Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:43 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: ./CsF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 39 39 11 986 986 146 Max 40 40 12 990 990 149 Sum 1417 1417 409 35557 35557 5329 bravais-lattice index = 14 lattice parameter (alat) = 8.0281 a.u. unit-cell volume = 365.8696 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.028118 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028409 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028409 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028409 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028409 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028409 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028409 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028409 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028409 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028409 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028409 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028409 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028409 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028409 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028409 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028409 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028409 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028409 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028409 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028409 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028409 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028409 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028409 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028409 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028409 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028409 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028409 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028409 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028409 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028409 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028409 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028409 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028409 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028409 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028409 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028409 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028409 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028409 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028409 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028409 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028409 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028409 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028409 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028409 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028409 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028409 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028409 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028409 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028409 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028409 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028409 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028409 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028409 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028409 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028409 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028409 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028409 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028409 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028409 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028409 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028409 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028409 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028409 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028409 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028409 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028409 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028409 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028409 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028409 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028409 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028409 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028409 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028409 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028409 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028409 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028409 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028409 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028409 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028409 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028409 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028409 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028409 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028409 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028409 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028409 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028409 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028409 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028409 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028409 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028409 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028409 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028409 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028409 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028409 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028409 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028409 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028409 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028409 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028409 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028409 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028409 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028409 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028409 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028409 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028409 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028409 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028409 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028409 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028409 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028409 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028409 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028409 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028409 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028409 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028409 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028409 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028409 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028409 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028409 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028409 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028409 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028409 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028409 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028409 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028409 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028409 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028409 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028409 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028409 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028409 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028409 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028409 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028409 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028409 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028409 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028409 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028409 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028409 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028409 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028409 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028409 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028409 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028409 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028409 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028409 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028409 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028409 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028409 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028409 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028409 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028409 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028409 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028409 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028409 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028409 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028409 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028409 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028409 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028409 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028409 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028409 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028409 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028409 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028409 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028409 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028409 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028409 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028409 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028409 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028409 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028409 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028409 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028409 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028409 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028409 