 -9.3527 -9.3527 -9.3217 -9.3217 1.0798 1.0798 7.2852 7.2852 8.5199 8.5199 9.8405 9.8405 12.6926 12.6926 12.8835 12.8835 13.4328 13.4328 13.5382 13.5382 k = 0.3013 0.1740 0.4921 ( 2193 PWs) bands (ev): -38.8204 -38.8204 -17.8024 -17.8024 -17.3028 -17.3028 -17.2940 -17.2940 -12.3172 -12.3172 -12.3117 -12.3117 -9.3657 -9.3657 -9.3523 -9.3523 -9.3220 -9.3220 1.0625 1.0625 7.2726 7.2726 8.5620 8.5620 9.8389 9.8389 12.7495 12.7495 12.8574 12.8574 13.4138 13.4138 13.5501 13.5501 k = 0.2946 0.1701 0.4811 ( 2193 PWs) bands (ev): -38.8204 -38.8204 -17.8023 -17.8023 -17.3029 -17.3029 -17.2937 -17.2937 -12.3174 -12.3174 -12.3114 -12.3114 -9.3658 -9.3658 -9.3519 -9.3519 -9.3224 -9.3224 1.0426 1.0426 7.2655 7.2655 8.6080 8.6080 9.8405 9.8405 12.8028 12.8028 12.8312 12.8312 13.3951 13.3951 13.5617 13.5617 k = 0.2879 0.1662 0.4702 ( 2191 PWs) bands (ev): -38.8205 -38.8205 -17.8021 -17.8021 -17.3029 -17.3029 -17.2934 -17.2934 -12.3176 -12.3176 -12.3111 -12.3111 -9.3659 -9.3659 -9.3516 -9.3516 -9.3228 -9.3228 1.0201 1.0201 7.2645 7.2645 8.6574 8.6574 9.8452 9.8452 12.8040 12.8040 12.8527 12.8527 13.3769 13.3769 13.5728 13.5728 k = 0.2812 0.1624 0.4593 ( 2183 PWs) bands (ev): -38.8205 -38.8205 -17.8019 -17.8019 -17.3028 -17.3028 -17.2930 -17.2930 -12.3178 -12.3178 -12.3109 -12.3109 -9.3660 -9.3660 -9.3513 -9.3513 -9.3231 -9.3231 0.9951 0.9951 7.2699 7.2699 8.7099 8.7099 9.8531 9.8531 12.7772 12.7772 12.8970 12.8970 13.3597 13.3597 13.5834 13.5834 k = 0.2746 0.1585 0.4483 ( 2183 PWs) bands (ev): -38.8205 -38.8205 -17.8017 -17.8017 -17.3028 -17.3028 -17.2926 -17.2926 -12.3180 -12.3180 -12.3108 -12.3108 -9.3662 -9.3662 -9.3512 -9.3512 -9.3235 -9.3235 0.9675 0.9675 7.2819 7.2819 8.7651 8.7651 9.8643 9.8643 12.7502 12.7502 12.9353 12.9353 13.3439 13.3439 13.5934 13.5934 k = 0.2679 0.1546 0.4374 ( 2191 PWs) bands (ev): -38.8206 -38.8206 -17.8015 -17.8015 -17.3027 -17.3027 -17.2922 -17.2922 -12.3183 -12.3183 -12.3108 -12.3108 -9.3665 -9.3665 -9.3512 -9.3512 -9.3240 -9.3240 0.9374 0.9374 7.3007 7.3007 8.8228 8.8228 9.8786 9.8786 12.7230 12.7230 12.9666 12.9666 13.3301 13.3301 13.6025 13.6025 k = 0.2612 0.1508 0.4265 ( 2193 PWs) bands (ev): -38.8206 -38.8206 -17.8013 -17.8013 -17.3025 -17.3025 -17.2918 -17.2918 -12.3186 -12.3186 -12.3108 -12.3108 -9.3667 -9.3667 -9.3513 -9.3513 -9.3244 -9.3244 0.9051 0.9051 7.3264 7.3264 8.8828 8.8828 9.8964 9.8964 12.6957 12.6957 12.9899 12.9899 13.3188 13.3188 13.6107 13.6107 k = 0.2545 0.1469 0.4155 ( 2197 PWs) bands (ev): -38.8207 -38.8207 -17.8010 -17.8010 -17.3022 -17.3022 -17.2914 -17.2914 -12.3189 -12.3189 -12.3109 -12.3109 -9.3670 -9.3670 -9.3515 -9.3515 -9.3249 -9.3249 0.8705 0.8705 7.3589 7.3589 8.9450 8.9450 9.9175 9.9175 12.6684 12.6684 13.0046 13.0046 13.3102 13.3102 13.6177 13.6177 k = 0.2478 0.1430 0.4046 ( 2197 PWs) bands (ev): -38.8207 -38.8207 -17.8007 -17.8007 -17.3019 -17.3019 -17.2909 -17.2909 -12.3192 -12.3192 -12.3110 -12.3110 -9.3673 -9.3673 -9.3518 -9.3518 -9.3253 -9.3253 0.8339 0.8339 7.3983 7.3983 9.0091 9.0091 9.9420 9.9420 12.6412 12.6412 13.0106 13.0106 13.3043 13.3043 13.6236 13.6236 k = 0.2411 0.1392 0.3937 ( 2197 PWs) bands (ev): -38.8208 -38.8208 -17.8003 -17.8003 -17.3016 -17.3016 -17.2904 -17.2904 -12.3195 -12.3195 -12.3112 -12.3112 -9.3676 -9.3676 -9.3522 -9.3522 -9.3258 -9.3258 0.7954 0.7954 7.4444 7.4444 9.0752 9.0752 9.9700 9.9700 12.6140 12.6140 13.0086 13.0086 13.3002 13.3002 13.6280 13.6280 k = 0.2344 0.1353 0.3827 ( 2191 PWs) bands (ev): -38.8208 -38.8208 -17.7999 -17.7999 -17.3011 -17.3011 -17.2899 -17.2899 -12.3199 -12.3199 -12.3114 -12.3114 -9.3679 -9.3679 -9.3525 -9.3525 -9.3262 -9.3262 0.7553 0.7553 7.4971 7.4971 9.1430 9.1430 10.0015 10.0015 12.5870 12.5870 12.9998 12.9998 13.2967 13.2967 13.6308 13.6308 k = 0.2277 0.1315 0.3718 ( 2191 PWs) bands (ev): -38.8209 -38.8209 -17.7995 -17.7995 -17.3006 -17.3006 -17.2894 -17.2894 -12.3202 -12.3202 -12.3117 -12.3117 -9.3683 -9.3683 -9.3531 -9.3531 -9.3267 -9.3267 0.7136 0.7136 7.5563 7.5563 9.2126 9.2126 10.0364 10.0364 12.5601 12.5601 12.9855 12.9855 13.2927 13.2927 13.6319 13.6319 k = 0.2210 0.1276 0.3609 ( 2191 PWs) bands (ev): -38.8210 -38.8210 -17.7990 -17.7990 -17.3000 -17.3000 -17.2889 -17.2889 -12.3206 -12.3206 -12.3120 -12.3120 -9.3687 -9.3687 -9.3537 -9.3537 -9.3273 -9.3273 0.6707 0.6707 7.6217 7.6217 9.2839 9.2839 10.0747 10.0747 12.5335 12.5335 12.9669 12.9669 13.2871 13.2871 13.6312 13.6312 k = 0.2143 0.1237 0.3499 ( 2187 PWs) bands (ev): -38.8210 -38.8210 -17.7985 -17.7985 -17.2994 -17.2994 -17.2884 -17.2884 -12.3209 -12.3209 -12.3124 -12.3124 -9.3691 -9.3691 -9.3543 -9.3543 -9.3278 -9.3278 0.6267 0.6267 7.6930 7.6930 9.3568 9.3568 10.1165 10.1165 12.5072 12.5072 12.9450 12.9450 13.2792 13.2792 13.6286 13.6286 k = 0.2076 0.1199 0.3390 ( 2187 PWs) bands (ev): -38.8211 -38.8211 -17.7980 -17.7980 -17.2987 -17.2987 -17.2878 -17.2878 -12.3213 -12.3213 -12.3128 -12.3128 -9.3695 -9.3695 -9.3551 -9.3551 -9.3283 -9.3283 0.5818 0.5818 7.7702 7.7702 9.4313 9.4313 10.1618 10.1618 12.4812 12.4812 12.9207 12.9207 13.2689 13.2689 13.6239 13.6239 k = 0.2009 0.1160 0.3281 ( 2191 PWs) bands (ev): -38.8212 -38.8212 -17.7975 -17.7975 -17.2980 -17.2980 -17.2873 -17.2873 -12.3218 -12.3218 -12.3134 -12.3134 -9.3700 -9.3700 -9.3559 -9.3559 -9.3290 -9.3290 0.5363 0.5363 7.8528 7.8528 9.5075 9.5075 10.2103 10.2103 12.4556 12.4556 12.8943 12.8943 13.2559 13.2559 13.6171 13.6171 k = 0.1942 0.1121 0.3171 ( 2191 PWs) bands (ev): -38.8212 -38.8212 -17.7970 -17.7970 -17.2973 -17.2973 -17.2868 -17.2868 -12.3222 -12.3222 -12.3140 -12.3140 -9.3704 -9.3704 -9.3568 -9.3568 -9.3296 -9.3296 0.4904 0.4904 7.9405 7.9405 9.5853 9.5853 10.2621 10.2621 12.4304 12.4304 12.8663 12.8663 13.2404 13.2404 13.6083 13.6083 k = 0.1875 0.1083 0.3062 ( 2185 PWs) bands (ev): -38.8213 -38.8213 -17.7964 -17.7964 -17.2965 -17.2965 -17.2862 -17.2862 -12.3225 -12.3225 -12.3145 -12.3145 -9.3709 -9.3709 -9.3576 -9.3576 -9.3302 -9.3302 0.4443 0.4443 8.0332 8.0332 9.6650 9.6650 10.3172 10.3172 12.4057 12.4057 12.8371 12.8371 13.2226 13.2226 13.5973 13.5973 k = 0.1808 0.1044 0.2953 ( 2183 PWs) bands (ev): -38.8214 -38.8214 -17.7958 -17.7958 -17.2956 -17.2956 -17.2856 -17.2856 -12.3229 -12.3229 -12.3152 -12.3152 -9.3713 -9.3713 -9.3586 -9.3586 -9.3308 -9.3308 0.3981 0.3981 8.1304 8.1304 9.7464 9.7464 10.3754 10.3754 12.3814 12.3814 12.8069 12.8069 13.2028 13.2028 13.5841 13.5841 k = 0.1741 0.1005 0.2843 ( 2187 PWs) bands (ev): -38.8215 -38.8215 -17.7952 -17.7952 -17.2948 -17.2948 -17.2851 -17.2851 -12.3234 -12.3234 -12.3159 -12.3159 -9.3718 -9.3718 -9.3596 -9.3596 -9.3315 -9.3315 0.3521 0.3521 8.2319 8.2319 9.8298 9.8298 10.4365 10.4365 12.3577 12.3577 12.7758 12.7758 13.1811 13.1811 13.5689 13.5689 k = 0.1674 0.0967 0.2734 ( 2191 PWs) bands (ev): -38.8215 -38.8215 -17.7946 -17.7946 -17.2939 -17.2939 -17.2846 -17.2846 -12.3239 -12.3239 -12.3166 -12.3166 -9.3724 -9.3724 -9.3607 -9.3607 -9.3322 -9.3322 0.3064 0.3064 8.3372 8.3372 9.9151 9.9151 10.5004 10.5004 12.3345 12.3345 12.7441 12.7441 13.1579 13.1579 13.5517 13.5517 k = 0.1607 0.0928 0.2624 ( 2191 PWs) bands (ev): -38.8216 -38.8216 -17.7940 -17.7940 -17.2929 -17.2929 -17.2840 -17.2840 -12.3243 -12.3243 -12.3174 -12.3174 -9.3729 -9.3729 -9.3618 -9.3618 -9.3329 -9.3329 0.2613 0.2613 8.4460 8.4460 10.0027 10.0027 10.5670 10.5670 12.3120 12.3120 12.7119 12.7119 13.1333 13.1333 13.5326 13.5326 k = 0.1540 0.0889 0.2515 ( 2179 PWs) bands (ev): -38.8217 -38.8217 -17.7933 -17.7933 -17.2919 -17.2919 -17.2834 -17.2834 -12.3246 -12.3246 -12.3180 -12.3180 -9.3733 -9.3733 -9.3628 -9.3628 -9.3335 -9.3335 0.2168 0.2168 8.5579 8.5579 10.0926 10.0926 10.6362 10.6362 12.2901 12.2901 12.6795 12.6795 13.1075 13.1075 13.5118 13.5118 k = 0.1473 0.0851 0.2406 ( 2187 PWs) bands (ev): -38.8218 -38.8218 -17.7927 -17.7927 -17.2910 -17.2910 -17.2829 -17.2829 -12.3251 -12.3251 -12.3189 -12.3189 -9.3739 -9.3739 -9.3639 -9.3639 -9.3343 -9.3343 0.1732 0.1732 8.6725 8.6725 10.1849 10.1849 10.7076 10.7076 12.2689 12.2689 12.6469 12.6469 13.0807 13.0807 13.4895 13.4895 k = 0.1406 0.0812 0.2296 ( 2183 PWs) bands (ev): -38.8218 -38.8218 -17.7920 -17.7920 -17.2899 -17.2899 -17.2824 -17.2824 -12.3255 -12.3255 -12.3197 -12.3197 -9.3744 -9.3744 -9.3650 -9.3650 -9.3350 -9.3350 0.1306 0.1306 8.7893 8.7893 10.2799 10.2799 10.7811 10.7811 12.2485 12.2485 12.6144 12.6144 13.0528 13.0528 13.4658 13.4658 k = 0.1339 0.0773 0.2187 ( 2175 PWs) bands (ev): -38.8219 -38.8219 -17.7914 -17.7914 -17.2889 -17.2889 -17.2819 -17.2819 -12.3259 -12.3259 -12.3204 -12.3204 -9.3748 -9.3748 -9.3661 -9.3661 -9.3356 -9.3356 0.0892 0.0892 8.9080 8.9080 10.3776 10.3776 10.8566 10.8566 12.2287 12.2287 12.5822 12.5822 13.0239 13.0239 13.4413 13.4413 k = 0.1272 0.0735 0.2078 ( 2183 PWs) bands (ev): -38.8220 -38.8220 -17.7908 -17.7908 -17.2880 -17.2880 -17.2814 -17.2814 -12.3263 -12.3263 -12.3213 -12.3213 -9.3754 -9.3754 -9.3673 -9.3673 -9.3364 -9.3364 0.0490 0.0490 9.0281 9.0281 10.4781 10.4781 10.9336 10.9336 12.2097 12.2097 12.5503 12.5503 12.9938 12.9938 13.4161 13.4161 k = 0.1205 0.0696 0.1968 ( 2183 PWs) bands (ev): -38.8221 -38.8221 -17.7901 -17.7901 -17.2870 -17.2870 -17.2809 -17.2809 -12.3268 -12.3268 -12.3221 -12.3221 -9.3759 -9.3759 -9.3685 -9.3685 -9.3370 -9.3370 0.0102 0.0102 9.1490 9.1490 10.5815 10.5815 11.0120 11.0120 12.1916 12.1916 12.5189 12.5189 12.9625 12.9625 13.3907 13.3907 k = 0.1138 0.0657 0.1859 ( 2175 PWs) bands (ev): -38.8221 -38.8221 -17.7895 -17.7895 -17.2859 -17.2859 -17.2804 -17.2804 -12.3271 -12.3271 -12.3228 -12.3228 -9.3763 -9.3763 -9.3695 -9.3695 -9.3376 -9.3376 -0.0270 -0.0270 9.2703 9.2703 10.6879 10.6879 11.0916 11.0916 12.1742 12.1742 12.4883 12.4883 12.9298 12.9298 13.3657 13.3657 k = 0.1071 0.0619 0.1750 ( 2177 