Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:13 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: ./SnSe.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 23 7 682 454 73 Max 33 24 8 684 466 76 Sum 1123 847 253 24597 16529 2685 bravais-lattice index = 14 lattice parameter (alat) = 8.0442 a.u. unit-cell volume = 368.0662 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.044153 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 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= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 -0.0000000 0.1886793), wk = 0.0028571 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 -0.0000000 0.3113208), wk = 0.0028571 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028571 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028571 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351563), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507813), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315790), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986487 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459460 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882813 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570312 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257813 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 24597 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 28) NL pseudopotentials 0.05 Mb ( 64, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 684) G-vector shells 0.00 Mb ( 243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 128, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SnSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 6.9 secs Computing kpt #: 2 total cpu time spent up to now is 7.0 secs Computing kpt #: 3 total cpu time spent up to now is 7.2 secs Computing kpt #: 4 total cpu time spent up to now is 7.3 secs Computing kpt #: 5 total cpu time spent up to now is 7.4 secs Computing kpt #: 6 total cpu time spent up to now is 7.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.6 secs Computing kpt #: 8 total cpu time spent up to now is 7.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.0 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.2 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 8.6 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 8.8 secs Computing kpt #: 19 total cpu time spent up to now is 8.9 secs Computing kpt #: 20 total cpu time spent up to now is 9.0 secs Computing kpt #: 21 total cpu time spent up to now is 9.1 secs Computing kpt #: 22 total cpu time spent up to now is 9.2 secs Computing kpt #: 23 total cpu time spent up to now is 9.3 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.5 secs Computing kpt #: 26 total cpu time spent up to now is 9.6 secs Computing kpt #: 27 total cpu time spent up to now is 9.7 secs Computing kpt #: 28 total cpu time spent up to now is 9.7 secs Computing kpt #: 29 total cpu time spent up to now is 9.8 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.1 secs Computing kpt #: 33 total cpu time spent up to now is 10.2 secs Computing kpt #: 34 total cpu time spent up to now is 10.3 secs Computing kpt #: 35 total cpu time spent up to now is 11.0 secs Computing kpt #: 36 total cpu time spent up to now is 11.1 secs Computing kpt #: 37 total cpu time spent up to now is 11.1 secs Computing kpt #: 38 total cpu time spent up to now is 11.2 secs Computing kpt #: 39 total cpu time spent up to now is 11.3 secs Computing kpt #: 40 total cpu time spent up to now is 11.4 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.6 secs Computing kpt #: 43 total cpu time spent up to now is 11.6 secs Computing kpt #: 44 total cpu time spent up to now is 11.7 secs Computing kpt #: 45 total cpu time spent up to now is 11.8 secs Computing kpt #: 46 total cpu time spent up to now is 11.9 secs Computing kpt #: 47 total cpu time spent up to now is 12.0 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 12.1 secs Computing kpt #: 50 total cpu time spent up to now is 12.2 secs Computing kpt #: 51 total cpu time spent up to now is 12.3 secs Computing kpt #: 52 total cpu time spent up to now is 12.4 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.5 secs Computing kpt #: 55 total cpu time spent up to now is 12.6 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 12.7 secs Computing kpt #: 58 total cpu time spent up to now is 12.8 secs Computing kpt #: 59 total cpu time spent up to now is 12.9 secs Computing kpt #: 60 total cpu time spent up to now is 13.0 secs Computing kpt #: 61 total cpu time spent up to now is 13.1 secs Computing kpt #: 62 total cpu time spent up to now is 13.1 secs Computing kpt #: 63 total cpu time spent up to now is 13.2 secs Computing kpt #: 64 total cpu time spent up to now is 13.3 secs Computing kpt #: 65 total cpu time spent up to now is 13.4 secs Computing kpt #: 66 total cpu time spent up to now is 13.5 secs Computing kpt #: 67 total cpu time spent up to now is 13.6 secs Computing kpt #: 68 total cpu time spent up to now is 13.7 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 13.9 secs Computing kpt #: 72 total cpu 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Computing kpt #: 88 total cpu time spent up to now is 15.6 secs Computing kpt #: 89 total cpu time spent up to now is 15.7 secs Computing kpt #: 90 total cpu time spent up to now is 15.8 secs Computing kpt #: 91 total cpu time spent up to now is 15.9 secs Computing kpt #: 92 total cpu time spent up to now is 16.0 secs Computing kpt #: 93 total cpu time spent up to now is 16.1 secs Computing kpt #: 94 total cpu time spent up to now is 16.2 secs Computing kpt #: 95 total cpu time spent up to now is 16.3 secs Computing kpt #: 96 total cpu time spent up to now is 16.4 secs Computing kpt #: 97 total cpu time spent up to now is 16.5 secs Computing kpt #: 98 total cpu time spent up to now is 16.5 secs Computing kpt #: 99 total cpu time spent up to now is 16.6 secs Computing kpt #: 100 total cpu time spent up to now is 16.7 secs Computing kpt #: 101 total cpu time spent up to now is 16.8 secs Computing kpt #: 102 total cpu time spent up to now is 16.9 secs Computing kpt #: 103 total cpu time spent up to now is 17.0 secs Computing kpt #: 104 total cpu time spent up to now is 17.1 secs Computing kpt #: 105 total cpu time spent up to now is 17.2 secs Computing kpt #: 106 total cpu time spent up to now is 17.3 secs Computing kpt #: 107 total cpu time spent up to now is 17.4 secs Computing kpt #: 108 total cpu time spent up to now is 17.5 secs Computing kpt #: 109 total cpu time spent up to now is 17.6 secs Computing kpt #: 110 total cpu time spent up to now is 17.7 secs Computing kpt #: 111 total cpu time spent up to now is 17.8 secs Computing kpt #: 112 total cpu time spent up to now is 17.9 secs Computing kpt #: 113 total cpu time spent up to now is 18.0 secs Computing kpt #: 114 total cpu time spent up to now is 18.1 secs Computing kpt #: 115 total cpu time spent up to now is 18.3 secs Computing kpt #: 116 total cpu time spent up to now is 18.4 secs Computing kpt #: 117 total cpu time spent up to now is 18.5 secs Computing kpt #: 118 total cpu time spent up to now is 18.6 secs Computing kpt #: 119 total cpu time spent up to now is 18.8 secs Computing kpt #: 120 total cpu time spent up to now is 18.9 secs Computing kpt #: 121 total cpu time spent up to now is 19.0 secs Computing kpt #: 122 total cpu time spent up to now is 19.1 secs Computing kpt #: 123 total cpu time spent up to now is 19.3 secs Computing kpt #: 124 total cpu time spent up to now is 19.4 secs Computing kpt #: 125 total cpu time spent up to now is 19.5 secs Computing kpt #: 126 total cpu time spent up to now is 19.6 secs Computing kpt #: 127 total cpu time spent up to now is 19.7 secs Computing kpt #: 128 total cpu time spent up to now is 19.8 secs Computing kpt #: 129 total cpu time spent up to now is 20.0 secs Computing kpt #: 130 total cpu time spent up to now is 20.1 secs Computing kpt #: 131 total cpu time spent up to now is 20.2 secs Computing kpt #: 132 total cpu time spent up to now is 20.3 secs Computing kpt #: 133 total cpu time spent up to now is 20.4 secs Computing kpt #: 134 total cpu time spent up to now is 20.5 secs Computing kpt #: 135 total cpu time spent up to now is 20.7 secs Computing kpt #: 136 total cpu time spent up to now is 20.8 secs Computing kpt #: 137 total cpu time spent up to now is 20.9 secs Computing kpt #: 138 total cpu time spent up to now is 21.0 secs Computing kpt #: 139 total cpu time spent up to now is 21.1 secs Computing kpt #: 140 total cpu time spent up to now is 21.3 secs Computing kpt #: 141 total cpu time spent up to now is 21.4 secs Computing kpt #: 142 total cpu time spent up to now is 21.5 secs Computing kpt #: 143 total cpu time spent up to now is 21.6 secs Computing kpt #: 144 total cpu time spent up to now is 21.8 secs Computing kpt #: 145 total cpu time spent up to now is 21.9 secs Computing kpt #: 146 total cpu time spent up to now is 22.0 secs Computing kpt #: 147 total cpu time spent up to now is 22.1 secs Computing kpt #: 148 total cpu time spent up to now is 22.2 secs Computing kpt #: 149 total cpu time spent up to now is 22.4 secs Computing kpt #: 150 total cpu time spent up to now is 22.5 secs Computing kpt #: 151 total cpu time spent up to now is 22.6 secs Computing kpt #: 152 total cpu time spent up to now is 22.8 secs Computing kpt #: 153 total cpu time spent up to now is 23.0 secs Computing kpt #: 154 total cpu time spent up to now is 23.2 secs Computing kpt #: 155 total cpu time spent up to now is 23.3 secs Computing kpt #: 156 total cpu time spent up to now is 23.6 secs Computing kpt #: 157 total cpu time spent up to now is 23.8 secs Computing kpt #: 158 total cpu time spent up to now is 23.9 secs Computing kpt #: 159 total cpu time spent up to now is 24.1 secs Computing kpt #: 160 total cpu time spent up to now is 24.2 secs Computing kpt #: 161 total cpu time spent up to now is 24.3 secs Computing kpt #: 162 total cpu time spent up to now is 24.4 secs Computing kpt #: 163 total cpu time spent up to now is 24.6 secs Computing kpt #: 164 total cpu time spent up to now is 24.8 secs Computing kpt #: 165 total cpu time spent up to now is 24.9 secs Computing kpt #: 166 total cpu time spent up to now is 25.1 secs Computing kpt #: 167 total cpu time spent up to now is 25.2 secs Computing kpt #: 168 total cpu time spent up to now is 25.4 secs Computing kpt #: 169 total cpu time spent up to now is 25.5 secs Computing kpt #: 170 total cpu time spent up to now is 25.6 secs Computing kpt #: 171 total cpu time spent up to now is 25.7 secs Computing kpt #: 172 total cpu time spent up to now is 25.8 secs Computing kpt #: 173 total cpu time spent up to now is 25.9 secs Computing kpt #: 174 total cpu time spent up to now is 26.0 secs Computing kpt #: 175 total cpu time spent up to now is 26.1 secs Computing kpt #: 176 total cpu time spent up to now is 26.3 secs Computing kpt #: 177 total cpu time spent up to now is 26.4 secs Computing kpt #: 178 total cpu time spent up to now is 26.5 secs Computing kpt #: 179 total cpu time spent up to now is 26.6 secs Computing kpt #: 180 total cpu time spent up to now is 26.7 secs Computing kpt #: 181 total cpu time spent up to now is 26.8 secs Computing kpt #: 182 total cpu time spent up to now is 26.9 secs Computing kpt #: 183 total cpu time spent up to now is 27.1 secs Computing kpt #: 184 total cpu time spent up to now is 27.2 secs Computing kpt #: 185 total cpu time spent up to now is 27.3 secs Computing kpt #: 186 total cpu time spent up to now is 27.4 secs Computing kpt #: 187 total cpu time spent up to now is 27.5 secs Computing kpt #: 188 total cpu time spent up to now is 27.6 secs Computing kpt #: 189 total cpu time spent up to now is 27.7 secs Computing kpt #: 190 total cpu time spent up to now is 27.8 secs Computing kpt #: 191 total cpu time spent up to now is 27.9 secs Computing kpt #: 192 total cpu time spent up to now is 28.0 secs Computing kpt #: 193 total cpu time spent up to now is 28.1 secs Computing kpt #: 194 total cpu time spent up to now is 28.2 secs Computing kpt #: 195 total cpu time spent up to now is 28.3 secs Computing kpt #: 196 total cpu time spent up to now is 28.4 secs Computing kpt #: 197 total cpu time spent up to now is 28.5 secs Computing kpt #: 198 total cpu time spent up to now is 28.6 secs Computing kpt #: 199 total cpu time spent up to now is 28.7 secs Computing kpt #: 200 total cpu time spent up to now is 28.8 secs Computing kpt #: 201 total cpu time spent up to now is 28.9 secs Computing kpt #: 202 total cpu time spent up to now is 29.0 secs Computing kpt #: 203 total cpu time spent up to now is 29.1 secs Computing kpt #: 204 total cpu time spent up to now is 29.2 secs Computing kpt #: 205 total cpu time spent up to now is 29.3 secs Computing kpt #: 206 total cpu time spent up to now is 29.4 secs Computing kpt #: 207 total cpu time spent up to now is 29.5 secs Computing kpt #: 208 total cpu time spent up to now is 29.6 secs Computing kpt #: 209 total cpu time spent up to now is 29.7 secs Computing kpt #: 210 total cpu time spent up to now is 29.8 secs Computing kpt #: 211 total cpu time spent up to now is 30.0 secs Computing kpt #: 212 total cpu time spent up to now is 30.1 secs Computing kpt #: 213 total cpu time spent up to now is 30.2 secs Computing kpt #: 214 total cpu time spent up to now is 30.3 secs Computing kpt #: 215 total cpu time spent up to now is 30.4 secs Computing kpt #: 216 total cpu time spent up to now is 30.5 secs Computing kpt #: 217 total cpu time spent up to now is 30.6 secs Computing kpt #: 218 total cpu time spent up to now is 30.8 secs Computing kpt #: 219 total cpu time spent up to now is 30.9 secs Computing kpt #: 220 total cpu time spent up to now is 31.0 secs Computing kpt #: 221 total cpu time spent up to now is 31.1 secs Computing kpt #: 222 total cpu time spent up to now is 31.2 secs Computing kpt #: 223 total cpu time spent up to now is 31.3 secs Computing kpt #: 224 total cpu time spent up to now is 31.4 secs Computing kpt #: 225 total cpu time spent up to now is 31.5 secs Computing kpt #: 226 total cpu time spent up to now is 31.6 secs Computing kpt #: 227 total cpu time spent up to now is 31.7 secs Computing kpt #: 228 total cpu time spent up to now is 31.8 secs Computing kpt #: 229 total cpu