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028409 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028409 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028409 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028409 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028409 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028409 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028409 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028409 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028409 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028409 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028409 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028409 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028409 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028409 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028409 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028409 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028409 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028409 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028409 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028409 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028409 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028409 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028409 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028409 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028409 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028409 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028409 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028409 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028409 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028409 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028409 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028409 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028409 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028409 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028409 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028409 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028409 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028409 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028409 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028409 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028409 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028409 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028409 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028409 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028409 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028409 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028409 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028409 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028409 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028409 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028409 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028409 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028409 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028409 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028409 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028409 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028409 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028409 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028409 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028409 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028409 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028409 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028409 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028409 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028409 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028409 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028409 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 262) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028409 k( 263) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028409 k( 264) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028409 k( 265) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028409 k( 266) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028409 k( 267) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028409 k( 268) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028409 k( 269) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028409 k( 270) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028409 k( 271) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028409 k( 272) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028409 k( 273) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028409 k( 274) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028409 k( 275) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028409 k( 276) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028409 k( 277) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028409 k( 278) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028409 k( 279) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028409 k( 280) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028409 k( 281) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028409 k( 282) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028409 k( 283) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028409 k( 284) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028409 k( 285) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028409 k( 286) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028409 k( 287) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028409 k( 288) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028409 k( 289) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028409 k( 290) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028409 k( 291) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028409 k( 292) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028409 k( 293) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028409 k( 294) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028409 k( 295) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028409 k( 296) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028409 k( 297) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028409 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 300) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028409 k( 301) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028409 k( 302) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028409 k( 303) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028409 k( 304) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028409 k( 305) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028409 k( 306) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028409 k( 307) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028409 k( 308) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028409 k( 309) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028409 k( 310) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028409 k( 311) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028409 k( 312) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028409 k( 313) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028409 k( 314) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028409 k( 315) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028409 k( 316) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028409 k( 317) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028409 k( 318) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028409 k( 319) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028409 k( 320) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028409 k( 321) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028409 k( 322) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028409 k( 323) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028409 k( 324) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028409 k( 325) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028409 k( 326) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028409 k( 327) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028409 k( 328) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028409 k( 329) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028409 k( 330) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028409 k( 331) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028409 k( 332) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 333) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 334) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028409 k( 335) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028409 k( 336) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028409 k( 337) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028409 k( 338) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028409 k( 339) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028409 k( 340) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028409 k( 341) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028409 k( 342) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028409 k( 343) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028409 k( 344) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028409 k( 345) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028409 k( 346) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028409 k( 347) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028409 k( 348) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028409 k( 349) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028409 k( 350) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028409 k( 351) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028409 k( 352) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028409 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028409 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028409 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028409 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028409 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028409 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028409 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028409 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028409 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028409 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028409 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028409 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028409 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028409 