PWs) bands (ev): -38.8222 -38.8222 -17.7889 -17.7889 -17.2850 -17.2850 -17.2799 -17.2799 -12.3275 -12.3275 -12.3236 -12.3236 -9.3768 -9.3768 -9.3707 -9.3707 -9.3382 -9.3382 -0.0627 -0.0627 9.3915 9.3915 10.7971 10.7971 11.1721 11.1721 12.1578 12.1578 12.4586 12.4586 12.8954 12.8954 13.3416 13.3416 k = 0.1004 0.0580 0.1640 ( 2171 PWs) bands (ev): -38.8223 -38.8223 -17.7883 -17.7883 -17.2840 -17.2840 -17.2795 -17.2795 -12.3278 -12.3278 -12.3243 -12.3243 -9.3772 -9.3772 -9.3717 -9.3717 -9.3388 -9.3388 -0.0966 -0.0966 9.5121 9.5121 10.9091 10.9091 11.2532 11.2532 12.1422 12.1422 12.4299 12.4299 12.8592 12.8592 13.3189 13.3189 k = 0.0938 0.0541 0.1531 ( 2167 PWs) bands (ev): -38.8223 -38.8223 -17.7877 -17.7877 -17.2831 -17.2831 -17.2791 -17.2791 -12.3282 -12.3282 -12.3250 -12.3250 -9.3777 -9.3777 -9.3727 -9.3727 -9.3393 -9.3393 -0.1288 -0.1288 9.6316 9.6316 11.0234 11.0234 11.3347 11.3347 12.1275 12.1275 12.4023 12.4023 12.8212 12.8212 13.2982 13.2982 k = 0.0871 0.0503 0.1422 ( 2167 PWs) bands (ev): -38.8224 -38.8224 -17.7872 -17.7872 -17.2822 -17.2822 -17.2787 -17.2787 -12.3285 -12.3285 -12.3258 -12.3258 -9.3781 -9.3781 -9.3738 -9.3738 -9.3398 -9.3398 -0.1590 -0.1590 9.7494 9.7494 11.1395 11.1395 11.4161 11.4161 12.1137 12.1137 12.3759 12.3759 12.7813 12.7813 13.2803 13.2803 k = 0.0804 0.0464 0.1312 ( 2167 PWs) bands (ev): -38.8224 -38.8224 -17.7867 -17.7867 -17.2814 -17.2814 -17.2783 -17.2783 -12.3288 -12.3288 -12.3264 -12.3264 -9.3785 -9.3785 -9.3747 -9.3747 -9.3403 -9.3403 -0.1873 -0.1873 9.8650 9.8650 11.2565 11.2565 11.4972 11.4972 12.1009 12.1009 12.3510 12.3510 12.7398 12.7398 13.2656 13.2656 k = 0.0737 0.0425 0.1203 ( 2167 PWs) bands (ev): -38.8225 -38.8225 -17.7862 -17.7862 -17.2806 -17.2806 -17.2780 -17.2780 -12.3291 -12.3291 -12.3271 -12.3271 -9.3789 -9.3789 -9.3756 -9.3756 -9.3408 -9.3408 -0.2136 -0.2136 9.9779 9.9779 11.3734 11.3734 11.5778 11.5778 12.0891 12.0891 12.3277 12.3277 12.6969 12.6969 13.2549 13.2549 k = 0.0670 0.0387 0.1094 ( 2171 PWs) bands (ev): -38.8225 -38.8225 -17.7858 -17.7858 -17.2799 -17.2799 -17.2777 -17.2777 -12.3294 -12.3294 -12.3277 -12.3277 -9.3792 -9.3792 -9.3766 -9.3766 -9.3413 -9.3413 -0.2378 -0.2378 10.0875 10.0875 11.4881 11.4881 11.6575 11.6575 12.0783 12.0783 12.3062 12.3062 12.6534 12.6534 13.2487 13.2487 k = 0.0603 0.0348 0.0984 ( 2157 PWs) bands (ev): -38.8226 -38.8226 -17.7854 -17.7854 -17.2791 -17.2791 -17.2773 -17.2773 -12.3296 -12.3296 -12.3282 -12.3282 -9.3795 -9.3795 -9.3773 -9.3773 -9.3416 -9.3416 -0.2599 -0.2599 10.1931 10.1931 11.5981 11.5981 11.7365 11.7365 12.0687 12.0687 12.2872 12.2872 12.6104 12.6104 13.2476 13.2476 k = 0.0536 0.0309 0.0875 ( 2159 PWs) bands (ev): -38.8226 -38.8226 -17.7850 -17.7850 -17.2785 -17.2785 -17.2770 -17.2770 -12.3298 -12.3298 -12.3287 -12.3287 -9.3798 -9.3798 -9.3780 -9.3780 -9.3419 -9.3419 -0.2797 -0.2797 10.2938 10.2938 11.6993 11.6993 11.8145 11.8145 12.0601 12.0601 12.2714 12.2714 12.5690 12.5690 13.2522 13.2522 k = 0.0469 0.0271 0.0765 ( 2159 PWs) bands (ev): -38.8227 -38.8227 -17.7847 -17.7847 -17.2780 -17.2780 -17.2768 -17.2768 -12.3300 -12.3300 -12.3292 -12.3292 -9.3800 -9.3800 -9.3787 -9.3787 -9.3423 -9.3423 -0.2974 -0.2974 10.3889 10.3889 11.7875 11.7875 11.8900 11.8900 12.0527 12.0527 12.2612 12.2612 12.5309 12.5309 13.2630 13.2630 k = 0.0402 0.0232 0.0656 ( 2159 PWs) bands (ev): -38.8227 -38.8227 -17.7844 -17.7844 -17.2775 -17.2775 -17.2766 -17.2766 -12.3302 -12.3302 -12.3296 -12.3296 -9.3803 -9.3803 -9.3793 -9.3793 -9.3426 -9.3426 -0.3127 -0.3127 10.4771 10.4771 11.8604 11.8604 11.9565 11.9565 12.0466 12.0466 12.2613 12.2613 12.4980 12.4980 13.2802 13.2802 k = 0.0335 0.0193 0.0547 ( 2159 PWs) bands (ev): -38.8227 -38.8227 -17.7841 -17.7841 -17.2770 -17.2770 -17.2764 -17.2764 -12.3304 -12.3304 -12.3300 -12.3300 -9.3805 -9.3805 -9.3798 -9.3798 -9.3428 -9.3428 -0.3257 -0.3257 10.5569 10.5569 11.9182 11.9182 12.0030 12.0030 12.0425 12.0425 12.2782 12.2782 12.4718 12.4718 13.3035 13.3035 k = 0.0268 0.0155 0.0437 ( 2159 PWs) bands (ev): -38.8227 -38.8227 -17.7839 -17.7839 -17.2767 -17.2767 -17.2763 -17.2763 -12.3305 -12.3305 -12.3303 -12.3303 -9.3806 -9.3806 -9.3802 -9.3802 -9.3430 -9.3430 -0.3365 -0.3365 10.6267 10.6267 11.9613 11.9613 12.0231 12.0231 12.0418 12.0418 12.3132 12.3132 12.4530 12.4530 13.3316 13.3316 k = 0.0201 0.0116 0.0328 ( 2159 PWs) bands (ev): -38.8228 -38.8228 -17.7838 -17.7838 -17.2764 -17.2764 -17.2762 -17.2762 -12.3306 -12.3306 -12.3305 -12.3305 -9.3808 -9.3808 -9.3805 -9.3805 -9.3432 -9.3432 -0.3448 -0.3448 10.6845 10.6845 11.9890 11.9890 12.0238 12.0238 12.0459 12.0459 12.3567 12.3567 12.4414 12.4414 13.3615 13.3615 k = 0.0134 0.0077 0.0219 ( 2155 PWs) bands (ev): -38.8228 -38.8228 -17.7836 -17.7836 -17.2762 -17.2762 -17.2761 -17.2761 -12.3307 -12.3307 -12.3306 -12.3306 -9.3808 -9.3808 -9.3807 -9.3807 -9.3433 -9.3433 -0.3508 -0.3508 10.7280 10.7280 12.0025 12.0025 12.0174 12.0174 12.0532 12.0532 12.3961 12.3961 12.4355 12.4355 13.3889 13.3889 k = 0.0067 0.0039 0.0109 ( 2135 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2760 -17.2760 -17.2760 -17.2760 -12.3305 -12.3305 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3544 -0.3544 10.7551 10.7551 12.0074 12.0074 12.0111 12.0111 12.0602 12.0602 12.4231 12.4231 12.4331 12.4331 13.4085 13.4085 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2759 -17.2759 -17.2759 -17.2759 -12.3305 -12.3305 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3556 -0.3556 10.7643 10.7643 12.0085 12.0085 12.0085 12.0085 12.0629 12.0629 12.4326 12.4326 12.4326 12.4326 13.4157 13.4157 k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2759 -17.2759 -17.2759 -17.2759 -12.3305 -12.3305 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3556 -0.3556 10.7643 10.7643 12.0085 12.0085 12.0085 12.0085 12.0629 12.0629 12.4326 12.4326 12.4326 12.4326 13.4157 13.4157 k = 0.0109 0.0063 0.0044 ( 2136 PWs) bands (ev): -38.8228 -38.8228 -17.7835 -17.7835 -17.2760 -17.2760 -17.2760 -17.2760 -12.3306 -12.3306 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3433 -9.3433 -0.3544 -0.3544 10.7552 10.7552 12.0080 12.0080 12.0105 12.0105 12.0603 12.0603 12.4231 12.4231 12.4331 12.4331 13.4073 13.4073 k = 0.0217 0.0126 0.0089 ( 2148 PWs) bands (ev): -38.8228 -38.8228 -17.7836 -17.7836 -17.2762 -17.2762 -17.2761 -17.2761 -12.3306 -12.3306 -12.3305 -12.3305 -9.3807 -9.3807 -9.3807 -9.3807 -9.3432 -9.3432 -0.3508 -0.3508 10.7284 10.7284 12.0061 12.0061 12.0131 12.0131 12.0544 12.0544 12.3965 12.3965 12.4352 12.4352 13.3848 13.3848 k = 0.0326 0.0188 0.0133 ( 2157 PWs) bands (ev): -38.8228 -38.8228 -17.7838 -17.7838 -17.2764 -17.2764 -17.2762 -17.2762 -12.3306 -12.3306 -12.3305 -12.3305 -9.3807 -9.3807 -9.3806 -9.3806 -9.3432 -9.3432 -0.3449 -0.3449 10.6854 10.6854 12.0019 12.0019 12.0034 12.0034 12.0549 12.0549 12.3572 12.3572 12.4396 12.4396 13.3546 13.3546 k = 0.0435 0.0251 0.0177 ( 2169 PWs) bands (ev): -38.8227 -38.8227 -17.7840 -17.7840 -17.2767 -17.2767 -17.2764 -17.2764 -12.3305 -12.3305 -12.3304 -12.3304 -9.3807 -9.3807 -9.3803 -9.3803 -9.3431 -9.3431 -0.3367 -0.3367 10.6282 10.6282 11.9723 11.9723 11.9935 11.9935 12.0664 12.0664 12.3110 12.3110 12.4471 12.4471 13.3247 13.3247 k = 0.0543 0.0314 0.0222 ( 2169 PWs) bands (ev): -38.8227 -38.8227 -17.7842 -17.7842 -17.2770 -17.2770 -17.2765 -17.2765 -12.3303 -12.3303 -12.3302 -12.3302 -9.3805 -9.3805 -9.3799 -9.3799 -9.3429 -9.3429 -0.3261 -0.3261 10.5590 10.5590 11.9227 11.9227 11.9778 11.9778 12.0826 12.0826 12.2651 12.2651 12.4580 12.4580 13.3024 13.3024 k = 0.0652 0.0377 0.0266 ( 2169 PWs) bands (ev): -38.8227 -38.8227 -17.7844 -17.7844 -17.2774 -17.2774 -17.2767 -17.2767 -12.3301 -12.3301 -12.3299 -12.3299 -9.3802 -9.3802 -9.3795 -9.3795 -9.3427 -9.3427 -0.3132 -0.3132 10.4796 10.4796 11.8565 11.8565 11.9503 11.9503 12.0999 12.0999 12.2264 12.2264 12.4713 12.4713 13.2930 13.2930 k = 0.0761 0.0439 0.0311 ( 2169 PWs) bands (ev): -38.8227 -38.8227 -17.7847 -17.7847 -17.2779 -17.2779 -17.2770 -17.2770 -12.3298 -12.3298 -12.3296 -12.3296 -9.3800 -9.3800 -9.3789 -9.3789 -9.3424 -9.3424 -0.2980 -0.2980 10.3918 10.3918 11.7752 11.7752 11.9080 11.9080 12.1175 12.1175 12.2001 12.2001 12.4858 12.4858 13.2994 13.2994 k = 0.0870 0.0502 0.0355 ( 2169 PWs) bands (ev): -38.8226 -38.8226 -17.7850 -17.7850 -17.2784 -17.2784 -17.2772 -17.2772 -12.3295 -12.3295 -12.3292 -12.3292 -9.3796 -9.3796 -9.3783 -9.3783 -9.3421 -9.3421 -0.2805 -0.2805 10.2967 10.2967 11.6812 11.6812 11.8518 11.8518 12.1350 12.1350 12.1869 12.1869 12.5000 12.5000 13.3224 13.3224 k = 0.0978 0.0565 0.0399 ( 2169 PWs) bands (ev): -38.8226 -38.8226 -17.7854 -17.7854 -17.2790 -17.2790 -17.2775 -17.2775 -12.3292 -12.3292 -12.3288 -12.3288 -9.3793 -9.3793 -9.3776 -9.3776 -9.3417 -9.3417 -0.2608 -0.2608 10.1953 10.1953 11.5776 11.5776 11.7855 11.7855 12.1528 12.1528 12.1838 12.1838 12.5131 12.5131 13.3608 13.3608 k = 0.1087 0.0628 0.0444 ( 2169 PWs) bands (ev): -38.8225 -38.8225 -17.7858 -17.7858 -17.2796 -17.2796 -17.2778 -17.2778 -12.3288 -12.3288 -12.3283 -12.3283 -9.3789 -9.3789 -9.3769 -9.3769 -9.3413 -9.3413 -0.2390 -0.2390 10.0884 10.0884 11.4672 11.4672 11.7131 11.7131 12.1708 12.1708 12.1879 12.1879 12.5246 12.5246 13.4129 13.4129 k = 0.1196 0.0690 0.0488 ( 2169 PWs) bands (ev): -38.8225 -38.8225 -17.7862 -17.7862 -17.2804 -17.2804 -17.2782 -17.2782 -12.3284 -12.3284 -12.3279 -12.3279 -9.3785 -9.3785 -9.3760 -9.3760 -9.3409 -9.3409 -0.2149 -0.2149 9.9766 9.9766 11.3526 11.3526 11.6372 11.6372 12.1893 12.1893 12.1968 12.1968 12.5347 12.5347 13.4762 13.4762 k = 0.1304 0.0753 0.0532 ( 2175 PWs) bands (ev): -38.8224 -38.8224 -17.7867 -17.7867 -17.2811 -17.2811 -17.2786 -17.2786 -12.3280 -12.3280 -12.3273 -12.3273 -9.3781 -9.3781 -9.3751 -9.3751 -9.3405 -9.3405 -0.1888 -0.1888 9.8603 9.8603 11.2361 11.2361 11.5595 11.5595 12.2086 12.2086 12.2093 12.2093 12.5438 12.5438 13.5486 13.5486 k = 0.1413 0.0816 0.0577 ( 2181 PWs) bands (ev): -38.8224 -38.8224 -17.7873 -17.7873 -17.2820 -17.2820 -17.2790 -17.2790 -12.3276 -12.3276 -12.3268 -12.3268 -9.3776 -9.3776 -9.3743 -9.3743 -9.3400 -9.3400 -0.1607 -0.1607 9.7399 9.7399 11.1196 11.1196 11.4813 11.4813 12.2245 12.2245 12.2285 12.2285 12.5523 12.5523 13.6282 13.6282 k = 0.1522 0.0879 0.0621 ( 2181 PWs) bands (ev): -38.8223 -38.8223 -17.7878 -17.7878 -17.2829 -17.2829 -17.2794 -17.2794 -12.3271 -12.3271 -12.3262 -12.3262 -9.3771 -9.3771 -9.3733 -9.3733 -9.3395 -9.3395 -0.1305 -0.1305 9.6159 9.6159 11.0043 11.0043 11.4033 11.4033 12.2420 12.2420 12.2493 12.2493 12.5606 12.5606 13.7132 13.7132 k = 0.1630 0.0941 0.0666 ( 2181 PWs) bands (ev): -38.8223 -38.8223 -17.7884 -17.7884 -17.2838 -17.2838 -17.2799 -17.2799 -12.3266 -12.3266 -12.3256 -12.3256 -9.3766 -9.3766 -9.3722 -9.3722 -9.3390 -9.3390 -0.0985 -0.0985 9.4885 9.4885 10.8913 10.8913 11.3259 11.3259 12.2614 12.2614 12.2710 12.2710 12.5690 12.5690 13.8023 13.8023 k = 0.1739 0.1004 0.0710 ( 2181 PWs) bands (ev): -38.8222 -38.8222 -17.7889 -17.7889 -17.2847 -17.2847 -17.2803 -17.2803 -12.3260 -12.3260 -12.3249 -12.3249 -9.3760 -9.3760 -9.3711 -9.3711 -9.3384 -9.3384 -0.0646 -0.0646 9.3583 9.3583 10.7814 10.7814 11.2495 11.2495 12.2825 12.2825 12.2936 12.2936 12.5778 12.5778 13.8945 13.8945 k = 0.1848 0.1067 0.0754 ( 2187 PWs) bands (ev): -38.8221 -38.8221 -17.7896 -17.7896 -17.2857 -17.2857 -17.2808 -17.2808 -12.3255 -12.3255 -12.3243 -12.3243 -9.3755 -9.3755 -9.3700 -9.3700 -9.3379 -9.3379 -0.0289 -0.0289 9.2257 9.2257 10.6752 10.6752 11.1744 11.1744 12.3051 12.3051 12.3170 12.3170 12.5873 12.5873 13.9890 13.9890 k = 0.1957 0.1130 0.0799 ( 2190 PWs) bands (ev): -38.8221 -38.8221 -17.7902 -17.7902 -17.2867 -17.2867 -17.2813 -17.2813 -12.3249 -12.3249 -12.3237 -12.3237 -9.3750 -9.3750 -9.3688 -9.3688 -9.3373 -9.3373 0.0084 0.0084 9.0910 9.0910 10.5729 10.5729 11.1009 11.1009 12.3290 12.3290 12.3412 12.3412 12.5976 12.5976 14.0849 14.0849 k = 0.2065 0.1192 0.0843 ( 2184 PWs) bands (ev): -38.8220 -38.8220 -17.7908 -17.7908 -17.2877 -17.2877 -17.2818 -17.2818 -12.3243 -12.3243 -12.3229 -12.3229 -9.3743 -9.3743 -9.3677 -9.3677 -9.3366 -9.3366 0.0473 0.0473 8.9551 8.9551 10.4749 10.4749 11.0291 11.0291 12.3541 12.3541 12.3662 12.3662 12.6090 12.6090 14.1818 14.1818 k = 0.2174 0.1255 0.0887 ( 2178 PWs) bands (ev): -38.8219 -38.8219 -17.7915 -17.7915 -17.2888 -17.2888 -17.2823 -17.2823 -12.3236 -12.3236 -12.3221 -12.3221 -9.3736 -9.3736 -9.3664 -9.3664 -9.3359 -9.3359 0.0877 0.0877 8.8181 8.8181 10.3811 10.3811 10.9592 10.9592 12.3802 12.3802 12.3920 12.3920 12.6215 12.6215 14.2790 14.2790 k = 0.2283 0.1318 0.0932 ( 2178 PWs) bands (ev): -38.8219 -38.8219 -17.7921 -17.7921 -17.2898 -17.2898 -17.2828 -17.2828 -12.3230 -12.3230 -12.3214 -12.3214 -9.3729 -9.3729 -9.3652 -9.3652 -9.3352 -9.3352 0.1294 0.1294 8.6808 8.6808 10.2916 10.2916 10.8912 10.8912 12.4072 12.4072 12.4183 12.4183 12.6354 12.6354 14.3762 14.3762 k = 0.2391 0.1381 0.0976 ( 2178 PWs) bands (ev): -38.8218 -38.8218 -17.7928 -17.7928 -17.2909 -17.2909 -17.2833 -17.2833 -12.3224 -12.3224 -12.3206 -12.3206 -9.3723 -9.3723 -9.3639 -9.3639 -9.3346 -9.3346 0.1723 0.1723 8.5436 8.5436 10.2063 10.2063 10.8253 10.8253 12.4351 12.4351 12.4452 12.4452 12.6505 12.6505 14.4730 14.4730 k = 0.2500 0.1443 0.1021 ( 2178 PWs) bands (ev): -38.8217 -38.8217 -17.7935 -17.7935 -17.2920 -17.2920 -17.2839 -17.2839 -12.3218 -12.3218 -12.3198 -12.3198 -9.3717 -9.3717 -9.3627 -9.3627 -9.3339 -9.3339 0.2163 0.2163 8.4070 8.4070 10.1251 10.1251 10.7616 10.7616 12.4637 12.4637 12.4726 12.4726 12.6671 12.6671 14.5691 14.5691 k = 0.2609 0.1506 0.1065 ( 2184 PWs) bands (ev): -38.8216 -38.8216 -17.7942 -17.7942 -17.2931 -17.2931 -17.2844 -17.2844 -12.3212 -12.3212 -12.3191 -12.3191 -9.3711 -9.3711 -9.3615 -9.3615 -9.3332 -9.3332 0.2612 0.2612 8.2716 8.2716 10.0480 10.0480 10.7001 10.7001 12.4928 12.4928 12.5004 12.5004 12.6852 12.6852 14.6642 14.6642 k = 0.2717 0.1569 0.1109 ( 2184 PWs) bands (ev): -38.8216 -38.8216 -17.7948 -17.7948 -17.2941 -17.2941 -17.2849 -17.2849 -12.3206 -12.3206 -12.3184 -12.3184 -9.3705 -9.3705 -9.3602 -9.3602 -9.3326 -9.3326 0.3069 0.3069 8.1379 8.1379 9.9750 9.9750 10.6409 10.6409 12.5223 12.5223 12.5285 12.5285 12.7047 12.7047 14.7579 14.7579 k = 0.2826 0.1632 0.1154 ( 2178 PWs) bands (ev): -38.8215 -38.8215 -17.7955 -17.7955 -17.2951 -17.2951 -17.2855 -17.2855 -12.3200 -12.3200 -12.3176 -12.3176 -9.3698 -9.3698 -9.3590 -9.3590 -9.3319 -9.3319 0.3531 0.3531 8.0063 8.0063 9.9058 9.9058 10.5842 10.5842 12.5521 12.5521 12.5568 12.5568 12.7258 12.7258 14.8501 14.8501 k = 0.2935 0.1694 0.1198 ( 2178 PWs) bands (ev): -38.8214 -38.8214 -17.7961 -17.7961 -17.2962 -17.2962 -17.2860 -17.2860 -12.3194 -12.3194 -12.3168 -12.3168 -9.3692 -9.3692 -9.3577 -9.3577 -9.3312 -9.3312 0.3998 0.3998 7.8772 7.8772 9.8404 9.8404 10.5299 10.5299 12.5821 12.5821 12.5851 12.5851 12.7484 12.7484 14.9404 14.9404 k = 0.3043 0.1757 0.1242 ( 2184 PWs) bands (ev): -38.8214 -38.8214 -17.7968 -17.7968 -17.2972 -17.2972 -17.2865 -17.2865 -12.3189 -12.3189 -12.3161 -12.3161 -9.3687 -9.3687 -9.3566 -9.3566 -9.3306 -9.3306 0.4466 0.4466 7.7512 7.7512 9.7786 9.7786 10.4781 10.4781 12.6120 12.6120 12.6134 12.6134 12.7724 12.7724 15.0284 15.0284 k = 0.3152 0.1820 0.1287 ( 2184 PWs) bands (ev): -38.8213 -38.8213 -17.7974 -17.7974 -17.2982 -17.2982 -17.2870 -17.2870 -12.3183 -12.3183 -12.3154 -12.3154 -9.3681 -9.3681 -9.3554 -9.3554 -9.3299 -9.3299 0.4933 0.4933 7.6285 7.6285 9.7206 9.7206 10.4289 10.4289 12.6415 12.6415 12.6418 12.6418 12.7978 12.7978 15.1139 15.1139 k = 0.3261 0.1883 0.1331 ( 2181 PWs) bands (ev): -38.8212 -38.8212 -17.7980 -17.7980 -17.2992 -17.2992 -17.2875 -17.2875 -12.3177 -12.3177 -12.3147 -12.3147 -9.3675 -9.3675 -9.3542 -9.3542 -9.3293 -9.3293 0.5398 0.5398 7.5098 7.5098 9.6661 9.6661 10.3823 10.3823 12.6693 12.6693 12.6713 12.6713 12.8246 12.8246 15.1960 15.1960 k = 0.3370 0.1945 0.1376 ( 2181 PWs) bands (ev): -38.8212 -38.8212 -17.7986 -17.7986 -17.3001 -17.3001 -17.2879 -17.2879 -12.3172 -12.3172 -12.3141 -12.3141 -9.3670 -9.3670 -9.3531 -9.3531 -9.3287 -9.3287 0.5858 0.5858 7.3954 7.3954 9.6151 9.6151 10.3383 10.3383 12.6966 12.6966 12.7003 12.7003 12.8526 12.8526 15.2733 15.2733 k = 0.3478 0.2008 0.1420 ( 2184 PWs) bands (ev): -38.8211 -38.8211 -17.7992 -17.7992 -17.3010 -17.3010 -17.2884 -17.2884 -12.3167 -12.3167 -12.3135 -12.3135 -9.3665 -9.3665 -9.3521 -9.3521 -9.3282 -9.3282 0.6309 0.6309 7.2856 7.2856 9.5676 9.5676 10.2970 10.2970 12.7233 12.7233 12.7286 12.7286 12.8818 12.8818 15.3411 15.3411 k = 0.3587 0.2071 0.1464 ( 2190 PWs) bands (ev): -38.8210 -38.8210 -17.7997 -17.7997 -17.3019 -17.3019 -17.2888 -17.2888 -12.3163 -12.3163 -12.3129 -12.3129 -9.3661 -9.3661 -9.3511 -9.3511 -9.3277 -9.3277 0.6748 0.6748 7.1810 7.1810 9.5234 9.5234 10.2583 10.2583 12.7491 12.7491 12.7560 12.7560 12.9119 12.9119 15.3784 15.3784 k = 0.3696 0.2134 0.1509 ( 2190 PWs) bands (ev): -38.8210 -38.8210 -17.8003 -17.8003 -17.3027 -17.3027 -17.2892 -17.2892 -12.3158 -12.3158 -12.3123 -12.3123 -9.3656 -9.3656 -9.3502 -9.3502 -9.3272 -9.3272 0.7174 0.7174 7.0819 7.0819 9.4827 9.4827 10.2225 10.2225 12.7740 12.7740 12.7825 12.7825 12.9428 12.9428 15.3458 15.3458 k = 0.3804 0.2196 0.1553 ( 2190 PWs) bands (ev): -38.8209 -38.8209 -17.8007 -17.8007 -17.3034 -17.3034 -17.2896 -17.2896 -12.3153 -12.3153 -12.3118 -12.3118 -9.3652 -9.3652 -9.3493 -9.3493 -9.3267 -9.3267 0.7583 0.7583 6.9888 6.9888 9.4453 9.4453 10.1894 10.1894 12.7978 12.7978 12.8077 12.8077 12.9742 12.9742 15.2763 15.2763 k = 0.3913 0.2259 0.1597 ( 2195 PWs) bands (ev): -38.8209 -38.8209 -17.8012 -17.8012 -17.3042 -17.3042 -17.2899 -17.2899 -12.3149 -12.3149 -12.3114 -12.3114 -9.3648 -9.3648 -9.3485 -9.3485 -9.3263 -9.3263 0.7971 0.7971 6.9020 6.9020 9.4112 9.4112 10.1591 10.1591 12.8202 12.8202 12.8315 12.8315 13.0059 13.0059 15.2008 15.2008 k = 0.4022 0.2322 0.1642 ( 2195 PWs) bands (ev): -38.8208 -38.8208 -17.8016 -17.8016 -17.3048 -17.3048 -17.2902 -17.2902 -12.3146 -12.3146 -12.3110 -12.3110 -9.3644 -9.3644 -9.3477 -9.3477 -9.3259 -9.3259 0.8335 0.8335 6.8220 6.8220 9.3804 9.3804 10.1316 10.1316 12.8411 12.8411 12.8537 12.8537 13.0374 13.0374 15.1264 15.1264 k = 0.4130 0.2385 0.1686 ( 2195 PWs) bands (ev): -38.8208 -38.8208 -17.8020 -17.8020 -17.3054 -17.3054 -17.2905 -17.2905 -12.3142 -12.3142 -12.3105 -12.3105 -9.3641 -9.3641 -9.3470 -9.3470 -9.3255 -9.3255 0.8672 0.8672 6.7492 6.7492 9.3529 9.3529 10.1070 10.1070 12.8603 12.8603 12.8741 12.8741 13.0683 13.0683 15.0558 15.0558 k = 0.4239 0.2447 0.1731 ( 2195 PWs) bands (ev): -38.8208 -38.8208 -17.8023 -17.8023 -17.3059 -17.3059 -17.2908 -17.2908 -12.3139 -12.3139 -12.3102 -12.3102 -9.3638 -9.3638 -9.3464 -9.3464 -9.3252 -9.3252 0.8979 0.8979 6.6838 6.6838 9.3286 9.3286 10.0852 10.0852 12.8776 12.8776 12.8926 12.8926 13.0982 13.0982 14.9902 14.9902 k = 0.4348 0.2510 0.1775 ( 2195 PWs) bands (ev): -38.8207 -38.8207 -17.8026 -17.8026 -17.3064 -17.3064 -17.2910 -17.2910 -12.3137 -12.3137 -12.3098 -12.3098 -9.3635 -9.3635 -9.3458 -9.3458 -9.3249 -9.3249 0.9252 0.9252 6.6264 6.6264 9.3077 9.3077 10.0663 10.0663 12.8930 12.8930 12.9090 12.9090 13.1263 13.1263 14.9305 14.9305 k = 0.4457 0.2573 0.1819 ( 2189 PWs) bands (ev): -38.8207 -38.8207 -17.8028 -17.8028 -17.3067 -17.3067 -17.2912 -17.2912 -12.3134 -12.3134 -12.3095 -12.3095 -9.3633 -9.3633 -9.3453 -9.3453 -9.3246 -9.3246 0.9489 0.9489 6.5771 6.5771 9.2899 9.2899 10.0503 10.0503 12.9062 12.9062 12.9232 12.9232 13.1519 13.1519 14.8779 14.8779 