time spent up to now is 31.9 secs Computing kpt #: 230 total cpu time spent up to now is 32.0 secs Computing kpt #: 231 total cpu time spent up to now is 32.1 secs Computing kpt #: 232 total cpu time spent up to now is 32.2 secs Computing kpt #: 233 total cpu time spent up to now is 32.3 secs Computing kpt #: 234 total cpu time spent up to now is 32.4 secs Computing kpt #: 235 total cpu time spent up to now is 32.5 secs Computing kpt #: 236 total cpu time spent up to now is 32.6 secs Computing kpt #: 237 total cpu time spent up to now is 32.7 secs Computing kpt #: 238 total cpu time spent up to now is 32.8 secs Computing kpt #: 239 total cpu time spent up to now is 32.9 secs Computing kpt #: 240 total cpu time spent up to now is 33.0 secs Computing kpt #: 241 total cpu time spent up to now is 33.1 secs Computing kpt #: 242 total cpu time spent up to now is 33.2 secs Computing kpt #: 243 total cpu time spent up to now is 33.2 secs Computing kpt #: 244 total cpu time spent up to now is 33.3 secs Computing kpt #: 245 total cpu time spent up to now is 33.4 secs Computing kpt #: 246 total cpu time spent up to now is 33.5 secs Computing kpt #: 247 total cpu time spent up to now is 33.6 secs Computing kpt #: 248 total cpu time spent up to now is 33.7 secs Computing kpt #: 249 total cpu time spent up to now is 33.8 secs Computing kpt #: 250 total cpu time spent up to now is 33.9 secs Computing kpt #: 251 total cpu time spent up to now is 34.0 secs Computing kpt #: 252 total cpu time spent up to now is 34.1 secs Computing kpt #: 253 total cpu time spent up to now is 34.2 secs Computing kpt #: 254 total cpu time spent up to now is 34.3 secs Computing kpt #: 255 total cpu time spent up to now is 34.4 secs Computing kpt #: 256 total cpu time spent up to now is 34.5 secs Computing kpt #: 257 total cpu time spent up to now is 34.6 secs Computing kpt #: 258 total cpu time spent up to now is 34.7 secs Computing kpt #: 259 total cpu time spent up to now is 34.8 secs Computing kpt #: 260 total cpu time spent up to now is 34.9 secs Computing kpt #: 261 total cpu time spent up to now is 35.0 secs Computing kpt #: 262 total cpu time spent up to now is 35.2 secs Computing kpt #: 263 total cpu time spent up to now is 35.3 secs Computing kpt #: 264 total cpu time spent up to now is 35.4 secs Computing kpt #: 265 total cpu time spent up to now is 35.5 secs Computing kpt #: 266 total cpu time spent up to now is 35.6 secs Computing kpt #: 267 total cpu time spent up to now is 35.7 secs Computing kpt #: 268 total cpu time spent up to now is 35.9 secs Computing kpt #: 269 total cpu time spent up to now is 36.0 secs Computing kpt #: 270 total cpu time spent up to now is 36.1 secs Computing kpt #: 271 total cpu time spent up to now is 36.2 secs Computing kpt #: 272 total cpu time spent up to now is 36.3 secs Computing kpt #: 273 total cpu time spent up to now is 36.5 secs Computing kpt #: 274 total cpu time spent up to now is 36.6 secs Computing kpt #: 275 total cpu time spent up to now is 36.7 secs Computing kpt #: 276 total cpu time spent up to now is 36.8 secs Computing kpt #: 277 total cpu time spent up to now is 36.9 secs Computing kpt #: 278 total cpu time spent up to now is 37.0 secs Computing kpt #: 279 total cpu time spent up to now is 37.2 secs Computing kpt #: 280 total cpu time spent up to now is 37.3 secs Computing kpt #: 281 total cpu time spent up to now is 37.4 secs Computing kpt #: 282 total cpu time spent up to now is 37.5 secs Computing kpt #: 283 total cpu time spent up to now is 37.6 secs Computing kpt #: 284 total cpu time spent up to now is 37.8 secs Computing kpt #: 285 total cpu time spent up to now is 37.9 secs Computing kpt #: 286 total cpu time spent up to now is 38.0 secs Computing kpt #: 287 total cpu time spent up to now is 38.1 secs Computing kpt #: 288 total cpu time spent up to now is 38.2 secs Computing kpt #: 289 total cpu time spent up to now is 38.4 secs Computing kpt #: 290 total cpu time spent up to now is 38.5 secs Computing kpt #: 291 total cpu time spent up to now is 38.6 secs Computing kpt #: 292 total cpu time spent up to now is 38.7 secs Computing kpt #: 293 total cpu time spent up to now is 38.8 secs Computing kpt #: 294 total cpu time spent up to now is 38.9 secs Computing kpt #: 295 total cpu time spent up to now is 39.0 secs Computing kpt #: 296 total cpu time spent up to now is 39.1 secs Computing kpt #: 297 total cpu time spent up to now is 39.2 secs Computing kpt #: 298 total cpu time spent up to now is 39.3 secs Computing kpt #: 299 total cpu time spent up to now is 39.4 secs Computing kpt #: 300 total cpu time spent up to now is 39.5 secs Computing kpt #: 301 total cpu time spent up to now is 39.6 secs Computing kpt #: 302 total cpu time spent up to now is 39.8 secs Computing kpt #: 303 total cpu time spent up to now is 39.9 secs Computing kpt #: 304 total cpu time spent up to now is 40.0 secs Computing kpt #: 305 total cpu time spent up to now is 40.1 secs Computing kpt #: 306 total cpu time spent up to now is 40.2 secs Computing kpt #: 307 total cpu time spent up to now is 40.3 secs Computing kpt #: 308 total cpu time spent up to now is 40.5 secs Computing kpt #: 309 total cpu time spent up to now is 40.6 secs Computing kpt #: 310 total cpu time spent up to now is 40.7 secs Computing kpt #: 311 total cpu time spent up to now is 40.8 secs Computing kpt #: 312 total cpu time spent up to now is 40.9 secs Computing kpt #: 313 total cpu time spent up to now is 41.0 secs Computing kpt #: 314 total cpu time spent up to now is 41.1 secs Computing kpt #: 315 total cpu time spent up to now is 41.2 secs Computing kpt #: 316 total cpu time spent up to now is 41.3 secs Computing kpt #: 317 total cpu time spent up to now is 41.4 secs Computing kpt #: 318 total cpu time spent up to now is 41.5 secs Computing kpt #: 319 total cpu time spent up to now is 41.6 secs Computing kpt #: 320 total cpu time spent up to now is 41.7 secs Computing kpt #: 321 total cpu time spent up to now is 41.8 secs Computing kpt #: 322 total cpu time spent up to now is 41.9 secs Computing kpt #: 323 total cpu time spent up to now is 42.0 secs Computing kpt #: 324 total cpu time spent up to now is 42.1 secs Computing kpt #: 325 total cpu time spent up to now is 42.2 secs Computing kpt #: 326 total cpu time spent up to now is 42.3 secs Computing kpt #: 327 total cpu time spent up to now is 42.4 secs Computing kpt #: 328 total cpu time spent up to now is 42.5 secs Computing kpt #: 329 total cpu time spent up to now is 42.6 secs Computing kpt #: 330 total cpu time spent up to now is 42.7 secs Computing kpt #: 331 total cpu time spent up to now is 42.8 secs Computing kpt #: 332 total cpu time spent up to now is 42.9 secs Computing kpt #: 333 total cpu time spent up to now is 42.9 secs Computing kpt #: 334 total cpu time spent up to now is 43.0 secs Computing kpt #: 335 total cpu time spent up to now is 43.1 secs Computing kpt #: 336 total cpu time spent up to now is 43.2 secs Computing kpt #: 337 total cpu time spent up to now is 43.3 secs Computing kpt #: 338 total cpu time spent up to now is 43.4 secs Computing kpt #: 339 total cpu time spent up to now is 43.5 secs Computing kpt #: 340 total cpu time spent up to now is 43.5 secs Computing kpt #: 341 total cpu time spent up to now is 43.6 secs Computing kpt #: 342 total cpu time spent up to now is 43.7 secs Computing kpt #: 343 total cpu time spent up to now is 43.8 secs Computing kpt #: 344 total cpu time spent up to now is 43.9 secs Computing kpt #: 345 total cpu time spent up to now is 44.0 secs Computing kpt #: 346 total cpu time spent up to now is 44.0 secs Computing kpt #: 347 total cpu time spent up to now is 44.1 secs Computing kpt #: 348 total cpu time spent up to now is 44.2 secs Computing kpt #: 349 total cpu time spent up to now is 44.3 secs Computing kpt #: 350 total cpu time spent up to now is 44.4 secs ethr = 5.00E-08, avg # of iterations = 13.4 total cpu time spent up to now is 44.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7854 -5.7854 3.0213 3.0213 5.5998 5.5998 6.0390 6.0390 6.0390 6.0390 11.8756 11.8756 12.6762 12.6762 12.6762 12.6762 13.9448 13.9448 k = 0.0094-0.0054 0.0077 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7845 -5.7845 3.0160 3.0160 5.6015 5.6015 6.0374 6.0374 6.0436 6.0436 11.8689 11.8689 12.6608 12.6608 12.6737 12.6737 13.9411 13.9411 k = 0.0189-0.0109 0.0154 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7820 -5.7820 3.0002 3.0002 5.6060 5.6060 6.0325 6.0325 6.0578 6.0578 11.8479 11.8479 12.6168 12.6168 12.6666 12.6666 13.9227 13.9227 k = 0.0283-0.0163 0.0231 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0787 -13.0787 -13.0786 -13.0786 -5.7778 -5.7778 2.9745 2.9745 5.6116 5.6116 6.0245 6.0245 6.0825 6.0825 11.8106 11.8106 12.5510 12.5510 12.6554 12.6554 13.8881 13.8881 k = 0.0377-0.0218 0.0308 ( 2085 PWs) bands (ev): -14.1153 -14.1153 -14.1153 -14.1153 -13.0803 -13.0803 -13.0787 -13.0787 -13.0785 -13.0785 -5.7719 -5.7719 2.9398 2.9398 5.6162 5.6162 6.0133 6.0133 6.1190 6.1190 11.7532 11.7532 12.4728 12.4728 12.6412 12.6412 13.8403 13.8403 k = 0.0472-0.0272 0.0385 ( 2085 PWs) bands (ev): -14.1153 -14.1153 -14.1153 -14.1153 -13.0803 -13.0803 -13.0787 -13.0787 -13.0785 -13.0785 -5.7643 -5.7643 2.8971 2.8971 5.6179 5.6179 5.9991 5.9991 6.1680 6.1680 11.6718 11.6718 12.3932 12.3932 12.6251 12.6251 13.7817 13.7817 k = 0.0566-0.0327 0.0462 ( 2081 PWs) bands (ev): -14.1153 -14.1153 -14.1153 -14.1153 -13.0802 -13.0802 -13.0788 -13.0788 -13.0784 -13.0784 -5.7550 -5.7550 2.8476 2.8476 5.6154 5.6154 5.9819 5.9819 6.2296 6.2296 11.5636 11.5636 12.3209 12.3209 12.6081 12.6081 13.7145 13.7145 k = 0.0660-0.0381 0.0539 ( 2073 PWs) bands (ev): -14.1153 -14.1153 -14.1152 -14.1152 -13.0801 -13.0801 -13.0788 -13.0788 -13.0783 -13.0783 -5.7441 -5.7441 2.7925 2.7925 5.6081 5.6081 5.9618 5.9618 6.3028 6.3028 11.4293 11.4293 12.2608 12.2608 12.5912 12.5912 13.6404 13.6404 k = 0.0755-0.0436 0.0616 ( 2073 PWs) bands (ev): -14.1152 -14.1152 -14.1152 -14.1152 -13.0800 -13.0800 -13.0789 -13.0789 -13.0782 -13.0782 -5.7316 -5.7316 2.7330 2.7330 5.5959 5.5959 5.9389 5.9389 6.3861 6.3861 11.2733 11.2733 12.2135 12.2135 12.5752 12.5752 13.5611 13.5611 k = 0.0849-0.0490 0.0693 ( 2065 PWs) bands (ev): -14.1152 -14.1152 -14.1152 -14.1152 -13.0799 -13.0799 -13.0790 -13.0790 -13.0781 -13.0781 -5.7175 -5.7175 2.6700 2.6700 5.5794 5.5794 5.9135 5.9135 6.4778 6.4778 11.1014 11.1014 12.1772 12.1772 12.5609 12.5609 13.4778 13.4778 k = 0.0943-0.0545 0.0770 ( 2065 PWs) bands (ev): -14.1152 -14.1152 -14.1151 -14.1151 -13.0799 -13.0799 -13.0791 -13.0791 -13.0779 -13.0779 -5.7018 -5.7018 2.6047 2.6047 5.5589 5.5589 5.8856 5.8856 6.5757 6.5757 10.9193 10.9193 12.1497 12.1497 12.5487 12.5487 13.3918 13.3918 k = 0.1038-0.0599 0.0847 ( 2065 PWs) bands (ev): -14.1151 -14.1151 -14.1150 -14.1150 -13.0798 -13.0798 -13.0792 -13.0792 -13.0777 -13.0777 -5.6845 -5.6845 2.5376 2.5376 5.5348 5.5348 5.8554 5.8554 6.6778 6.6778 10.7322 10.7322 12.1293 12.1293 12.5391 12.5391 13.3039 13.3039 k = 0.1132-0.0654 0.0924 ( 2061 PWs) bands (ev): -14.1151 -14.1151 -14.1150 -14.1150 -13.0797 -13.0797 -13.0793 -13.0793 -13.0775 -13.0775 -5.6657 -5.6657 2.4698 2.4698 5.5077 5.5077 5.8231 5.8231 6.7815 6.7815 10.5444 10.5444 12.1148 12.1148 12.5323 12.5323 13.2149 13.2149 k = 0.1226-0.0708 0.1001 ( 2045 PWs) bands (ev): -14.1150 -14.1150 -14.1149 -14.1149 -13.0797 -13.0797 -13.0794 -13.0794 -13.0772 -13.0772 -5.6453 -5.6453 2.4016 2.4016 5.4779 5.4779 5.7888 5.7888 6.8842 6.8842 10.3599 10.3599 12.1053 12.1053 12.5287 12.5287 13.1255 13.1255 k = 0.1321-0.0763 0.1078 ( 2037 PWs) bands (ev): -14.1150 -14.1150 -14.1148 -14.1148 -13.0797 -13.0797 -13.0796 -13.0796 -13.0770 -13.0770 -5.6236 -5.6236 2.3338 2.3338 5.4457 5.4457 5.7528 5.7528 6.9826 6.9826 10.1830 10.1830 12.1003 12.1003 12.5282 12.5282 13.0360 13.0360 k = 0.1415-0.0817 0.1155 ( 2045 PWs) bands (ev): -14.1150 -14.1150 -14.1148 -14.1148 -13.0797 -13.0797 -13.0796 -13.0796 -13.0766 -13.0766 -5.6004 -5.6004 2.2667 2.2667 5.4115 5.4115 5.7152 5.7152 7.0730 7.0730 10.0182 10.0182 12.0994 12.0994 12.5310 12.5310 12.9471 12.9471 k = 0.1509-0.0871 0.1232 ( 2045 PWs) bands (ev): -14.1149 -14.1149 -14.1147 -14.1147 -13.0799 -13.0799 -13.0796 -13.0796 -13.0763 -13.0763 -5.5758 -5.5758 2.2008 2.2008 5.3755 5.3755 5.6762 5.6762 7.1503 7.1503 9.8706 9.8706 12.1024 12.1024 12.5372 12.5372 12.8589 12.8589 k = 0.1604-0.0926 0.1309 ( 2053 PWs) bands (ev): -14.1149 -14.1149 -14.1146 -14.1146 -13.0801 -13.0801 -13.0796 -13.0796 -13.0760 -13.0760 -5.5499 -5.5499 2.1365 2.1365 5.3380 5.3380 5.6360 5.6360 7.2089 7.2089 9.7464 9.7464 12.1090 12.1090 12.5467 12.5467 12.7718 12.7718 k = 0.1698-0.0980 0.1387 ( 2057 PWs) bands (ev): -14.1148 -14.1148 -14.1145 -14.1145 -13.0803 -13.0803 -13.0795 -13.0795 -13.0756 -13.0756 -5.5227 -5.5227 2.0740 2.0740 5.2992 5.2992 5.5947 5.5947 7.2427 7.2427 9.6519 9.6519 12.1190 12.1190 12.5594 12.5594 12.6860 12.6860 k = 0.1792-0.1035 0.1464 ( 2061 PWs) bands (ev): -14.1148 -14.1148 -14.1144 -14.1144 -13.0805 -13.0805 -13.0795 -13.0795 -13.0752 -13.0752 -5.4943 -5.4943 2.0137 2.0137 5.2594 5.2594 5.5527 5.5527 7.2462 7.2462 9.5927 9.5927 12.1324 12.1324 12.5753 12.5753 12.6019 12.6019 k = 0.1887-0.1089 0.1541 ( 2053 PWs) bands (ev): -14.1148 -14.1148 -14.1143 -14.1143 -13.0807 -13.0807 -13.0795 -13.0795 -13.0748 -13.0748 -5.4648 -5.4648 1.9557 1.9557 5.2188 5.2188 5.5100 5.5100 7.2159 7.2159 9.5723 9.5723 12.1489 12.1489 12.5190 12.5190 12.5947 12.5947 k = 0.1981-0.1144 0.1618 ( 2049 PWs) bands (ev): -14.1148 -14.1148 -14.1142 -14.1142 -13.0810 -13.0810 -13.0795 -13.0795 -13.0743 -13.0743 -5.4342 -5.4342 1.9003 1.9003 5.1775 5.1775 5.4668 5.4668 7.1517 7.1517 9.5908 9.5908 12.1683 12.1683 12.4382 12.4382 12.6168 12.6168 k = 0.2075-0.1198 0.1695 ( 2049 PWs) bands (ev): -14.1147 -14.1147 -14.1141 -14.1141 -13.0813 -13.0813 -13.0795 -13.0795 -13.0739 -13.0739 -5.4026 -5.4026 1.8477 1.8477 5.1358 5.1358 5.4233 5.4233 7.0569 7.0569 9.6450 9.6450 12.1907 12.1907 12.3594 12.3594 12.6419 12.6419 k = 0.2170-0.1253 0.1772 ( 2053 PWs) bands (ev): -14.1147 -14.1147 -14.1140 -14.1140 -13.0815 -13.0815 -13.0795 -13.0795 -13.0735 -13.0735 -5.3700 -5.3700 1.7981 1.7981 5.0938 5.0938 5.3797 5.3797 6.9365 6.9365 9.7297 9.7297 12.2157 12.2157 12.2825 12.2825 12.6697 12.6697 k = 0.2264-0.1307 0.1849 ( 2053 PWs) bands (ev): -14.1147 -14.1147 -14.1139 -14.1139 -13.0818 -13.0818 -13.0795 -13.0795 -13.0730 -13.0730 -5.3367 -5.3367 1.7516 1.7516 5.0517 5.0517 5.3361 5.3361 6.7964 6.7964 9.8393 9.8393 12.2078 12.2078 12.2433 12.2433 12.7002 12.7002 k = 0.2358-0.1362 0.1926 ( 2045 PWs) bands (ev): -14.1147 -14.1147 -14.1138 -14.1138 -13.0821 -13.0821 -13.0795 -13.0795 -13.0725 -13.0725 -5.3026 -5.3026 1.7084 1.7084 5.0097 5.0097 5.2927 5.2927 6.6415 6.6415 9.9684 9.9684 12.1352 12.1352 12.2732 12.2732 12.7331 12.7331 k = 0.2453-0.1416 0.2003 ( 2045 PWs) bands (ev): -14.1147 -14.1147 -14.1137 -14.1137 -13.0825 -13.0825 -13.0795 -13.0795 -13.0721 -13.0721 -5.2678 -5.2678 1.6687 1.6687 4.9680 4.9680 5.2496 5.2496 6.4762 6.4762 10.1127 10.1127 12.0649 12.0649 12.3053 12.3053 12.7684 12.7684 k = 0.2547-0.1471 0.2080 ( 2045 PWs) bands (ev): -14.1147 -14.1147 -14.1136 -14.1136 -13.0828 -13.0828 -13.0795 -13.0795 -13.0716 -13.0716 -5.2326 -5.2326 1.6325 1.6325 4.9266 4.9266 5.2069 5.2069 6.3037 6.3037 10.2689 10.2689 11.9968 11.9968 12.3395 12.3395 12.8058 12.8058 k = 0.2642-0.1525 0.2157 ( 2045 PWs) bands (ev): -14.1148 -14.1148 -14.1135 -14.1135 -13.0831 -13.0831 -13.0795 -13.0795 -13.0711 -13.0711 -5.1969 -5.1969 1.6000 1.6000 4.8857 4.8857 5.1649 5.1649 6.1266 6.1266 10.4344 10.4344 11.9311 11.9311 12.3755 12.3755 12.8451 12.8451 k = 0.2736-0.1580 0.2234 ( 2048 PWs) bands (ev): -14.1148 -14.1148 -14.1134 -14.1134 -13.0835 -13.0835 -13.0795 -13.0795 -13.0707 -13.0707 -5.1609 -5.1609 1.5713 1.5713 4.8455 4.8455 5.1236 5.1236 5.9466 5.9466 10.6069 10.6069 11.8678 11.8678 12.4132 12.4132 12.8861 12.8861 k = 0.2830-0.1634 0.2311 ( 2056 PWs) bands (ev): -14.1148 -14.1148 -14.1133 -14.1133 -13.0838 -13.0838 -13.0795 -13.0795 -13.0702 -13.0702 -5.1247 -5.1247 1.5465 1.5465 4.8061 4.8061 5.0831 5.0831 5.7652 5.7652 10.7850 10.7850 11.8069 11.8069 12.4523 12.4523 12.9287 12.9287 k = 0.2925-0.1688 0.2388 ( 2060 PWs) bands (ev): -14.1148 -14.1148 -14.1132 -14.1132 -13.0842 -13.0842 -13.0795 -13.0795 -13.0698 -13.0698 -5.0885 -5.0885 1.5258 1.5258 4.7675 4.7675 5.0436 5.0436 5.5837 5.5837 10.9672 10.9672 11.7485 11.7485 12.4927 12.4927 12.9725 12.9725 k = 0.3019-0.1743 0.2465 ( 2060 PWs) bands (ev): -14.1149 -14.1149 -14.1131 -14.1131 -13.0846 -13.0846 -13.0795 -13.0795 -13.0693 -13.0693 -5.0524 -5.0524 1.5093 1.5093 4.7299 4.7299 5.0051 5.0051 5.4028 5.4028 11.1524 11.1524 11.6925 11.6925 12.5342 12.5342 13.0175 13.0175 k = 0.3113-0.1797 0.2542 ( 2052 PWs) bands (ev): -14.1149 -14.1149 -14.1130 -14.1130 -13.0849 -13.0849 -13.0795 -13.0795 -13.0689 -13.0689 -5.0166 -5.0166 1.4970 1.4970 4.6934 4.6934 4.9679 4.9679 5.2233 5.2233 11.3396 11.3396 11.6390 11.6390 12.5765 12.5765 13.0632 13.0632 k = 0.3208-0.1852 0.2619 ( 2064 PWs) bands (ev): -14.1150 -14.1150 -14.1129 -14.1129 -13.0853 -13.0853 -13.0795 -13.0795 -13.0684 -13.0684 -4.9811 -4.9811 1.4891 1.4891 4.6580 4.6580 4.9318 4.9318 5.0458 5.0458 11.5278 11.5278 11.5880 11.5880 12.6195 12.6195 13.1096 13.1096 k = 0.3302-0.1906 0.2696 ( 2064 PWs) bands (ev): -14.1150 -14.1150 -14.1128 -14.1128 -13.0857 -13.0857 -13.0795 -13.0795 -13.0680 -13.0680 -4.9461 -4.9461 1.4857 1.4857 4.6237 4.6237 4.8709 4.8709 4.8972 4.8972 11.5396 11.5396 11.7162 11.7162 12.6631 12.6631 13.1562 13.1562 k = 0.3396-0.1961 0.2773 ( 2064 PWs) bands (ev): -14.1151 -14.1151 -14.1127 -14.1127 -13.0860 -13.0860 -13.0795 -13.0795 -13.0676 -13.0676 -4.9119 -4.9119 1.4868 1.4868 4.5896 4.5896 4.6999 4.6999 4.8640 4.8640 11.4937 11.4937 11.9037 11.9037 12.7070 12.7070 13.2029 13.2029 k = 0.3491-0.2015 0.2850 ( 2072 PWs) bands (ev): -14.1151 -14.1151 -14.1126 -14.1126 -13.0864 -13.0864 -13.0795 -13.0795 -13.0672 -13.0672 -4.8785 -4.8785 1.4926 1.4926 4.5199 4.5199 4.5690 4.5690 4.8322 4.8322 11.4504 11.4504 12.0893 12.0893 12.7513 12.7513 13.2493 13.2493 k = 0.3585-0.2070 0.2927 ( 2068 PWs) bands (ev): -14.1152 -14.1152 -14.1125 -14.1125 -13.0867 -13.0867 -13.0795 -13.0795 -13.0668 -13.0668 -4.8461 -4.8461 1.5031 1.5031 4.3597 4.3597 4.5338 4.5338 4.8021 4.8021 11.4097 11.4097 12.2716 12.2716 12.7962 12.7962 13.2952 13.2952 k = 0.3679-0.2124 0.3004 ( 2068 PWs) bands (ev): -14.1153 -14.1153 -14.1124 -14.1124 -13.0871 -13.0871 -13.0795 -13.0795 -13.0664 -13.0664 -4.8148 -4.8148 1.5183 1.5183 4.1981 4.1981 4.5051 4.5051 4.7736 4.7736 11.3715 11.3715 12.4486 12.4486 12.8426 12.8426 13.3402 13.3402 k = 0.3774-0.2179 0.3081 ( 2068 PWs) bands (ev): -14.1153 -14.1153 -14.1124 -14.1124 -13.0874 -13.0874 -13.0795 -13.0795 -13.0661 -13.0661 -4.7849 -4.7849 1.5384 1.5384 4.0401 4.0401 4.4785 4.4785 4.7469 4.7469 11.3360 11.3360 12.6162 12.6162 12.8934 12.8934 13.3841 13.3841 k = 0.3868-0.2233 0.3158 ( 2072 PWs) bands (ev): -14.1154 -14.1154 -14.1123 -14.1123 -13.0877 -13.0877 -13.0795 -13.0795 -13.0658 -13.0658 -4.7565 -4.7565 1.5634 1.5634 3.8862 3.8862 4.4539 4.4539 4.7219 4.7219 11.3030 11.3030 12.7637 12.7637 12.9579 12.9579 13.4265 13.4265 k = 0.3962-0.2288 0.3235 ( 2072 PWs) bands (ev): -14.1154 -14.1154 -14.1122 -14.1122 -13.0880 -13.0880 -13.0795 -13.0795 -13.0655 -13.0655 -4.7297 -4.7297 1.5932 1.5932 3.7368 3.7368 4.4310 4.4310 4.6987 4.6987 11.2727 11.2727 12.8695 12.8695 13.0564 13.0564 13.4670 13.4670 k = 0.4057-0.2342 0.3312 ( 2072 PWs) bands (ev): -14.1155 -14.1155 -14.1122 -14.1122 -13.0883 -13.0883 -13.0795 -13.0795 -13.0652 -13.0652 -4.7047 -4.7047 1.6278 1.6278 3.5921 3.5921 4.4101 4.4101 4.6773 4.6773 11.2450 11.2450 12.9332 12.9332 13.1877 13.1877 13.5054 13.5054 k = 0.4151-0.2397 0.3389 ( 2072 PWs) bands (ev): -14.1155 -14.1155 -14.1121 -14.1121 -13.0886 -13.0886 -13.0795 -13.0795 -13.0649 -13.0649 -4.6816 -4.6816 1.6671 1.6671 3.4524 3.4524 4.3910 4.3910 4.6579 4.6579 11.2199 11.2199 12.9775 12.9775 13.3277 13.3277 13.5414 13.5414 k = 0.4245-0.2451 0.3466 ( 2064 PWs) bands (ev): -14.1156 -14.1156 -14.1121 -14.1121 -13.0888 -13.0888 -13.0795 -13.0795 -13.0647 -13.0647 -4.6605 -4.6605 1.7110 1.7110 3.3182 3.3182 4.3738 4.3738 4.6405 4.6405 11.1974 11.1974 13.0132 13.0132 13.4638 13.4638 13.5746 13.5746 k = 0.4340-0.2505 0.3543 ( 2072 PWs) bands (ev): -14.1156 -14.1156 -14.1120 -14.1120 -13.0890 -13.0890 -13.0795 -13.0795 -13.0645 -13.0645 -4.6416 -4.6416 1.7592 1.7592 3.1900 3.1900 4.3586 4.3586 4.6250 4.6250 11.1776 11.1776 13.0436 13.0436 13.5909 13.5909 13.6047 13.6047 k = 0.4434-0.2560 0.3620 ( 2072 PWs) bands (ev): -14.1157 -14.1157 -14.1120 -14.1120 -13.0892 -13.0892 -13.0795 -13.0795 -13.0643 -13.0643 -4.6250 -4.6250 1.8111 1.8111 3.0683 3.0683 4.3453 4.3453 4.6115 4.6115 11.1604 11.1604 13.0696 13.0696 13.6315 13.6315 13.7064 13.7064 k = 0.4528-0.2614 0.3697 ( 2072 PWs) bands (ev): -14.1157 -14.1157 -14.1120 -14.1120 -13.0893 -13.0893 -13.0795 -13.0795 -13.0641 -13.0641 -4.6107 -4.6107 1.8660 1.8660 2.9541 2.9541 4.3340 4.3340 4.6000 4.6000 11.1459 11.1459 13.0917 13.0917 13.6546 13.6546 13.8081 13.8081 k = 0.4623-0.2669 0.3774 ( 2072 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0895 -13.0895 -13.0795 -13.0795 -13.0640 -13.0640 -4.5990 -4.5990 1.9225 1.9225 2.8490 2.8490 4.3248 4.3248 4.5906 4.5906 11.1340 11.1340 13.1098 13.1098 13.6739 13.6739 13.8941 13.8941 k = 0.4717-0.2723 0.3851 ( 2080 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0896 -13.0896 -13.0795 -13.0795 -13.0639 -13.0639 -4.5897 -4.5897 1.9781 1.9781 2.7555 2.7555 4.3176 4.3176 4.5833 4.5833 11.1247 11.1247 13.1240 13.1240 13.6891 13.6891 13.9628 13.9628 k = 0.4811-0.2778 0.3928 ( 2072 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0896 -13.0896 -13.0795 -13.0795 -13.0638 -13.0638 -4.5831 -4.5831 2.0282 2.0282 2.6782 2.6782 4.3124 4.3124 4.5781 4.5781 11.1181 11.1181 13.1342 13.1342 13.7000 13.7000 14.0130 14.0130 k = 0.4906-0.2832 0.4005 ( 2064 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5791 -4.5791 2.0652 2.0652 2.6250 2.6250 4.3093 4.3093 4.5749 4.5749 11.1141 11.1141 13.1403 13.1403 13.7067 13.7067 14.0435 14.0435 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5778 -4.5778 2.0792 2.0792 2.6055 2.6055 4.3083 4.3083 4.5739 4.5739 11.1128 11.1128 13.1423 13.1423 13.7089 13.7089 14.0537 14.0537 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5778 -4.5778 2.0792 2.0792 2.6055 2.6055 4.3083 4.3083 4.5739 4.5739 11.1128 11.1128 13.1423 13.1423 13.7089 13.7089 14.0537 14.0537 k = 0.5000-0.2780 0.4158 ( 2064 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5777 -4.5777 2.0742 2.0742 2.6066 2.6066 4.3115 4.3115 4.5771 4.5771 11.1166 11.1166 13.1366 13.1366 13.7024 13.7024 14.0517 14.0517 k = 0.5000-0.2673 0.4234 ( 2066 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0794 -13.0794 -13.0638 -13.0638 -4.5774 -4.5774 2.0595 2.0595 2.6100 2.6100 4.3198 4.3198 4.5879 4.5879 11.1279 11.1279 13.1182 13.1182 13.6845 13.6845 14.0458 14.0458 k = 0.5000-0.2566 0.4309 ( 2070 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0896 -13.0896 -13.0794 -13.0794 -13.0639 -13.0639 -4.5769 -4.5769 2.0357 2.0357 2.6158 2.6158 4.3290 4.3290 4.6098 4.6098 11.1468 11.1468 13.0840 13.0840 13.6601 13.6601 14.0359 14.0359 k = 0.5000-0.2459 0.4385 ( 2070 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0895 -13.0895 -13.0794 -13.0794 -13.0640 -13.0640 -4.5763 -4.5763 2.0039 2.0039 2.6238 2.6238 4.3341 4.3341 4.6468 4.6468 11.1729 11.1729 13.0293 13.0293 13.6358 13.6358 14.0222 14.0222 k = 0.5000-0.2352 0.4460 ( 2066 PWs) bands (ev): -14.1157 -14.1157 -14.1119 -14.1119 -13.0894 -13.0894 -13.0793 -13.0793 -13.0641 -13.0641 -4.5755 -4.5755 1.9655 1.9655 2.6340 2.6340 4.3317 4.3317 4.7012 4.7012 11.2060 11.2060 12.9508 12.9508 13.6180 13.6180 14.0048 14.0048 k = 0.5000-0.2245 0.4536 ( 2070 PWs) bands (ev): -14.1157 -14.1157 -14.1119 -14.1119 -13.0893 -13.0893 -13.0793 -13.0793 -13.0642 -13.0642 -4.5746 -4.5746 1.9217 1.9217 2.6466 2.6466 4.3208 4.3208 4.7727 4.7727 11.2459 11.2459 12.8474 12.8474 13.6103 13.6103 13.9838 13.9838 k = 0.5000-0.2138 0.4612 ( 2070 PWs) bands (ev): -14.1156 -14.1156 -14.1119 -14.1119 -13.0892 -13.0892 -13.0792 -13.0792 -13.0644 -13.0644 -4.5734 -4.5734 1.8739 1.8739 2.6613 2.6613 4.3023 4.3023 4.8593 4.8593 11.2922 11.2922 12.7214 12.7214 13.6138 13.6138 13.9595 13.9595 k = 0.5000-0.2031 0.4687 ( 2070 PWs) bands (ev): -14.1156 -14.1156 -14.1119 -14.1119 -13.0890 -13.0890 -13.0791 -13.0791 -13.0646 -13.0646 -4.5722 -4.5722 1.8233 1.8233 2.6783 2.6783 4.2775 4.2775 4.9585 4.9585 11.3444 11.3444 12.5763 12.5763 13.6275 13.6275 13.9320 13.9320 k = 0.5000-0.1925 0.4763 ( 2074 PWs) bands (ev): -14.1155 -14.1155 -14.1119 -14.1119 -13.0889 -13.0889 -13.0790 -13.0790 -13.0648 -13.0648 -4.5709 -4.5709 1.7710 1.7710 2.6974 2.6974 4.2475 4.2475 5.0683 5.0683 11.4020 11.4020 12.4161 12.4161 13.6498 13.6498 13.9018 13.9018 k = 0.5000-0.1818 0.4838 ( 2072 PWs) bands (ev): -14.1155 -14.1155 -14.1119 -14.1119 -13.0887 -13.0887 -13.0789 -13.0789 -13.0650 -13.0650 -4.5694 -4.5694 1.7180 1.7180 2.7188 2.7188 4.2132 4.2132 5.1871 5.1871 11.4641 11.4641 12.2447 12.2447 13.6789 13.6789 13.8699 13.8699 k = 0.5000-0.1711 0.4914 ( 2072 PWs) bands (ev): -14.1154 -14.1154 -14.1119 -14.1119 -13.0885 -13.0885 -13.0788 -13.0788 -13.0652 -13.0652 -4.5679 -4.5679 1.6651 1.6651 2.7422 2.7422 4.1753 4.1753 5.3135 5.3135 11.5292 11.5292 12.0659 12.0659 13.7107 13.7107 13.8396 13.8396 k = 0.5000-0.1604 0.4990 ( 2072 PWs) bands (ev): -14.1154 -14.1154 -14.1119 -14.1119 -13.0883 -13.0883 -13.0786 -13.0786 -13.0655 -13.0655 -4.5663 -4.5663 1.6129 1.6129 2.7678 2.7678 4.1342 4.1342 5.4462 5.4462 11.5921 11.5921 11.8868 11.8868 13.7307 13.7307 13.8252 13.8252 k = 0.5000-0.1497 0.5065 ( 2076 PWs) bands (ev): -14.1153 -14.1153 -14.1119 -14.1119 -13.0882 -13.0882 -13.0784 -13.0784 -13.0658 -13.0658 -4.5647 -4.5647 1.5622 1.5622 2.7955 2.7955 4.0904 4.0904 5.5844 5.5844 11.6055 11.6055 11.7561 11.7561 13.7142 13.7142 13.8512 13.8512 k = 0.5000-0.1390 0.5141 ( 2076 PWs) bands (ev): -14.1152 -14.1152 -14.1119 -14.1119 -13.0880 -13.0880 -13.0782 -13.0782 -13.0661 -13.0661 -4.5631 -4.5631 1.5134 1.5134 2.8251 2.8251 4.0444 4.0444 5.7271 5.7271 11.4582 11.4582 11.7865 11.7865 13.6757 13.6757 13.9032 13.9032 k = 0.5000-0.1283 0.5217 ( 2074 PWs) bands (ev): -14.1152 -14.1152 -14.1119 -14.1119 -13.0878 -13.0878 -13.0780 -13.0780 -13.0664 -13.0664 -4.5614 -4.5614 1.4668 1.4668 2.8568 2.8568 3.9964 3.9964 5.8733 5.8733 11.2688 11.2688 11.8600 11.8600 13.6294 13.6294 13.9670 13.9670 k = 0.5000-0.1176 0.5292 ( 2074 PWs) bands (ev): -14.1151 -14.1151 -14.1119 -14.1119 -13.0876 -13.0876 -13.0778 -13.0778 -13.0667 -13.0667 -4.5598 -4.5598 1.4230 1.4230 2.8904 2.8904 3.9468 3.9468 6.0221 6.0221 11.0742 11.0742 11.9409 11.9409 13.5788 13.5788 14.0392 14.0392 k = 0.5000-0.1069 0.5368 ( 2082 PWs) bands (ev): -14.1151 -14.1151 -14.1119 -14.1119 -13.0875 -13.0875 -13.0776 -13.0776 -13.0670 -13.0670 -4.5583 -4.5583 1.3821 1.3821 2.9258 2.9258 3.8960 3.8960 6.1725 6.1725 10.8796 10.8796 12.0246 12.0246 13.5251 13.5251 14.1191 14.1191 k = 0.5000-0.0962 0.5443 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1119 -14.1119 -13.0873 -13.0873 -13.0773 -13.0773 -13.0673 -13.0673 -4.5568 -4.5568 1.3444 1.3444 2.9632 2.9632 3.8442 3.8442 6.3232 6.3232 10.6876 10.6876 12.1099 12.1099 13.4686 13.4686 14.2063 14.2063 k = 0.5000-0.0855 0.5519 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1119 -14.1119 -13.0872 -13.0872 -13.0771 -13.0771 -13.0677 -13.0677 -4.5554 -4.5554 1.3103 1.3103 3.0022 3.0022 3.7916 3.7916 6.4729 6.4729 10.5001 10.5001 12.1959 12.1959 13.4097 13.4097 14.3007 14.3007 k = 0.5000-0.0748 0.5595 ( 2074 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0871 -13.0871 -13.0768 -13.0768 -13.0680 -13.0680 -4.5541 -4.5541 1.2797 1.2797 3.0430 3.0430 3.7385 3.7385 6.6198 6.6198 10.3193 10.3193 12.2820 12.2820 13.3484 13.3484 14.4024 14.4024 k = 0.5000-0.0642 0.5670 ( 2074 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0870 -13.0870 -13.0766 -13.0766 -13.0683 -13.0683 -4.5530 -4.5530 1.2529 1.2529 3.0854 3.0854 3.6851 3.6851 6.7615 6.7615 10.1477 10.1477 12.3677 12.3677 13.2850 13.2850 14.5112 14.5112 k = 0.5000-0.0535 0.5746 ( 2090 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0869 -13.0869 -13.0763 -13.0763 -13.0686 -13.0686 -4.5520 -4.5520 1.2301 1.2301 3.1293 3.1293 3.6316 3.6316 6.8950 6.8950 9.9887 9.9887 12.4526 12.4526 13.2194 13.2194 14.6271 14.6271 k = 0.5000-0.0428 0.5821 ( 2088 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0868 -13.0868 -13.0761 -13.0761 -13.0688 -13.0688 -4.5512 -4.5512 1.2112 1.2112 3.1746 3.1746 3.5784 3.5784 7.0164 7.0164 9.8462 9.8462 