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028409 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028409 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028409 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028409 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028409 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028409 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028409 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028409 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028409 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028409 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028409 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028409 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028409 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028409 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028409 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028409 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028409 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028409 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028409 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028409 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028409 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028409 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028409 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028409 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028409 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028409 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028409 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028409 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028409 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028409 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028409 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028409 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028409 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028409 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028409 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028409 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028409 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028409 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028409 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028409 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028409 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028409 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028409 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028409 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028409 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028409 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028409 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028409 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028409 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028409 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028409 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028409 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028409 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028409 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028409 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028409 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028409 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028409 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028409 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028409 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028409 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028409 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028409 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028409 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028409 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028409 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028409 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028409 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028409 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028409 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028409 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028409 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028409 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028409 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028409 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028409 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028409 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028409 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028409 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028409 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028409 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028409 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028409 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028409 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028409 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028409 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028409 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028409 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028409 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028409 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028409 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028409 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028409 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028409 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028409 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028409 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028409 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028409 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028409 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028409 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028409 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028409 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028409 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028409 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028409 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028409 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028409 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028409 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028409 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028409 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028409 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028409 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028409 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028409 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028409 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028409 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028409 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028409 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028409 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028409 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028409 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028409 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028409 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028409 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028409 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028409 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028409 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028409 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028409 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028409 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028409 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028409 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028409 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028409 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028409 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028409 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028409 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028409 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028409 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028409 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028409 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028409 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028409 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028409 k( 173) = ( 0.1413043 0.1413044 0.1413044), wk = 0.0028409 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028409 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028409 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028409 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028409 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028409 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028409 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028409 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028409 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028409 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028409 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028409 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028409 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028409 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028409 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028409 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028409 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028409 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028409 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028409 k( 193) = ( 0.3586956 0.3586957 0.3586957), wk = 0.0028409 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028409 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028409 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028409 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028409 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028409 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028409 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028409 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028409 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028409 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028409 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028409 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028409 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028409 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028409 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028409 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028409 