k = 0.4565 0.2636 0.1864 ( 2183 PWs) bands (ev): -38.8207 -38.8207 -17.8030 -17.8030 -17.3070 -17.3070 -17.2913 -17.2913 -12.3132 -12.3132 -12.3092 -12.3092 -9.3630 -9.3630 -9.3448 -9.3448 -9.3244 -9.3244 0.9687 0.9687 6.5364 6.5364 9.2755 9.2755 10.0373 10.0373 12.9172 12.9172 12.9349 12.9349 13.1744 13.1744 14.8332 14.8332 k = 0.4674 0.2698 0.1908 ( 2177 PWs) bands (ev): -38.8207 -38.8207 -17.8031 -17.8031 -17.3072 -17.3072 -17.2914 -17.2914 -12.3130 -12.3130 -12.3090 -12.3090 -9.3629 -9.3629 -9.3445 -9.3445 -9.3242 -9.3242 0.9844 0.9844 6.5045 6.5045 9.2642 9.2642 10.0271 10.0271 12.9259 12.9259 12.9442 12.9442 13.1929 13.1929 14.7973 14.7973 k = 0.4783 0.2761 0.1952 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3075 -17.3075 -17.2916 -17.2916 -12.3130 -12.3130 -12.3089 -12.3089 -9.3628 -9.3628 -9.3444 -9.3444 -9.3241 -9.3241 0.9957 0.9957 6.4815 6.4815 9.2561 9.2561 10.0197 10.0197 12.9321 12.9321 12.9509 12.9509 13.2067 13.2067 14.7710 14.7710 k = 0.4891 0.2824 0.1997 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3628 -9.3628 -9.3443 -9.3443 -9.3240 -9.3240 1.0026 1.0026 6.4676 6.4676 9.2513 9.2513 10.0153 10.0153 12.9359 12.9359 12.9549 12.9549 13.2153 13.2153 14.7549 14.7549 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3442 -9.3442 -9.3240 -9.3240 1.0048 1.0048 6.4630 6.4630 9.2497 9.2497 10.0138 10.0138 12.9371 12.9371 12.9563 12.9563 13.2182 13.2182 14.7495 14.7495 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3442 -9.3442 -9.3240 -9.3240 1.0048 1.0048 6.4630 6.4630 9.2497 9.2497 10.0138 10.0138 12.9371 12.9371 12.9563 12.9563 13.2182 13.2182 14.7495 14.7495 k = 0.5038 0.2777 0.2103 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3240 -9.3240 1.0051 1.0051 6.4646 6.4646 9.2487 9.2487 10.0128 10.0128 12.9365 12.9365 12.9558 12.9558 13.2175 13.2175 14.7502 14.7502 k = 0.5076 0.2668 0.2165 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3075 -17.3075 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3239 -9.3239 1.0058 1.0058 6.4692 6.4692 9.2457 9.2457 10.0097 10.0097 12.9347 12.9347 12.9547 12.9547 13.2156 13.2156 14.7521 14.7521 k = 0.5114 0.2559 0.2227 ( 2174 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3075 -17.3075 -17.2917 -17.2917 -12.3128 -12.3128 -12.3088 -12.3088 -9.3627 -9.3627 -9.3444 -9.3444 -9.3238 -9.3238 1.0071 1.0071 6.4769 6.4769 9.2408 9.2408 10.0046 10.0046 12.9311 12.9311 12.9533 12.9533 13.2125 13.2125 14.7546 14.7546 k = 0.5152 0.2449 0.2289 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3074 -17.3074 -17.2917 -17.2917 -12.3130 -12.3130 -12.3090 -12.3090 -9.3628 -9.3628 -9.3446 -9.3446 -9.3238 -9.3238 1.0088 1.0088 6.4876 6.4876 9.2336 9.2336 9.9977 9.9977 12.9253 12.9253 12.9523 12.9523 13.2083 13.2083 14.7568 14.7568 k = 0.5189 0.2340 0.2351 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3073 -17.3073 -17.2918 -17.2918 -12.3131 -12.3131 -12.3091 -12.3091 -9.3628 -9.3628 -9.3449 -9.3449 -9.3238 -9.3238 1.0110 1.0110 6.5014 6.5014 9.2242 9.2242 9.9893 9.9893 12.9174 12.9174 12.9518 12.9518 13.2031 13.2031 14.7574 14.7574 k = 0.5227 0.2231 0.2412 ( 2190 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3072 -17.3072 -17.2919 -17.2919 -12.3132 -12.3132 -12.3093 -12.3093 -9.3629 -9.3629 -9.3452 -9.3452 -9.3238 -9.3238 1.0137 1.0137 6.5182 6.5182 9.2124 9.2124 9.9796 9.9796 12.9076 12.9076 12.9518 12.9518 13.1971 13.1971 14.7549 14.7549 k = 0.5265 0.2121 0.2474 ( 2185 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3071 -17.3071 -17.2919 -17.2919 -12.3132 -12.3132 -12.3094 -12.3094 -9.3629 -9.3629 -9.3454 -9.3454 -9.3237 -9.3237 1.0169 1.0169 6.5379 6.5379 9.1981 9.1981 9.9690 9.9690 12.8960 12.8960 12.9523 12.9523 13.1904 13.1904 14.7477 14.7477 k = 0.5303 0.2012 0.2536 ( 2185 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3069 -17.3069 -17.2920 -17.2920 -12.3133 -12.3133 -12.3095 -12.3095 -9.3630 -9.3630 -9.3458 -9.3458 -9.3236 -9.3236 1.0205 1.0205 6.5606 6.5606 9.1811 9.1811 9.9577 9.9577 12.8828 12.8828 12.9531 12.9531 13.1835 13.1835 14.7344 14.7344 k = 0.5341 0.1903 0.2598 ( 2187 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3067 -17.3067 -17.2921 -17.2921 -12.3134 -12.3134 -12.3097 -12.3097 -9.3630 -9.3630 -9.3462 -9.3462 -9.3235 -9.3235 1.0245 1.0245 6.5860 6.5860 9.1611 9.1611 9.9463 9.9463 12.8682 12.8682 12.9542 12.9542 13.1765 13.1765 14.7137 14.7137 k = 0.5379 0.1793 0.2660 ( 2187 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3065 -17.3065 -17.2922 -17.2922 -12.3136 -12.3136 -12.3099 -12.3099 -9.3631 -9.3631 -9.3466 -9.3466 -9.3234 -9.3234 1.0288 1.0288 6.6143 6.6143 9.1381 9.1381 9.9350 9.9350 12.8521 12.8521 12.9557 12.9557 13.1698 13.1698 14.6850 14.6850 k = 0.5417 0.1684 0.2722 ( 2184 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3063 -17.3063 -17.2923 -17.2923 -12.3137 -12.3137 -12.3102 -12.3102 -9.3632 -9.3632 -9.3471 -9.3471 -9.3232 -9.3232 1.0336 1.0336 6.6452 6.6452 9.1121 9.1121 9.9243 9.9243 12.8344 12.8344 12.9575 12.9575 13.1638 13.1638 14.6484 14.6484 k = 0.5455 0.1575 0.2784 ( 2188 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3061 -17.3061 -17.2925 -17.2925 -12.3138 -12.3138 -12.3104 -12.3104 -9.3633 -9.3633 -9.3476 -9.3476 -9.3231 -9.3231 1.0387 1.0387 6.6788 6.6788 9.0830 9.0830 9.9144 9.9144 12.8149 12.8149 12.9597 12.9597 13.1588 13.1588 14.6045 14.6045 k = 0.5492 0.1465 0.2845 ( 2186 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3058 -17.3058 -17.2926 -17.2926 -12.3140 -12.3140 -12.3106 -12.3106 -9.3634 -9.3634 -9.3481 -9.3481 -9.3229 -9.3229 1.0441 1.0441 6.7148 6.7148 9.0508 9.0508 9.9056 9.9056 12.7935 12.7935 12.9622 12.9622 13.1552 13.1552 14.5542 14.5542 k = 0.5530 0.1356 0.2907 ( 2188 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3056 -17.3056 -17.2928 -17.2928 -12.3142 -12.3142 -12.3109 -12.3109 -9.3635 -9.3635 -9.3487 -9.3487 -9.3228 -9.3228 1.0497 1.0497 6.7532 6.7532 9.0158 9.0158 9.8980 9.8980 12.7700 12.7700 12.9652 12.9652 13.1533 13.1533 14.4988 14.4988 k = 0.5568 0.1247 0.2969 ( 2196 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3053 -17.3053 -17.2930 -17.2930 -12.3144 -12.3144 -12.3112 -12.3112 -9.3637 -9.3637 -9.3494 -9.3494 -9.3227 -9.3227 1.0556 1.0556 6.7939 6.7939 8.9780 8.9780 9.8918 9.8918 12.7442 12.7442 12.9685 12.9685 13.1534 13.1534 14.4398 14.4398 k = 0.5606 0.1137 0.3031 ( 2199 PWs) bands (ev): -38.8205 -38.8205 -17.8029 -17.8029 -17.3050 -17.3050 -17.2931 -17.2931 -12.3146 -12.3146 -12.3115 -12.3115 -9.3639 -9.3639 -9.3500 -9.3500 -9.3225 -9.3225 1.0617 1.0617 6.8366 6.8366 8.9380 8.9380 9.8871 9.8871 12.7162 12.7162 12.9724 12.9724 13.1558 13.1558 14.3783 14.3783 k = 0.5644 0.1028 0.3093 ( 2203 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3048 -17.3048 -17.2933 -17.2933 -12.3148 -12.3148 -12.3118 -12.3118 -9.3640 -9.3640 -9.3506 -9.3506 -9.3223 -9.3223 1.0678 1.0678 6.8811 6.8811 8.8959 8.8959 9.8840 9.8840 12.6857 12.6857 12.9767 12.9767 13.1605 13.1605 14.3154 14.3154 k = 0.5682 0.0919 0.3155 ( 2204 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3045 -17.3045 -17.2935 -17.2935 -12.3150 -12.3150 -12.3121 -12.3121 -9.3642 -9.3642 -9.3513 -9.3513 -9.3220 -9.3220 1.0741 1.0741 6.9274 6.9274 8.8522 8.8522 9.8823 9.8823 12.6531 12.6531 12.9816 12.9816 13.1677 13.1677 14.2522 14.2522 k = 0.5720 0.0809 0.3217 ( 2202 PWs) bands (ev): -38.8204 -38.8204 -17.8028 -17.8028 -17.3042 -17.3042 -17.2936 -17.2936 -12.3152 -12.3152 -12.3124 -12.3124 -9.3644 -9.3644 -9.3519 -9.3519 -9.3218 -9.3218 1.0804 1.0804 6.9751 6.9751 8.8076 8.8076 9.8822 9.8822 12.6183 12.6183 12.9870 12.9870 13.1772 13.1772 14.1893 14.1893 k = 0.5758 0.0700 0.3278 ( 2201 PWs) bands (ev): -38.8204 -38.8204 -17.8027 -17.8027 -17.3039 -17.3039 -17.2938 -17.2938 -12.3153 -12.3153 -12.3127 -12.3127 -9.3645 -9.3645 -9.3526 -9.3526 -9.3216 -9.3216 1.0866 1.0866 7.0239 7.0239 8.7624 8.7624 9.8835 9.8835 12.5816 12.5816 12.9929 12.9929 13.1891 13.1891 14.1274 14.1274 k = 0.5795 0.0590 0.3340 ( 2200 PWs) bands (ev): -38.8204 -38.8204 -17.8027 -17.8027 -17.3035 -17.3035 -17.2939 -17.2939 -12.3155 -12.3155 -12.3130 -12.3130 -9.3647 -9.3647 -9.3532 -9.3532 -9.3213 -9.3213 1.0927 1.0927 7.0734 7.0734 8.7173 8.7173 9.8862 9.8862 12.5432 12.5432 12.9994 12.9994 13.2032 13.2032 14.0669 14.0669 k = 0.5833 0.0481 0.3402 ( 2196 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3032 -17.3032 -17.2941 -17.2941 -12.3156 -12.3156 -12.3133 -12.3133 -9.3648 -9.3648 -9.3539 -9.3539 -9.3210 -9.3210 1.0987 1.0987 7.1234 7.1234 8.6730 8.6730 9.8902 9.8902 12.5034 12.5034 13.0065 13.0065 13.2194 13.2194 14.0084 14.0084 k = 0.5871 0.0372 0.3464 ( 2202 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3030 -17.3030 -17.2942 -17.2942 -12.3158 -12.3158 -12.3136 -12.3136 -9.3650 -9.3650 -9.3546 -9.3546 -9.3208 -9.3208 1.1044 1.1044 7.1731 7.1731 8.6301 8.6301 9.8954 9.8954 12.4625 12.4625 13.0141 13.0141 13.2375 13.2375 13.9520 13.9520 k = 0.5909 0.0262 0.3526 ( 2201 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3027 -17.3027 -17.2943 -17.2943 -12.3160 -12.3160 -12.3140 -12.3140 -9.3652 -9.3652 -9.3552 -9.3552 -9.3205 -9.3205 1.1098 1.1098 7.2222 7.2222 8.5897 8.5897 9.9018 9.9018 12.4209 12.4209 13.0223 13.0223 13.2574 13.2574 13.8979 13.8979 k = 0.5947 0.0153 0.3588 ( 2199 PWs) bands (ev): -38.8203 -38.8203 -17.8024 -17.8024 -17.3024 -17.3024 -17.2944 -17.2944 -12.3161 -12.3161 -12.3143 -12.3143 -9.3653 -9.3653 -9.3559 -9.3559 -9.3203 -9.3203 1.1148 1.1148 7.2697 7.2697 8.5525 8.5525 9.9094 9.9094 12.3789 12.3789 13.0311 13.0311 13.2787 13.2787 13.8465 13.8465 k = 0.5985 0.0044 0.3649 ( 2193 PWs) bands (ev): -38.8203 -38.8203 -17.8023 -17.8023 -17.3021 -17.3021 -17.2945 -17.2945 -12.3162 -12.3162 -12.3145 -12.3145 -9.3654 -9.3654 -9.3565 -9.3565 -9.3200 -9.3200 1.1193 1.1193 7.3151 7.3151 8.5196 8.5196 9.9181 9.9181 12.3368 12.3368 13.0405 13.0405 13.3013 13.3013 13.7979 13.7979 k = 0.6023-0.0066 0.3711 ( 2192 PWs) bands (ev): -38.8203 -38.8203 -17.8023 -17.8023 -17.3019 -17.3019 -17.2946 -17.2946 -12.3164 -12.3164 -12.3148 -12.3148 -9.3655 -9.3655 -9.3571 -9.3571 -9.3197 -9.3197 1.1233 1.1233 7.3571 7.3571 8.4921 8.4921 9.9278 9.9278 12.2948 12.2948 13.0503 13.0503 13.3247 13.3247 13.7524 13.7524 k = 0.6061-0.0175 0.3773 ( 2197 PWs) bands (ev): -38.8203 -38.8203 -17.8022 -17.8022 -17.3017 -17.3017 -17.2946 -17.2946 -12.3165 -12.3165 -12.3151 -12.3151 -9.3657 -9.3657 -9.3578 -9.3578 -9.3195 -9.3195 1.1265 1.1265 7.3950 7.3950 8.4712 8.4712 9.9386 9.9386 12.2533 12.2533 13.0606 13.0606 13.3484 13.3484 13.7104 13.7104 k = 0.6098-0.0284 0.3835 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.3015 -17.3015 -17.2946 -17.2946 -12.3167 -12.3167 -12.3153 -12.3153 -9.3658 -9.3658 -9.3584 -9.3584 -9.3192 -9.3192 1.1290 1.1290 7.4275 7.4275 8.4582 8.4582 9.9504 9.9504 12.2125 12.2125 13.0712 13.0712 13.3716 13.3716 13.6727 13.6727 k = 0.6136-0.0394 0.3897 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.3013 -17.3013 -17.2946 -17.2946 -12.3169 -12.3169 -12.3155 -12.3155 -9.3660 -9.3660 -9.3590 -9.3590 -9.3190 -9.3190 1.1307 1.1307 7.4540 7.4540 8.4539 8.4539 9.9633 9.9633 12.1726 12.1726 13.0823 13.0823 13.3929 13.3929 13.6406 13.6406 k = 0.6174-0.0503 0.3959 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3012 -17.3012 -17.2945 -17.2945 -12.3171 -12.3171 -12.3157 -12.3157 -9.3661 -9.3661 -9.3596 -9.3596 -9.3188 -9.3188 1.1314 1.1314 7.4737 7.4737 8.4591 8.4591 9.9772 9.9772 12.1338 12.1338 13.0935 13.0935 13.4100 13.4100 13.6164 13.6164 k = 0.6212-0.0612 0.4021 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3012 -17.3012 -17.2944 -17.2944 -12.3174 -12.3174 -12.3159 -12.3159 -9.3663 -9.3663 -9.3602 -9.3602 -9.3186 -9.3186 1.1311 1.1311 7.4867 7.4867 8.4740 8.4740 9.9920 9.9920 12.0963 12.0963 13.1048 13.1048 13.4193 13.4193 13.6034 13.6034 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.6184-0.0684 0.4190 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1299 1.1299 7.4938 7.4938 8.4994 8.4994 10.0022 10.0022 12.0649 12.0649 13.1159 13.1159 13.4176 13.4176 13.6032 13.6032 k = 0.6118-0.0646 0.4297 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3159 -12.3159 -9.3665 -9.3665 -9.3605 -9.3605 -9.3184 -9.3184 1.1305 1.1305 7.4959 7.4959 8.5025 8.5025 9.9852 9.9852 12.0791 12.0791 13.1151 13.1151 13.4154 13.4154 13.5999 13.5999 k = 0.6053-0.0608 0.4405 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3010 -17.3010 -17.2944 -17.2944 -12.3177 -12.3177 -12.3158 -12.3158 -9.3666 -9.3666 -9.3604 -9.3604 -9.3185 -9.3185 1.1315 1.1315 7.4993 7.4993 8.5077 8.5077 9.9576 9.9576 12.1022 12.1022 13.1138 13.1138 13.4118 13.4118 13.5942 13.5942 k = 0.5987-0.0570 0.4512 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3009 -17.3009 -17.2944 -17.2944 -12.3178 -12.3178 -12.3157 -12.3157 -9.3668 -9.3668 -9.3601 -9.3601 -9.3184 -9.3184 1.1329 1.1329 7.5040 7.5040 8.5148 8.5148 9.9205 9.9205 12.1332 12.1332 13.1120 13.1120 13.4069 13.4069 13.5856 13.5856 k = 0.5921-0.0532 0.4620 ( 2192 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3009 -17.3009 -17.2946 -17.2946 -12.3178 -12.3178 -12.3156 -12.3156 -9.3669 -9.3669 -9.3599 -9.3599 -9.3185 -9.3185 1.1346 1.1346 7.5100 7.5100 8.5239 8.5239 9.8749 9.8749 12.1713 12.1713 13.1094 13.1094 13.4008 13.4008 13.5738 13.5738 k = 0.5855-0.0494 0.4727 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3008 -17.3008 -17.2947 -17.2947 -12.3179 -12.3179 -12.3155 -12.3155 -9.3672 -9.3672 -9.3596 -9.3596 -9.3185 -9.3185 1.1367 1.1367 7.5171 7.5171 8.5349 8.5349 9.8223 9.8223 12.2152 12.2152 13.1061 13.1061 13.3935 13.3935 13.5580 13.5580 k = 0.5789-0.0456 0.4835 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3007 -17.3007 -17.2949 -17.2949 -12.3180 -12.3180 -12.3154 -12.3154 -9.3674 -9.3674 -9.3593 -9.3593 -9.3186 -9.3186 1.1390 1.1390 7.5253 7.5253 8.5476 8.5476 9.7642 9.7642 12.2639 12.2639 13.1019 13.1019 13.3853 13.3853 13.5377 13.5377 k = 0.5724-0.0418 0.4942 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3005 -17.3005 -17.2951 -17.2951 -12.3181 -12.3181 -12.3153 -12.3153 -9.3676 -9.3676 -9.3589 -9.3589 -9.3186 -9.3186 1.1416 1.1416 7.5345 7.5345 8.5620 8.5620 9.7019 9.7019 12.3162 12.3162 13.0967 13.0967 13.3764 13.3764 13.5130 13.5130 k = 0.5658-0.0380 0.5049 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3004 -17.3004 -17.2953 -17.2953 -12.3181 -12.3181 -12.3152 -12.3152 -9.3677 -9.3677 -9.3586 -9.3586 -9.3187 -9.3187 1.1443 1.1443 7.5445 7.5445 8.5778 8.5778 9.6370 9.6370 12.3712 12.3712 13.0904 13.0904 13.3669 13.3669 13.4841 13.4841 k = 0.5592-0.0342 0.5157 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3002 -17.3002 -17.2955 -17.2955 -12.3182 -12.3182 -12.3151 -12.3151 -9.3679 -9.3679 -9.3583 -9.3583 -9.3188 -9.3188 1.1472 1.1472 7.5550 7.5550 8.5949 8.5949 9.5707 9.5707 12.4279 12.4279 13.0827 13.0827 13.3571 13.3571 13.4524 13.4524 k = 0.5526-0.0304 0.5264 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3001 -17.3001 -17.2957 -17.2957 -12.3182 -12.3182 -12.3150 -12.3150 -9.3680 -9.3680 -9.3580 -9.3580 -9.3188 -9.3188 1.1501 1.1501 7.5660 7.5660 8.6128 8.6128 9.5047 9.5047 12.4854 12.4854 13.0736 13.0736 13.3472 13.3472 13.4193 13.4193 k = 0.5461-0.0266 0.5372 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2999 -17.2999 -17.2960 -17.2960 -12.3182 -12.3182 -12.3150 -12.3150 -9.3681 -9.3681 -9.3578 -9.3578 -9.3188 -9.3188 1.1530 1.1530 7.5772 7.5772 8.6313 8.6313 9.4402 9.4402 12.5428 12.5428 13.0629 13.0629 13.3371 13.3371 13.3867 13.3867 k = 0.5395-0.0228 0.5479 ( 2203 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2997 -17.2997 -17.2963 -17.2963 -12.3183 -12.3183 -12.3150 -12.3150 -9.3683 -9.3683 -9.3577 -9.3577 -9.3189 -9.3189 1.1558 1.1558 7.5881 7.5881 8.6496 8.6496 9.3788 9.3788 12.5990 12.5990 13.0507 13.0507 13.3258 13.3258 13.3571 13.3571 k = 0.5329-0.0190 0.5587 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2995 -17.2995 -17.2966 -17.2966 -12.3183 -12.3183 -12.3149 -12.3149 -9.3684 -9.3684 -9.3574 -9.3574 -9.3189 -9.3189 1.1585 1.1585 7.5986 7.5986 8.6673 8.6673 9.3224 9.3224 12.6530 12.6530 13.0373 13.0373 13.3093 13.3093 13.3359 13.3359 k = 0.5263-0.0152 0.5694 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.2992 -17.2992 -17.2968 -17.2968 -12.3183 -12.3183 -12.3149 -12.3149 -9.3684 -9.3684 -9.3572 -9.3572 -9.3190 -9.3190 1.1608 1.1608 7.6082 7.6082 8.6832 8.6832 9.2728 9.2728 12.7034 12.7034 13.0229 13.0229 13.2871 13.2871 13.3249 13.3249 k = 0.5197-0.0114 0.5801 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2990 -17.2990 -17.2971 -17.2971 -12.3183 -12.3183 -12.3149 -12.3149 -9.3685 -9.3685 -9.3571 -9.3571 -9.3190 -9.3190 1.1629 1.1629 7.6164 7.6164 8.6964 8.6964 9.2318 9.2318 12.7481 12.7481 13.0085 13.0085 13.2657 13.2657 13.3185 13.3185 k = 0.5132-0.0076 0.5909 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2988 -17.2988 -17.2974 -17.2974 -12.3183 -12.3183 -12.3148 -12.3148 -9.3685 -9.3685 -9.3570 -9.3570 -9.3190 -9.3190 1.1644 1.1644 7.6228 7.6228 8.7060 8.7060 9.2014 9.2014 12.7843 12.7843 12.9957 12.9957 13.2487 13.2487 13.3146 13.3146 k = 0.5066-0.0038 0.6016 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2985 -17.2985 -17.2977 -17.2977 -12.3183 -12.3183 -12.3148 -12.3148 -9.3686 -9.3686 -9.3569 -9.3569 -9.3190 -9.3190 1.1654 1.1654 7.6270 7.6270 8.7113 8.7113 9.1830 9.1830 12.8082 12.8082 12.9867 12.9867 13.2379 13.2379 13.3123 13.3123 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2984 -17.2984 -17.2978 -17.2978 -12.3184 -12.3184 -12.3149 -12.3149 -9.3686 -9.3686 -9.3569 -9.3569 -9.3191 -9.3191 1.1658 1.1658 7.6285 7.6285 8.7129 8.7129 9.1769 9.1769 12.8163 12.8163 12.9836 12.9836 13.2342 13.2342 13.3116 13.3116 k = 0.5000-0.0000 0.6124 ( 2208 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2984 -17.2984 -17.2978 -17.2978 -12.3184 -12.3184 -12.3149 -12.3149 -9.3686 -9.3686 -9.3569 -9.3569 -9.3191 -9.3191 1.1658 1.1658 7.6285 7.6285 8.7129 8.7129 9.1769 9.1769 12.8163 12.8163 12.9836 12.9836 13.2342 13.2342 13.3116 13.3116 k = 0.5000 0.0076 0.6016 ( 2206 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2985 -17.2985 -17.2977 -17.2977 -12.3183 -12.3183 -12.3149 -12.3149 -9.3686 -9.3686 -9.3569 -9.3569 -9.3191 -9.3191 1.1655 1.1655 7.6266 7.6266 8.7083 8.7083 9.1841 9.1841 12.8145 12.8145 12.9788 12.9788 13.2416 13.2416 13.3132 13.3132 k = 0.5000 0.0152 0.5909 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2987 -17.2987 -17.2975 -17.2975 -12.3182 -12.3182 -12.3148 -12.3148 -9.3685 -9.3685 -9.3568 -9.3568 -9.3191 -9.3191 1.1646 1.1646 7.6207 7.6207 8.6957 8.6957 9.2045 9.2045 12.8090 12.8090 12.9665 12.9665 13.2592 13.2592 13.3204 13.3204 k = 0.5000 0.0228 0.5801 ( 2194 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2990 -17.2990 -17.2972 -17.2972 -12.3181 -12.3181 -12.3147 -12.3147 -9.3684 -9.3684 -9.3567 -9.3567 -9.3191 -9.3191 1.1631 1.1631 7.6108 7.6108 8.6780 8.6780 9.2353 9.2353 12.8001 12.8001 12.9506 12.9506 13.2745 13.2745 13.3417 13.3417 k = 0.5000 0.0304 0.5694 ( 2196 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2993 -17.2993 -17.2970 -17.2970 -12.3181 -12.3181 -12.3147 -12.3147 -9.3682 -9.3682 -9.3566 -9.3566 -9.3192 -9.3192 1.1611 1.1611 7.5966 7.5966 8.6585 8.6585 9.2733 9.2733 12.7887 12.7887 12.9342 12.9342 13.2802 13.2802 13.3805 13.3805 k = 0.5000 0.0380 0.5587 ( 2198 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.2996 -17.2996 -17.2967 -17.2967 -12.3180 -12.3180 -12.3146 -12.3146 -9.3681 -9.3681 -9.3565 -9.3565 -9.3193 -9.3193 1.1584 1.1584 7.5779 7.5779 8.6398 8.6398 9.3160 9.3160 12.7756 12.7756 12.9189 12.9189 13.2802 13.2802 13.4308 13.4308 k = 0.5000 0.0456 0.5479 ( 2202 PWs) bands (ev): -38.8202 -38.8202 -17.8023 -17.8023 -17.2999 -17.2999 -17.2965 -17.2965 -12.3179 -12.3179 -12.3145 -12.3145 -9.3680 -9.3680 -9.3564 -9.3564 -9.3194 -9.3194 1.1552 1.1552 7.5546 7.5546 8.6241 8.6241 9.3611 9.3611 12.7620 12.7620 12.9052 12.9052 13.2776 13.2776 13.4878 13.4878 k = 0.5000 0.0532 0.5372 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.8023 -17.8023 -17.3002 -17.3002 -17.2963 -17.2963 -12.3178 -12.3178 -12.3144 -12.3144 -9.3677 -9.3677 -9.3562 -9.3562 -9.3195 -9.3195 1.1516 1.1516 7.5266 7.5266 8.6128 8.6128 9.4072 9.4072 12.7492 12.7492 12.8929 12.8929 13.2735 13.2735 13.5497 13.5497 k = 0.5000 0.0608 0.5264 ( 2202 PWs) bands (ev): -38.8202 -38.8202 -17.8023 -17.8023 -17.3005 -17.3005 -17.2961 -17.2961 -12.3176 -12.3176 -12.3143 -12.3143 -9.3675 -9.3675 -9.3560 -9.3560 -9.3197 -9.3197 1.1474 1.1474 7.4941 7.4941 8.6068 8.6068 9.4529 9.4529 12.7380 12.7380 12.8819 12.8819 13.2683 13.2683 13.6151 13.6151 k = 0.5000 0.0684 0.5157 ( 2202 PWs) bands (ev): -38.8202 -38.8202 -17.8024 -17.8024 -17.3008 -17.3008 -17.2958 -17.2958 -12.3175 -12.3175 -12.3142 -12.3142 -9.3673 -9.3673 -9.3557 -9.3557 -9.3198 -9.3198 1.1428 1.1428 7.4574 7.4574 8.6064 8.6064 9.4976 9.4976 12.7292 12.7292 12.8720 12.8720 13.2623 13.2623 13.6831 13.6831 k = 0.5000 0.0760 0.5049 ( 2206 PWs) bands (ev): -38.8202 -38.8202 -17.8024 -17.8024 -17.3012 -17.3012 -17.2956 -17.2956 -12.3173 -12.3173 -12.3141 -12.3141 -9.3670 -9.3670 -9.3555 -9.3555 -9.3200 -9.3200 1.1378 1.1378 7.4169 7.4169 8.6117 8.6117 9.5404 9.5404 12.7233 12.7233 12.8631 12.8631 13.2556 13.2556 13.7525 13.7525 k = 0.5000 0.0836 0.4942 ( 2204 PWs) bands (ev): -38.8203 -38.8203 -17.8024 -17.8024 -17.3015 -17.3015 -17.2954 -17.2954 -12.3171 -12.3171 -12.3139 -12.3139 -9.3667 -9.3667 -9.3551 -9.3551 -9.3202 -9.3202 1.1325 1.1325 7.3732 7.3732 8.6225 8.6225 9.5810 9.5810 12.7204 12.7204 12.8552 12.8552 13.2484 13.2484 13.8215 13.8215 k = 0.5000 0.0912 0.4835 ( 2204 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3018 -17.3018 -17.2952 -17.2952 -12.3169 -12.3169 -12.3138 -12.3138 -9.3664 -9.3664 -9.3548 -9.3548 -9.3204 -9.3204 1.1268 1.1268 7.3270 7.3270 8.6384 8.6384 9.6189 9.6189 12.7207 12.7207 12.8482 12.8482 13.2407 13.2407 13.8872 13.8872 k = 0.5000 0.0988 0.4727 ( 2208 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3021 -17.3021 -17.2950 -17.2950 -12.3167 -12.3167 -12.3136 -12.3136 -9.3662 -9.3662 -9.3544 -9.3544 -9.3207 -9.3207 1.1208 1.1208 7.2787 7.2787 8.6589 8.6589 9.6540 9.6540 12.7242 12.7242 12.8424 12.8424 13.2327 13.2327 13.9478 13.9478 k = 0.5000 0.1064 0.4620 ( 2204 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3025 -17.3025 -17.2947 -17.2947 -12.3165 -12.3165 -12.3134 -12.3134 -9.3659 -9.3659 -9.3540 -9.3540 -9.3208 -9.3208 1.1146 1.1146 7.2290 7.2290 8.6834 8.6834 9.6861 9.6861 12.7305 12.7305 12.8377 12.8377 13.2245 13.2245 14.0040 14.0040 k = 0.5000 0.1140 0.4512 ( 2206 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3028 -17.3028 -17.2945 -17.2945 -12.3163 -12.3163 -12.3132 -12.3132 -9.3656 -9.3656 -9.3535 -9.3535 -9.3211 -9.3211 1.1082 1.1082 7.1786 7.1786 8.7114 8.7114 9.7153 9.7153 12.7393 12.7393 12.8343 12.8343 13.2161 13.2161 14.0579 14.0579 k = 0.5000 0.1215 0.4405 ( 2204 PWs) bands (ev): -38.8203 -38.8203 -17.8027 -17.8027 -17.3031 -17.3031 -17.2943 -17.2943 -12.3160 -12.3160 -12.3129 -12.3129 -9.3653 -9.3653 -9.3531 -9.3531 -9.3213 -9.3213 1.1017 1.1017 7.1278 7.1278 8.7422 8.7422 9.7417 9.7417 12.7501 12.7501 12.8325 12.8325 13.2079 13.2079 14.1111 14.1111 k = 0.5000 0.1291 0.4297 ( 2210 PWs) bands (ev): -38.8204 -38.8204 -17.8027 -17.8027 -17.3035 -17.3035 -17.2941 -17.2941 -12.3158 -12.3158 -12.3128 -12.3128 -9.3651 -9.3651 -9.3526 -9.3526 -9.3215 -9.3215 1.0951 1.0951 7.0772 7.0772 8.7753 8.7753 9.7655 9.7655 12.7623 12.7623 12.8325 12.8325 13.1998 13.1998 14.1645 14.1645 k = 0.5000 0.1367 0.4190 ( 2210 PWs) bands (ev): -38.8204 -38.8204 -17.8028 -17.8028 -17.3038 -17.3038 -17.2939 -17.2939 -12.3156 -12.3156 -12.3125 -12.3125 -9.3649 -9.3649 -9.3521 -9.3521 -9.3218 -9.3218 1.0884 1.0884 7.0271 7.0271 8.8101 8.8101 9.7867 9.7867 12.7749 12.7749 12.8349 12.8349 13.1920 13.1920 14.2182 14.2182 k = 0.5000 0.1443 0.4082 ( 2204 PWs) bands (ev): -38.8204 -38.8204 -17.8028 -17.8028 -17.3041 -17.3041 -17.2937 -17.2937 -12.3153 -12.3153 -12.3122 -12.3122 -9.3646 -9.3646 -9.3515 -9.3515 -9.3219 -9.3219 1.0818 1.0818 6.9779 6.9779 8.8460 8.8460 9.8059 9.8059 12.7868 12.7868 12.8403 12.8403 13.1848 13.1848 14.2723 14.2723 k = 0.5000 0.1519 0.3975 ( 2204 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3044 -17.3044 -17.2935 -17.2935 -12.3151 -12.3151 -12.3120 -12.3120 -9.3644 -9.3644 -9.3510 -9.3510 -9.3221 -9.3221 1.0752 1.0752 6.9299 6.9299 8.8826 8.8826 9.8233 9.8233 12.7973 12.7973 12.8491 12.8491 13.1782 13.1782 14.3264 14.3264 k = 0.5000 0.1595 0.3868 ( 2200 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3047 -17.3047 -17.2933 -17.2933 -12.3149 -12.3149 -12.3117 -12.3117 -9.3641 -9.3641 -9.3504 -9.3504 -9.3223 -9.3223 1.0687 1.0687 6.8834 6.8834 8.9192 8.9192 9.8392 9.8392 12.8061 12.8061 12.8607 12.8607 13.1725 13.1725 14.3804 14.3804 k = 0.5000 0.1671 0.3760 ( 2194 PWs) bands (ev): -38.8205 -38.8205 -17.8029 -17.8029 -17.3050 -17.3050 -17.2931 -17.2931 -12.3146 -12.3146 -12.3114 -12.3114 -9.3639 -9.3639 -9.3498 -9.3498 -9.3225 -9.3225 1.0623 1.0623 6.8385 6.8385 8.9554 8.9554 9.8539 9.8539 12.8139 12.8139 12.8741 12.8741 13.1680 13.1680 14.4336 14.4336 k = 0.5000 0.1747 0.3653 ( 2192 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3053 -17.3053 -17.2930 -17.2930 -12.3144 -12.3144 -12.3112 -12.3112 -9.3637 -9.3637 -9.3493 -9.3493 -9.3227 -9.3227 1.0561 1.0561 6.7956 6.7956 8.9906 8.9906 9.8677 9.8677 12.8216 12.8216 12.8880 12.8880 13.1647 13.1647 14.4854 14.4854 k = 0.5000 0.1823 0.3545 ( 2192 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3056 -17.3056 -17.2928 -17.2928 -12.3142 -12.3142 -12.3109 -12.3109 -9.3636 -9.3636 -9.3487 -9.3487 -9.3228 -9.3228 1.0501 1.0501 6.7548 6.7548 9.0245 9.0245 9.8810 9.8810 12.8296 12.8296 12.9012 12.9012 13.1630 13.1630 14.5350 14.5350 k = 0.5000 0.1899 0.3438 ( 2194 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3058 -17.3058 -17.2927 -17.2927 -12.3140 -12.3140 -12.3107 -12.3107 -9.3635 -9.3635 -9.3482 -9.3482 -9.3230 -9.3230 1.0444 1.0444 6.7161 6.7161 9.0566 9.0566 9.8939 9.8939 12.8381 12.8381 12.9132 12.9132 13.1629 13.1629 14.5815 14.5815 k = 0.5000 0.1975 0.3330 ( 2196 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3061 -17.3061 -17.2925 -17.2925 -12.3139 -12.3139 -12.3105 -12.3105 -9.3634 -9.3634 -9.3477 -9.3477 -9.3232 -9.3232 1.0389 1.0389 6.6799 6.6799 9.0865 9.0865 9.9067 9.9067 12.8473 12.8473 12.9234 12.9234 13.1645 13.1645 14.6240 14.6240 k = 0.5000 0.2051 0.3223 ( 2188 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3063 -17.3063 -17.2924 -17.2924 -12.3137 -12.3137 -12.3102 -12.3102 -9.3632 -9.3632 -9.3471 -9.3471 -9.3233 -9.3233 1.0338 1.0338 6.6462 6.6462 9.1141 9.1141 9.9194 9.9194 12.8571 12.8571 12.9318 12.9318 13.1677 13.1677 14.6615 14.6615 k = 0.5000 0.2127 0.3116 ( 2188 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3065 -17.3065 -17.2923 -17.2923 -12.3136 -12.3136 -12.3099 -12.3099 -9.3631 -9.3631 -9.3467 -9.3467 -9.3234 -9.3234 1.0290 1.0290 6.6151 6.6151 9.1392 9.1392 9.9321 9.9321 12.8674 12.8674 12.9383 12.9383 13.1723 13.1723 14.6931 14.6931 k = 0.5000 0.2203 0.3008 ( 2188 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3067 -17.3067 -17.2921 -17.2921 -12.3134 -12.3134 -12.3098 -12.3098 -9.3630 -9.3630 -9.3462 -9.3462 -9.3235 -9.3235 1.0246 1.0246 6.5867 6.5867 9.1615 9.1615 9.9445 9.9445 12.8781 12.8781 12.9430 12.9430 13.1779 13.1779 14.7183 14.7183 k = 0.5000 0.2279 0.2901 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3069 -17.3069 -17.2920 -17.2920 -12.3133 -12.3133 -12.3096 -12.3096 -9.3630 -9.3630 -9.3458 -9.3458 -9.3236 -9.3236 1.0205 1.0205 6.5611 6.5611 9.1811 9.1811 9.9567 9.9567 12.8888 12.8888 12.9462 12.9462 13.1842 13.1842 14.7367 14.7367 k = 0.5000 0.2355 0.2793 ( 2188 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3071 -17.3071 -17.2920 -17.2920 -12.3133 -12.3133 -12.3094 -12.3094 -9.3629 -9.3629 -9.3455 -9.3455 -9.3237 -9.3237 1.0169 1.0169 6.5383 6.5383 9.1980 9.1980 9.9684 9.9684 12.8993 12.8993 12.9484 12.9484 13.1907 13.1907 14.7488 14.7488 k = 0.5000 0.2431 0.2686 ( 2188 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3072 -17.3072 -17.2919 -17.2919 -12.3132 -12.3132 -12.3092 -12.3092 -9.3629 -9.3629 -9.3452 -9.3452 -9.3238 -9.3238 1.0138 1.0138 6.5185 6.5185 9.2123 9.2123 9.9793 9.9793 12.9092 12.9092 12.9499 12.9499 13.1971 13.1971 14.7554 14.7554 k = 0.5000 0.2507 0.2578 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3073 -17.3073 -17.2918 -17.2918 -12.3130 -12.3130 -12.3091 -12.3091 -9.3628 -9.3628 -9.3449 -9.3449 -9.3238 -9.3238 1.0111 1.0111 6.5016 6.5016 9.2241 9.2241 9.9891 9.9891 12.9181 12.9181 12.9509 12.9509 13.2031 13.2031 14.7576 14.7576 k = 0.5000 0.2583 0.2471 ( 2178 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3074 -17.3074 -17.2917 -17.2917 -12.3129 -12.3129 -12.3090 -12.3090 -9.3627 -9.3627 -9.3446 -9.3446 -9.3238 -9.3238 1.0089 1.0089 6.4878 6.4878 9.2336 9.2336 9.9977 9.9977 12.9255 12.9255 12.9520 12.9520 13.2082 13.2082 14.7569 14.7569 k = 0.5000 0.2659 0.2364 ( 2176 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3075 -17.3075 -17.2917 -17.2917 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3444 -9.3444 -9.3238 -9.3238 1.0071 1.0071 6.4770 6.4770 9.2407 9.2407 10.0046 10.0046 12.9311 12.9311 12.9532 12.9532 13.2125 13.2125 14.7547 14.7547 k = 0.5000 0.2735 0.2256 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3075 -17.3075 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3239 -9.3239 1.0059 1.0059 6.4692 6.4692 9.2457 9.2457 10.0097 10.0097 12.9347 12.9347 12.9547 12.9547 13.2156 13.2156 14.7521 14.7521 k = 0.5000 0.2811 0.2149 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3240 -9.3240 1.0051 1.0051 6.4646 6.4646 9.2487 9.2487 10.0128 10.0128 12.9365 12.9365 12.9558 12.9558 13.2175 13.2175 14.7502 14.7502 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3442 -9.3442 -9.3240 -9.3240 1.0048 1.0048 6.4630 6.4630 9.2497 9.2497 10.0138 10.0138 12.9371 12.9371 12.9563 12.9563 13.2182 13.2182 14.7495 14.7495 k = 0.5000 0.2887 0.2041 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3442 -9.3442 -9.3240 -9.3240 1.0048 1.0048 6.4630 6.4630 9.2497 9.2497 10.0138 10.0138 12.9371 12.9371 12.9563 12.9563 13.2182 13.2182 14.7495 14.7495 k = 0.4962 0.2865 0.2165 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3076 -17.3076 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3240 -9.3240 1.0051 1.0051 6.4646 6.4646 9.2487 9.2487 10.0128 10.0128 12.9365 12.9365 12.9558 12.9558 13.2175 13.2175 14.7502 14.7502 k = 0.4924 0.2843 0.2289 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8034 -17.8034 -17.3075 -17.3075 -17.2916 -17.2916 -12.3129 -12.3129 -12.3088 -12.3088 -9.3627 -9.3627 -9.3443 -9.3443 -9.3239 -9.3239 1.0058 1.0058 6.4692 6.4692 9.2457 9.2457 10.0097 10.0097 12.9347 12.9347 12.9547 12.9547 13.2156 13.2156 14.7521 14.7521 k = 0.4886 0.2821 0.2412 ( 2174 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3075 -17.3075 -17.2917 -17.2917 -12.3128 -12.3128 -12.3088 -12.3088 -9.3627 -9.3627 -9.3444 -9.3444 -9.3238 -9.3238 1.0071 1.0071 6.4769 6.4769 9.2408 9.2408 10.0046 10.0046 12.9311 12.9311 12.9533 12.9533 13.2125 13.2125 14.7546 14.7546 k = 0.4848 0.2799 0.2536 ( 2182 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3074 -17.3074 -17.2917 -17.2917 -12.3130 -12.3130 -12.3090 -12.3090 -9.3628 -9.3628 -9.3446 -9.3446 -9.3238 -9.3238 1.0088 1.0088 6.4876 6.4876 9.2336 9.2336 9.9977 9.9977 12.9253 12.9253 12.9523 12.9523 13.2083 13.2083 14.7568 14.7568 k = 0.4811 0.2777 0.2660 ( 2186 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3073 -17.3073 -17.2918 -17.2918 -12.3131 -12.3131 -12.3091 -12.3091 -9.3628 -9.3628 -9.3449 -9.3449 -9.3238 -9.3238 1.0110 1.0110 6.5014 6.5014 9.2242 9.2242 9.9893 9.9893 12.9174 12.9174 12.9518 12.9518 13.2031 13.2031 14.7574 14.7574 k = 0.4773 0.2756 0.2784 ( 2190 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3072 -17.3072 -17.2919 -17.2919 -12.3132 -12.3132 -12.3093 -12.3093 -9.3629 -9.3629 -9.3452 -9.3452 -9.3238 -9.3238 1.0137 1.0137 6.5182 6.5182 9.2124 9.2124 9.9796 9.9796 12.9076 12.9076 12.9518 12.9518 13.1971 13.1971 14.7549 14.7549 k = 0.4735 0.2734 0.2907 ( 2185 PWs) bands (ev): -38.8206 -38.8206 -17.8033 -17.8033 -17.3071 -17.3071 -17.2919 -17.2919 -12.3132 -12.3132 -12.3094 -12.3094 -9.3629 -9.3629 -9.3454 -9.3454 -9.3237 -9.3237 1.0169 1.0169 6.5379 6.5379 9.1981 9.1981 9.9690 9.9690 12.8960 12.8960 12.9523 12.9523 13.1904 13.1904 14.7477 14.7477 k = 0.4697 0.2712 0.3031 ( 2185 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3069 -17.3069 -17.2920 -17.2920 -12.3133 -12.3133 -12.3095 -12.3095 -9.3630 -9.3630 -9.3458 -9.3458 -9.3236 -9.3236 1.0205 1.0205 6.5606 6.5606 9.1811 9.1811 9.9577 9.9577 12.8828 12.8828 12.9531 12.9531 13.1835 13.1835 14.7344 14.7344 k = 0.4659 0.2690 0.3155 ( 2187 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3067 -17.3067 -17.2921 -17.2921 -12.3134 -12.3134 -12.3097 -12.3097 -9.3630 -9.3630 -9.3462 -9.3462 -9.3235 -9.3235 1.0245 1.0245 6.5860 6.5860 9.1611 9.1611 9.9463 9.9463 12.8682 12.8682 12.9542 12.9542 13.1765 13.1765 14.7137 14.7137 k = 0.4621 0.2668 0.3278 ( 2187 PWs) bands (ev): -38.8206 -38.8206 -17.8032 -17.8032 -17.3065 -17.3065 -17.2922 -17.2922 -12.3136 -12.3136 -12.3099 -12.3099 -9.3631 -9.3631 -9.3466 -9.3466 -9.3234 -9.3234 1.0288 1.0288 6.6143 6.6143 9.1381 9.1381 9.9350 9.9350 12.8521 12.8521 12.9557 12.9557 13.1698 13.1698 14.6850 14.6850 k = 0.4583 0.2646 0.3402 ( 2184 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3063 -17.3063 -17.2923 -17.2923 -12.3137 -12.3137 -12.3102 -12.3102 -9.3632 -9.3632 -9.3471 -9.3471 -9.3232 -9.3232 1.0336 1.0336 6.6452 6.6452 9.1121 9.1121 9.9243 9.9243 12.8344 12.8344 12.9575 12.9575 13.1638 13.1638 14.6484 14.6484 k = 0.4545 0.2624 0.3526 ( 2188 PWs) bands (ev): -38.8205 -38.8205 -17.8031 -17.8031 -17.3061 -17.3061 -17.2925 -17.2925 -12.3138 -12.3138 -12.3104 -12.3104 -9.3633 -9.3633 -9.3476 -9.3476 -9.3231 -9.3231 1.0387 1.0387 6.6788 6.6788 9.0830 9.0830 9.9144 9.9144 12.8149 12.8149 12.9597 12.9597 13.1588 13.1588 14.6045 14.6045 k = 0.4508 0.2602 0.3649 ( 2186 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3058 -17.3058 -17.2926 -17.2926 -12.3140 -12.3140 -12.3106 -12.3106 -9.3634 -9.3634 -9.3481 -9.3481 -9.3229 -9.3229 1.0441 1.0441 6.7148 6.7148 9.0508 9.0508 9.9056 9.9056 12.7935 12.7935 12.9622 12.9622 13.1552 13.1552 14.5542 14.5542 k = 0.4470 0.2581 0.3773 ( 2188 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3056 -17.3056 -17.2928 -17.2928 -12.3142 -12.3142 -12.3109 -12.3109 -9.3635 -9.3635 -9.3487 -9.3487 -9.3228 -9.3228 1.0497 1.0497 6.7532 6.7532 9.0158 9.0158 9.8980 9.8980 12.7700 12.7700 12.9652 12.9652 13.1533 13.1533 14.4988 14.4988 k = 0.4432 0.2559 0.3897 ( 2196 PWs) bands (ev): -38.8205 -38.8205 -17.8030 -17.8030 -17.3053 -17.3053 -17.2930 -17.2930 -12.3144 -12.3144 -12.3112 -12.3112 -9.3637 -9.3637 -9.3494 -9.3494 -9.3227 -9.3227 1.0556 1.0556 6.7939 6.7939 8.9780 8.9780 9.8918 9.8918 12.7442 12.7442 12.9685 12.9685 13.1534 13.1534 14.4398 14.4398 k = 0.4394 0.2537 0.4021 ( 2199 PWs) bands (ev): -38.8205 -38.8205 -17.8029 -17.8029 -17.3050 -17.3050 -17.2931 -17.2931 -12.3146 -12.3146 -12.3115 -12.3115 -9.3639 -9.3639 -9.3500 -9.3500 -9.3225 -9.3225 1.0617 1.0617 6.8366 6.8366 8.9380 8.9380 9.8871 9.8871 12.7162 12.7162 12.9724 12.9724 13.1558 13.1558 14.3783 14.3783 k = 0.4356 0.2515 0.4144 ( 2203 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3048 -17.3048 -17.2933 -17.2933 -12.3148 -12.3148 -12.3118 -12.3118 -9.3640 -9.3640 -9.3506 -9.3506 -9.3223 -9.3223 1.0678 1.0678 6.8811 6.8811 8.8959 8.8959 9.8840 9.8840 12.6857 12.6857 12.9767 12.9767 13.1605 13.1605 14.3154 14.3154 k = 0.4318 0.2493 0.4268 ( 2204 PWs) bands (ev): -38.8204 -38.8204 -17.8029 -17.8029 -17.3045 -17.3045 -17.2935 -17.2935 -12.3150 -12.3150 -12.3121 -12.3121 -9.3642 -9.3642 -9.3513 -9.3513 -9.3220 -9.3220 1.0741 1.0741 6.9274 6.9274 8.8522 8.8522 9.8823 9.8823 12.6531 12.6531 12.9816 12.9816 13.1677 13.1677 14.2522 14.2522 k = 0.4280 0.2471 0.4392 ( 2202 PWs) bands (ev): -38.8204 -38.8204 -17.8028 -17.8028 -17.3042 -17.3042 -17.2936 -17.2936 -12.3152 -12.3152 -12.3124 -12.3124 -9.3644 -9.3644 -9.3519 -9.3519 -9.3218 -9.3218 1.0804 1.0804 6.9751 6.9751 8.8076 8.8076 9.8822 9.8822 12.6183 12.6183 12.9870 12.9870 13.1772 13.1772 14.1893 14.1893 k = 0.4242 0.2449 0.4515 ( 2201 PWs) bands (ev): -38.8204 -38.8204 -17.8027 -17.8027 -17.3039 -17.3039 -17.2938 -17.2938 -12.3153 -12.3153 -12.3127 -12.3127 -9.3645 -9.3645 -9.3526 -9.3526 -9.3216 -9.3216 1.0866 1.0866 7.0239 7.0239 8.7624 8.7624 9.8835 9.8835 12.5816 12.5816 12.9929 12.9929 13.1891 13.1891 14.1274 14.1274 k = 0.4205 0.2427 0.4639 ( 2200 PWs) bands (ev): -38.8204 -38.8204 -17.8027 -17.8027 -17.3035 -17.3035 -17.2939 -17.2939 -12.3155 -12.3155 -12.3130 -12.3130 -9.3647 -9.3647 -9.3532 -9.3532 -9.3213 -9.3213 1.0927 1.0927 7.0734 7.0734 8.7173 8.7173 9.8862 9.8862 12.5432 12.5432 12.9994 12.9994 13.2032 13.2032 14.0669 14.0669 k = 0.4167 0.2406 0.4763 ( 2196 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3032 -17.3032 -17.2941 -17.2941 -12.3156 -12.3156 -12.3133 -12.3133 -9.3648 -9.3648 -9.3539 -9.3539 -9.3210 -9.3210 1.0987 1.0987 7.1234 7.1234 8.6730 8.6730 9.8902 9.8902 12.5034 12.5034 13.0065 13.0065 13.2194 13.2194 14.0084 14.0084 k = 0.4129 0.2384 0.4887 ( 2202 PWs) bands (ev): -38.8203 -38.8203 -17.8026 -17.8026 -17.3030 -17.3030 -17.2942 -17.2942 -12.3158 -12.3158 -12.3136 -12.3136 -9.3650 -9.3650 -9.3546 -9.3546 -9.3208 -9.3208 1.1044 1.1044 7.1731 7.1731 8.6301 8.6301 9.8954 9.8954 12.4625 12.4625 13.0141 13.0141 13.2375 13.2375 13.9520 13.9520 k = 0.4091 0.2362 0.5010 ( 2201 PWs) bands (ev): -38.8203 -38.8203 -17.8025 -17.8025 -17.3027 -17.3027 -17.2943 -17.2943 -12.3160 -12.3160 -12.3140 -12.3140 -9.3652 -9.3652 -9.3552 -9.3552 -9.3205 -9.3205 1.1098 1.1098 7.2222 7.2222 8.5897 8.5897 9.9018 9.9018 12.4209 12.4209 13.0223 13.0223 13.2574 13.2574 13.8979 13.8979 k = 0.4053 0.2340 0.5134 ( 2199 PWs) bands (ev): -38.8203 -38.8203 -17.8024 -17.8024 -17.3024 -17.3024 -17.2944 -17.2944 -12.3161 -12.3161 -12.3143 -12.3143 -9.3653 -9.3653 -9.3559 -9.3559 -9.3203 -9.3203 1.1148 1.1148 7.2697 7.2697 8.5525 8.5525 9.9094 9.9094 12.3789 12.3789 13.0311 13.0311 13.2787 13.2787 13.8465 13.8465 k = 0.4015 0.2318 0.5258 ( 2193 PWs) bands (ev): -38.8203 -38.8203 -17.8023 -17.8023 -17.3021 -17.3021 -17.2945 -17.2945 -12.3162 -12.3162 -12.3145 -12.3145 -9.3654 -9.3654 -9.3565 -9.3565 -9.3200 -9.3200 1.1193 1.1193 7.3151 7.3151 8.5196 8.5196 9.9181 9.9181 12.3368 12.3368 13.0405 13.0405 13.3013 13.3013 13.7979 13.7979 k = 0.3977 0.2296 0.5381 ( 2192 PWs) bands (ev): -38.8203 -38.8203 -17.8023 -17.8023 -17.3019 -17.3019 -17.2946 -17.2946 -12.3164 -12.3164 -12.3148 -12.3148 -9.3655 -9.3655 -9.3571 -9.3571 -9.3197 -9.3197 