12.5363 12.5363 13.1519 13.1519 14.7497 14.7497 k = 0.5000-0.0321 0.5897 ( 2088 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0759 -13.0759 -13.0691 -13.0691 -4.5505 -4.5505 1.1965 1.1965 3.2213 3.2213 3.5254 3.5254 7.1207 7.1207 9.7255 9.7255 12.6184 12.6184 13.0825 13.0825 14.8783 14.8783 k = 0.5000-0.0214 0.5973 ( 2088 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0758 -13.0758 -13.0692 -13.0692 -4.5500 -4.5500 1.1859 1.1859 3.2692 3.2692 3.4730 3.4730 7.2019 7.2019 9.6325 9.6325 12.6985 12.6985 13.0117 13.0117 15.0113 15.0113 k = 0.5000-0.0107 0.6048 ( 2088 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0693 -13.0693 -4.5497 -4.5497 1.1796 1.1796 3.3177 3.3177 3.4217 3.4217 7.2538 7.2538 9.5734 9.5734 12.7750 12.7750 12.9408 12.9408 15.1417 15.1417 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0694 -13.0694 -4.5496 -4.5496 1.1775 1.1775 3.3578 3.3578 3.3807 3.3807 7.2718 7.2718 9.5531 9.5531 12.8276 12.8276 12.8901 12.8901 15.2204 15.2204 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0694 -13.0694 -4.5496 -4.5496 1.1775 1.1775 3.3578 3.3578 3.3807 3.3807 7.2718 7.2718 9.5531 9.5531 12.8276 12.8276 12.8901 12.8901 15.2204 15.2204 k = 0.4934 0.0114 0.6124 ( 2094 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0693 -13.0693 -4.5499 -4.5499 1.1766 1.1766 3.3323 3.3323 3.4112 3.4112 7.2625 7.2625 9.5626 9.5626 12.7942 12.7942 12.9208 12.9208 15.1729 15.1729 k = 0.4868 0.0228 0.6124 ( 2094 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0693 -13.0693 -4.5508 -4.5508 1.1742 1.1742 3.2995 3.2995 3.4589 3.4589 7.2345 7.2345 9.5913 9.5913 12.7387 12.7387 12.9686 12.9686 15.0778 15.0778 k = 0.4803 0.0342 0.6124 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0758 -13.0758 -13.0692 -13.0692 -4.5522 -4.5522 1.1704 1.1704 3.2679 3.2679 3.5151 3.5151 7.1887 7.1887 9.6382 9.6382 12.6788 12.6788 13.0169 13.0169 14.9685 14.9685 k = 0.4737 0.0456 0.6124 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0759 -13.0759 -13.0691 -13.0691 -4.5540 -4.5540 1.1652 1.1652 3.2378 3.2378 3.5790 3.5790 7.1265 7.1265 9.7019 9.7019 12.6171 12.6171 13.0635 13.0635 14.8522 14.8522 k = 0.4671 0.0570 0.6124 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0760 -13.0760 -13.0690 -13.0690 -4.5561 -4.5561 1.1590 1.1590 3.2094 3.2094 3.6501 3.6501 7.0499 7.0499 9.7803 9.7803 12.5546 12.5546 13.1079 13.1079 14.7311 14.7311 k = 0.4605 0.0684 0.6124 ( 2086 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0866 -13.0866 -13.0762 -13.0762 -13.0689 -13.0689 -4.5585 -4.5585 1.1520 1.1520 3.1828 3.1828 3.7279 3.7279 6.9612 6.9612 9.8714 9.8714 12.4922 12.4922 13.1497 13.1497 14.6066 14.6066 k = 0.4539 0.0798 0.6124 ( 2088 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0866 -13.0866 -13.0763 -13.0763 -13.0688 -13.0688 -4.5610 -4.5610 1.1444 1.1444 3.1580 3.1580 3.8119 3.8119 6.8624 6.8624 9.9729 9.9729 12.4302 12.4302 13.1887 13.1887 14.4797 14.4797 k = 0.4474 0.0912 0.6124 ( 2088 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0866 -13.0866 -13.0765 -13.0765 -13.0686 -13.0686 -4.5636 -4.5636 1.1364 1.1364 3.1350 3.1350 3.9016 3.9016 6.7554 6.7554 10.0828 10.0828 12.3688 12.3688 13.2247 13.2247 14.3517 14.3517 k = 0.4408 0.1026 0.6124 ( 2085 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0866 -13.0866 -13.0767 -13.0767 -13.0685 -13.0685 -4.5662 -4.5662 1.1283 1.1283 3.1140 3.1140 3.9963 3.9963 6.6421 6.6421 10.1993 10.1993 12.3080 12.3080 13.2576 13.2576 14.2240 14.2240 k = 0.4342 0.1140 0.6124 ( 2089 PWs) bands (ev): -14.1149 -14.1149 -14.1118 -14.1118 -13.0866 -13.0866 -13.0768 -13.0768 -13.0683 -13.0683 -4.5687 -4.5687 1.1204 1.1204 3.0949 3.0949 4.0954 4.0954 6.5240 6.5240 10.3207 10.3207 12.2478 12.2478 13.2872 13.2872 14.0981 14.0981 k = 0.4276 0.1253 0.6124 ( 2085 PWs) bands (ev): -14.1149 -14.1149 -14.1118 -14.1118 -13.0866 -13.0866 -13.0770 -13.0770 -13.0682 -13.0682 -4.5712 -4.5712 1.1128 1.1128 3.0777 3.0777 4.1982 4.1982 6.4026 6.4026 10.4453 10.4453 12.1876 12.1876 13.3133 13.3133 13.9762 13.9762 k = 0.4211 0.1367 0.6124 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0866 -13.0866 -13.0771 -13.0771 -13.0681 -13.0681 -4.5735 -4.5735 1.1056 1.1056 3.0625 3.0625 4.3039 4.3039 6.2795 6.2795 10.5716 10.5716 12.1270 12.1270 13.3356 13.3356 13.8605 13.8605 k = 0.4145 0.1481 0.6124 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0866 -13.0866 -13.0772 -13.0772 -13.0679 -13.0679 -4.5756 -4.5756 1.0991 1.0991 3.0493 3.0493 4.4114 4.4114 6.1562 6.1562 10.6977 10.6977 12.0654 12.0654 13.3536 13.3536 13.7538 13.7538 k = 0.4079 0.1595 0.6124 ( 2081 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0773 -13.0773 -13.0678 -13.0678 -4.5774 -4.5774 1.0934 1.0934 3.0381 3.0381 4.5190 4.5190 6.0346 6.0346 10.8217 10.8217 12.0024 12.0024 13.3663 13.3663 13.6596 13.6596 k = 0.4013 0.1709 0.6124 ( 2077 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0774 -13.0774 -13.0678 -13.0678 -4.5789 -4.5789 1.0886 1.0886 3.0289 3.0289 4.6245 4.6245 5.9173 5.9173 10.9409 10.9409 11.9380 11.9380 13.3719 13.3719 13.5823 13.5823 k = 0.3947 0.1823 0.6124 ( 2077 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0775 -13.0775 -13.0677 -13.0677 -4.5802 -4.5802 1.0848 1.0848 3.0218 3.0218 4.7240 4.7240 5.8084 5.8084 11.0515 11.0515 11.8734 11.8734 13.3680 13.3680 13.5271 13.5271 k = 0.3882 0.1937 0.6124 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0776 -13.0776 -13.0677 -13.0677 -4.5811 -4.5811 1.0820 1.0820 3.0166 3.0166 4.8107 4.8107 5.7149 5.7149 11.1469 11.1469 11.8127 11.8127 13.3548 13.3548 13.4960 13.4960 k = 0.3816 0.2051 0.6124 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5816 -4.5816 1.0803 1.0803 3.0136 3.0136 4.8732 4.8732 5.6483 5.6483 11.2160 11.2160 11.7653 11.7653 13.3405 13.3405 13.4830 13.4830 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.3683 0.2126 0.6014 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0863 -13.0863 -13.0774 -13.0774 -13.0680 -13.0680 -4.5866 -4.5866 1.0211 1.0211 3.0561 3.0561 4.9476 4.9476 5.7132 5.7132 11.1457 11.1457 11.6282 11.6282 13.3370 13.3370 13.5564 13.5564 k = 0.3616 0.2088 0.5905 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0860 -13.0860 -13.0773 -13.0773 -13.0683 -13.0683 -4.5924 -4.5924 0.9657 0.9657 3.1016 3.1016 5.0004 5.0004 5.8042 5.8042 11.0427 11.0427 11.5087 11.5087 13.2908 13.2908 13.6961 13.6961 k = 0.3549 0.2049 0.5796 ( 2083 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0858 -13.0858 -13.0771 -13.0771 -13.0686 -13.0686 -4.5995 -4.5995 0.9138 0.9138 3.1490 3.1490 5.0549 5.0549 5.8964 5.8964 10.9352 10.9352 11.3886 11.3886 13.2352 13.2352 13.8575 13.8575 k = 0.3482 0.2010 0.5686 ( 2075 PWs) bands (ev): -14.1149 -14.1149 -14.1116 -14.1116 -13.0855 -13.0855 -13.0769 -13.0769 -13.0690 -13.0690 -4.6078 -4.6078 0.8658 0.8658 3.1983 3.1983 5.1111 5.1111 5.9899 5.9899 10.8247 10.8247 11.2686 11.2686 13.1765 13.1765 14.0326 14.0326 k = 0.3415 0.1972 0.5577 ( 2079 PWs) bands (ev): -14.1149 -14.1149 -14.1116 -14.1116 -13.0853 -13.0853 -13.0767 -13.0767 -13.0693 -13.0693 -4.6174 -4.6174 0.8219 0.8219 3.2495 3.2495 5.1688 5.1688 6.0845 6.0845 10.7123 10.7123 11.1493 11.1493 13.1165 13.1165 14.2186 14.2186 k = 0.3348 0.1933 0.5468 ( 2079 PWs) bands (ev): -14.1149 -14.1149 -14.1116 -14.1116 -13.0851 -13.0851 -13.0765 -13.0765 -13.0696 -13.0696 -4.6285 -4.6285 0.7822 0.7822 3.3025 3.3025 5.2278 5.2278 6.1802 6.1802 10.5988 10.5988 11.0311 11.0311 13.0558 13.0558 14.4141 14.4141 k = 0.3281 0.1894 0.5358 ( 2079 PWs) bands (ev): -14.1149 -14.1149 -14.1115 -14.1115 -13.0849 -13.0849 -13.0764 -13.0764 -13.0700 -13.0700 -4.6410 -4.6410 0.7471 0.7471 3.3572 3.3572 5.2881 5.2881 6.2772 6.2772 10.4849 10.4849 10.9146 10.9146 12.9949 12.9949 14.6177 14.6177 k = 0.3214 0.1856 0.5249 ( 2071 PWs) bands (ev): -14.1149 -14.1149 -14.1115 -14.1115 -13.0847 -13.0847 -13.0762 -13.0762 -13.0703 -13.0703 -4.6550 -4.6550 0.7167 0.7167 3.4135 3.4135 5.3494 5.3494 6.3753 6.3753 10.3711 10.3711 10.8003 10.8003 12.9341 12.9341 14.8288 14.8288 k = 0.3147 0.1817 0.5140 ( 2073 PWs) bands (ev): -14.1149 -14.1149 -14.1115 -14.1115 -13.0845 -13.0845 -13.0761 -13.0761 -13.0706 -13.0706 -4.6707 -4.6707 0.6911 0.6911 3.4714 3.4714 5.4115 5.4115 6.4745 6.4745 10.2577 10.2577 10.6885 10.6885 12.8737 12.8737 15.0465 15.0465 k = 0.3080 0.1778 0.5030 ( 2069 PWs) bands (ev): -14.1149 -14.1149 -14.1115 -14.1115 -13.0843 -13.0843 -13.0759 -13.0759 -13.0708 -13.0708 -4.6879 -4.6879 0.6704 0.6704 3.5309 3.5309 5.4742 5.4742 6.5749 6.5749 10.1450 10.1450 10.5800 10.5800 12.8138 12.8138 15.2700 15.2700 k = 0.3013 0.1740 0.4921 ( 2065 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0841 -13.0841 -13.0758 -13.0758 -13.0711 -13.0711 -4.7066 -4.7066 0.6547 0.6547 3.5918 3.5918 5.5372 5.5372 6.6764 6.6764 10.0333 10.0333 10.4751 10.4751 12.7548 12.7548 15.4984 15.4984 k = 0.2946 0.1701 0.4811 ( 2053 PWs) bands (ev): -14.1150 -14.1150 -14.1114 -14.1114 -13.0839 -13.0839 -13.0758 -13.0758 -13.0713 -13.0713 -4.7270 -4.7270 0.6442 0.6442 3.6541 3.6541 5.6002 5.6002 6.7791 6.7791 9.9226 9.9226 10.3744 10.3744 12.6968 12.6968 15.7300 15.7300 k = 0.2879 0.1662 0.4702 ( 2059 PWs) bands (ev): -14.1150 -14.1150 -14.1114 -14.1114 -13.0838 -13.0838 -13.0757 -13.0757 -13.0715 -13.0715 -4.7489 -4.7489 0.6388 0.6388 3.7176 3.7176 5.6628 5.6628 6.8827 6.8827 9.8133 9.8133 10.2785 10.2785 12.6399 12.6399 15.9583 15.9583 k = 0.2812 0.1624 0.4593 ( 2055 PWs) bands (ev): -14.1150 -14.1150 -14.1114 -14.1114 -13.0836 -13.0836 -13.0757 -13.0757 -13.0717 -13.0717 -4.7723 -4.7723 0.6385 0.6385 3.7824 3.7824 5.7248 5.7248 6.9872 6.9872 9.7054 9.7054 10.1879 10.1879 12.5846 12.5846 16.0909 16.0909 k = 0.2746 0.1585 0.4483 ( 2059 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0835 -13.0835 -13.0757 -13.0757 -13.0719 -13.0719 -4.7972 -4.7972 0.6433 0.6433 3.8482 3.8482 5.7858 5.7858 7.0925 7.0925 9.5990 9.5990 10.1034 10.1034 12.5308 12.5308 16.0076 16.0076 k = 0.2679 0.1546 0.4374 ( 2059 PWs) bands (ev): -14.1151 -14.1151 -14.1115 -14.1115 -13.0833 -13.0833 -13.0758 -13.0758 -13.0720 -13.0720 -4.8235 -4.8235 0.6533 0.6533 3.9150 3.9150 5.8452 5.8452 7.1982 7.1982 9.4945 9.4945 10.0254 10.0254 12.4787 12.4787 15.8995 15.8995 k = 0.2612 0.1508 0.4265 ( 2069 PWs) bands (ev): -14.1151 -14.1151 -14.1115 -14.1115 -13.0832 -13.0832 -13.0759 -13.0759 -13.0721 -13.0721 -4.8510 -4.8510 0.6683 0.6683 3.9827 3.9827 5.9026 5.9026 7.3041 7.3041 9.3921 9.3921 9.9547 9.9547 12.4287 12.4287 15.7902 15.7902 k = 0.2545 0.1469 0.4155 ( 2069 PWs) bands (ev): -14.1151 -14.1151 -14.1115 -14.1115 -13.0830 -13.0830 -13.0759 -13.0759 -13.0723 -13.0723 -4.8798 -4.8798 0.6882 0.6882 4.0511 4.0511 5.9576 5.9576 7.4096 7.4096 9.2925 9.2925 9.8919 9.8919 12.3808 12.3808 15.6825 15.6825 k = 0.2478 0.1430 0.4046 ( 2065 PWs) bands (ev): -14.1151 -14.1151 -14.1116 -14.1116 -13.0829 -13.0829 -13.0761 -13.0761 -13.0724 -13.0724 -4.9096 -4.9096 0.7131 0.7131 4.1202 4.1202 6.0097 6.0097 7.5140 7.5140 9.1963 9.1963 9.8375 9.8375 12.3351 12.3351 15.5768 15.5768 k = 0.2411 0.1392 0.3937 ( 2069 PWs) bands (ev): -14.1152 -14.1152 -14.1116 -14.1116 -13.0828 -13.0828 -13.0762 -13.0762 -13.0725 -13.0725 -4.9405 -4.9405 0.7427 0.7427 4.1898 4.1898 6.0584 6.0584 7.6160 7.6160 9.1048 9.1048 9.7921 9.7921 12.2920 12.2920 15.4734 15.4734 k = 0.2344 0.1353 0.3827 ( 2077 PWs) bands (ev): -14.1152 -14.1152 -14.1117 -14.1117 -13.0826 -13.0826 -13.0763 -13.0763 -13.0726 -13.0726 -4.9722 -4.9722 0.7770 0.7770 4.2598 4.2598 6.1031 6.1031 7.7137 7.7137 9.0198 9.0198 9.7563 9.7563 12.2514 12.2514 15.3726 15.3726 k = 0.2277 0.1315 0.3718 ( 2073 PWs) bands (ev): -14.1152 -14.1152 -14.1118 -14.1118 -13.0825 -13.0825 -13.0765 -13.0765 -13.0727 -13.0727 -5.0047 -5.0047 0.8157 0.8157 4.3301 4.3301 6.1435 6.1435 7.8042 7.8042 8.9444 8.9444 9.7306 9.7306 12.2136 12.2136 15.2744 15.2744 k = 0.2210 0.1276 0.3609 ( 2075 PWs) bands (ev): -14.1152 -14.1152 -14.1118 -14.1118 -13.0824 -13.0824 -13.0766 -13.0766 -13.0728 -13.0728 -5.0378 -5.0378 0.8589 0.8589 4.4005 4.4005 6.1792 6.1792 7.8828 7.8828 8.8831 8.8831 9.7153 9.7153 12.1787 12.1787 15.1789 15.1789 k = 0.2143 0.1237 0.3499 ( 2063 PWs) bands (ev): -14.1153 -14.1153 -14.1119 -14.1119 -13.0823 -13.0823 -13.0768 -13.0768 -13.0730 -13.0730 -5.0714 -5.0714 0.9062 0.9062 4.4708 4.4708 6.2098 6.2098 7.9430 7.9430 8.8425 8.8425 9.7108 9.7108 12.1469 12.1469 15.0862 15.0862 k = 0.2076 0.1199 0.3390 ( 2071 PWs) bands (ev): -14.1153 -14.1153 -14.1120 -14.1120 -13.0821 -13.0821 -13.0769 -13.0769 -13.0731 -13.0731 -5.1053 -5.1053 0.9576 0.9576 4.5409 4.5409 6.2351 6.2351 7.9773 7.9773 8.8300 8.8300 9.7173 9.7173 12.1183 12.1183 14.9963 14.9963 k = 0.2009 0.1160 0.3281 ( 2073 PWs) bands (ev): -14.1153 -14.1153 -14.1121 -14.1121 -13.0820 -13.0820 -13.0771 -13.0771 -13.0733 -13.0733 -5.1395 -5.1395 1.0129 1.0129 4.6107 4.6107 6.2551 6.2551 7.9810 7.9810 8.8503 8.8503 9.7349 9.7349 12.0930 12.0930 14.9094 14.9094 k = 0.1942 0.1121 0.3171 ( 2073 PWs) bands (ev): -14.1153 -14.1153 -14.1122 -14.1122 -13.0819 -13.0819 -13.0772 -13.0772 -13.0735 -13.0735 -5.1737 -5.1737 1.0718 1.0718 4.6799 4.6799 6.2696 6.2696 7.9554 7.9554 8.9022 8.9022 9.7636 9.7636 12.0711 12.0711 14.8254 14.8254 k = 0.1875 0.1083 0.3062 ( 2071 PWs) bands (ev): -14.1153 -14.1153 -14.1124 -14.1124 -13.0817 -13.0817 -13.0774 -13.0774 -13.0737 -13.0737 -5.2080 -5.2080 1.1342 1.1342 4.7484 4.7484 6.2790 6.2790 7.9068 7.9068 8.9791 8.9791 9.8032 9.8032 12.0527 12.0527 14.7445 14.7445 k = 0.1808 0.1044 0.2953 ( 2063 PWs) bands (ev): -14.1153 -14.1153 -14.1125 -14.1125 -13.0816 -13.0816 -13.0775 -13.0775 -13.0739 -13.0739 -5.2421 -5.2421 1.1999 1.1999 4.8161 4.8161 6.2833 6.2833 7.8423 7.8423 9.0740 9.0740 9.8535 9.8535 12.0381 12.0381 14.6667 14.6667 k = 0.1741 0.1005 0.2843 ( 2065 PWs) bands (ev): -14.1154 -14.1154 -14.1126 -14.1126 -13.0814 -13.0814 -13.0777 -13.0777 -13.0741 -13.0741 -5.2759 -5.2759 1.2687 1.2687 4.8827 4.8827 6.2830 6.2830 7.7674 7.7674 9.1811 9.1811 9.9141 9.9141 12.0271 12.0271 14.5921 14.5921 k = 0.1674 0.0967 0.2734 ( 2057 PWs) bands (ev): -14.1154 -14.1154 -14.1128 -14.1128 -13.0813 -13.0813 -13.0778 -13.0778 -13.0743 -13.0743 -5.3093 -5.3093 1.3403 1.3403 4.9480 4.9480 6.2785 6.2785 7.6859 7.6859 9.2967 9.2967 9.9845 9.9845 12.0199 12.0199 14.5208 14.5208 k = 0.1607 0.0928 0.2624 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1129 -14.1129 -13.0812 -13.0812 -13.0780 -13.0780 -13.0745 -13.0745 -5.3422 -5.3422 