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028409 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028409 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028409 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028409 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028409 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028409 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028409 k( 219) = ( 0.5454545 0.4090909 0.5454546), wk = 0.0028409 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028409 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028409 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028409 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028409 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028409 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028409 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028409 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028409 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028409 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028409 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028409 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028409 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028409 k( 233) = ( 0.5984848 0.3030303 0.5984849), wk = 0.0028409 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028409 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028409 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028409 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028409 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028409 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028409 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028409 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028409 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028409 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028409 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028409 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028409 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028409 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028409 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028409 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028409 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028409 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028409 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028409 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028409 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028409 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028409 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028409 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028409 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 262) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028409 k( 263) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028409 k( 264) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028409 k( 265) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028409 k( 266) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028409 k( 267) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028409 k( 268) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028409 k( 269) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028409 k( 270) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028409 k( 271) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028409 k( 272) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028409 k( 273) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028409 k( 274) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028409 k( 275) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028409 k( 276) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028409 k( 277) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028409 k( 278) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028409 k( 279) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028409 k( 280) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028409 k( 281) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028409 k( 282) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028409 k( 283) = ( 0.5000000 0.3986486 0.6013514), wk = 0.0028409 k( 284) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028409 k( 285) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028409 k( 286) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028409 k( 287) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028409 k( 288) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028409 k( 289) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028409 k( 290) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028409 k( 291) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028409 k( 292) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028409 k( 293) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028409 k( 294) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028409 k( 295) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028409 k( 296) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028409 k( 297) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028409 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 300) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028409 k( 301) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028409 k( 302) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028409 k( 303) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028409 k( 304) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028409 k( 305) = ( 0.4772727 0.4772727 0.5454546), wk = 0.0028409 k( 306) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028409 k( 307) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028409 k( 308) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028409 k( 309) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028409 k( 310) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028409 k( 311) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028409 k( 312) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028409 k( 313) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028409 k( 314) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028409 k( 315) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028409 k( 316) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028409 k( 317) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028409 k( 318) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028409 k( 319) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028409 k( 320) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028409 k( 321) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028409 k( 322) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028409 k( 323) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028409 k( 324) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028409 k( 325) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028409 k( 326) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028409 k( 327) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028409 k( 328) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028409 k( 329) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028409 k( 330) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028409 k( 331) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028409 k( 332) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 333) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 334) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028409 k( 335) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028409 k( 336) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028409 k( 337) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028409 k( 338) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028409 k( 339) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028409 k( 340) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028409 k( 341) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028409 k( 342) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028409 k( 343) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028409 k( 344) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028409 k( 345) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028409 k( 346) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028409 k( 347) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028409 k( 348) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028409 k( 349) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028409 k( 350) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028409 k( 351) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028409 k( 352) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 Dense grid: 35557 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 256, 24) NL pseudopotentials 0.15 Mb ( 128, 76) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 256, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 76, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CsF.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.2 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.6 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu 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total cpu time spent up to now is 10.3 secs Computing kpt #: 39 total cpu time spent up to now is 10.7 secs Computing kpt #: 40 total cpu time spent up to now is 11.1 secs Computing kpt #: 41 total cpu time spent up to now is 11.4 secs Computing kpt #: 42 total cpu time spent up to now is 11.8 secs Computing kpt #: 43 total cpu time spent up to now is 12.3 secs Computing kpt #: 44 total cpu time spent up to now is 12.7 secs Computing kpt #: 45 total cpu time spent up to now is 13.0 secs Computing kpt #: 46 total cpu time spent up to now is 13.4 secs Computing kpt #: 47 total cpu time spent up to now is 13.7 secs Computing kpt #: 48 total cpu time spent up to now is 14.0 secs Computing kpt #: 49 total cpu time spent up to now is 14.3 secs Computing kpt #: 50 total cpu time spent up to now is 14.6 secs Computing kpt #: 51 total cpu time spent up to now is 14.9 secs Computing kpt #: 52 total cpu time spent up to now is 15.2 secs Computing kpt #: 53 total cpu time spent up to now is 15.5 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Computing kpt #: 116 total cpu time spent up to now is 30.0 secs Computing kpt #: 117 total cpu time spent up to now is 30.2 secs Computing kpt #: 118 total cpu time spent up to now is 30.4 secs Computing kpt #: 119 total cpu time spent up to now is 30.7 secs Computing kpt #: 120 total cpu time spent up to now is 30.9 secs Computing kpt #: 121 total cpu time spent up to now is 31.2 secs Computing kpt #: 122 total cpu time spent up to now is 31.4 secs Computing kpt #: 