1.1233 1.1233 7.3571 7.3571 8.4921 8.4921 9.9278 9.9278 12.2948 12.2948 13.0503 13.0503 13.3247 13.3247 13.7524 13.7524 k = 0.3939 0.2274 0.5505 ( 2197 PWs) bands (ev): -38.8203 -38.8203 -17.8022 -17.8022 -17.3017 -17.3017 -17.2946 -17.2946 -12.3165 -12.3165 -12.3151 -12.3151 -9.3657 -9.3657 -9.3578 -9.3578 -9.3195 -9.3195 1.1265 1.1265 7.3950 7.3950 8.4712 8.4712 9.9386 9.9386 12.2533 12.2533 13.0606 13.0606 13.3484 13.3484 13.7104 13.7104 k = 0.3902 0.2253 0.5629 ( 2195 PWs) bands (ev): -38.8202 -38.8202 -17.8022 -17.8022 -17.3015 -17.3015 -17.2946 -17.2946 -12.3167 -12.3167 -12.3153 -12.3153 -9.3658 -9.3658 -9.3584 -9.3584 -9.3192 -9.3192 1.1290 1.1290 7.4275 7.4275 8.4582 8.4582 9.9504 9.9504 12.2125 12.2125 13.0712 13.0712 13.3716 13.3716 13.6727 13.6727 k = 0.3864 0.2231 0.5753 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8021 -17.8021 -17.3013 -17.3013 -17.2946 -17.2946 -12.3169 -12.3169 -12.3155 -12.3155 -9.3660 -9.3660 -9.3590 -9.3590 -9.3190 -9.3190 1.1307 1.1307 7.4540 7.4540 8.4539 8.4539 9.9633 9.9633 12.1726 12.1726 13.0823 13.0823 13.3929 13.3929 13.6406 13.6406 k = 0.3826 0.2209 0.5876 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3012 -17.3012 -17.2945 -17.2945 -12.3171 -12.3171 -12.3157 -12.3157 -9.3661 -9.3661 -9.3596 -9.3596 -9.3188 -9.3188 1.1314 1.1314 7.4737 7.4737 8.4591 8.4591 9.9772 9.9772 12.1338 12.1338 13.0935 13.0935 13.4100 13.4100 13.6164 13.6164 k = 0.3788 0.2187 0.6000 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8020 -17.8020 -17.3012 -17.3012 -17.2944 -17.2944 -12.3174 -12.3174 -12.3159 -12.3159 -9.3663 -9.3663 -9.3602 -9.3602 -9.3186 -9.3186 1.1311 1.1311 7.4867 7.4867 8.4740 8.4740 9.9920 9.9920 12.0963 12.0963 13.1048 13.1048 13.4193 13.4193 13.6034 13.6034 k = 0.3750 0.2165 0.6124 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.6250-0.0722 0.4082 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8019 -17.8019 -17.3011 -17.3011 -17.2943 -17.2943 -12.3176 -12.3176 -12.3160 -12.3160 -9.3664 -9.3664 -9.3607 -9.3607 -9.3185 -9.3185 1.1297 1.1297 7.4931 7.4931 8.4984 8.4984 10.0079 10.0079 12.0601 12.0601 13.1161 13.1161 13.4183 13.4183 13.6042 13.6042 k = 0.6184-0.0836 0.4082 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8017 -17.8017 -17.3011 -17.3011 -17.2939 -17.2939 -12.3182 -12.3182 -12.3161 -12.3161 -9.3666 -9.3666 -9.3616 -9.3616 -9.3182 -9.3182 1.1258 1.1258 7.4969 7.4969 8.5540 8.5540 10.0375 10.0375 11.9987 11.9987 13.1352 13.1352 13.4079 13.4079 13.6171 13.6171 k = 0.6118-0.0950 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8016 -17.8016 -17.3010 -17.3010 -17.2936 -17.2936 -12.3187 -12.3187 -12.3161 -12.3161 -9.3669 -9.3669 -9.3625 -9.3625 -9.3179 -9.3179 1.1209 1.1209 7.4962 7.4962 8.6197 8.6197 10.0691 10.0691 11.9380 11.9380 13.1535 13.1535 13.3978 13.3978 13.6290 13.6290 k = 0.6053-0.1064 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8014 -17.8014 -17.3010 -17.3010 -17.2932 -17.2932 -12.3193 -12.3193 -12.3161 -12.3161 -9.3673 -9.3673 -9.3632 -9.3632 -9.3177 -9.3177 1.1154 1.1154 7.4919 7.4919 8.6942 8.6942 10.1026 10.1026 11.8781 11.8781 13.1708 13.1708 13.3882 13.3882 13.6394 13.6394 k = 0.5987-0.1177 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8013 -17.8013 -17.3010 -17.3010 -17.2927 -17.2927 -12.3199 -12.3199 -12.3162 -12.3162 -9.3677 -9.3677 -9.3639 -9.3639 -9.3174 -9.3174 1.1092 1.1092 7.4847 7.4847 8.7761 8.7761 10.1378 10.1378 11.8190 11.8190 13.1873 13.1873 13.3788 13.3788 13.6267 13.6267 k = 0.5921-0.1291 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8011 -17.8011 -17.3010 -17.3010 -17.2923 -17.2923 -12.3204 -12.3204 -12.3162 -12.3162 -9.3683 -9.3683 -9.3645 -9.3645 -9.3172 -9.3172 1.1027 1.1027 7.4756 7.4756 8.8639 8.8639 10.1748 10.1748 11.7604 11.7604 13.2028 13.2028 13.3697 13.3697 13.5448 13.5448 k = 0.5855-0.1405 0.4082 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8010 -17.8010 -17.3011 -17.3011 -17.2918 -17.2918 -12.3209 -12.3209 -12.3162 -12.3162 -9.3688 -9.3688 -9.3649 -9.3649 -9.3170 -9.3170 1.0960 1.0960 7.4651 7.4651 8.9562 8.9562 10.2135 10.2135 11.7024 11.7024 13.2173 13.2173 13.3602 13.3602 13.4648 13.4648 k = 0.5789-0.1519 0.4082 ( 2193 PWs) bands (ev): -38.8202 -38.8202 -17.8008 -17.8008 -17.3011 -17.3011 -17.2914 -17.2914 -12.3214 -12.3214 -12.3162 -12.3162 -9.3695 -9.3695 -9.3652 -9.3652 -9.3168 -9.3168 1.0892 1.0892 7.4538 7.4538 9.0516 9.0516 10.2539 10.2539 11.6448 11.6448 13.2307 13.2307 13.3464 13.3464 13.3934 13.3934 k = 0.5724-0.1633 0.4082 ( 2197 PWs) bands (ev): -38.8202 -38.8202 -17.8007 -17.8007 -17.3011 -17.3011 -17.2910 -17.2910 -12.3220 -12.3220 -12.3163 -12.3163 -9.3702 -9.3702 -9.3656 -9.3656 -9.3166 -9.3166 1.0824 1.0824 7.4422 7.4422 9.1485 9.1485 10.2959 10.2959 11.5873 11.5873 13.2425 13.2425 13.3021 13.3021 13.3574 13.3574 k = 0.5658-0.1747 0.4082 ( 2197 PWs) bands (ev): -38.8202 -38.8202 -17.8005 -17.8005 -17.3012 -17.3012 -17.2906 -17.2906 -12.3225 -12.3225 -12.3163 -12.3163 -9.3709 -9.3709 -9.3658 -9.3658 -9.3164 -9.3164 1.0758 1.0758 7.4308 7.4308 9.2457 9.2457 10.3396 10.3396 11.5297 11.5297 13.2319 13.2319 13.2587 13.2587 13.3469 13.3469 k = 0.5592-0.1861 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8004 -17.8004 -17.3012 -17.3012 -17.2902 -17.2902 -12.3229 -12.3229 -12.3164 -12.3164 -9.3716 -9.3716 -9.3661 -9.3661 -9.3163 -9.3163 1.0695 1.0695 7.4197 7.4197 9.3414 9.3414 10.3851 10.3851 11.4720 11.4720 13.1704 13.1704 13.2667 13.2667 13.3400 13.3400 k = 0.5526-0.1975 0.4082 ( 2199 PWs) bands (ev): -38.8202 -38.8202 -17.8003 -17.8003 -17.3012 -17.3012 -17.2898 -17.2898 -12.3233 -12.3233 -12.3164 -12.3164 -9.3722 -9.3722 -9.3662 -9.3662 -9.3161 -9.3161 1.0635 1.0635 7.4093 7.4093 9.4339 9.4339 10.4326 10.4326 11.4136 11.4136 13.1112 13.1112 13.2757 13.2757 13.3344 13.3344 k = 0.5461-0.2089 0.4082 ( 2203 PWs) bands (ev): -38.8202 -38.8202 -17.8002 -17.8002 -17.3013 -17.3013 -17.2895 -17.2895 -12.3237 -12.3237 -12.3165 -12.3165 -9.3728 -9.3728 -9.3664 -9.3664 -9.3161 -9.3161 1.0581 1.0581 7.3998 7.3998 9.5216 9.5216 10.4823 10.4823 11.3544 11.3544 13.0569 13.0569 13.2837 13.2837 13.3297 13.3297 k = 0.5395-0.2203 0.4082 ( 2207 PWs) bands (ev): -38.8202 -38.8202 -17.8001 -17.8001 -17.3013 -17.3013 -17.2892 -17.2892 -12.3241 -12.3241 -12.3165 -12.3165 -9.3734 -9.3734 -9.3665 -9.3665 -9.3160 -9.3160 1.0532 1.0532 7.3912 7.3912 9.6025 9.6025 10.5346 10.5346 11.2941 11.2941 13.0084 13.0084 13.2906 13.2906 13.3258 13.3258 k = 0.5329-0.2317 0.4082 ( 2201 PWs) bands (ev): -38.8202 -38.8202 -17.8000 -17.8000 -17.3013 -17.3013 -17.2890 -17.2890 -12.3243 -12.3243 -12.3165 -12.3165 -9.3737 -9.3737 -9.3666 -9.3666 -9.3158 -9.3158 1.0489 1.0489 7.3838 7.3838 9.6747 9.6747 10.5896 10.5896 11.2326 11.2326 12.9662 12.9662 13.2962 13.2962 13.3228 13.3228 k = 0.5263-0.2431 0.4082 ( 2203 PWs) bands (ev): -38.8202 -38.8202 -17.7999 -17.7999 -17.3013 -17.3013 -17.2887 -17.2887 -12.3246 -12.3246 -12.3165 -12.3165 -9.3741 -9.3741 -9.3667 -9.3667 -9.3158 -9.3158 1.0454 1.0454 7.3777 7.3777 9.7365 9.7365 10.6476 10.6476 11.1696 11.1696 12.9307 12.9307 13.3004 13.3004 13.3208 13.3208 k = 0.5197-0.2545 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7999 -17.7999 -17.3013 -17.3013 -17.2886 -17.2886 -12.3247 -12.3247 -12.3165 -12.3165 -9.3744 -9.3744 -9.3667 -9.3667 -9.3157 -9.3157 1.0425 1.0425 7.3728 7.3728 9.7862 9.7862 10.7083 10.7083 11.1054 11.1054 12.9025 12.9025 13.3031 13.3031 13.3198 13.3198 k = 0.5132-0.2659 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3249 -12.3249 -12.3165 -12.3165 -9.3746 -9.3746 -9.3668 -9.3668 -9.3156 -9.3156 1.0405 1.0405 7.3693 7.3693 9.8226 9.8226 10.7714 10.7714 11.0400 11.0400 12.8820 12.8820 13.3045 13.3045 13.3196 13.3196 k = 0.5066-0.2773 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3249 -12.3249 -12.3165 -12.3165 -9.3747 -9.3747 -9.3668 -9.3668 -9.3156 -9.3156 1.0393 1.0393 7.3671 7.3671 9.8448 9.8448 10.8355 10.8355 10.9746 10.9746 12.8696 12.8696 13.3050 13.3050 13.3197 13.3197 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -38.8202 -38.8202 -17.7998 -17.7998 -17.3014 -17.3014 -17.2884 -17.2884 -12.3250 -12.3250 -12.3165 -12.3165 -9.3748 -9.3748 -9.3668 -9.3668 -9.3156 -9.3156 1.0389 1.0389 7.3664 7.3664 9.8522 9.8522 10.8858 10.8858 10.9239 10.9239 12.8654 12.8654 13.3052 13.3052 13.3198 13.3198 Writing output data file ScBi.save init_run : 0.22s CPU 0.34s WALL ( 1 calls) electrons : 72.43s CPU 73.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 72.42s CPU 73.85s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 353 calls) cegterg : 66.46s CPU 67.47s WALL ( 364 calls) Called by sum_band: Called by *egterg: h_psi : 40.97s CPU 41.74s WALL ( 6349 calls) s_psi : 1.04s CPU 1.22s WALL ( 6349 calls) g_psi : 0.07s CPU 0.08s WALL ( 5632 calls) cdiaghg : 24.52s CPU 24.86s WALL ( 5985 calls) cegterg:over : 2.02s CPU 1.89s WALL ( 5632 calls) cegterg:upda : 1.26s CPU 1.28s WALL ( 5632 calls) cegterg:last : 0.67s CPU 0.75s WALL ( 1071 calls) cdiaghg:chol : 1.13s CPU 1.25s WALL ( 5985 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 5985 calls) cdiaghg:para : 1.48s CPU 1.41s WALL ( 11970 calls) Called by h_psi: h_psi:vloc : 38.10s CPU 38.80s WALL ( 6349 calls) h_psi:vnl : 2.84s CPU 2.89s WALL ( 6349 calls) add_vuspsi : 1.52s CPU 1.58s WALL ( 6349 calls) General routines calbec : 1.29s CPU 1.30s WALL ( 6349 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 35.01s CPU 35.90s WALL ( 496600 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.16s WALL ( 706 calls) Parallel routines fft_scatter : 12.54s CPU 12.77s WALL ( 496623 calls) PWSCF : 1m21.60s CPU 1m32.42s WALL This run was terminated on: 14:31:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=