1.4146 1.4146 5.0119 5.0119 6.2702 6.2702 7.6002 7.6002 9.4181 9.4181 10.0643 10.0643 12.0166 12.0166 14.4529 14.4529 k = 0.1540 0.0889 0.2515 ( 2063 PWs) bands (ev): -14.1154 -14.1154 -14.1130 -14.1130 -13.0810 -13.0810 -13.0781 -13.0781 -13.0748 -13.0748 -5.3745 -5.3745 1.4913 1.4913 5.0741 5.0741 6.2586 6.2586 7.5119 7.5119 9.5438 9.5438 10.1528 10.1528 12.0171 12.0171 14.3884 14.3884 k = 0.1473 0.0851 0.2406 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1132 -14.1132 -13.0809 -13.0809 -13.0782 -13.0782 -13.0751 -13.0751 -5.4061 -5.4061 1.5702 1.5702 5.1344 5.1344 6.2444 6.2444 7.4221 7.4221 9.6726 9.6726 10.2495 10.2495 12.0215 12.0215 14.3275 14.3275 k = 0.1406 0.0812 0.2296 ( 2055 PWs) bands (ev): -14.1154 -14.1154 -14.1133 -14.1133 -13.0807 -13.0807 -13.0784 -13.0784 -13.0753 -13.0753 -5.4369 -5.4369 1.6510 1.6510 5.1927 5.1927 6.2279 6.2279 7.3313 7.3313 9.8037 9.8037 10.3536 10.3536 12.0298 12.0298 14.2703 14.2703 k = 0.1339 0.0773 0.2187 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1135 -14.1135 -13.0806 -13.0806 -13.0785 -13.0785 -13.0756 -13.0756 -5.4669 -5.4669 1.7334 1.7334 5.2487 5.2487 6.2097 6.2097 7.2402 7.2402 9.9363 9.9363 10.4646 10.4646 12.0419 12.0419 14.2169 14.2169 k = 0.1272 0.0735 0.2078 ( 2067 PWs) bands (ev): -14.1154 -14.1154 -14.1136 -14.1136 -13.0804 -13.0804 -13.0786 -13.0786 -13.0758 -13.0758 -5.4958 -5.4958 1.8172 1.8172 5.3022 5.3022 6.1904 6.1904 7.1493 7.1493 10.0701 10.0701 10.5817 10.5817 12.0577 12.0577 14.1674 14.1674 k = 0.1205 0.0696 0.1968 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1138 -14.1138 -13.0803 -13.0803 -13.0787 -13.0787 -13.0761 -13.0761 -5.5237 -5.5237 1.9020 1.9020 5.3529 5.3529 6.1704 6.1704 7.0588 7.0588 10.2045 10.2045 10.7042 10.7042 12.0772 12.0772 14.1219 14.1219 k = 0.1138 0.0657 0.1859 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1139 -14.1139 -13.0801 -13.0801 -13.0789 -13.0789 -13.0764 -13.0764 -5.5505 -5.5505 1.9875 1.9875 5.4006 5.4006 6.1502 6.1502 6.9691 6.9691 10.3390 10.3390 10.8314 10.8314 12.1002 12.1002 14.0805 14.0805 k = 0.1071 0.0619 0.1750 ( 2059 PWs) bands (ev): -14.1154 -14.1154 -14.1141 -14.1141 -13.0800 -13.0800 -13.0790 -13.0790 -13.0766 -13.0766 -5.5761 -5.5761 2.0734 2.0734 5.4450 5.4450 6.1302 6.1302 6.8806 6.8806 10.4733 10.4733 10.9626 10.9626 12.1265 12.1265 14.0435 14.0435 k = 0.1004 0.0580 0.1640 ( 2053 PWs) bands (ev): -14.1154 -14.1154 -14.1142 -14.1142 -13.0798 -13.0798 -13.0791 -13.0791 -13.0769 -13.0769 -5.6004 -5.6004 2.1593 2.1593 5.4857 5.4857 6.1109 6.1109 6.7937 6.7937 10.6067 10.6067 11.0970 11.0970 12.1559 12.1559 14.0108 14.0108 k = 0.0938 0.0541 0.1531 ( 2065 PWs) bands (ev): -14.1154 -14.1154 -14.1144 -14.1144 -13.0797 -13.0797 -13.0792 -13.0792 -13.0771 -13.0771 -5.6235 -5.6235 2.2446 2.2446 5.5225 5.5225 6.0928 6.0928 6.7087 6.7087 10.7388 10.7388 11.2337 11.2337 12.1882 12.1882 13.9827 13.9827 k = 0.0871 0.0503 0.1422 ( 2063 PWs) bands (ev): -14.1154 -14.1154 -14.1145 -14.1145 -13.0796 -13.0796 -13.0794 -13.0794 -13.0773 -13.0773 -5.6451 -5.6451 2.3290 2.3290 5.5549 5.5549 6.0763 6.0763 6.6262 6.6262 10.8688 10.8688 11.3720 11.3720 12.2231 12.2231 13.9593 13.9593 k = 0.0804 0.0464 0.1312 ( 2065 PWs) bands (ev): -14.1154 -14.1154 -14.1146 -14.1146 -13.0795 -13.0795 -13.0794 -13.0794 -13.0775 -13.0775 -5.6654 -5.6654 2.4119 2.4119 5.5825 5.5825 6.0617 6.0617 6.5466 6.5466 10.9959 10.9959 11.5109 11.5109 12.2604 12.2604 13.9405 13.9405 k = 0.0737 0.0425 0.1203 ( 2063 PWs) bands (ev): -14.1154 -14.1154 -14.1147 -14.1147 -13.0796 -13.0796 -13.0793 -13.0793 -13.0777 -13.0777 -5.6841 -5.6841 2.4928 2.4928 5.6050 5.6050 6.0496 6.0496 6.4706 6.4706 11.1191 11.1191 11.6494 11.6494 12.2997 12.2997 13.9264 13.9264 k = 0.0670 0.0387 0.1094 ( 2071 PWs) bands (ev): -14.1154 -14.1154 -14.1148 -14.1148 -13.0797 -13.0797 -13.0792 -13.0792 -13.0779 -13.0779 -5.7014 -5.7014 2.5709 2.5709 5.6220 5.6220 6.0402 6.0402 6.3988 6.3988 11.2374 11.2374 11.7865 11.7865 12.3408 12.3408 13.9168 13.9168 k = 0.0603 0.0348 0.0984 ( 2071 PWs) bands (ev): -14.1154 -14.1154 -14.1149 -14.1149 -13.0799 -13.0799 -13.0791 -13.0791 -13.0780 -13.0780 -5.7172 -5.7172 2.6456 2.6456 5.6335 5.6335 6.0336 6.0336 6.3319 6.3319 11.3494 11.3494 11.9208 11.9208 12.3833 12.3833 13.9116 13.9116 k = 0.0536 0.0309 0.0875 ( 2067 PWs) bands (ev): -14.1154 -14.1154 -14.1150 -14.1150 -13.0800 -13.0800 -13.0790 -13.0790 -13.0782 -13.0782 -5.7313 -5.7313 2.7161 2.7161 5.6394 5.6394 6.0297 6.0297 6.2707 6.2707 11.4538 11.4538 12.0510 12.0510 12.4268 12.4268 13.9105 13.9105 k = 0.0469 0.0271 0.0765 ( 2071 PWs) bands (ev): -14.1154 -14.1154 -14.1151 -14.1151 -13.0801 -13.0801 -13.0789 -13.0789 -13.0783 -13.0783 -5.7439 -5.7439 2.7815 2.7815 5.6403 5.6403 6.0282 6.0282 6.2160 6.2160 11.5491 11.5491 12.1753 12.1753 12.4707 12.4707 13.9127 13.9127 k = 0.0402 0.0232 0.0656 ( 2077 PWs) bands (ev): -14.1154 -14.1154 -14.1152 -14.1152 -13.0802 -13.0802 -13.0788 -13.0788 -13.0784 -13.0784 -5.7548 -5.7548 2.8409 2.8409 5.6369 5.6369 6.0287 6.0287 6.1683 6.1683 11.6339 11.6339 12.2917 12.2917 12.5141 12.5141 13.9177 13.9177 k = 0.0335 0.0193 0.0547 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1152 -14.1152 -13.0802 -13.0802 -13.0788 -13.0788 -13.0784 -13.0784 -5.7641 -5.7641 2.8933 2.8933 5.6305 5.6305 6.0304 6.0304 6.1280 6.1280 11.7070 11.7070 12.3979 12.3979 12.5560 12.5560 13.9244 13.9244 k = 0.0268 0.0155 0.0437 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1153 -14.1153 -13.0803 -13.0803 -13.0787 -13.0787 -13.0785 -13.0785 -5.7718 -5.7718 2.9379 2.9379 5.6222 5.6222 6.0327 6.0327 6.0954 6.0954 11.7675 11.7675 12.4913 12.4913 12.5946 12.5946 13.9317 13.9317 k = 0.0201 0.0116 0.0328 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1153 -14.1153 -13.0804 -13.0804 -13.0787 -13.0787 -13.0786 -13.0786 -5.7777 -5.7777 2.9737 2.9737 5.6137 5.6137 6.0351 6.0351 6.0704 6.0704 11.8148 11.8148 12.5688 12.5688 12.6280 12.6280 13.9381 13.9381 k = 0.0134 0.0077 0.0219 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7820 -5.7820 2.9999 2.9999 5.6064 5.6064 6.0372 6.0372 6.0529 6.0529 11.8486 11.8486 12.6272 12.6272 12.6540 12.6540 13.9425 13.9425 k = 0.0067 0.0039 0.0109 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7845 -5.7845 3.0160 3.0160 5.6015 5.6015 6.0385 6.0385 6.0424 6.0424 11.8689 11.8689 12.6638 12.6638 12.6705 12.6705 13.9444 13.9444 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7854 -5.7854 3.0213 3.0213 5.5998 5.5998 6.0390 6.0390 6.0390 6.0390 11.8756 11.8756 12.6762 12.6762 12.6762 12.6762 13.9448 13.9448 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7854 -5.7854 3.0213 3.0213 5.5998 5.5998 6.0390 6.0390 6.0390 6.0390 11.8756 11.8756 12.6762 12.6762 12.6762 12.6762 13.9448 13.9448 k = 0.0109 0.0063 0.0044 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7845 -5.7845 3.0160 3.0160 5.6015 5.6015 6.0391 6.0391 6.0418 6.0418 11.8690 11.8690 12.6664 12.6664 12.6680 12.6680 13.9458 13.9458 k = 0.0217 0.0126 0.0089 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1154 -14.1154 -13.0804 -13.0804 -13.0786 -13.0786 -13.0786 -13.0786 -5.7820 -5.7820 3.0002 3.0002 5.6065 5.6065 6.0394 6.0394 6.0503 6.0503 11.8492 11.8492 12.6375 12.6375 12.6439 12.6439 13.9482 13.9483 k = 0.0326 0.0188 0.0133 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1153 -14.1153 -13.0804 -13.0804 -13.0787 -13.0787 -13.0786 -13.0786 -5.7778 -5.7778 2.9742 2.9742 5.6144 5.6144 6.0400 6.0400 6.0646 6.0646 11.8169 11.8169 12.5911 12.5911 12.6049 12.6049 13.9512 13.9512 k = 0.0435 0.0251 0.0177 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1153 -14.1153 -13.0803 -13.0803 -13.0787 -13.0787 -13.0785 -13.0785 -5.7719 -5.7719 2.9385 2.9385 5.6244 5.6244 6.0407 6.0407 6.0848 6.0848 11.7729 11.7729 12.5292 12.5292 12.5523 12.5523 13.9539 13.9539 k = 0.0543 0.0314 0.0222 ( 2085 PWs) bands (ev): -14.1154 -14.1154 -14.1152 -14.1152 -13.0802 -13.0802 -13.0788 -13.0788 -13.0784 -13.0784 -5.7644 -5.7644 2.8938 2.8938 5.6359 5.6359 6.0417 6.0417 6.1110 6.1110 11.7182 11.7182 12.4541 12.4541 12.4881 12.4881 13.9558 13.9558 k = 0.0652 0.0377 0.0266 ( 2073 PWs) bands (ev): -14.1154 -14.1154 -14.1152 -14.1152 -13.0802 -13.0802 -13.0788 -13.0788 -13.0784 -13.0784 -5.7552 -5.7552 2.8410 2.8410 5.6482 5.6482 6.0429 6.0429 6.1431 6.1431 11.6540 11.6540 12.3683 12.3683 12.4138 12.4138 13.9567 13.9567 k = 0.0761 0.0439 0.0311 ( 2073 PWs) bands (ev): -14.1154 -14.1154 -14.1151 -14.1151 -13.0801 -13.0801 -13.0789 -13.0789 -13.0783 -13.0783 -5.7444 -5.7444 2.7808 2.7808 5.6606 5.6606 6.0444 6.0444 6.1808 6.1808 11.5816 11.5816 12.2740 12.2740 12.3313 12.3313 13.9567 13.9567 k = 0.0870 0.0502 0.0355 ( 2079 PWs) bands (ev): -14.1154 -14.1154 -14.1150 -14.1150 -13.0800 -13.0800 -13.0790 -13.0790 -13.0782 -13.0782 -5.7320 -5.7320 2.7140 2.7140 5.6728 5.6728 6.0461 6.0461 6.2239 6.2239 11.5021 11.5021 12.1729 12.1729 12.2422 12.2422 13.9563 13.9563 k = 0.0978 0.0565 0.0399 ( 2073 PWs) bands (ev): -14.1154 -14.1154 -14.1149 -14.1149 -13.0799 -13.0799 -13.0790 -13.0790 -13.0781 -13.0781 -5.7180 -5.7180 2.6415 2.6415 5.6845 5.6845 6.0481 6.0481 6.2717 6.2717 11.4168 11.4168 12.0668 12.0668 12.1477 12.1477 13.9559 13.9559 k = 0.1087 0.0628 0.0444 ( 2067 PWs) bands (ev): -14.1155 -14.1155 -14.1148 -14.1148 -13.0799 -13.0799 -13.0790 -13.0790 -13.0779 -13.0779 -5.7025 -5.7025 2.5639 2.5639 5.6956 5.6956 6.0504 6.0504 6.3237 6.3237 11.3266 11.3266 11.9569 11.9569 12.0491 12.0491 13.9561 13.9561 k = 0.1196 0.0690 0.0488 ( 2067 PWs) bands (ev): -14.1155 -14.1155 -14.1147 -14.1147 -13.0799 -13.0799 -13.0790 -13.0790 -13.0778 -13.0778 -5.6855 -5.6855 2.4821 2.4821 5.7062 5.7062 6.0530 6.0530 6.3791 6.3791 11.2326 11.2326 11.8444 11.8444 11.9475 11.9475 13.9577 13.9577 k = 0.1304 0.0753 0.0532 ( 2061 PWs) bands (ev): -14.1155 -14.1155 -14.1145 -14.1145 -13.0800 -13.0800 -13.0788 -13.0788 -13.0776 -13.0776 -5.6670 -5.6670 2.3967 2.3967 5.7163 5.7163 6.0559 6.0559 6.4372 6.4372 11.1357 11.1357 11.7303 11.7303 11.8437 11.8437 13.9612 13.9612 k = 0.1413 0.0816 0.0577 ( 2055 PWs) bands (ev): -14.1155 -14.1155 -14.1144 -14.1144 -13.0801 -13.0801 -13.0787 -13.0787 -13.0775 -13.0775 -5.6471 -5.6471 2.3082 2.3082 5.7259 5.7259 6.0591 6.0591 6.4975 6.4975 11.0365 11.0365 11.6151 11.6151 11.7385 11.7385 13.9674 13.9674 k = 0.1522 0.0879 0.0621 ( 2058 PWs) bands (ev): -14.1155 -14.1155 -14.1142 -14.1142 -13.0802 -13.0802 -13.0785 -13.0785 -13.0773 -13.0773 -5.6258 -5.6258 2.2173 2.2173 5.7353 5.7353 6.0626 6.0626 6.5592 6.5592 10.9359 10.9359 11.4997 11.4997 11.6324 11.6324 13.9767 13.9767 k = 0.1630 0.0941 0.0666 ( 2055 PWs) bands (ev): -14.1155 -14.1155 -14.1141 -14.1141 -13.0804 -13.0804 -13.0783 -13.0783 -13.0771 -13.0771 -5.6032 -5.6032 2.1244 2.1244 5.7445 5.7445 6.0665 6.0665 6.6220 6.6220 10.8343 10.8343 11.3845 11.3845 11.5262 11.5262 13.9898 13.9898 k = 0.1739 0.1004 0.0710 ( 2061 PWs) bands (ev): -14.1155 -14.1155 -14.1139 -14.1139 -13.0806 -13.0806 -13.0781 -13.0781 -13.0769 -13.0769 -5.5793 -5.5793 2.0300 2.0300 5.7536 5.7536 6.0707 6.0707 6.6853 6.6853 10.7323 10.7323 11.2699 11.2699 11.4202 11.4202 14.0071 14.0071 k = 0.1848 0.1067 0.0754 ( 2061 PWs) bands (ev): -14.1156 -14.1156 -14.1138 -14.1138 -13.0808 -13.0808 -13.0778 -13.0778 -13.0767 -13.0767 -5.5542 -5.5542 1.9345 1.9345 5.7626 5.7626 6.0753 6.0753 6.7487 6.7487 10.6303 10.6303 11.1563 11.1563 11.3148 11.3148 14.0290 14.0290 k = 0.1957 0.1130 0.0799 ( 2073 PWs) bands (ev): -14.1156 -14.1156 -14.1136 -14.1136 -13.0810 -13.0810 -13.0776 -13.0776 -13.0765 -13.0765 -5.5280 -5.5280 1.8382 1.8382 5.7717 5.7717 6.0803 6.0803 6.8119 6.8119 10.5288 10.5288 11.0441 11.0441 11.2105 11.2105 14.0558 14.0558 k = 0.2065 0.1192 0.0843 ( 2073 PWs) bands (ev): -14.1156 -14.1156 -14.1134 -14.1134 -13.0812 -13.0812 -13.0773 -13.0773 -13.0763 -13.0763 -5.5008 -5.5008 1.7416 1.7416 5.7809 5.7809 6.0856 6.0856 6.8746 6.8746 10.4282 10.4282 10.9334 10.9334 11.1075 11.1075 14.0878 14.0878 k = 0.2174 0.1255 0.0887 ( 2061 PWs) bands (ev): -14.1156 -14.1156 -14.1132 -14.1132 -13.0814 -13.0814 -13.0770 -13.0770 -13.0761 -13.0761 -5.4726 -5.4726 1.6450 1.6450 5.7903 5.7903 6.0913 6.0913 6.9366 6.9366 10.3286 10.3286 10.8244 10.8244 11.0061 11.0061 14.1253 14.1253 k = 0.2283 0.1318 0.0932 ( 2061 PWs) bands (ev): -14.1156 -14.1156 -14.1130 -14.1130 -13.0816 -13.0816 -13.0768 -13.0768 -13.0759 -13.0759 -5.4435 -5.4435 1.5487 1.5487 5.7998 5.7998 6.0973 6.0973 6.9976 6.9976 10.2304 10.2304 10.7175 10.7175 10.9066 10.9066 14.1684 14.1684 k = 0.2391 0.1381 0.0976 ( 2061 PWs) bands (ev): -14.1157 -14.1157 -14.1129 -14.1129 -13.0818 -13.0818 -13.0765 -13.0765 -13.0757 -13.0757 -5.4137 -5.4137 1.4530 1.4530 5.8095 5.8095 6.1037 6.1037 7.0575 7.0575 10.1338 10.1338 10.6128 10.6128 10.8091 10.8091 14.2173 14.2173 k = 0.2500 0.1443 0.1021 ( 2066 PWs) bands (ev): -14.1157 -14.1157 -14.1127 -14.1127 -13.0820 -13.0820 -13.0762 -13.0762 -13.0755 -13.0755 -5.3832 -5.3832 1.3582 1.3582 5.8194 5.8194 6.1104 6.1104 7.1162 7.1162 10.0390 10.0390 10.5104 10.5104 10.7140 10.7140 14.2720 14.2720 k = 0.2609 0.1506 0.1065 ( 2066 PWs) bands (ev): -14.1157 -14.1157 -14.1125 -14.1125 -13.0822 -13.0822 -13.0759 -13.0759 -13.0752 -13.0752 -5.3521 -5.3521 1.2646 1.2646 5.8295 5.8295 6.1174 6.1174 7.1737 7.1737 9.9462 9.9462 10.4105 10.4105 10.6213 10.6213 14.3325 14.3325 k = 0.2717 0.1569 0.1109 ( 2066 PWs) bands (ev): -14.1157 -14.1157 -14.1123 -14.1123 -13.0825 -13.0825 -13.0757 -13.0757 -13.0750 -13.0750 -5.3206 -5.3206 1.1725 1.1725 5.8398 5.8398 6.1248 6.1248 7.2298 7.2298 9.8556 9.8556 10.3132 10.3132 10.5313 10.5313 14.3990 14.3990 k = 0.2826 0.1632 0.1154 ( 2072 PWs) bands (ev): -14.1158 -14.1158 -14.1121 -14.1121 -13.0827 -13.0827 -13.0754 -13.0754 -13.0748 -13.0748 -5.2888 -5.2888 1.0821 1.0821 5.8503 5.8503 6.1324 6.1324 7.2845 7.2845 9.7672 9.7672 10.2187 10.2187 10.4441 10.4441 14.4712 14.4712 k = 0.2935 0.1694 0.1198 ( 2072 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0829 -13.0829 -13.0751 -13.0751 -13.0746 -13.0746 -5.2569 -5.2569 0.9937 0.9937 5.8609 5.8609 6.1402 6.1402 7.3379 7.3379 9.6813 9.6813 10.1270 10.1270 10.3599 10.3599 14.5491 14.5491 k = 0.3043 0.1757 0.1242 ( 2066 PWs) bands (ev): -14.1158 -14.1158 -14.1118 -14.1118 -13.0831 -13.0831 -13.0748 -13.0748 -13.0744 -13.0744 -5.2250 -5.2250 0.9076 0.9076 5.8716 5.8716 6.1482 6.1482 7.3900 7.3900 9.5979 9.5979 10.0384 10.0384 10.2788 10.2788 14.6326 14.6326 k = 0.3152 0.1820 0.1287 ( 2066 PWs) bands (ev): -14.1158 -14.1158 -14.1116 -14.1116 -13.0833 -13.0833 -13.0746 -13.0746 -13.0742 -13.0742 -5.1932 -5.1932 0.8240 0.8240 5.8824 5.8824 6.1563 6.1563 7.4407 7.4407 9.5171 9.5171 9.9530 9.9530 10.2011 10.2011 14.7216 14.7216 k = 0.3261 0.1883 0.1331 ( 2048 PWs) bands (ev): -14.1158 -14.1158 -14.1114 -14.1114 -13.0835 -13.0835 -13.0743 -13.0743 -13.0740 -13.0740 -5.1617 -5.1617 0.7432 0.7432 5.8932 5.8932 6.1646 6.1646 7.4901 7.4901 9.4390 9.4390 9.8709 9.8709 10.1268 10.1268 14.8157 14.8157 k = 0.3370 0.1945 0.1376 ( 2036 PWs) bands (ev): -14.1159 -14.1159 -14.1113 -14.1113 -13.0837 -13.0837 -13.0741 -13.0741 -13.0738 -13.0738 -5.1308 -5.1308 0.6655 0.6655 5.9039 5.9039 6.1728 6.1728 7.5383 7.5383 9.3636 9.3636 9.7923 9.7923 10.0561 10.0561 14.9147 14.9147 k = 0.3478 0.2008 0.1420 ( 2045 PWs) bands (ev): -14.1159 -14.1159 -14.1111 -14.1111 -13.0839 -13.0839 -13.0738 -13.0738 -13.0736 -13.0736 -5.1005 -5.1005 0.5912 0.5912 5.9145 5.9145 6.1811 6.1811 7.5852 7.5852 9.2911 9.2911 9.7173 9.7173 9.9891 9.9891 15.0183 15.0183 k = 0.3587 0.2071 0.1464 ( 2054 PWs) bands (ev): -14.1159 -14.1159 -14.1110 -14.1110 -13.0841 -13.0841 -13.0736 -13.0736 -13.0734 -13.0734 -5.0711 -5.0711 0.5205 0.5205 5.9249 5.9249 6.1892 6.1892 7.6309 7.6309 9.2214 9.2214 9.6461 9.6461 9.9260 9.9260 15.1261 15.1261 k = 0.3696 0.2134 0.1509 ( 2054 PWs) bands (ev): -14.1159 -14.1159 -14.1108 -14.1108 -13.0842 -13.0842 -13.0734 -13.0734 -13.0733 -13.0733 -5.0428 -5.0428 0.4536 0.4536 5.9351 5.9351 6.1972 6.1972 7.6754 7.6754 9.1547 9.1547 9.5790 9.5790 9.8669 9.8669 15.2375 15.2375 k = 0.3804 0.2196 0.1553 ( 2060 PWs) bands (ev): -14.1159 -14.1159 -14.1107 -14.1107 -13.0844 -13.0844 -13.0732 -13.0732 -13.0731 -13.0731 -5.0158 -5.0158 0.3909 0.3909 5.9449 5.9449 6.2049 6.2049 7.7187 7.7187 9.0910 9.0910 9.5160 9.5160 9.8119 9.8119 15.3521 15.3521 k = 0.3913 0.2259 0.1597 ( 2060 PWs) bands (ev): -14.1159 -14.1159 -14.1106 -14.1106 -13.0845 -13.0845 -13.0730 -13.0730 -13.0730 -13.0730 -4.9903 -4.9903 0.3325 0.3325 5.9543 5.9543 6.2123 6.2123 7.7607 7.7607 9.0304 9.0304 9.4575 9.4575 9.7612 9.7612 15.4691 15.4691 k = 0.4022 0.2322 0.1642 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1105 -14.1105 -13.0847 -13.0847 -13.0729 -13.0729 -13.0728 -13.0728 -4.9664 -4.9664 0.2789 0.2789 5.9631 5.9631 6.2193 6.2193 7.8014 7.8014 8.9731 8.9731 9.4037 9.4037 9.7149 9.7149 15.5876 15.5876 k = 0.4130 0.2385 0.1686 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1104 -14.1104 -13.0848 -13.0848 -13.0727 -13.0727 -13.0727 -13.0727 -4.9444 -4.9444 0.2301 0.2301 5.9713 5.9713 6.2258 6.2258 7.8404 7.8404 8.9192 8.9192 9.3548 9.3548 9.6731 9.6731 15.7064 15.7064 k = 0.4239 0.2447 0.1731 ( 2066 PWs) bands (ev): -14.1160 -14.1160 -14.1103 -14.1103 -13.0849 -13.0849 -13.0726 -13.0726 -13.0726 -13.0726 -4.9244 -4.9244 0.1864 0.1864 5.9788 5.9788 6.2318 6.2318 7.8776 7.8776 8.8689 8.8689 9.3110 9.3110 9.6359 9.6359 15.8241 15.8241 k = 0.4348 0.2510 0.1775 ( 2066 PWs) bands (ev): -14.1160 -14.1160 -14.1102 -14.1102 -13.0850 -13.0850 -13.0725 -13.0725 -13.0724 -13.0724 -4.9067 -4.9067 0.1481 0.1481 5.9855 5.9855 6.2371 6.2371 7.9125 7.9125 8.8227 8.8227 9.2725 9.2725 9.6035 9.6035 15.9387 15.9387 k = 0.4457 0.2573 0.1819 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1101 -14.1101 -13.0851 -13.0851 -13.0724 -13.0724 -13.0723 -13.0723 -4.8915 -4.8915 0.1153 0.1153 5.9913 5.9913 6.2417 6.2417 7.9445 7.9445 8.7812 8.7812 9.2396 9.2396 9.5758 9.5758 16.0475 16.0475 k = 0.4565 0.2636 0.1864 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1101 -14.1101 -13.0851 -13.0851 -13.0724 -13.0724 -13.0723 -13.0723 -4.8787 -4.8787 0.0882 0.0882 5.9962 5.9962 6.2456 6.2456 7.9730 7.9730 8.7451 8.7451 9.2124 9.2124 9.5531 9.5531 16.1473 16.1473 k = 0.4674 0.2698 0.1908 ( 2048 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0722 -13.0722 -4.8687 -4.8687 0.0670 0.0670 6.0000 6.0000 6.2487 6.2487 7.9969 7.9969 8.7152 8.7152 9.1910 9.1910 9.5353 9.5353 16.2335 16.2335 k = 0.4783 0.2761 0.1952 ( 2054 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8615 -4.8615 0.0517 0.0517 6.0028 6.0028 6.2509 6.2509 8.0151 8.0151 8.6927 8.6927 9.1757 9.1757 9.5226 9.5226 16.3010 16.3010 k = 0.4891 0.2824 0.1997 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8571 -4.8571 0.0426 0.0426 6.0045 6.0045 6.2523 6.2523 8.0266 8.0266 8.6787 8.6787 9.1665 9.1665 9.5149 9.5149 16.3444 16.3444 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8556 -4.8556 0.0395 0.0395 6.0051 6.0051 6.2527 6.2527 8.0305 8.0305 8.6739 8.6739 9.1634 9.1634 9.5124 9.5124 16.3595 16.3595 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8556 -4.8556 0.0395 0.0395 6.0051 6.0051 6.2527 6.2527 8.0305 8.0305 8.6739 8.6739 9.1634 9.1634 9.5124 9.5124 16.3595 16.3595 k = 0.5039 0.2774 0.2105 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8551 -4.8551 0.0408 0.0408 5.9978 5.9978 6.2440 6.2440 8.0411 8.0411 8.6372 8.6372 9.1900 9.1900 9.5326 9.5326 16.3531 16.3531 k = 0.5078 0.2661 0.2169 ( 2058 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8536 -4.8536 0.0447 0.0447 5.9751 5.9751 6.2197 6.2197 8.0707 8.0707 8.5502 8.5502 9.2466 9.2466 9.5946 9.5946 16.3341 16.3341 k = 0.5117 0.2548 0.2233 ( 2061 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8510 -4.8510 0.0511 0.0511 5.9353 5.9353 6.1844 6.1844 8.1100 8.1100 8.4493 8.4493 9.3048 9.3048 9.6965 9.6965 16.3032 16.3032 k = 0.5156 0.2436 0.2296 ( 2059 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0724 -13.0724 -13.0721 -13.0721 -4.8475 -4.8475 0.0601 0.0601 5.8767 5.8767 6.1436 6.1436 8.1284 8.1284 8.3771 8.3771 9.3586 9.3586 9.8283 9.8283 16.2613 16.2613 k = 0.5195 0.2323 0.2360 ( 2057 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0725 -13.0725 -13.0720 -13.0720 -4.8430 -4.8430 0.0717 0.0717 5.7996 5.7996 6.1012 6.1012 8.0730 8.0730 8.3897 8.3897 9.4118 9.4118 9.9789 9.9789 16.2094 16.2094 k = 0.5234 0.2210 0.2424 ( 2062 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0727 -13.0727 -13.0720 -13.0720 -4.8376 -4.8376 0.0858 0.0858 5.7064 5.7064 6.0584 6.0584 7.9663 7.9663 8.4645 8.4645 9.4678 9.4678 10.1408 10.1408 16.1484 16.1484 k = 0.5273 0.2097 0.2488 ( 2060 PWs) bands (ev): -14.1159 -14.1159 -14.1102 -14.1102 -13.0850 -13.0850 -13.0728 -13.0728 -13.0719 -13.0719 -4.8312 -4.8312 0.1024 0.1024 5.6006 5.6006 6.0151 6.0151 7.8454 7.8454 8.5634 8.5634 9.5281 9.5281 10.3096 10.3096 16.0791 16.0791 k = 0.5312 0.1985 0.2552 ( 2067 PWs) bands (ev): -14.1158 -14.1158 -14.1102 -14.1102 -13.0850 -13.0850 -13.0730 -13.0730 -13.0719 -13.0719 -4.8239 -4.8239 0.1215 0.1215 5.4855 5.4855 5.9708 5.9708 7.7218 7.7218 8.6738 8.6738 9.5935 9.5935 10.4827 10.4827 16.0019 16.0019 k = 0.5352 0.1872 0.2615 ( 2067 PWs) bands (ev): -14.1158 -14.1158 -14.1103 -14.1103 -13.0849 -13.0849 -13.0732 -13.0732 -13.0718 -13.0718 -4.8159 -4.8159 0.1431 0.1431 5.3636 5.3636 5.9252 5.9252 7.5990 7.5990 8.7912 8.7912 9.6641 9.6641 10.6581 10.6581 15.9174 15.9174 k = 0.5391 0.1759 0.2679 ( 2068 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0849 -13.0849 -13.0734 -13.0734 -13.0717 -13.0717 -4.8070 -4.8070 0.1671 0.1671 5.2372 5.2372 5.8782 5.8782 7.4783 7.4783 8.9131 8.9131 9.7396 9.7396 10.8346 10.8346 15.8257 15.8257 k = 0.5430 0.1646 0.2743 ( 2064 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0848 -13.0848 -13.0736 -13.0736 -13.0716 -13.0716 -4.7974 -4.7974 0.1936 0.1936 5.1077 5.1077 5.8299 5.8299 7.3604 7.3604 9.0381 9.0381 9.8196 9.8196 11.0110 11.0110 15.7274 15.7274 k = 0.5469 0.1534 0.2807 ( 2064 PWs) bands (ev): -14.1156 -14.1156 -14.1105 -14.1105 -13.0848 -13.0848 -13.0739 -13.0739 -13.0715 -13.0715 -4.7871 -4.7871 0.2224 0.2224 4.9763 4.9763 5.7804 5.7804 7.2457 7.2457 9.1649 9.1649 9.9038 9.9038 11.1862 11.1862 15.6229 15.6229 k = 0.5508 0.1421 0.2870 ( 2068 PWs) bands (ev): -14.1156 -14.1156 -14.1106 -14.1106 -13.0847 -13.0847 -13.0741 -13.0741 -13.0714 -13.0714 -4.7762 -4.7762 0.2535 0.2535 4.8442 4.8442 5.7301 5.7301 7.1343 7.1343 9.2928 9.2928 9.9917 9.9917 11.3591 11.3591 15.5129 15.5129 k = 0.5547 0.1308 0.2934 ( 2068 PWs) bands (ev): -14.1155 -14.1155 -14.1107 -14.1107 -13.0847 -13.0847 -13.0743 -13.0743 -13.0713 -13.0713 -4.7648 -4.7648 0.2868 0.2868 4.7121 4.7121 5.6793 5.6793 7.0262 7.0262 9.4211 9.4211 10.0829 10.0829 11.5289 11.5289 15.3982 15.3982 k = 0.5586 0.1195 0.2998 ( 2066 PWs) bands (ev): -14.1154 -14.1154 -14.1108 -14.1108 -13.0847 -13.0847 -13.0746 -13.0746 -13.0712 -13.0712 -4.7530 -4.7530 0.3223 0.3223 4.5807 4.5807 5.6281 5.6281 6.9216 6.9216 9.5492 9.5492 10.1769 10.1769 11.6946 11.6946 15.2797 15.2797 k = 0.5625 0.1083 0.3062 ( 2070 PWs) bands (ev): -14.1154 -14.1154 -14.1109 -14.1109 -13.0847 -13.0847 -13.0748 -13.0748 -13.0710 -13.0710 -4.7408 -4.7408 0.3600 0.3600 4.4507 4.4507 5.5769 5.5769 6.8204 6.8204 9.6764 9.6764 10.2732 10.2732 11.8552 11.8552 15.1585 15.1585 k = 0.5664 0.0970 0.3126 ( 2064 PWs) bands (ev): -14.1153 -14.1153 -14.1109 -14.1109 -13.0847 -13.0847 -13.0751 -13.0751 -13.0709 -13.0709 -4.7283 -4.7283 0.3996 0.3996 4.3228 4.3228 5.5258 5.5258 6.7225 6.7225 9.8024 9.8024 10.3715 10.3715 12.0099 12.0099 15.0354 15.0354 k = 0.5703 0.0857 0.3189 ( 2066 PWs) bands (ev): -14.1153 -14.1153 -14.1110 -14.1110 -13.0847 -13.0847 -13.0753 -13.0753 -13.0707 -13.0707 -4.7156 -4.7156 0.4410 0.4410 4.1974 4.1974 5.4752 5.4752 6.6279 6.6279 9.9265 9.9265 10.4713 10.4713 12.1579 12.1579 14.9115 14.9115 k = 0.5742 0.0744 0.3253 ( 2066 PWs) bands (ev): -14.1152 -14.1152 -14.1111 -14.1111 -13.0847 -13.0847 -13.0755 -13.0755 -13.0705 -13.0705 -4.7028 -4.7028 0.4842 0.4842 4.0750 4.0750 5.4253 5.4253 6.5367 6.5367 10.0483 10.0483 10.5721 10.5721 12.2986 12.2986 14.7875 14.7875 k = 0.5781 0.0631 0.3317 ( 2068 PWs) bands (ev): -14.1152 -14.1152 -14.1112 -14.1112 -13.0848 -13.0848 -13.0758 -13.0758 -13.0703 -13.0703 -4.6901 -4.6901 0.5290 0.5290 3.9562 3.9562 5.3761 5.3761 6.4486 6.4486 10.1674 10.1674 10.6734 10.6734 12.4313 12.4313 14.6642 14.6642 k = 0.5820 0.0519 0.3381 ( 2070 PWs) bands (ev): -14.1151 -14.1151 -14.1113 -14.1113 -13.0849 -13.0849 -13.0760 -13.0760 -13.0701 -13.0701 -4.6775 -4.6775 0.5752 0.5752 3.8415 3.8415 5.3279 5.3279 6.3636 6.3636 10.2834 10.2834 10.7748 10.7748 12.5557 12.5557 14.5423 14.5423 k = 0.5859 0.0406 0.3445 ( 2072 PWs) bands (ev): -14.1151 -14.1151 -14.1113 -14.1113 -13.0850 -13.0850 -13.0762 -13.0762 -13.0699 -13.0699 -4.6651 -4.6651 0.6225 0.6225 3.7314 3.7314 5.2809 5.2809 6.2818 6.2818 10.3957 10.3957 10.8756 10.8756 12.6716 12.6716 14.4222 14.4222 k = 0.5898 0.0293 0.3508 ( 2072 PWs) bands (ev): -14.1151 -14.1151 -14.1114 -14.1114 -13.0851 -13.0851 -13.0764 -13.0764 -13.0697 -13.0697 -4.6532 -4.6532 0.6708 0.6708 3.6264 3.6264 5.2351 5.2351 6.2030 6.2030 10.5040 10.5040 10.9755 10.9755 12.7790 12.7790 14.3045 14.3045 k = 0.5938 0.0180 0.3572 ( 2072 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0852 -13.0852 -13.0765 -13.0765 -13.0694 -13.0694 -4.6417 -4.6417 0.7196 0.7196 3.5270 3.5270 5.1907 5.1907 6.1272 6.1272 10.6079 10.6079 11.0737 11.0737 12.8780 12.8780 14.1897 14.1897 k = 0.5977 0.0068 0.3636 ( 2076 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0854 -13.0854 -13.0767 -13.0767 -13.0692 -13.0692 -4.6308 -4.6308 0.7688 0.7688 3.4339 3.4339 5.1478 5.1478 6.0544 6.0544 10.7072 10.7072 11.1697 11.1697 12.9689 12.9689 14.0781 14.0781 k = 0.6016-0.0045 0.3700 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1116 -14.1116 -13.0855 -13.0855 -13.0769 -13.0769 -13.0690 -13.0690 -4.6206 -4.6206 0.8178 0.8178 3.3477 3.3477 5.1065 5.1065 5.9844 5.9844 10.8013 10.8013 11.2630 11.2630 13.0519 13.0519 13.9701 13.9701 k = 0.6055-0.0158 0.3764 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1116 -14.1116 -13.0857 -13.0857 -13.0770 -13.0770 -13.0687 -13.0687 -4.6113 -4.6113 0.8661 0.8661 3.2689 3.2689 5.0670 5.0670 5.9173 5.9173 10.8901 10.8901 11.3532 11.3532 13.1274 13.1274 13.8663 13.8663 k = 0.6094-0.0271 0.3827 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0859 -13.0859 -13.0771 -13.0771 -13.0685 -13.0685 -4.6030 -4.6030 0.9134 0.9134 3.1983 3.1983 5.0291 5.0291 5.8530 5.8530 10.9731 10.9731 11.4398 11.4398 13.1954 13.1954 13.7670 13.7670 k = 0.6133-0.0383 0.3891 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0860 -13.0860 -13.0773 -13.0773 -13.0683 -13.0683 -4.5957 -4.5957 0.9590 0.9590 3.1367 3.1367 4.9931 4.9931 5.7915 5.7915 11.0501 11.0501 11.5226 11.5226 13.2554 13.2554 13.6732 13.6732 k = 0.6172-0.0496 0.3955 ( 2082 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0862 -13.0862 -13.0774 -13.0774 -13.0680 -13.0680 -4.5897 -4.5897 1.0023 1.0023 3.0847 3.0847 4.9590 4.9590 5.7328 5.7328 11.1208 11.1208 11.6013 11.6013 13.3056 13.3056 13.5870 13.5870 k = 0.6211-0.0609 0.4019 ( 2080 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0864 -13.0864 -13.0775 -13.0775 -13.0678 -13.0678 -4.5850 -4.5850 1.0427 1.0427 3.0431 3.0431 4.9269 4.9269 5.6767 5.6767 11.1849 11.1849 11.6759 11.6759 13.3393 13.3393 13.5153 13.5153 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.6184-0.0684 0.4190 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5816 -4.5816 1.0803 1.0803 3.0136 3.0136 4.8732 4.8732 5.6483 5.6483 11.2160 11.2160 11.7653 11.7653 13.3405 13.3405 13.4830 13.4830 k = 0.6118-0.0646 0.4297 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0776 -13.0776 -13.0677 -13.0677 -4.5811 -4.5811 1.0820 1.0820 3.0166 3.0166 4.8107 4.8107 5.7149 5.7149 11.1469 11.1469 11.8127 11.8127 13.3548 13.3548 13.4960 13.4960 k = 0.6053-0.0608 0.4405 ( 2077 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0775 -13.0775 -13.0677 -13.0677 -4.5802 -4.5802 1.0848 1.0848 3.0218 3.0218 4.7240 4.7240 5.8084 5.8084 11.0515 11.0515 11.8734 11.8734 13.3680 13.3680 13.5271 13.5271 k = 0.5987-0.0570 0.4512 ( 2077 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0774 -13.0774 -13.0678 -13.0678 -4.5789 -4.5789 1.0886 1.0886 3.0289 3.0289 4.6245 4.6245 5.9173 5.9173 10.9409 10.9409 11.9380 11.9380 13.3719 13.3719 13.5823 13.5823 k = 0.5921-0.0532 0.4620 ( 2081 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0865 -13.0865 -13.0773 -13.0773 -13.0678 -13.0678 -4.5774 -4.5774 1.0934 1.0934 3.0381 3.0381 4.5190 4.5190 6.0346 6.0346 10.8217 10.8217 12.0024 12.0024 13.3663 13.3663 13.6596 13.6596 k = 0.5855-0.0494 0.4727 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0866 -13.0866 -13.0772 -13.0772 -13.0679 -13.0679 -4.5756 -4.5756 