123 total cpu time spent up to now is 31.7 secs Computing kpt #: 124 total cpu time spent up to now is 31.9 secs Computing kpt #: 125 total cpu time spent up to now is 32.2 secs Computing kpt #: 126 total cpu time spent up to now is 32.4 secs Computing kpt #: 127 total cpu time spent up to now is 32.8 secs Computing kpt #: 128 total cpu time spent up to now is 33.0 secs Computing kpt #: 129 total cpu time spent up to now is 33.2 secs Computing kpt #: 130 total cpu time spent up to now is 33.5 secs Computing kpt #: 131 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total cpu time spent up to now is 43.8 secs Computing kpt #: 178 total cpu time spent up to now is 44.0 secs Computing kpt #: 179 total cpu time spent up to now is 44.2 secs Computing kpt #: 180 total cpu time spent up to now is 44.4 secs Computing kpt #: 181 total cpu time spent up to now is 44.6 secs Computing kpt #: 182 total cpu time spent up to now is 44.8 secs Computing kpt #: 183 total cpu time spent up to now is 45.0 secs Computing kpt #: 184 total cpu time spent up to now is 45.2 secs Computing kpt #: 185 total cpu time spent up to now is 45.4 secs Computing kpt #: 186 total cpu time spent up to now is 45.6 secs Computing kpt #: 187 total cpu time spent up to now is 45.8 secs Computing kpt #: 188 total cpu time spent up to now is 46.0 secs Computing kpt #: 189 total cpu time spent up to now is 46.2 secs Computing kpt #: 190 total cpu time spent up to now is 46.4 secs Computing kpt #: 191 total cpu time spent up to now is 46.6 secs Computing kpt #: 192 total cpu time spent up 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Computing kpt #: 208 total cpu time spent up to now is 50.0 secs Computing kpt #: 209 total cpu time spent up to now is 50.2 secs Computing kpt #: 210 total cpu time spent up to now is 50.4 secs Computing kpt #: 211 total cpu time spent up to now is 50.6 secs Computing kpt #: 212 total cpu time spent up to now is 50.8 secs Computing kpt #: 213 total cpu time spent up to now is 51.0 secs Computing kpt #: 214 total cpu time spent up to now is 51.2 secs Computing kpt #: 215 total cpu time spent up to now is 51.4 secs Computing kpt #: 216 total cpu time spent up to now is 51.6 secs Computing kpt #: 217 total cpu time spent up to now is 51.8 secs Computing kpt #: 218 total cpu time spent up to now is 51.9 secs Computing kpt #: 219 total cpu time spent up to now is 52.1 secs Computing kpt #: 220 total cpu time spent up to now is 52.3 secs Computing kpt #: 221 total cpu time spent up to now is 52.5 secs Computing kpt #: 222 total cpu time spent up to now is 52.7 secs Computing kpt #: 223 total cpu time spent up to now is 52.9 secs Computing kpt #: 224 total cpu time spent up to now is 53.1 secs Computing kpt #: 225 total cpu time spent up to now is 53.3 secs Computing kpt #: 226 total cpu time spent up to now is 53.5 secs Computing kpt #: 227 total cpu time spent up to now is 53.7 secs Computing kpt #: 228 total cpu time spent up to now is 53.9 secs Computing kpt #: 229 total cpu time spent up to now is 54.1 secs Computing kpt #: 230 total cpu time spent up to now is 54.3 secs Computing kpt #: 231 total cpu time spent up to now is 54.6 secs Computing kpt #: 232 total cpu time spent up to now is 54.8 secs Computing kpt #: 233 total cpu time spent up to now is 55.1 secs Computing kpt #: 234 total cpu time spent up to now is 55.3 secs Computing kpt #: 235 total cpu time spent up to now is 55.6 secs Computing kpt #: 236 total cpu time spent up to now is 55.8 secs Computing kpt #: 237 total cpu time spent up to now is 56.1 secs Computing kpt #: 238 total cpu time spent up to now is 56.4 secs Computing kpt #: 239 total cpu time spent up to now is 56.7 secs Computing kpt #: 240 total cpu time spent up to now is 57.0 secs Computing kpt #: 241 total cpu time spent up to now is 57.3 secs Computing kpt #: 242 total cpu time spent up to now is 57.6 secs Computing kpt #: 243 total cpu time spent up to now is 57.9 secs Computing kpt #: 244 total cpu time spent up to now is 58.1 secs Computing kpt #: 245 total cpu time spent up to now is 58.4 secs Computing kpt #: 246 total cpu time spent up to now is 58.6 secs Computing kpt #: 247 total cpu time spent up to now is 58.8 secs Computing kpt #: 248 total cpu time spent up to now is 59.0 secs Computing kpt #: 249 total cpu time spent up to now is 59.2 secs Computing kpt #: 250 total cpu time spent up to now is 59.4 secs Computing kpt #: 251 total cpu time spent up to now is 59.6 secs Computing kpt #: 252 total cpu time spent up to now is 59.8 secs Computing kpt #: 253 total cpu time spent up to now is 60.0 secs Computing kpt #: 254 total cpu time spent up to now is 60.2 secs Computing kpt #: 255 total cpu time spent up to now is 60.4 secs Computing kpt #: 256 total cpu time spent up to now is 60.6 secs Computing kpt #: 257 total cpu time spent up to now is 60.8 secs Computing kpt #: 258 total cpu time spent up to now is 61.0 secs Computing kpt #: 259 total cpu time spent up to now is 61.2 secs Computing kpt #: 260 total cpu time spent up to now is 61.4 secs Computing kpt #: 261 total cpu time spent up to now is 61.6 secs Computing kpt #: 262 total cpu time spent up to now is 61.8 secs Computing kpt #: 263 total cpu time spent up to now is 62.0 secs Computing kpt #: 264 total cpu time spent up to now is 62.1 secs Computing kpt #: 265 total cpu time spent up to now is 62.3 secs Computing kpt #: 266 total cpu time spent up to now is 62.5 secs Computing kpt #: 267 total cpu time spent up to now is 63.0 secs Computing kpt #: 268 total cpu time spent up to now is 63.2 secs Computing kpt #: 269 total cpu time spent up to now is 63.4 secs Computing kpt #: 270 total cpu time spent up to now is 63.6 secs Computing kpt #: 271 total cpu time spent up to now is 63.9 secs Computing kpt #: 272 total cpu time spent up to now is 64.1 secs Computing kpt #: 273 total cpu time spent up to now is 64.4 secs Computing kpt #: 274 total cpu time spent up to now is 64.6 secs Computing kpt #: 275 total cpu time spent up to now is 64.9 secs Computing kpt #: 276 total cpu time spent up to now is 65.1 secs Computing kpt #: 277 total cpu time spent up to now is 65.3 secs Computing kpt #: 278 total cpu time spent up to now is 65.5 secs Computing kpt #: 279 total cpu time spent up to now is 65.7 secs Computing kpt #: 280 total cpu time spent up to now is 66.0 secs Computing kpt #: 281 total cpu time spent up to now is 66.2 secs Computing kpt #: 282 total cpu time spent up to now is 66.4 secs Computing kpt #: 283 total cpu time spent up to now is 66.6 secs Computing kpt #: 284 total cpu time spent up to now is 66.8 secs Computing kpt #: 285 total cpu time spent up to now is 66.9 secs Computing kpt #: 286 total cpu time spent up to now is 67.1 secs Computing kpt #: 287 total cpu time spent up to now is 67.3 secs Computing kpt #: 288 total cpu time spent up to now is 67.5 secs Computing kpt #: 289 total cpu time spent up to now is 67.7 secs Computing kpt #: 290 total cpu time spent up to now is 67.9 secs Computing kpt #: 291 total cpu time spent up to now is 68.1 secs Computing kpt #: 292 total cpu time spent up to now is 68.3 secs Computing kpt #: 293 total cpu time spent up to now is 68.5 secs Computing kpt #: 294 total cpu time spent up to now is 68.7 secs Computing kpt #: 295 total cpu time spent up to now is 68.9 secs Computing kpt #: 296 total cpu time spent up to now is 69.1 secs Computing kpt #: 297 total cpu time spent up to now is 69.3 secs Computing kpt #: 298 total cpu time spent up to now is 69.5 secs Computing kpt #: 299 total cpu time spent up to now is 69.7 secs Computing kpt #: 300 total cpu time spent up to now is 69.9 secs Computing kpt #: 301 total cpu time spent up to now is 70.1 secs Computing kpt #: 302 total cpu time spent up to now is 70.2 secs Computing kpt #: 303 total cpu time spent up to now is 70.4 secs Computing kpt #: 304 total cpu time spent up to now is 70.6 secs Computing kpt #: 305 total cpu time spent up to now is 70.8 secs Computing kpt #: 306 total cpu time spent up to now is 71.0 secs Computing kpt #: 307 total cpu time spent up to now is 71.2 secs Computing kpt #: 308 total cpu time spent up to now is 71.4 secs Computing kpt #: 309 total cpu time spent up to now is 71.6 secs Computing kpt #: 310 total cpu time spent up to now is 71.8 secs Computing kpt #: 311 total cpu time spent up to now is 72.0 secs Computing kpt #: 312 total cpu time spent up to now is 72.2 secs Computing kpt #: 313 total cpu time spent up to now is 72.4 secs Computing kpt #: 314 total cpu time spent up to now is 72.6 secs Computing kpt #: 315 total cpu time spent up to now is 72.8 secs Computing kpt #: 316 total cpu time spent up to now is 73.0 secs Computing kpt #: 317 total cpu time spent up to now is 73.2 secs Computing kpt #: 318 total cpu time spent up to now is 73.4 secs Computing kpt #: 319 total cpu time spent up to now is 73.6 secs Computing kpt #: 320 total cpu time spent up to now is 73.8 secs Computing kpt #: 321 total cpu time spent up to now is 74.0 secs Computing kpt #: 322 total cpu time spent up to now is 74.2 secs Computing kpt #: 323 total cpu time spent up to now is 74.4 secs Computing kpt #: 324 total cpu time spent up to now is 74.7 secs Computing kpt #: 325 total cpu time spent up to now is 74.9 secs Computing kpt #: 326 total cpu time spent up to now is 75.2 secs Computing kpt #: 327 total cpu time spent up to now is 75.5 secs Computing kpt #: 328 total cpu time spent up to now is 75.7 secs Computing kpt #: 329 total cpu time spent up to now is 76.0 secs Computing kpt #: 330 total cpu time spent up to now is 76.3 secs Computing kpt #: 331 total cpu time spent up to now is 76.6 secs Computing kpt #: 332 total cpu time spent up to now is 76.9 secs Computing kpt #: 333 total cpu time spent up to now is 77.2 secs Computing kpt #: 334 total cpu time spent up to now is 77.4 secs Computing kpt #: 335 total cpu time spent up to now is 77.7 secs Computing kpt #: 336 total cpu time spent up to now is 78.0 secs Computing kpt #: 337 total cpu time spent up to now is 78.2 secs Computing kpt #: 338 total cpu time spent up to now is 78.4 secs Computing kpt #: 339 total cpu time spent up to now is 78.7 secs Computing kpt #: 340 total cpu time spent up to now is 78.9 secs Computing kpt #: 341 total cpu time spent up to now is 79.1 secs Computing kpt #: 342 total cpu time spent up to now is 79.3 secs Computing kpt #: 343 total cpu time spent up to now is 79.6 secs Computing kpt #: 344 total cpu time spent up to now is 79.8 secs Computing kpt #: 345 total cpu time spent up to now is 80.1 secs Computing kpt #: 346 total cpu time spent up to now is 80.3 secs Computing kpt #: 347 total cpu time spent up to now is 80.6 secs Computing kpt #: 348 total cpu time spent up to now is 80.8 secs Computing kpt #: 349 total cpu time spent up to now is 81.1 secs Computing kpt #: 350 total cpu time spent up to now is 81.4 secs Computing kpt #: 351 total cpu time spent up to now is 81.7 secs Computing kpt #: 352 total cpu time spent up to now is 82.0 secs ethr = 6.25E-08, avg # of iterations = 21.5 total cpu time spent up to now is 82.