1.0991 1.0991 3.0493 3.0493 4.4114 4.4114 6.1562 6.1562 10.6977 10.6977 12.0654 12.0654 13.3536 13.3536 13.7538 13.7538 k = 0.5789-0.0456 0.4835 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1118 -14.1118 -13.0866 -13.0866 -13.0771 -13.0771 -13.0681 -13.0681 -4.5735 -4.5735 1.1056 1.1056 3.0625 3.0625 4.3039 4.3039 6.2795 6.2795 10.5716 10.5716 12.1270 12.1270 13.3356 13.3356 13.8605 13.8605 k = 0.5724-0.0418 0.4942 ( 2085 PWs) bands (ev): -14.1149 -14.1149 -14.1118 -14.1118 -13.0866 -13.0866 -13.0770 -13.0770 -13.0682 -13.0682 -4.5712 -4.5712 1.1128 1.1128 3.0777 3.0777 4.1982 4.1982 6.4026 6.4026 10.4453 10.4453 12.1876 12.1876 13.3133 13.3133 13.9762 13.9762 k = 0.5658-0.0380 0.5049 ( 2089 PWs) bands (ev): -14.1149 -14.1149 -14.1118 -14.1118 -13.0866 -13.0866 -13.0768 -13.0768 -13.0683 -13.0683 -4.5687 -4.5687 1.1204 1.1204 3.0949 3.0949 4.0954 4.0954 6.5240 6.5240 10.3207 10.3207 12.2478 12.2478 13.2872 13.2872 14.0981 14.0981 k = 0.5592-0.0342 0.5157 ( 2085 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0866 -13.0866 -13.0767 -13.0767 -13.0685 -13.0685 -4.5662 -4.5662 1.1283 1.1283 3.1140 3.1140 3.9963 3.9963 6.6421 6.6421 10.1993 10.1993 12.3080 12.3080 13.2576 13.2576 14.2240 14.2240 k = 0.5526-0.0304 0.5264 ( 2088 PWs) bands (ev): -14.1149 -14.1149 -14.1119 -14.1119 -13.0866 -13.0866 -13.0765 -13.0765 -13.0686 -13.0686 -4.5636 -4.5636 1.1364 1.1364 3.1350 3.1350 3.9016 3.9016 6.7554 6.7554 10.0828 10.0828 12.3688 12.3688 13.2247 13.2247 14.3517 14.3517 k = 0.5461-0.0266 0.5372 ( 2088 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0866 -13.0866 -13.0763 -13.0763 -13.0688 -13.0688 -4.5610 -4.5610 1.1444 1.1444 3.1580 3.1580 3.8119 3.8119 6.8624 6.8624 9.9729 9.9729 12.4302 12.4302 13.1887 13.1887 14.4797 14.4797 k = 0.5395-0.0228 0.5479 ( 2086 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0866 -13.0866 -13.0762 -13.0762 -13.0689 -13.0689 -4.5585 -4.5585 1.1520 1.1520 3.1828 3.1828 3.7279 3.7279 6.9612 6.9612 9.8714 9.8714 12.4922 12.4922 13.1497 13.1497 14.6066 14.6066 k = 0.5329-0.0190 0.5587 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0760 -13.0760 -13.0690 -13.0690 -4.5561 -4.5561 1.1590 1.1590 3.2094 3.2094 3.6501 3.6501 7.0499 7.0499 9.7803 9.7803 12.5546 12.5546 13.1079 13.1079 14.7311 14.7311 k = 0.5263-0.0152 0.5694 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0759 -13.0759 -13.0691 -13.0691 -4.5540 -4.5540 1.1652 1.1652 3.2378 3.2378 3.5790 3.5790 7.1265 7.1265 9.7019 9.7019 12.6171 12.6171 13.0635 13.0635 14.8522 14.8522 k = 0.5197-0.0114 0.5801 ( 2092 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0867 -13.0867 -13.0758 -13.0758 -13.0692 -13.0692 -4.5522 -4.5522 1.1704 1.1704 3.2679 3.2679 3.5151 3.5151 7.1887 7.1887 9.6382 9.6382 12.6788 12.6788 13.0169 13.0169 14.9685 14.9685 k = 0.5132-0.0076 0.5909 ( 2094 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0693 -13.0693 -4.5508 -4.5508 1.1742 1.1742 3.2995 3.2995 3.4589 3.4589 7.2345 7.2345 9.5913 9.5913 12.7387 12.7387 12.9686 12.9686 15.0778 15.0778 k = 0.5066-0.0038 0.6016 ( 2094 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0693 -13.0693 -4.5499 -4.5499 1.1766 1.1766 3.3323 3.3323 3.4112 3.4112 7.2625 7.2625 9.5626 9.5626 12.7942 12.7942 12.9208 12.9208 15.1729 15.1729 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0694 -13.0694 -4.5496 -4.5496 1.1775 1.1775 3.3578 3.3578 3.3807 3.3807 7.2718 7.2718 9.5531 9.5531 12.8276 12.8276 12.8901 12.8901 15.2204 15.2204 k = 0.5000-0.0000 0.6124 ( 2120 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0694 -13.0694 -4.5496 -4.5496 1.1775 1.1775 3.3578 3.3578 3.3807 3.3807 7.2718 7.2718 9.5531 9.5531 12.8276 12.8276 12.8901 12.8901 15.2204 15.2204 k = 0.5000 0.0078 0.6013 ( 2092 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0867 -13.0867 -13.0757 -13.0757 -13.0694 -13.0694 -4.5502 -4.5502 1.1735 1.1735 3.3623 3.3623 3.3858 3.3858 7.2716 7.2716 9.5512 9.5512 12.8255 12.8255 12.8881 12.8881 15.2181 15.2181 k = 0.5000 0.0156 0.5903 ( 2092 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0866 -13.0866 -13.0757 -13.0757 -13.0694 -13.0694 -4.5520 -4.5520 1.1616 1.1616 3.3745 3.3745 3.4024 3.4024 7.2709 7.2709 9.5459 9.5459 12.8186 12.8186 12.8825 12.8825 15.2112 15.2112 k = 0.5000 0.0234 0.5793 ( 2092 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0866 -13.0866 -13.0757 -13.0757 -13.0694 -13.0694 -4.5550 -4.5550 1.1424 1.1424 3.3921 3.3921 3.4321 3.4321 7.2698 7.2698 9.5370 9.5370 12.8054 12.8054 12.8741 12.8741 15.2005 15.2005 k = 0.5000 0.0312 0.5682 ( 2084 PWs) bands (ev): -14.1147 -14.1147 -14.1119 -14.1119 -13.0865 -13.0865 -13.0757 -13.0757 -13.0695 -13.0695 -4.5591 -4.5591 1.1164 1.1164 3.4147 3.4147 3.4746 3.4746 7.2683 7.2683 9.5247 9.5247 12.7836 12.7836 12.8639 12.8639 15.1873 15.1873 k = 0.5000 0.0390 0.5572 ( 2088 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0864 -13.0864 -13.0757 -13.0757 -13.0695 -13.0695 -4.5643 -4.5643 1.0846 1.0846 3.4426 3.4426 3.5287 3.5287 7.2664 7.2664 9.5091 9.5091 12.7511 12.7511 12.8523 12.8523 15.1732 15.1732 k = 0.5000 0.0468 0.5462 ( 2080 PWs) bands (ev): -14.1148 -14.1148 -14.1119 -14.1119 -13.0863 -13.0863 -13.0757 -13.0757 -13.0696 -13.0696 -4.5706 -4.5706 1.0478 1.0478 3.4762 3.4762 3.5930 3.5930 7.2644 7.2644 9.4906 9.4906 12.7066 12.7066 12.8388 12.8388 15.1602 15.1602 k = 0.5000 0.0546 0.5351 ( 2080 PWs) bands (ev): -14.1148 -14.1148 -14.1118 -14.1118 -13.0862 -13.0862 -13.0757 -13.0757 -13.0697 -13.0697 -4.5780 -4.5780 1.0069 1.0069 3.5155 3.5155 3.6664 3.6664 7.2622 7.2622 9.4692 9.4692 12.6493 12.6493 12.8224 12.8224 15.1501 15.1501 k = 0.5000 0.0624 0.5241 ( 2080 PWs) bands (ev): -14.1148 -14.1148 -14.1118 -14.1118 -13.0861 -13.0861 -13.0757 -13.0757 -13.0698 -13.0698 -4.5862 -4.5862 0.9629 0.9629 3.5605 3.5605 3.7480 3.7480 7.2601 7.2601 9.4452 9.4452 12.5787 12.5787 12.8019 12.8019 15.1446 15.1446 k = 0.5000 0.0702 0.5131 ( 2074 PWs) bands (ev): -14.1148 -14.1148 -14.1118 -14.1118 -13.0859 -13.0859 -13.0757 -13.0757 -13.0699 -13.0699 -4.5953 -4.5953 0.9164 0.9164 3.6111 3.6111 3.8366 3.8366 7.2580 7.2580 9.4189 9.4189 12.4948 12.4948 12.7759 12.7759 15.1440 15.1440 k = 0.5000 0.0780 0.5020 ( 2074 PWs) bands (ev): -14.1148 -14.1148 -14.1117 -14.1117 -13.0858 -13.0858 -13.0756 -13.0756 -13.0700 -13.0700 -4.6053 -4.6053 0.8684 0.8684 3.6672 3.6672 3.9316 3.9316 7.2563 7.2563 9.3905 9.3905 12.3976 12.3976 12.7432 12.7432 15.1476 15.1476 k = 0.5000 0.0858 0.4910 ( 2072 PWs) bands (ev): -14.1149 -14.1149 -14.1117 -14.1117 -13.0856 -13.0856 -13.0756 -13.0756 -13.0701 -13.0701 -4.6159 -4.6159 0.8193 0.8193 3.7286 3.7286 4.0320 4.0320 7.2551 7.2551 9.3602 9.3602 12.2878 12.2878 12.7028 12.7028 15.1540 15.1540 k = 0.5000 0.0936 0.4800 ( 2072 PWs) bands (ev): -14.1149 -14.1149 -14.1116 -14.1116 -13.0855 -13.0855 -13.0756 -13.0756 -13.0702 -13.0702 -4.6271 -4.6271 0.7697 0.7697 3.7954 3.7954 4.1371 4.1371 7.2547 7.2547 9.3283 9.3283 12.1665 12.1665 12.6535 12.6535 15.1617 15.1617 k = 0.5000 0.1014 0.4689 ( 2074 PWs) bands (ev): -14.1149 -14.1149 -14.1115 -14.1115 -13.0853 -13.0853 -13.0755 -13.0755 -13.0703 -13.0703 -4.6389 -4.6389 0.7200 0.7200 3.8672 3.8672 4.2463 4.2463 7.2553 7.2553 9.2950 9.2950 12.0347 12.0347 12.5944 12.5944 15.1713 15.1713 k = 0.5000 0.1092 0.4579 ( 2070 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0852 -13.0852 -13.0755 -13.0755 -13.0704 -13.0704 -4.6511 -4.6511 0.6708 0.6708 3.9440 3.9440 4.3589 4.3589 7.2571 7.2571 9.2605 9.2605 11.8939 11.8939 12.5250 12.5250 15.1842 15.1842 k = 0.5000 0.1170 0.4469 ( 2070 PWs) bands (ev): -14.1150 -14.1150 -14.1114 -14.1114 -13.0851 -13.0851 -13.0754 -13.0754 -13.0706 -13.0706 -4.6637 -4.6637 0.6223 0.6223 4.0256 4.0256 4.4743 4.4743 7.2606 7.2606 9.2249 9.2249 11.7455 11.7455 12.4448 12.4448 15.2021 15.2021 k = 0.5000 0.1248 0.4358 ( 2070 PWs) bands (ev): -14.1151 -14.1151 -14.1113 -14.1113 -13.0850 -13.0850 -13.0753 -13.0753 -13.0707 -13.0707 -4.6765 -4.6765 0.5747 0.5747 4.1117 4.1117 4.5917 4.5917 7.2661 7.2661 9.1884 9.1884 11.5909 11.5909 12.3538 12.3538 15.2262 15.2262 k = 0.5000 0.1326 0.4248 ( 2066 PWs) bands (ev): -14.1151 -14.1151 -14.1112 -14.1112 -13.0849 -13.0849 -13.0752 -13.0752 -13.0708 -13.0708 -4.6894 -4.6894 0.5284 0.5284 4.2022 4.2022 4.7105 4.7105 7.2741 7.2741 9.1509 9.1509 11.4317 11.4317 12.2521 12.2521 15.2569 15.2569 k = 0.5000 0.1404 0.4138 ( 2062 PWs) bands (ev): -14.1152 -14.1152 -14.1111 -14.1111 -13.0848 -13.0848 -13.0751 -13.0751 -13.0709 -13.0709 -4.7024 -4.7024 0.4836 0.4836 4.2969 4.2969 4.8300 4.8300 7.2852 7.2852 9.1126 9.1126 11.2690 11.2690 12.1401 12.1401 15.2946 15.2946 k = 0.5000 0.1482 0.4027 ( 2062 PWs) bands (ev): -14.1153 -14.1153 -14.1110 -14.1110 -13.0847 -13.0847 -13.0749 -13.0749 -13.0710 -13.0710 -4.7154 -4.7154 0.4403 0.4403 4.3955 4.3955 4.9494 4.9494 7.2998 7.2998 9.0733 9.0733 11.1044 11.1044 12.0184 12.0184 15.3391 15.3391 k = 0.5000 0.1560 0.3917 ( 2062 PWs) bands (ev): -14.1153 -14.1153 -14.1110 -14.1110 -13.0847 -13.0847 -13.0748 -13.0748 -13.0711 -13.0711 -4.7282 -4.7282 0.3989 0.3989 4.4978 4.4978 5.0679 5.0679 7.3187 7.3187 9.0329 9.0329 10.9391 10.9391 11.8879 11.8879 15.3901 15.3901 k = 0.5000 0.1638 0.3807 ( 2060 PWs) bands (ev): -14.1154 -14.1154 -14.1109 -14.1109 -13.0847 -13.0847 -13.0746 -13.0746 -13.0712 -13.0712 -4.7408 -4.7408 0.3593 0.3593 4.6034 4.6034 5.1845 5.1845 7.3426 7.3426 8.9913 8.9913 10.7743 10.7743 11.7493 11.7493 15.4469 15.4469 k = 0.5000 0.1716 0.3696 ( 2060 PWs) bands (ev): -14.1154 -14.1154 -14.1108 -14.1108 -13.0847 -13.0847 -13.0744 -13.0744 -13.0713 -13.0713 -4.7530 -4.7530 0.3217 0.3217 4.7119 4.7119 5.2982 5.2982 7.3725 7.3725 8.9479 8.9479 10.6115 10.6115 11.6036 11.6036 15.5091 15.5091 k = 0.5000 0.1794 0.3586 ( 2060 PWs) bands (ev): -14.1155 -14.1155 -14.1107 -14.1107 -13.0847 -13.0847 -13.0742 -13.0742 -13.0714 -13.0714 -4.7649 -4.7649 0.2862 0.2862 4.8231 4.8231 5.4080 5.4080 7.4091 7.4091 8.9025 8.9025 10.4522 10.4522 11.4517 11.4517 15.5757 15.5757 k = 0.5000 0.1872 0.3476 ( 2058 PWs) bands (ev): -14.1156 -14.1156 -14.1106 -14.1106 -13.0847 -13.0847 -13.0740 -13.0740 -13.0715 -13.0715 -4.7764 -4.7764 0.2530 0.2530 4.9363 4.9363 5.5128 5.5128 7.4535 7.4535 8.8543 8.8543 10.2978 10.2978 11.2946 11.2946 15.6460 15.6460 k = 0.5000 0.1951 0.3365 ( 2058 PWs) bands (ev): -14.1156 -14.1156 -14.1105 -14.1105 -13.0848 -13.0848 -13.0738 -13.0738 -13.0716 -13.0716 -4.7872 -4.7872 0.2219 0.2219 5.0511 5.0511 5.6115 5.6115 7.5065 7.5065 8.8028 8.8028 10.1500 10.1500 11.1332 11.1332 15.7190 15.7190 k = 0.5000 0.2029 0.3255 ( 2058 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0848 -13.0848 -13.0736 -13.0736 -13.0717 -13.0717 -4.7975 -4.7975 0.1932 0.1932 5.1667 5.1667 5.7033 5.7033 7.5689 7.5689 8.7470 8.7470 10.0107 10.0107 10.9685 10.9685 15.7938 15.7938 k = 0.5000 0.2107 0.3145 ( 2066 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0849 -13.0849 -13.0734 -13.0734 -13.0718 -13.0718 -4.8071 -4.8071 0.1668 0.1668 5.2822 5.2822 5.7873 5.7873 7.6409 7.6409 8.6864 8.6864 9.8815 9.8815 10.8014 10.8014 15.8693 15.8693 k = 0.5000 0.2185 0.3034 ( 2066 PWs) bands (ev): -14.1158 -14.1158 -14.1103 -14.1103 -13.0849 -13.0849 -13.0732 -13.0732 -13.0718 -13.0718 -4.8159 -4.8159 0.1428 0.1428 5.3965 5.3965 5.8634 5.8634 7.7228 7.7228 8.6207 8.6207 9.7640 9.7640 10.6330 10.6330 15.9442 15.9442 k = 0.5000 0.2263 0.2924 ( 2064 PWs) bands (ev): -14.1158 -14.1158 -14.1102 -14.1102 -13.0850 -13.0850 -13.0730 -13.0730 -13.0719 -13.0719 -4.8240 -4.8240 0.1213 0.1213 5.5081 5.5081 5.9315 5.9315 7.8138 7.8138 8.5502 8.5502 9.6595 9.6595 10.4644 10.4644 16.0173 16.0173 k = 0.5000 0.2341 0.2814 ( 2064 PWs) bands (ev): -14.1159 -14.1159 -14.1102 -14.1102 -13.0850 -13.0850 -13.0728 -13.0728 -13.0719 -13.0719 -4.8312 -4.8312 0.1022 0.1022 5.6150 5.6150 5.9922 5.9922 7.9121 7.9121 8.4771 8.4771 9.5682 9.5682 10.2970 10.2970 16.0871 16.0871 k = 0.5000 0.2419 0.2703 ( 2064 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0727 -13.0727 -13.0720 -13.0720 -4.8376 -4.8376 0.0856 0.0856 5.7146 5.7146 6.0467 6.0467 8.0136 8.0136 8.4064 8.4064 9.4897 9.4897 10.1327 10.1327 16.1522 16.1522 k = 0.5000 0.2497 0.2593 ( 2066 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0725 -13.0725 -13.0720 -13.0720 -4.8430 -4.8430 0.0716 0.0716 5.8035 5.8035 6.0962 6.0962 8.1042 8.1042 8.3534 8.3534 9.4222 9.4222 9.9742 9.9742 16.2110 16.2110 k = 0.5000 0.2575 0.2483 ( 2064 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0724 -13.0724 -13.0721 -13.0721 -4.8475 -4.8475 0.0600 0.0600 5.8782 5.8782 6.1421 6.1421 8.1403 8.1403 8.3634 8.3634 9.3625 9.3625 9.8260 9.8260 16.2619 16.2619 k = 0.5000 0.2653 0.2372 ( 2054 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8511 -4.8511 0.0511 0.0511 5.9357 5.9357 6.1842 6.1842 8.1116 8.1116 8.4474 8.4474 9.3057 9.3057 9.6956 9.6956 16.3035 16.3035 k = 0.5000 0.2731 0.2262 ( 2056 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8536 -4.8536 0.0446 0.0446 5.9752 5.9752 6.2198 6.2198 8.0708 8.0708 8.5502 8.5502 9.2466 9.2466 9.5943 9.5943 16.3342 16.3342 k = 0.5000 0.2809 0.2152 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8551 -4.8551 0.0408 0.0408 5.9978 5.9978 6.2441 6.2441 8.0411 8.0411 8.6373 8.6373 9.1900 9.1900 9.5325 9.5325 16.3531 16.3531 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8556 -4.8556 0.0395 0.0395 6.0051 6.0051 6.2527 6.2527 8.0305 8.0305 8.6739 8.6739 9.1634 9.1634 9.5124 9.5124 16.3595 16.3595 k = 0.5000 0.2887 0.2041 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8556 -4.8556 0.0395 0.0395 6.0051 6.0051 6.2527 6.2527 8.0305 8.0305 8.6739 8.6739 9.1634 9.1634 9.5124 9.5124 16.3595 16.3595 k = 0.4961 0.2864 0.2169 ( 2060 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0853 -13.0853 -13.0722 -13.0722 -13.0721 -13.0721 -4.8551 -4.8551 0.0408 0.0408 5.9978 5.9978 6.2440 6.2440 8.0411 8.0411 8.6372 8.6372 9.1900 9.1900 9.5326 9.5326 16.3531 16.3531 k = 0.4922 0.2842 0.2296 ( 2058 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8536 -4.8536 0.0447 0.0447 5.9751 5.9751 6.2197 6.2197 8.0707 8.0707 8.5502 8.5502 9.2466 9.2466 9.5946 9.5946 16.3341 16.3341 k = 0.4883 0.2819 0.2424 ( 2061 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0723 -13.0723 -13.0721 -13.0721 -4.8510 -4.8510 0.0511 0.0511 5.9353 5.9353 6.1844 6.1844 8.1100 8.1100 8.4493 8.4493 9.3048 9.3048 9.6965 9.6965 16.3032 16.3032 k = 0.4844 0.2797 0.2552 ( 2059 PWs) bands (ev): -14.1160 -14.1160 -14.1100 -14.1100 -13.0852 -13.0852 -13.0724 -13.0724 -13.0721 -13.0721 -4.8475 -4.8475 0.0601 0.0601 5.8767 5.8767 6.1436 6.1436 8.1284 8.1284 8.3771 8.3771 9.3586 9.3586 9.8283 9.8283 16.2613 16.2613 k = 0.4805 0.2774 0.2679 ( 2057 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0725 -13.0725 -13.0720 -13.0720 -4.8430 -4.8430 0.0717 0.0717 5.7996 5.7996 6.1012 6.1012 8.0730 8.0730 8.3897 8.3897 9.4118 9.4118 9.9789 9.9789 16.2094 16.2094 k = 0.4766 0.2751 0.2807 ( 2062 PWs) bands (ev): -14.1159 -14.1159 -14.1101 -14.1101 -13.0851 -13.0851 -13.0727 -13.0727 -13.0720 -13.0720 -4.8376 -4.8376 0.0858 0.0858 5.7064 5.7064 6.0584 6.0584 7.9663 7.9663 8.4645 8.4645 9.4678 9.4678 10.1408 10.1408 16.1484 16.1484 k = 0.4727 0.2729 0.2934 ( 2060 PWs) bands (ev): -14.1159 -14.1159 -14.1102 -14.1102 -13.0850 -13.0850 -13.0728 -13.0728 -13.0719 -13.0719 -4.8312 -4.8312 0.1024 0.1024 5.6006 5.6006 6.0151 6.0151 7.8454 7.8454 8.5634 8.5634 9.5281 9.5281 10.3096 10.3096 16.0791 16.0791 k = 0.4688 0.2706 0.3062 ( 2067 PWs) bands (ev): -14.1158 -14.1158 -14.1102 -14.1102 -13.0850 -13.0850 -13.0730 -13.0730 -13.0719 -13.0719 -4.8239 -4.8239 0.1215 0.1215 5.4855 5.4855 5.9708 5.9708 7.7218 7.7218 8.6738 8.6738 9.5935 9.5935 10.4827 10.4827 16.0019 16.0019 k = 0.4648 0.2684 0.3189 ( 2067 PWs) bands (ev): -14.1158 -14.1158 -14.1103 -14.1103 -13.0849 -13.0849 -13.0732 -13.0732 -13.0718 -13.0718 -4.8159 -4.8159 0.1431 0.1431 5.3636 5.3636 5.9252 5.9252 7.5990 7.5990 8.7912 8.7912 9.6641 9.6641 10.6581 10.6581 15.9174 15.9174 k = 0.4609 0.2661 0.3317 ( 2068 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0849 -13.0849 -13.0734 -13.0734 -13.0717 -13.0717 -4.8070 -4.8070 0.1671 0.1671 5.2372 5.2372 5.8782 5.8782 7.4783 7.4783 8.9131 8.9131 9.7396 9.7396 10.8346 10.8346 15.8257 15.8257 k = 0.4570 0.2639 0.3445 ( 2064 PWs) bands (ev): -14.1157 -14.1157 -14.1104 -14.1104 -13.0848 -13.0848 -13.0736 -13.0736 -13.0716 -13.0716 -4.7974 -4.7974 0.1936 0.1936 5.1077 5.1077 5.8299 5.8299 7.3604 7.3604 9.0381 9.0381 9.8196 9.8196 11.0110 11.0110 15.7274 15.7274 k = 0.4531 0.2616 0.3572 ( 2064 PWs) bands (ev): -14.1156 -14.1156 -14.1105 -14.1105 -13.0848 -13.0848 -13.0739 -13.0739 -13.0715 -13.0715 -4.7871 -4.7871 0.2224 0.2224 4.9763 4.9763 5.7804 5.7804 7.2457 7.2457 9.1649 9.1649 9.9038 9.9038 11.1862 11.1862 15.6229 15.6229 k = 0.4492 0.2594 0.3700 ( 2068 PWs) bands (ev): -14.1156 -14.1156 -14.1106 -14.1106 -13.0847 -13.0847 -13.0741 -13.0741 -13.0714 -13.0714 -4.7762 -4.7762 0.2535 0.2535 4.8442 4.8442 5.7301 5.7301 7.1343 7.1343 9.2928 9.2928 9.9917 9.9917 11.3591 11.3591 15.5129 15.5129 k = 0.4453 0.2571 0.3827 ( 2068 PWs) bands (ev): -14.1155 -14.1155 -14.1107 -14.1107 -13.0847 -13.0847 -13.0743 -13.0743 -13.0713 -13.0713 -4.7648 -4.7648 0.2868 0.2868 4.7121 4.7121 5.6793 5.6793 7.0262 7.0262 9.4211 9.4211 10.0829 10.0829 11.5289 11.5289 15.3982 15.3982 k = 0.4414 0.2548 0.3955 ( 2066 PWs) bands (ev): -14.1154 -14.1154 -14.1108 -14.1108 -13.0847 -13.0847 -13.0746 -13.0746 -13.0712 -13.0712 -4.7530 -4.7530 0.3223 0.3223 4.5807 4.5807 5.6281 5.6281 6.9216 6.9216 9.5492 9.5492 10.1769 10.1769 11.6946 11.6946 15.2797 15.2797 k = 0.4375 0.2526 0.4082 ( 2070 PWs) bands (ev): -14.1154 -14.1154 -14.1109 -14.1109 -13.0847 -13.0847 -13.0748 -13.0748 -13.0710 -13.0710 -4.7408 -4.7408 0.3600 0.3600 4.4507 4.4507 5.5769 5.5769 6.8204 6.8204 9.6764 9.6764 10.2732 10.2732 11.8552 11.8552 15.1585 15.1585 k = 0.4336 0.2503 0.4210 ( 2064 PWs) bands (ev): -14.1153 -14.1153 -14.1109 -14.1109 -13.0847 -13.0847 -13.0751 -13.0751 -13.0709 -13.0709 -4.7283 -4.7283 0.3996 0.3996 4.3228 4.3228 5.5258 5.5258 6.7225 6.7225 9.8024 9.8024 10.3715 10.3715 12.0099 12.0099 15.0354 15.0354 k = 0.4297 0.2481 0.4338 ( 2066 PWs) bands (ev): -14.1153 -14.1153 -14.1110 -14.1110 -13.0847 -13.0847 -13.0753 -13.0753 -13.0707 -13.0707 -4.7156 -4.7156 0.4410 0.4410 4.1974 4.1974 5.4752 5.4752 6.6279 6.6279 9.9265 9.9265 10.4713 10.4713 12.1579 12.1579 14.9115 14.9115 k = 0.4258 0.2458 0.4465 ( 2066 PWs) bands (ev): -14.1152 -14.1152 -14.1111 -14.1111 -13.0847 -13.0847 -13.0755 -13.0755 -13.0705 -13.0705 -4.7028 -4.7028 0.4842 0.4842 4.0750 4.0750 5.4253 5.4253 6.5367 6.5367 10.0483 10.0483 10.5721 10.5721 12.2986 12.2986 14.7875 14.7875 k = 0.4219 0.2436 0.4593 ( 2068 PWs) bands (ev): -14.1152 -14.1152 -14.1112 -14.1112 -13.0848 -13.0848 -13.0758 -13.0758 -13.0703 -13.0703 -4.6901 -4.6901 0.5290 0.5290 3.9562 3.9562 5.3761 5.3761 6.4486 6.4486 10.1674 10.1674 10.6734 10.6734 12.4313 12.4313 14.6642 14.6642 k = 0.4180 0.2413 0.4720 ( 2070 PWs) bands (ev): -14.1151 -14.1151 -14.1113 -14.1113 -13.0849 -13.0849 -13.0760 -13.0760 -13.0701 -13.0701 -4.6775 -4.6775 0.5752 0.5752 3.8415 3.8415 5.3279 5.3279 6.3636 6.3636 10.2834 10.2834 10.7748 10.7748 12.5557 12.5557 14.5423 14.5423 k = 0.4141 0.2391 0.4848 ( 2072 PWs) bands (ev): -14.1151 -14.1151 -14.1113 -14.1113 -13.0850 -13.0850 -13.0762 -13.0762 -13.0699 -13.0699 -4.6651 -4.6651 0.6225 0.6225 3.7314 3.7314 5.2809 5.2809 6.2818 6.2818 10.3957 10.3957 10.8756 10.8756 12.6716 12.6716 14.4222 14.4222 k = 0.4102 0.2368 0.4976 ( 2072 PWs) bands (ev): -14.1151 -14.1151 -14.1114 -14.1114 -13.0851 -13.0851 -13.0764 -13.0764 -13.0697 -13.0697 -4.6532 -4.6532 0.6708 0.6708 3.6264 3.6264 5.2351 5.2351 6.2030 6.2030 10.5040 10.5040 10.9755 10.9755 12.7790 12.7790 14.3045 14.3045 k = 0.4062 0.2345 0.5103 ( 2072 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0852 -13.0852 -13.0765 -13.0765 -13.0694 -13.0694 -4.6417 -4.6417 0.7196 0.7196 3.5270 3.5270 5.1907 5.1907 6.1272 6.1272 10.6079 10.6079 11.0737 11.0737 12.8780 12.8780 14.1897 14.1897 k = 0.4023 0.2323 0.5231 ( 2076 PWs) bands (ev): -14.1150 -14.1150 -14.1115 -14.1115 -13.0854 -13.0854 -13.0767 -13.0767 -13.0692 -13.0692 -4.6308 -4.6308 0.7688 0.7688 3.4339 3.4339 5.1478 5.1478 6.0544 6.0544 10.7072 10.7072 11.1697 11.1697 12.9689 12.9689 14.0781 14.0781 k = 0.3984 0.2300 0.5358 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1116 -14.1116 -13.0855 -13.0855 -13.0769 -13.0769 -13.0690 -13.0690 -4.6206 -4.6206 0.8178 0.8178 3.3477 3.3477 5.1065 5.1065 5.9844 5.9844 10.8013 10.8013 11.2630 11.2630 13.0519 13.0519 13.9701 13.9701 k = 0.3945 0.2278 0.5486 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1116 -14.1116 -13.0857 -13.0857 -13.0770 -13.0770 -13.0687 -13.0687 -4.6113 -4.6113 0.8661 0.8661 3.2689 3.2689 5.0670 5.0670 5.9173 5.9173 10.8901 10.8901 11.3532 11.3532 13.1274 13.1274 13.8663 13.8663 k = 0.3906 0.2255 0.5613 ( 2079 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0859 -13.0859 -13.0771 -13.0771 -13.0685 -13.0685 -4.6030 -4.6030 0.9134 0.9134 3.1983 3.1983 5.0291 5.0291 5.8530 5.8530 10.9731 10.9731 11.4398 11.4398 13.1954 13.1954 13.7670 13.7670 k = 0.3867 0.2233 0.5741 ( 2078 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0860 -13.0860 -13.0773 -13.0773 -13.0683 -13.0683 -4.5957 -4.5957 0.9590 0.9590 3.1367 3.1367 4.9931 4.9931 5.7915 5.7915 11.0501 11.0501 11.5226 11.5226 13.2554 13.2554 13.6732 13.6732 k = 0.3828 0.2210 0.5869 ( 2082 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0862 -13.0862 -13.0774 -13.0774 -13.0680 -13.0680 -4.5897 -4.5897 1.0023 1.0023 3.0847 3.0847 4.9590 4.9590 5.7328 5.7328 11.1208 11.1208 11.6013 11.6013 13.3056 13.3056 13.5870 13.5870 k = 0.3789 0.2188 0.5996 ( 2080 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0864 -13.0864 -13.0775 -13.0775 -13.0678 -13.0678 -4.5850 -4.5850 1.0427 1.0427 3.0431 3.0431 4.9269 4.9269 5.6767 5.6767 11.1849 11.1849 11.6759 11.6759 13.3393 13.3393 13.5153 13.5153 k = 0.3750 0.2165 0.6124 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.6250-0.0722 0.4082 ( 2085 PWs) bands (ev): -14.1150 -14.1150 -14.1117 -14.1117 -13.0865 -13.0865 -13.0776 -13.0776 -13.0676 -13.0676 -4.5818 -4.5818 1.0797 1.0797 3.0126 3.0126 4.8967 4.8967 5.6234 5.6234 11.2422 11.2422 11.7464 11.7464 13.3345 13.3345 13.4796 13.4796 k = 0.6184-0.0836 0.4082 ( 2083 PWs) bands (ev): -14.1151 -14.1151 -14.1118 -14.1118 -13.0868 -13.0868 -13.0778 -13.0778 -13.0673 -13.0673 -4.5781 -4.5781 1.1401 1.1401 2.9718 2.9718 4.8485 4.8485 5.5366 5.5366 11.3283 11.3283 11.8607 11.8607 13.2526 13.2526 13.5000 13.5000 k = 0.6118-0.0950 0.4082 ( 2079 PWs) bands (ev): -14.1151 -14.1151 -14.1118 -14.1118 -13.0870 -13.0870 -13.0780 -13.0780 -13.0670 -13.0670 -4.5752 -4.5752 1.2030 1.2030 2.9330 2.9330 4.8022 4.8022 5.4511 5.4511 11.4026 11.4026 11.9723 11.9723 13.1646 13.1646 13.5458 13.5458 k = 0.6053-0.1064 0.4082 ( 2075 PWs) bands (ev): -14.1152 -14.1152 -14.1118 -14.1118 -13.0873 -13.0873 -13.0781 -13.0781 -13.0666 -13.0666 -4.5731 -4.5731 1.2680 1.2680 2.8963 2.8963 4.7579 4.7579 5.3672 5.3672 11.4615 11.4615 12.0805 12.0805 13.0957 13.0957 13.5952 13.5952 k = 0.5987-0.1177 0.4082 ( 2075 PWs) bands (ev): -14.1152 -14.1152 -14.1118 -14.1118 -13.0875 -13.0875 -13.0783 -13.0783 -13.0663 -13.0663 -4.5717 -4.5717 1.3346 1.3346 2.8616 2.8616 4.7154 4.7154 5.2850 5.2850 11.5019 11.5019 12.1850 12.1850 13.0525 13.0525 13.6444 13.6444 k = 0.5921-0.1291 0.4082 ( 2075 PWs) bands (ev): -14.1153 -14.1153 -14.1118 -14.1118 -13.0877 -13.0877 -13.0784 -13.0784 -13.0660 -13.0660 -4.5708 -4.5708 1.4023 1.4023 2.8291 2.8291 4.6749 4.6749 5.2049 5.2049 11.5215 11.5215 12.2855 12.2855 13.0374 13.0374 13.6922 13.6922 k = 0.5855-0.1405 0.4082 ( 2085 PWs) bands (ev): -14.1153 -14.1153 -14.1119 -14.1119 -13.0880 -13.0880 -13.0786 -13.0786 -13.0657 -13.0657 -4.5704 -4.5704 1.4707 1.4707 2.7986 2.7986 4.6362 4.6362 5.1270 5.1270 11.5204 11.5204 12.3822 12.3822 13.0496 13.0496 13.7381 13.7381 k = 0.5789-0.1519 0.4082 ( 2083 PWs) bands (ev): -14.1154 -14.1154 -14.1119 -14.1119 -13.0882 -13.0882 -13.0787 -13.0787 -13.0655 -13.0655 -4.5705 -4.5705 1.5392 1.5392 2.7704 2.7704 4.5994 4.5994 5.0519 5.0519 11.5014 11.5014 12.4755 12.4755 13.0850 13.0850 13.7817 13.7817 k = 0.5724-0.1633 0.4082 ( 2075 PWs) bands (ev): -14.1154 -14.1154 -14.1119 -14.1119 -13.0884 -13.0884 -13.0788 -13.0788 -13.0652 -13.0652 -4.5708 -4.5708 1.6072 1.6072 2.7442 2.7442 4.5642 4.5642 4.9801 4.9801 11.4686 11.4686 12.5655 12.5655 13.1381 13.1381 13.8228 13.8228 k = 0.5658-0.1747 0.4082 ( 2081 PWs) bands (ev): -14.1155 -14.1155 -14.1119 -14.1119 -13.0886 -13.0886 -13.0789 -13.0789 -13.0650 -13.0650 -4.5714 -4.5714 1.6740 1.6740 2.7203 2.7203 4.5305 4.5305 4.9121 4.9121 11.4269 11.4269 12.6520 12.6520 13.2031 13.2031 13.8610 13.8610 k = 0.5592-0.1861 0.4082 ( 2080 PWs) bands (ev): -14.1155 -14.1155 -14.1119 -14.1119 -13.0888 -13.0888 -13.0790 -13.0790 -13.0648 -13.0648 -4.5721 -4.5721 1.7388 1.7388 2.6986 2.6986 4.4982 4.4982 4.8487 4.8487 11.3805 11.3805 12.7345 12.7345 13.2746 13.2746 13.8963 13.8963 k = 0.5526-0.1975 0.4082 ( 2072 PWs) bands (ev): -14.1156 -14.1156 -14.1119 -14.1119 -13.0890 -13.0890 -13.0791 -13.0791 -13.0646 -13.0646 -4.5730 -4.5730 1.8008 1.8008 2.6792 2.6792 4.4671 4.4671 4.7907 4.7907 11.3328 11.3328 12.8121 12.8121 13.3485 13.3485 13.9283 13.9283 k = 0.5461-0.2089 0.4082 ( 2072 PWs) bands (ev): -14.1156 -14.1156 -14.1119 -14.1119 -13.0892 -13.0892 -13.0792 -13.0792 -13.0644 -13.0644 -4.5739 -4.5739 1.8591 1.8591 2.6620 2.6620 4.4372 4.4372 4.7388 4.7388 11.2865 11.2865 12.8838 12.8838 13.4211 13.4211 13.9570 13.9570 k = 0.5395-0.2203 0.4082 ( 2068 PWs) bands (ev): -14.1157 -14.1157 -14.1119 -14.1119 -13.0893 -13.0893 -13.0793 -13.0793 -13.0642 -13.0642 -4.5748 -4.5748 1.9127 1.9127 2.6470 2.6470 4.4087 4.4087 4.6938 4.6938 11.2435 11.2435 12.9487 12.9487 13.4898 13.4898 13.9822 13.9822 k = 0.5329-0.2317 0.4082 ( 2068 PWs) bands (ev): -14.1157 -14.1157 -14.1119 -14.1119 -13.0894 -13.0894 -13.0793 -13.0793 -13.0641 -13.0641 -4.5756 -4.5756 1.9605 1.9605 2.6344 2.6344 4.3819 4.3819 4.6561 4.6561 11.2052 11.2052 13.0056 13.0056 13.5521 13.5521 14.0038 14.0038 k = 0.5263-0.2431 0.4082 ( 2068 PWs) bands (ev): -14.1157 -14.1157 -14.1119 -14.1119 -13.0895 -13.0895 -13.0794 -13.0794 -13.0640 -13.0640 -4.5764 -4.5764 2.0015 2.0015 2.6240 2.6240 4.3578 4.3578 4.6257 4.6257 11.1728 11.1728 13.0536 13.0536 13.6061 13.6061 14.0216 14.0216 k = 0.5197-0.2545 0.4082 ( 2068 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0896 -13.0896 -13.0794 -13.0794 -13.0639 -13.0639 -4.5770 -4.5770 2.0347 2.0347 2.6159 2.6159 4.3373 4.3373 4.6026 4.6026 11.1469 11.1469 13.0919 13.0919 13.6499 13.6499 14.0356 14.0356 k = 0.5132-0.2659 0.4082 ( 2060 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0794 -13.0794 -13.0638 -13.0638 -4.5774 -4.5774 2.0592 2.0592 2.6101 2.6101 4.3216 4.3216 4.5865 4.5865 11.1280 11.1280 13.1197 13.1197 13.6823 13.6823 14.0457 14.0457 k = 0.5066-0.2773 0.4082 ( 2064 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5777 -4.5777 2.0742 2.0742 2.6066 2.6066 4.3117 4.3117 4.5770 4.5770 11.1166 11.1166 13.1367 13.1367 13.7022 13.7022 14.0517 14.0517 k = 0.5000-0.2887 0.4082 ( 2068 PWs) bands (ev): -14.1158 -14.1158 -14.1119 -14.1119 -13.0897 -13.0897 -13.0795 -13.0795 -13.0638 -13.0638 -4.5778 -4.5778 2.0792 2.0792 2.6055 2.6055 4.3083 4.3083 4.5739 4.5739 11.1128 11.1128 13.1423 13.1423 13.7089 13.7089 14.0537 14.0537 Writing output data file SnSe.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 36.70s CPU 37.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.69s CPU 37.61s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 350 calls) cegterg : 33.22s CPU 33.81s WALL ( 368 calls) Called by sum_band: Called by *egterg: h_psi : 15.17s CPU 15.74s WALL ( 5404 calls) s_psi : 0.48s CPU 0.49s WALL ( 5404 calls) g_psi : 0.04s CPU 0.05s WALL ( 4686 calls) cdiaghg : 17.37s CPU 17.33s WALL ( 5036 calls) cegterg:over : 0.94s CPU 1.03s WALL ( 4686 calls) cegterg:upda : 0.77s CPU 0.79s WALL ( 4686 calls) cegterg:last : 0.30s CPU 0.34s WALL ( 759 calls) cdiaghg:chol : 0.84s CPU 0.86s WALL ( 5036 calls) cdiaghg:inve : 0.38s CPU 0.42s WALL ( 5036 calls) cdiaghg:para : 1.11s CPU 1.01s WALL ( 10072 calls) Called by h_psi: h_psi:vloc : 14.03s CPU 14.57s WALL ( 5404 calls) h_psi:vnl : 1.12s CPU 1.15s WALL ( 5404 calls) add_vuspsi : 0.60s CPU 0.60s WALL ( 5404 calls) General routines calbec : 0.50s CPU 0.53s WALL ( 5404 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.03s CPU 13.55s WALL ( 305356 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 700 calls) Parallel routines fft_scatter : 6.66s CPU 6.88s WALL ( 305379 calls) PWSCF : 0m44.30s CPU 1m 1.73s WALL This run was terminated on: 21:15:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=