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -15.8929 -15.8929 -13.7725 -13.7725 -2.3013 -2.3013 -0.7946 -0.7946 -0.7946 -0.7946 2.8591 2.8591 3.0100 3.0100 3.0100 3.0100 8.9906 8.9906 11.2137 11.2137 11.2137 11.2137 11.2798 11.2798 k = 0.0094-0.0054 0.0077 ( 4477 PWs) bands (ev): -15.8926 -15.8926 -13.7726 -13.7726 -2.3017 -2.3017 -0.7952 -0.7952 -0.7949 -0.7949 2.8585 2.8585 3.0084 3.0084 3.0102 3.0102 8.9942 8.9942 11.2114 11.2114 11.2162 11.2162 11.2802 11.2802 k = 0.0189-0.0109 0.0154 ( 4473 PWs) bands (ev): -15.8920 -15.8920 -13.7730 -13.7730 -2.3029 -2.3029 -0.7970 -0.7970 -0.7958 -0.7958 2.8567 2.8567 3.0038 3.0038 3.0106 3.0106 9.0051 9.0051 11.2030 11.2030 11.2240 11.2240 11.2832 11.2832 k = 0.0283-0.0163 0.0231 ( 4461 PWs) bands (ev): -15.8908 -15.8908 -13.7736 -13.7736 -2.3048 -2.3048 -0.8000 -0.8000 -0.7973 -0.7973 2.8536 2.8536 2.9964 2.9964 3.0114 3.0114 9.0232 9.0232 11.1857 11.1857 11.2368 11.2368 11.2917 11.2917 k = 0.0377-0.0218 0.0308 ( 4441 PWs) bands (ev): -15.8892 -15.8892 -13.7744 -13.7744 -2.3076 -2.3076 -0.8042 -0.8042 -0.7996 -0.7996 2.8486 2.8486 2.9870 2.9870 3.0124 3.0124 9.0482 9.0482 11.1588 11.1588 11.2548 11.2548 11.3070 11.3070 k = 0.0472-0.0272 0.0385 ( 4437 PWs) bands (ev): -15.8872 -15.8872 -13.7755 -13.7755 -2.3111 -2.3111 -0.8096 -0.8096 -0.8026 -0.8026 2.8412 2.8412 2.9765 2.9765 3.0138 3.0138 9.0799 9.0799 11.1233 11.1233 11.2779 11.2779 11.3288 11.3288 k = 0.0566-0.0327 0.0462 ( 4445 PWs) bands (ev): -15.8847 -15.8847 -13.7767 -13.7767 -2.3155 -2.3155 -0.8161 -0.8161 -0.8064 -0.8064 2.8308 2.8308 2.9660 2.9660 3.0155 3.0155 9.1179 9.1179 11.0803 11.0803 11.3060 11.3060 11.3566 11.3566 k = 0.0660-0.0381 0.0539 ( 4437 PWs) bands (ev): -15.8819 -15.8819 -13.7782 -13.7782 -2.3207 -2.3207 -0.8237 -0.8237 -0.8112 -0.8112 2.8168 2.8168 2.9565 2.9565 3.0175 3.0175 9.1619 9.1619 11.0309 11.0309 11.3391 11.3391 11.3899 11.3899 k = 0.0755-0.0436 0.0616 ( 4437 PWs) bands (ev): -15.8786 -15.8786 -13.7798 -13.7798 -2.3268 -2.3268 -0.8324 -0.8324 -0.8171 -0.8171 2.7990 2.7990 2.9487 2.9487 3.0197 3.0197 9.2115 9.2115 10.9763 10.9763 11.3771 11.3771 11.4286 11.4286 k = 0.0849-0.0490 0.0693 ( 4436 PWs) bands (ev): -15.8749 -15.8749 -13.7816 -13.7816 -2.3337 -2.3337 -0.8421 -0.8421 -0.8242 -0.8242 2.7779 2.7779 2.9429 2.9429 3.0223 3.0223 9.2662 9.2662 10.9172 10.9172 11.4200 11.4200 11.4724 11.4724 k = 0.0943-0.0545 0.0770 ( 4448 PWs) bands (ev): -15.8709 -15.8709 -13.7835 -13.7835 -2.3415 -2.3415 -0.8528 -0.8528 -0.8326 -0.8326 2.7541 2.7541 2.9390 2.9390 3.0252 3.0252 9.3256 9.3256 10.8544 10.8544 11.4676 11.4676 11.5212 11.5212 k = 0.1038-0.0599 0.0847 ( 4448 PWs) bands (ev): -15.8665 -15.8665 -13.7855 -13.7855 -2.3502 -2.3502 -0.8645 -0.8645 -0.8425 -0.8425 2.7286 2.7286 2.9367 2.9367 3.0285 3.0285 9.3891 9.3891 10.7886 10.7886 11.5199 11.5199 11.5750 11.5750 k = 0.1132-0.0654 0.0924 ( 4444 PWs) bands (ev): -15.8618 -15.8618 -13.7877 -13.7877 -2.3599 -2.3599 -0.8771 -0.8771 -0.8541 -0.8541 2.7023 2.7023 2.9356 2.9356 3.0320 3.0320 9.4564 9.4564 10.7206 10.7206 11.5768 11.5768 11.6335 11.6335 k = 0.1226-0.0708 0.1001 ( 4448 PWs) bands (ev): -15.8568 -15.8568 -13.7899 -13.7899 -2.3705 -2.3705 -0.8906 -0.8906 -0.8674 -0.8674 2.6762 2.6762 2.9355 2.9355 3.0358 3.0358 9.5270 9.5270 10.6508 10.6508 11.6381 11.6381 11.6966 11.6966 k = 0.1321-0.0763 0.1078 ( 4448 PWs) bands (ev): -15.8515 -15.8515 -13.7921 -13.7921 -2.3820 -2.3820 -0.9048 -0.9048 -0.8827 -0.8827 2.6509 2.6509 2.9363 2.9363 3.0400 3.0400 9.6003 9.6003 10.5798 10.5798 11.7038 11.7038 11.7642 11.7642 k = 0.1415-0.0817 0.1155 ( 4452 PWs) bands (ev): -15.8459 -15.8459 -13.7943 -13.7943 -2.3946 -2.3946 -0.9198 -0.9198 -0.9000 -0.9000 2.6273 2.6273 2.9377 2.9377 3.0444 3.0444 9.6760 9.6760 10.5081 10.5081 11.7738 11.7738 11.8362 11.8362 k = 0.1509-0.0871 0.1232 ( 4452 PWs) bands (ev): -15.8402 -15.8402 -13.7965 -13.7965 -2.4080 -2.4080 -0.9354 -0.9354 -0.9195 -0.9195 2.6059 2.6059 2.9397 2.9397 3.0492 3.0492 9.7536 9.7536 10.4359 10.4359 11.8478 11.8478 11.9125 11.9125 k = 0.1604-0.0926 0.1309 ( 4452 PWs) bands (ev): -15.8342 -15.8342 -13.7987 -13.7987 -2.4225 -2.4225 -0.9516 -0.9516 -0.9412 -0.9412 2.5872 2.5872 2.9421 2.9421 3.0542 3.0542 9.8327 9.8327 10.3637 10.3637 11.9259 11.9259 11.9929 11.9929 k = 0.1698-0.0980 0.1387 ( 4444 PWs) bands (ev): -15.8281 -15.8281 -13.8008 -13.8008 -2.4379 -2.4379 -0.9684 -0.9684 -0.9651 -0.9651 2.5718 2.5718 2.9450 2.9450 3.0595 3.0595 9.9128 9.9128 10.2918 10.2918 12.0078 12.0078 12.0772 12.0772 k = 0.1792-0.1035 0.1464 ( 4432 PWs) bands (ev): -15.8219 -15.8219 -13.8028 -13.8028 -2.4544 -2.4544 -0.9913 -0.9913 -0.9857 -0.9857 2.5599 2.5599 2.9483 2.9483 3.0651 3.0651 9.9937 9.9937 10.2204 10.2204 12.0934 12.0934 12.1654 12.1654 k = 0.1887-0.1089 0.1541 ( 4432 PWs) bands (ev): -15.8155 -15.8155 -13.8047 -13.8047 -2.4717 -2.4717 -1.0197 -1.0197 -1.0033 -1.0033 2.5519 2.5519 2.9520 2.9520 3.0709 3.0709 10.0747 10.0747 10.1497 10.1497 12.1825 12.1825 12.2572 12.2572 k = 0.1981-0.1144 0.1618 ( 4424 PWs) bands (ev): -15.8091 -15.8091 -13.8065 -13.8065 -2.4901 -2.4901 -1.0502 -1.0502 -1.0213 -1.0213 2.5479 2.5479 2.9560 2.9560 3.0770 3.0770 10.0800 10.0800 10.1556 10.1556 12.2750 12.2750 12.3525 12.3525 k = 0.2075-0.1198 0.1695 ( 4424 PWs) bands (ev): -15.8026 -15.8026 -13.8080 -13.8080 -2.5093 -2.5093 -1.0827 -1.0827 -1.0396 -1.0396 2.5481 2.5481 2.9603 2.9603 3.0833 3.0833 10.0114 10.0114 10.2358 10.2358 12.3707 12.3707 12.4512 12.4512 k = 0.2170-0.1253 0.1772 ( 4432 PWs) bands (ev): -15.7961 -15.7961 -13.8094 -13.8094 -2.5295 -2.5295 -1.1170 -1.1170 -1.0581 -1.0581 2.5525 2.5525 2.9648 2.9648 3.0898 3.0898 9.9441 9.9441 10.3150 10.3150 12.4693 12.4693 12.5531 12.5531 k = 0.2264-0.1307 0.1849 ( 4432 PWs) bands (ev): -15.7897 -15.7897 -13.8106 -13.8106 -2.5506 -2.5506 -1.1529 -1.1529 -1.0767 -1.0767 2.5611 2.5611 2.9697 2.9697 3.0964 3.0964 9.8782 9.8782 10.3926 10.3926 12.5707 12.5707 12.6580 12.6580 k = 0.2358-0.1362 0.1926 ( 4432 PWs) bands (ev): -15.7832 -15.7832 -13.8116 -13.8116 -2.5726 -2.5726 -1.1902 -1.1902 -1.0953 -1.0953 2.5737 2.5737 2.9748 2.9748 3.1033 3.1033 9.8139 9.8139 10.4682 10.4682 12.6745 12.6745 12.7658 12.7658 k = 0.2453-0.1416 0.2003 ( 4432 PWs) bands (ev): -15.7769 -15.7769 -13.8123 -13.8123 -2.5954 -2.5954 -1.2286 -1.2286 -1.1140 -1.1140 2.5903 2.5903 2.9801 2.9801 3.1102 3.1102 9.7512 9.7512 10.5411 10.5411 12.7803 12.7803 12.8762 12.8762 k = 0.2547-0.1471 0.2080 ( 4432 PWs) bands (ev): -15.7706 -15.7706 -13.8128 -13.8128 -2.6189 -2.6189 -1.2678 -1.2678 -1.1326 -1.1326 2.6106 2.6106 2.9857 2.9857 3.1173 3.1173 9.6903 9.6903 10.6110 10.6110 12.8875 12.8875 12.9892 12.9892 k = 0.2642-0.1525 0.2157 ( 4432 PWs) bands (ev): -15.7645 -15.7645 -13.8131 -13.8131 -2.6432 -2.6432 -1.3075 -1.3075 -1.1511 -1.1511 2.6344 2.6344 2.9914 2.9914 3.1244 3.1244 9.6311 9.6311 10.6770 10.6770 12.9948 12.9948 13.1045 13.1045 k = 0.2736-0.1580 0.2234 ( 4440 PWs) bands (ev): -15.7585 -15.7585 -13.8131 -13.8131 -2.6682 -2.6682 -1.3475 -1.3475 -1.1694 -1.1694 2.6613 2.6613 2.9974 2.9974 3.1317 3.1317 9.5739 9.5739 10.7387 10.7387 13.0994 13.0994 13.2219 13.2219 k = 0.2830-0.1634 0.2311 ( 4424 PWs) bands (ev): -15.7526 -15.7526 -13.8129 -13.8129 -2.6937 -2.6937 -1.3875 -1.3875 -1.1874 -1.1874 2.6910 2.6910 3.0037 3.0037 3.1389 3.1389 9.5187 9.5187 10.7955 10.7955 13.1946 13.1946 13.3413 13.3413 k = 0.2925-0.1688 0.2388 ( 4424 PWs) bands (ev): -15.7470 -15.7470 -13.8124 -13.8124 -2.7197 -2.7197 -1.4271 -1.4271 -1.2051 -1.2051 2.7231 2.7231 3.0101 3.0101 3.1461 3.1461 9.4655 9.4655 10.8466 10.8466 13.2662 13.2662 13.4551 13.4551 k = 0.3019-0.1743 0.2465 ( 4428 PWs) bands (ev): -15.7415 -15.7415 -13.8117 -13.8117 -2.7461 -2.7461 -1.4661 -1.4661 -1.2225 -1.2225 2.7573 2.7573 3.0169 3.0169 3.1533 3.1533 9.4143 9.4143 10.8917 10.8917 13.3092 13.3092 13.5404 13.5404 k = 0.3113-0.1797 0.2542 ( 4432 PWs) bands (ev): -15.7362 -15.7362 -13.8108 -13.8108 -2.7728 -2.7728 -1.5043 -1.5043 -1.2394 -1.2394 2.7929 2.7929 3.0241 3.0241 3.1604 3.1604 9.3653 9.3653 10.9303 10.9303 13.3383 13.3383 13.6467 13.6467 k = 0.3208-0.1852 0.2619 ( 4424 PWs) bands (ev): -15.7312 -15.7312 -13.8097 -13.8097 -2.7996 -2.7996 -1.5415 -1.5415 -1.2558 -1.2558 2.8295 2.8295 3.0319 3.0319 3.1675 3.1675 9.3185 9.3185 10.9622 10.9622 13.3657 13.3657 13.7623 13.7623 k = 0.3302-0.1906 0.2696 ( 4424 PWs) bands (ev): -15.7265 -15.7265 -13.8084 -13.8084 -2.8265 -2.8265 -1.5774 -1.5774 -1.2717 -1.2717 2.8663 2.8663 3.0405 3.0405 3.1744 3.1744 9.2739 9.2739 10.9872 10.9872 13.3962 13.3962 13.8824 13.8824 k = 0.3396-0.1961 0.2773 ( 4424 PWs) bands (ev): -15.7219 -15.7219 -13.8069 -13.8069 -2.8533 -2.8533 -1.6119 -1.6119 -1.2871 -1.2871 2.9024 2.9024 3.0506 3.0506 3.1811 3.1811 9.2315 9.2315 11.0054 11.0054 13.4317 13.4317 14.0051 14.0051 k = 0.3491-0.2015 0.2850 ( 4396 PWs) bands (ev): -15.7177 -15.7177 -13.8054 -13.8054 -2.8798 -2.8798 -1.6448 -1.6448 -1.3018 -1.3018 2.9363 2.9363 3.0630 3.0630 3.1876 3.1876 9.1915 9.1915 11.0171 11.0171 13.4729 13.4729 14.1293 14.1293 k = 0.3585-0.2070 0.2927 ( 4404 PWs) bands (ev): -15.7136 -15.7136 -13.8037 -13.8037 -2.9058 -2.9058 -1.6760 -1.6760 -1.3158 -1.3158 2.9664 2.9664 3.0792 3.0792 3.1940 3.1940 9.1537 9.1537 11.0228 11.0228 13.5197 13.5197 14.2544 14.2544 k = 0.3679-0.2124 0.3004 ( 4404 PWs) bands (ev): -15.7099 -15.7099 -13.8019 -13.8019 -2.9313 -2.9313 -1.7054 -1.7054 -1.3291 -1.3291 2.9909 2.9909 3.1004 3.1004 3.2000 3.2000 9.1183 9.1183 11.0231 11.0231 13.5717 13.5717 14.3799 14.3799 k = 0.3774-0.2179 0.3081 ( 4412 PWs) bands (ev): -15.7064 -15.7064 -13.8000 -13.8000 -2.9559 -2.9559 -1.7329 -1.7329 -1.3417 -1.3417 3.0092 3.0092 3.1267 3.1267 3.2058 3.2058 9.0852 9.0852 11.0187 11.0187 13.6284 13.6284 14.5052 14.5053 k = 0.3868-0.2233 0.3158 ( 4412 PWs) bands (ev): -15.7032 -15.7032 -13.7982 -13.7982 -2.9796 -2.9796 -1.7585 -1.7585 -1.3535 -1.3535 3.0226 3.0226 3.1566 3.1566 3.2113 3.2113 9.0545 9.0545 11.0105 11.0105 13.6888 13.6888 14.6300 14.6300 k = 0.3962-0.2288 0.3235 ( 4412 PWs) bands (ev): -15.7003 -15.7003 -13.7963 -13.7963 -3.0021 -3.0021 -1.7821 -1.7821 -1.3644 -1.3644 3.0326 3.0326 3.1882 3.1882 3.2165 3.2165 9.0262 9.0262 10.9992 10.9992 13.7519 13.7519 14.7443 14.7444 k = 0.4057-0.2342 0.3312 ( 4420 PWs) bands (ev): -15.6976 -15.6976 -13.7945 -13.7945 -3.0234 -3.0234 -1.8036 -1.8036 -1.3745 -1.3745 3.0403 3.0403 3.2198 3.2198 3.2213 3.2213 9.0003 9.0003 10.9858 10.9858 13.8166 13.8166 14.7963 14.7963 k = 0.4151-0.2397 0.3389 ( 4416 PWs) bands (ev): -15.6952 -15.6952 -13.7928 -13.7928 -3.0431 -3.0431 -1.8231 -1.8231 -1.3838 -1.3838 3.0465 3.0465 3.2257 3.2257 3.2504 3.2504 8.9768 8.9768 10.9710 10.9710 13.8816 13.8816 14.8413 14.8413 k = 0.4245-0.2451 0.3466 ( 4416 PWs) bands (ev): -15.6930 -15.6930 -13.7911 -13.7911 -3.0613 -3.0613 -1.8405 -1.8405 -1.3921 -1.3921 3.0517 3.0517 3.2297 3.2297 3.2792 3.2792 8.9558 8.9558 10.9557 10.9557 13.9456 13.9456 14.8817 14.8817 k = 0.4340-0.2505 0.3543 ( 4412 PWs) bands (ev): -15.6912 -15.6912 -13.7896 -13.7896 -3.0776 -3.0776 -1.8559 -1.8559 -1.3995 -1.3995 3.0560 3.0560 3.2333 3.2333 3.3057 3.3057 8.9372 8.9372 10.9404 10.9404 14.0072 14.0072 14.9180 14.9180 k = 0.4434-0.2560 0.3620 ( 4404 PWs) bands (ev): -15.6895 -15.6895 -13.7882 -13.7882 -3.0921 -3.0921 -1.8692 -1.8692 -1.4060 -1.4060 3.0596 3.0596 3.2364 3.2364 3.3295 3.3295 8.9211 8.9211 10.9259 10.9259 14.0647 14.0647 14.9502 14.9502 k = 0.4528-0.2614 0.3697 ( 4424 PWs) bands (ev): -15.6882 -15.6882 -13.7870 -13.7870 -3.1045 -3.1045 -1.8805 -1.8805 -1.4115 -1.4115 3.0626 3.0626 3.2391 3.2391 3.3501 3.3501 8.9074 8.9074 10.9127 10.9127 14.1168 14.1168 14.9780 14.9780 k = 0.4623-0.2669 0.3774 ( 4424 PWs) bands (ev): -15.6870 -15.6870 -13.7860 -13.7860 -3.1149 -3.1149 -1.8897 -1.8897 -1.4160 -1.4160 3.0650 3.0650 3.2413 3.2413 3.3674 3.3674 8.8963 8.8963 10.9013 10.9013 14.1619 14.1619 15.0013 15.0013 k = 0.4717-0.2723 0.3851 ( 4416 PWs) bands (ev): -15.6862 -15.6862 -13.7852 -13.7852 -3.1230 -3.1230 -1.8968 -1.8968 -1.4195 -1.4195 3.0668 3.0668 3.2430 3.2430 3.3810 3.3810 8.8876 8.8876 10.8920 10.8920 14.1987 14.1987 15.0197 15.0197 k = 0.4811-0.2778 0.3928 ( 4412 PWs) bands (ev): -15.6856 -15.6856 -13.7846 -13.7846 -3.1288 -3.1288 -1.9019 -1.9019 -1.4220 -1.4220 3.0681 3.0681 3.2443 3.2443 3.3909 3.3909 8.8813 8.8813 10.8851 10.8851 14.2259 14.2259 15.0330 15.0330 k = 0.4906-0.2832 0.4005 ( 4412 PWs) bands (ev): -15.6852 -15.6852 -13.7842 -13.7842 -3.1323 -3.1323 -1.9050 -1.9050 -1.4235 -1.4235 3.0689 3.0689 3.2450 3.2450 3.3969 3.3969 8.8776 8.8776 10.8809 10.8809 14.2427 14.2427 15.0410 15.0410 k = 0.5000-0.2887 0.4082 ( 4432 PWs) bands (ev): -15.6851 -15.6851 -13.7841 -13.7841 -3.1335 -3.1335 -1.9060 -1.9060 -1.4240 -1.4240 3.0691 3.0691 3.2453 3.2453 3.3989 3.3989 8.8764 8.8764 10.8795 10.8795 14.2483 14.2483 15.0437 15.0437 k = 0.5000-0.2887 0.4082 ( 4432 PWs) bands (ev): -15.6851 -15.6851 -13.7841 -13.7841 -3.1335 -3.1335 -1.9060 -1.9060 -1.4240 -1.4240 3.0691 3.0691 3.2453 3.2453 3.3989 3.3989 8.8764 8.8764 10.8795 10.8795 14.2483 14.2483 15.0437 15.0437 k = 0.5000-0.2780 0.4158 ( 4406 PWs) bands (ev): -15.6850 -15.6850 -13.7842 -13.7842 -3.1331 -3.1331 -1.9057 -1.9057 -1.4240 -1.4240 3.0683 3.0683 3.2442 3.2442 3.3986 3.3986 8.8794 8.8794 10.8824 10.8824 14.2327 14.2327 15.0419 15.0419 k = 0.5000-0.2673 0.4234 ( 4406 PWs) bands (ev): -15.6848 -15.6848 -13.7846 -13.7846 -3.1320 -3.1320 -1.9049 -1.9049 -1.4238 -1.4238 3.0657 3.0657 3.2412 3.2412 3.3978 3.3978 8.8883 8.8883 10.8912 10.8912 14.1875 14.1875 15.0362 15.0362 k = 0.5000-0.2566 0.4309 ( 4406 PWs) bands (ev): -15.6845 -15.6845 -13.7852 -13.7852 -3.1302 -3.1302 -1.9036 -1.9036 -1.4234 -1.4234 3.0612 3.0612 3.2363 3.2363 3.3965 3.3965 8.9033 8.9033 10.9057 10.9057 14.1168 14.1168 15.0266 15.0266 k = 0.5000-0.2459 0.4385 ( 4406 PWs) bands (ev): -15.6841 -15.6841 -13.7860 -13.7860 -3.1277 -3.1277 -1.9019 -1.9019 -1.4227 -1.4227 3.0544 3.0544 3.2301 3.2301 3.3948 3.3948 8.9241 8.9241 10.9258 10.9258 14.0259 14.0259 15.0127 15.0127 k = 0.5000-0.2352 0.4460 ( 4406 PWs) bands (ev): -15.6835 -15.6835 -13.7871 -13.7871 -3.1244 -3.1244 -1.8999 -1.8999 -1.4218 -1.4218 3.0450 3.0450 3.2232 3.2232 3.3926 3.3926 8.9508 8.9508 10.9512 10.9512 13.9196 13.9196 14.9944 14.9944 k = 0.5000-0.2245 0.4536 ( 4406 PWs) bands (ev): -15.6829 -15.6829 -13.7883 -13.7883 -3.1206 -3.1206 -1.8977 -1.8977 -1.4204 -1.4204 3.0326 3.0326 3.2160 3.2160 3.3901 3.3901 8.9834 8.9834 10.9819 10.9819 13.8015 13.8015 14.9717 14.9717 k = 0.5000-0.2138 0.4612 ( 4404 PWs) bands (ev): -15.6822 -15.6822 -13.7897 -13.7897 -3.1161 -3.1161 -1.8954 -1.8954 -1.4185 -1.4185 3.0167 3.0167 3.2093 3.2093 3.3872 3.3872 9.0217 9.0217 11.0173 11.0173 13.6747 13.6747 14.9446 14.9446 k = 0.5000-0.2031 0.4687 ( 4398 PWs) bands (ev): -15.6813 -15.6813 -13.7913 -13.7913 -3.1110 -3.1110 -1.8932 -1.8932 -1.4160 -1.4160 2.9973 2.9973 3.2035 3.2035 3.3841 3.3841 9.0657 9.0657 11.0573 11.0573 13.5415 13.5415 14.9131 14.9131 k = 0.5000-0.1925 0.4763 ( 4400 PWs) bands (ev): -15.6804 -15.6804 -13.7931 -13.7931 -3.1055 -3.1055 -1.8912 -1.8912 -1.4128 -1.4128 2.9745 2.9745 3.1988 3.1988 3.3808 3.3808 9.1153 9.1153 11.1014 11.1014 13.4033 13.4033 14.8775 14.8775 k = 0.5000-0.1818 0.4838 ( 4396 PWs) bands (ev): -15.6794 -15.6794 -13.7949 -13.7949 -3.0995 -3.0995 -1.8896 -1.8896 -1.4088 -1.4088 2.9485 2.9485 3.1954 3.1954 3.3772 3.3772 9.1704 9.1704 11.1491 11.1491 13.2615 13.2615 14.8378 14.8378 k = 0.5000-0.1711 0.4914 ( 4400 PWs) bands (ev): -15.6784 -15.6784 -13.7969 -13.7969 -3.0931 -3.0931 -1.8884 -1.8884 -1.4039 -1.4039 2.9199 2.9199 3.1931 3.1931 3.3734 3.3734 9.2309 9.2309 11.2000 11.2000 13.1171 13.1171 14.7943 14.7943 k = 0.5000-0.1604 0.4990 ( 4404 PWs) bands (ev): -15.6774 -15.6774 -13.7989 -13.7989 -3.0865 -3.0865 -1.8877 -1.8877 -1.3981 -1.3981 2.8892 2.8892 3.1918 3.1918 3.3694 3.3694 9.2966 9.2966 11.2536 11.2536 12.9708 12.9708 14.7475 14.7475 k = 0.5000-0.1497 0.5065 ( 4400 PWs) bands (ev): -15.6763 -15.6763 -13.8010 -13.8010 -3.0796 -3.0796 -1.8877 -1.8877 -1.3915 -1.3915 2.8571 2.8571 3.1914 3.1914 3.3653 3.3653 9.3675 9.3675 11.3093 11.3093 12.8232 12.8232 14.6978 14.6978 k = 0.5000-0.1390 0.5141 ( 4400 PWs) bands (ev): -15.6752 -15.6752 -13.8031 -13.8031 -3.0726 -3.0726 -1.8883 -1.8883 -1.3841 -1.3841 2.8241 2.8241 3.1917 3.1917 3.3610 3.3610 9.4435 9.4435 11.3665 11.3665 12.6748 12.6748 14.6458 14.6458 k = 0.5000-0.1283 0.5217 ( 4400 PWs) bands (ev): -15.6741 -15.6741 -13.8051 -13.8051 -3.0656 -3.0656 -1.8895 -1.8895 -1.3760 -1.3760 2.7908 2.7908 3.1926 3.1926 3.3567 3.3567 9.5243 9.5243 11.4246 11.4246 12.5262 12.5262 14.5922 14.5922 k = 0.5000-0.1176 0.5292 ( 4408 PWs) bands (ev): -15.6730 -15.6730 -13.8072 -13.8072 -3.0586 -3.0586 -1.8913 -1.8913 -1.3673 -1.3673 2.7577 2.7577 3.1940 3.1940 3.3524 3.3524 9.6099 9.6099 11.4829 11.4829 12.3776 12.3776 14.5376 14.5376 k = 0.5000-0.1069 0.5368 ( 4404 PWs) bands (ev): -15.6720 -15.6720 -13.8092 -13.8092 -3.0518 -3.0518 -1.8935 -1.8935 -1.3583 -1.3583 2.7255 2.7255 3.1957 3.1957 3.3480 3.3480 9.7001 9.7001 11.5406 11.5406 12.2296 12.2296 14.4828 14.4828 k = 0.5000-0.0962 0.5443 ( 4416 PWs) bands (ev): -15.6710 -15.6710 -13.8110 -13.8110 -3.0452 -3.0452 -1.8962 -1.8962 -1.3492 -1.3492 2.6946 2.6946 3.1978 3.1978 3.3437 3.3437 9.7948 9.7948 11.5969 11.5969 12.0823 12.0823 14.4288 14.4288 k = 0.5000-0.0855 0.5519 ( 4408 PWs) bands (ev): -15.6701 -15.6701 -13.8128 -13.8128 -3.0390 -3.0390 -1.8990 -1.8990 -1.3401 -1.3401 2.6656 2.6656 3.2000 3.2000 3.3395 3.3395 9.8938 9.8938 11.6506 11.6506 11.9365 11.9365 14.3765 14.3765 k = 0.5000-0.0748 0.5595 ( 4402 PWs) bands (ev): -15.6692 -15.6692 -13.8144 -13.8144 -3.0333 -3.0333 -1.9019 -1.9019 -1.3314 -1.3314 2.6387 2.6387 3.2023 3.2023 3.3355 3.3355 9.9969 9.9969 11.6982 11.6982 11.7949 11.7949 14.3268 14.3268 k = 0.5000-0.0642 0.5670 ( 4406 PWs) bands (ev): -15.6685 -15.6685 -13.8158 -13.8158 -3.0281 -3.0281 -1.9048 -1.9048 -1.3232 -1.3232 2.6146 2.6146 3.2046 3.2046 3.3318 3.3318 10.1041 10.1041 11.6410 11.6410 11.7556 11.7556 14.2807 14.2807 k = 0.5000-0.0535 0.5746 ( 4408 PWs) bands (ev): -15.6678 -15.6678 -13.8171 -13.8171 -3.0235 -3.0235 -1.9075 -1.9075 -1.3158 -1.3158 2.5935 2.5935 3.2068 3.2068 3.3284 3.3284 10.2150 10.2150 11.5017 11.5017 11.7951 11.7951 14.2393 14.2393 k = 0.5000-0.0428 0.5821 ( 4406 PWs) bands (ev): -15.6672 -15.6672 -13.8181 -13.8181 -3.0196 -3.0196 -1.9100 -1.9100 -1.3095 -1.3095 2.5758 2.5758 3.2087 3.2087 3.3254 3.3254 10.3296 10.3296 11.3622 11.3622 11.8308 11.8308 14.2037 14.2037 k = 0.5000-0.0321 0.5897 ( 4404 PWs) bands (ev): -15.6668 -15.6668 -13.8190 -13.8190 -3.0166 -3.0166 -1.9120 -1.9120 -1.3044 -1.3044 2.5617 2.5617 3.2104 3.2104 3.3230 3.3230 10.4476 10.4476 11.2246 11.2246 11.8600 11.8600 14.1748 14.1748 k = 0.5000-0.0214 0.5973 ( 4400 PWs) bands (ev): -15.6665 -15.6665 -13.8196 -13.8196 -3.0143 -3.0143 -1.9134 -1.9134 -1.3006 -1.3006 2.5515 2.5515 3.2117 3.2117 3.3212 3.3212 10.5686 10.5686 11.0895 11.0895 11.8816 11.8816 14.1534 14.1534 k = 0.5000-0.0107 0.6048 ( 4400 PWs) bands (ev): -15.6663 -15.6663 -13.8199 -13.8199 -3.0130 -3.0130 -1.9144 -1.9144 -1.2983 -1.2983 2.5453 2.5453 3.2125 3.2125 3.3200 3.3200 10.6915 10.6915 10.9582 10.9582 11.8949 11.8949 14.1403 14.1403 k = 0.5000-0.0000 0.6124 ( 4388 PWs) bands (ev): -15.6662 -15.6662 -13.8201 -13.8201 -3.0125 -3.0125 -1.9147 -1.9147 -1.2975 -1.2975 2.5432 2.5432 3.2128 3.2128 3.3197 3.3197 10.7908 10.7908 10.8560 10.8560 11.8993 11.8993 14.1359 14.1359 k = 0.5000-0.0000 0.6124 ( 4388 PWs) bands (ev): -15.6662 -15.6662 -13.8201 -13.8201 -3.0125 -3.0125 -1.9147 -1.9147 -1.2975 -1.2975 2.5432 2.5432 3.2128 3.2128 3.3197 3.3197 10.7908 10.7908 10.8560 10.8560 11.8993 11.8993 14.1359 14.1359 k = 0.4934 0.0114 0.6124 ( 4404 PWs) bands (ev): -15.6663 -15.6663 -13.8201 -13.8201 -3.0124 -3.0124 -1.9141 -1.9141 -1.2977 -1.2977 2.5442 2.5442 3.2121 3.2121 3.3193 3.3193 10.7267 10.7267 10.9218 10.9218 11.8985 11.8985 14.1388 14.1388 k = 0.4868 0.0228 0.6124 ( 4404 PWs) bands (ev): -15.6664 -15.6664 -13.8201 -13.8201 -3.0123 -3.0123 -1.9123 -1.9123 -1.2984 -1.2984 2.5472 2.5472 3.2097 3.2097 3.3183 3.3183 10.6402 10.6402 11.0135 11.0135 11.8963 11.8963 14.1472 14.1472 k = 0.4803 0.0342 0.6124 ( 4404 PWs) bands (ev): -15.6666 -15.6666 -13.8200 -13.8200 -3.0121 -3.0121 -1.9094 -1.9094 -1.2995 -1.2995 2.5523 2.5523 3.2056 3.2056 3.3170 3.3170 10.5544 10.5544 11.1085 11.1085 11.8930 11.8930 14.1609 14.1609 k = 0.4737 0.0456 0.6124 ( 4410 PWs) bands (ev): -15.6668 -15.6668 -13.8200 -13.8200 -3.0119 -3.0119 -1.9055 -1.9055 -1.3012 -1.3012 2.5594 2.5594 3.1993 3.1993 3.3157 3.3157 10.4711 10.4711 11.2049 11.2049 11.8887 11.8887 14.1793 14.1793 k = 0.4671 0.0570 0.6124 ( 4416 PWs) bands (ev): -15.6671 -15.6671 -13.8200 -13.8200 -3.0117 -3.0117 -1.9007 -1.9007 -1.3034 -1.3034 2.5685 2.5685 3.1908 3.1908 3.3145 3.3145 10.3909 10.3909 11.3023 11.3023 11.8838 11.8838 14.2019 14.2019 k = 0.4605 0.0684 0.6124 ( 4416 PWs) bands (ev): -15.6674 -15.6674 -13.8200 -13.8200 -3.0115 -3.0115 -1.8949 -1.8949 -1.3061 -1.3061 2.5795 2.5795 3.1799 3.1799 3.3136 3.3136 10.3144 10.3144 11.3999 11.3999 11.8785 11.8785 14.2283 14.2283 k = 0.4539 0.0798 0.6124 ( 4416 PWs) bands (ev): -15.6678 -15.6678 -13.8200 -13.8200 -3.0114 -3.0114 -1.8885 -1.8885 -1.3092 -1.3092 2.5925 2.5925 3.1668 3.1668 3.3130 3.3130 10.2420 10.2420 11.4973 11.4973 11.8731 11.8731 14.2579 14.2579 k = 0.4474 0.0912 0.6124 ( 4411 PWs) bands (ev): -15.6682 -15.6682 -13.8200 -13.8200 -3.0114 -3.0114 -1.8816 -1.8816 -1.3127 -1.3127 2.6074 2.6074 3.1515 3.1515 3.3127 3.3127 10.1741 10.1741 11.5937 11.5937 11.8680 11.8680 14.2902 14.2902 k = 0.4408 0.1026 0.6124 ( 4413 PWs) bands (ev): -15.6685 -15.6685 -13.8200 -13.8200 -3.0114 -3.0114 -1.8742 -1.8742 -1.3165 -1.3165 2.6239 2.6239 3.1341 3.1341 3.3127 3.3127 10.1110 10.1110 11.6877 11.6877 11.8638 11.8638 14.3244 14.3244 k = 0.4342 0.1140 0.6124 ( 4410 PWs) bands (ev): -15.6689 -15.6689 -13.8200 -13.8200 -3.0114 -3.0114 -1.8666 -1.8666 -1.3206 -1.3206 2.6421 2.6421 3.1150 3.1150 3.3130 3.3130 10.0531 10.0531 11.7756 11.7756 11.8636 11.8636 14.3599 14.3599 k = 0.4276 0.1253 0.6124 ( 4410 PWs) bands (ev): -15.6692 -15.6692 -13.8200 -13.8200 -3.0115 -3.0115 -1.8590 -1.8590 -1.3248 -1.3248 2.6618 2.6618 3.0942 3.0942 3.3134 3.3134 10.0007 10.0007 11.8308 11.8308 11.8932 11.8932 14.3959 14.3959 k = 0.4211 0.1367 0.6124 ( 4406 PWs) bands (ev): -15.6696 -15.6696 -13.8200 -13.8200 -3.0116 -3.0116 -1.8516 -1.8516 -1.3291 -1.3291 2.6827 2.6827 3.0722 3.0722 3.3138 3.3138 9.9538 9.9538 11.8370 11.8370 11.9678 11.9678 14.4315 14.4315 k = 0.4145 0.1481 0.6124 ( 4404 PWs) bands (ev): -15.6699 -15.6699 -13.8200 -13.8200 -3.0117 -3.0117 -1.8446 -1.8446 -1.3331 -1.3331 2.7047 2.7047 3.0491 3.0491 3.3143 3.3143 9.9128 9.9128 11.8351 11.8351 12.0451 12.0451 14.4656 14.4656 k = 0.4079 0.1595 0.6124 ( 4404 PWs) bands (ev): -15.6701 -15.6701 -13.8200 -13.8200 -3.0118 -3.0118 -1.8382 -1.8382 -1.3369 -1.3369 2.7274 2.7274 3.0255 3.0255 3.3148 3.3148 9.8778 9.8778 11.8322 11.8322 12.1164 12.1164 14.4971 14.4971 k = 0.4013 0.1709 0.6124 ( 4409 PWs) bands (ev): -15.6704 -15.6704 -13.8200 -13.8200 -3.0120 -3.0120 -1.8326 -1.8326 -1.3403 -1.3403 2.7502 2.7502 3.0017 3.0017 3.3152 3.3152 9.8490 9.8490 11.8296 11.8296 12.1789 12.1789 14.5244 14.5244 k = 0.3947 0.1823 0.6124 ( 4411 PWs) bands (ev): -15.6705 -15.6705 -13.8200 -13.8200 -3.0121 -3.0121 -1.8281 -1.8281 -1.3431 -1.3431 2.7726 2.7726 2.9787 2.9787 3.3156 3.3156 9.8265 9.8265 11.8273 11.8273 12.2304 12.2304 14.5453 14.5453 k = 0.3882 0.1937 0.6124 ( 4413 PWs) bands (ev): -15.6707 -15.6707 -13.8200 -13.8200 -3.0122 -3.0122 -1.8247 -1.8247 -1.3452 -1.3452 2.7929 2.7929 2.9579 2.9579 3.3159 3.3159 9.8103 9.8103 11.8257 11.8257 12.2689 12.2689 14.5567 14.5567 k = 0.3816 0.2051 0.6124 ( 4407 PWs) bands (ev): -15.6707 -15.6707 -13.8200 -13.8200 -3.0122 -3.0122 -1.8226 -1.8226 -1.3465 -1.3465 2.8084 2.8084 2.9421 2.9421 3.3160 3.3160 9.8006 9.8006 11.8246 11.8246 12.2928 12.2928 14.5576 14.5576 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.3683 0.2126 0.6014 ( 4412 PWs) bands (ev): -15.6702 -15.6702 -13.8231 -13.8231 -3.0004 -3.0004 -1.8131 -1.8131 -1.3346 -1.3346 2.7923 2.7923 2.9094 2.9094 3.3082 3.3082 9.8803 9.8803 11.9082 11.9082 12.1950 12.1950 14.4794 14.4794 k = 0.3616 0.2088 0.5905 ( 4410 PWs) bands (ev): -15.6697 -15.6697 -13.8260 -13.8260 -2.9882 -2.9882 -1.8037 -1.8037 -1.3214 -1.3214 2.7701 2.7701 2.8829 2.8829 3.3000 3.3000 9.9639 9.9639 11.9854 11.9854 12.0979 12.0979 14.3894 14.3894 k = 0.3549 0.2049 0.5796 ( 4422 PWs) bands (ev): -15.6694 -15.6694 -13.8290 -13.8290 -2.9757 -2.9757 -1.7937 -1.7937 -1.3072 -1.3072 2.7481 2.7481 2.8564 2.8564 3.2916 3.2916 10.0480 10.0480 11.9726 11.9726 12.0922 12.0922 14.2956 14.2956 k = 0.3482 0.2010 0.5686 ( 4426 PWs) bands (ev): -15.6694 -15.6694 -13.8318 -13.8318 -2.9628 -2.9628 -1.7829 -1.7829 -1.2922 -1.2922 2.7263 2.7263 2.8302 2.8302 3.2831 3.2831 10.1319 10.1319 11.8805 11.8805 12.1657 12.1657 14.2005 14.2005 k = 0.3415 0.1972 0.5577 ( 4422 PWs) bands (ev): -15.6695 -15.6695 -13.8346 -13.8346 -2.9497 -2.9497 -1.7714 -1.7714 -1.2763 -1.2763 2.7049 2.7049 2.8044 2.8044 3.2743 3.2743 10.2151 10.2151 11.7864 11.7864 12.2404 12.2404 14.1048 14.1048 k = 0.3348 0.1933 0.5468 ( 4426 PWs) bands (ev): -15.6699 -15.6699 -13.8372 -13.8372 -2.9363 -2.9363 -1.7591 -1.7591 -1.2598 -1.2598 2.6841 2.6841 2.7790 2.7790 3.2653 3.2653 10.2973 10.2973 11.6945 11.6945 12.3104 12.3104 14.0090 14.0090 k = 0.3281 0.1894 0.5358 ( 4424 PWs) bands (ev): -15.6705 -15.6705 -13.8397 -13.8397 -2.9226 -2.9226 -1.7459 -1.7459 -1.2426 -1.2426 2.6639 2.6639 2.7543 2.7543 3.2563 3.2563 10.3778 10.3778 11.6056 11.6056 12.3740 12.3740 13.9133 13.9133 k = 0.3214 0.1856 0.5249 ( 4416 PWs) bands (ev): -15.6715 -15.6715 -13.8420 -13.8420 -2.9086 -2.9086 -1.7319 -1.7319 -1.2250 -1.2250 2.6444 2.6444 2.7303 2.7303 3.2470 3.2470 10.4561 10.4561 11.5199 11.5199 12.4298 12.4298 13.8181 13.8181 k = 0.3147 0.1817 0.5140 ( 4412 PWs) bands (ev): -15.6727 -15.6727 -13.8442 -13.8442 -2.8944 -2.8944 -1.7169 -1.7169 -1.2069 -1.2069 2.6258 2.6258 2.7072 2.7072 3.2377 3.2377 10.5317 10.5317 11.4376 11.4376 12.4769 12.4769 13.7234 13.7234 k = 0.3080 0.1778 0.5030 ( 4418 PWs) bands (ev): -15.6742 -15.6742 -13.8461 -13.8461 -2.8800 -2.8800 -1.7010 -1.7010 -1.1885 -1.1885 2.6081 2.6081 2.6851 2.6851 3.2283 3.2283 10.6038 10.6038 11.3588 11.3588 12.5148 12.5148 13.6294 13.6294 k = 0.3013 0.1740 0.4921 ( 4420 PWs) bands (ev): -15.6761 -15.6761 -13.8478 -13.8478 -2.8653 -2.8653 -1.6842 -1.6842 -1.1698 -1.1698 2.5914 2.5914 2.6642 2.6642 3.2188 3.2188 10.6719 10.6719 11.2836 11.2836 12.5435 12.5435 13.5364 13.5364 k = 0.2946 0.1701 0.4811 ( 4432 PWs) bands (ev): -15.6782 -15.6782 -13.8493 -13.8493 -2.8504 -2.8504 -1.6664 -1.6664 -1.1511 -1.1511 2.5759 2.5759 2.6445 2.6445 3.2092 3.2092 10.7351 10.7351 11.2122 11.2122 12.5632 12.5632 13.4443 13.4443 k = 0.2879 0.1662 0.4702 ( 4432 PWs) bands (ev): -15.6807 -15.6807 -13.8506 -13.8506 -2.8353 -2.8353 -1.6477 -1.6477 -1.1323 -1.1323 2.5616 2.5616 2.6262 2.6262 3.1997 3.1997 10.7926 10.7926 11.1447 11.1447 12.5749 12.5749 13.3534 13.3534 k = 0.2812 0.1624 0.4593 ( 4431 PWs) bands (ev): -15.6836 -15.6836 -13.8515 -13.8515 -2.8199 -2.8199 -1.6282 -1.6282 -1.1136 -1.1136 2.5486 2.5486 2.6094 2.6094 3.1901 3.1901 10.8434 10.8434 11.0815 11.0815 12.5797 12.5797 13.2637 13.2637 k = 0.2746 0.1585 0.4483 ( 4423 PWs) bands (ev): -15.6868 -15.6868 -13.8523 -13.8523 -2.8042 -2.8042 -1.6077 -1.6077 -1.0951 -1.0951 2.5368 2.5368 2.5941 2.5941 3.1805 3.1805 10.8855 10.8855 11.0238 11.0238 12.5788 12.5788 13.1754 13.1754 k = 0.2679 0.1546 0.4374 ( 4419 PWs) bands (ev): -15.6904 -15.6904 -13.8527 -13.8527 -2.7884 -2.7884 -1.5864 -1.5864 -1.0768 -1.0768 2.5265 2.5265 2.5805 2.5805 3.1710 3.1710 10.9111 10.9111 10.9787 10.9787 12.5737 12.5737 13.0886 13.0886 k = 0.2612 0.1508 0.4265 ( 4415 PWs) bands (ev): -15.6943 -15.6943 -13.8529 -13.8529 -2.7723 -2.7723 -1.5643 -1.5643 -1.0588 -1.0588 2.5176 2.5176 2.5687 2.5687 3.1615 3.1615 10.8930 10.8930 10.9729 10.9729 12.5657 12.5657 13.0034 13.0034 k = 0.2545 0.1469 0.4155 ( 4407 PWs) bands (ev): -15.6985 -15.6985 -13.8527 -13.8527 -2.7559 -2.7559 -1.5415 -1.5415 -1.0413 -1.0413 2.5102 2.5102 2.5587 2.5587 3.1521 3.1521 10.8506 10.8506 10.9864 10.9864 12.5560 12.5560 12.9200 12.9200 k = 0.2478 0.1430 0.4046 ( 4403 PWs) bands (ev): -15.7030 -15.7030 -13.8523 -13.8523 -2.7394 -2.7394 -1.5180 -1.5180 -1.0243 -1.0243 2.5043 2.5043 2.5505 2.5505 3.1428 3.1428 10.8075 10.8075 10.9951 10.9951 12.5453 12.5453 12.8386 12.8386 k = 0.2411 0.1392 0.3937 ( 4421 PWs) bands (ev): -15.7079 -15.7079 -13.8517 -13.8517 -2.7227 -2.7227 -1.4938 -1.4938 -1.0078 -1.0078 2.4999 2.4999 2.5443 2.5443 3.1336 3.1336 10.7672 10.7672 10.9954 10.9954 12.5340 12.5340 12.7598 12.7598 k = 0.2344 0.1353 0.3827 ( 4421 PWs) bands (ev): -15.7131 -15.7131 -13.8507 -13.8507 -2.7058 -2.7058 -1.4691 -1.4691 -0.9919 -0.9919 2.4971 2.4971 2.5400 2.5400 3.1246 3.1246 10.7304 10.7304 10.9865 10.9865 12.5213 12.5213 12.6845 12.6846 k = 0.2277 0.1315 0.3718 ( 4427 PWs) bands (ev): -15.7186 -15.7186 -13.8495 -13.8495 -2.6887 -2.6887 -1.4439 -1.4439 -0.9767 -0.9767 2.4959 2.4959 2.5377 2.5377 3.1158 3.1158 10.6974 10.6974 10.9686 10.9686 12.5042 12.5042 12.6160 12.6160 k = 0.2210 0.1276 0.3609 ( 4427 PWs) bands (ev): -15.7243 -15.7243 -13.8481 -13.8481 -2.6715 -2.6715 -1.4182 -1.4182 -0.9622 -0.9622 2.4962 2.4962 2.5374 2.5374 3.1071 3.1071 10.6683 10.6683 10.9420 10.9420 12.4736 12.4736 12.5632 12.5632 k = 0.2143 0.1237 0.3499 ( 4423 PWs) bands (ev): -15.7303 -15.7303 -13.8464 -13.8464 -2.6543 -2.6543 -1.3922 -1.3922 -0.9484 -0.9484 2.4981 2.4981 2.5391 2.5391 3.0986 3.0986 10.6431 10.6431 10.9072 10.9072 12.4215 12.4215 12.5334 12.5334 k = 0.2076 0.1199 0.3390 ( 4419 PWs) bands (ev): -15.7366 -15.7366 -13.8444 -13.8444 -2.6369 -2.6369 -1.3659 -1.3659 -0.9353 -0.9353 2.5015 2.5015 2.5428 2.5428 3.0904 3.0904 10.6218 10.6218 10.8649 10.8649 12.3581 12.3581 12.5158 12.5158 k = 0.2009 0.1160 0.3281 ( 4425 PWs) bands (ev): -15.7430 -15.7430 -13.8423 -13.8423 -2.6196 -2.6196 -1.3393 -1.3393 -0.9230 -0.9230 2.5064 2.5064 2.5484 2.5484 3.0824 3.0824 10.6044 10.6044 10.8161 10.8161 12.2920 12.2920 12.5010 12.5010 k = 0.1942 0.1121 0.3171 ( 4421 PWs) bands (ev): -15.7496 -15.7496 -13.8399 -13.8399 -2.6022 -2.6022 -1.3127 -1.3127 -0.9115 -0.9115 2.5128 2.5128 2.5559 2.5559 3.0746 3.0746 10.5907 10.5907 10.7615 10.7615 12.2262 12.2262 12.4852 12.4852 k = 0.1875 0.1083 0.3062 ( 4417 PWs) bands (ev): -15.7564 -15.7564 -13.8374 -13.8374 -2.5849 -2.5849 -1.2859 -1.2859 -0.9007 -0.9007 2.5206 2.5206 2.5653 2.5653 3.0672 3.0672 10.5803 10.5803 10.7023 10.7023 12.1616 12.1616 12.4666 12.4666 k = 0.1808 0.1044 0.2953 ( 4417 PWs) bands (ev): -15.7633 -15.7633 -13.8347 -13.8347 -2.5678 -2.5678 -1.2591 -1.2591 -0.8906 -0.8906 2.5298 2.5298 2.5763 2.5763 3.0600 3.0600 10.5714 10.5714 10.6411 10.6411 12.0985 12.0985 12.4439 12.4439 k = 0.1741 0.1005 0.2843 ( 4429 PWs) bands (ev): -15.7703 -15.7703 -13.8319 -13.8319 -2.5508 -2.5508 -1.2324 -1.2324 -0.8813 -0.8813 2.5404 2.5404 2.5890 2.5890 3.0531 3.0531 10.5480 10.5480 10.5944 10.5944 12.0374 12.0374 12.4164 12.4164 k = 0.1674 0.0967 0.2734 ( 4419 PWs) bands (ev): -15.7774 -15.7774 -13.8289 -13.8289 -2.5340 -2.5340 -1.2058 -1.2058 -0.8727 -0.8727 2.5522 2.5522 2.6033 2.6033 3.0466 3.0466 10.4869 10.4869 10.5859 10.5859 11.9782 11.9782 12.3832 12.3832 k = 0.1607 0.0928 0.2624 ( 4423 PWs) bands (ev): -15.7844 -15.7844 -13.8259 -13.8259 -2.5175 -2.5175 -1.1794 -1.1794 -0.8647 -0.8647 2.5652 2.5652 2.6190 2.6190 3.0404 3.0404 10.4142 10.4142 10.5900 10.5900 11.9210 11.9210 12.3441 12.3441 k = 0.1540 0.0889 0.2515 ( 4423 PWs) bands (ev): -15.7915 -15.7915 -13.8227 -13.8227 -2.5013 -2.5013 -1.1534 -1.1534 -0.8574 -0.8574 2.5793 2.5793 2.6359 2.6359 3.0345 3.0345 10.3379 10.3379 10.5991 10.5991 11.8659 11.8659 12.2990 12.2990 k = 0.1473 0.0851 0.2406 ( 4427 PWs) bands (ev): -15.7986 -15.7986 -13.8196 -13.8196 -2.4855 -2.4855 -1.1276 -1.1276 -0.8507 -0.8507 2.5944 2.5944 2.6540 2.6540 3.0290 3.0290 10.2592 10.2592 10.6124 10.6124 11.8130 11.8130 12.2481 12.2481 k = 0.1406 0.0812 0.2296 ( 4425 PWs) bands (ev): -15.8056 -15.8056 -13.8163 -13.8163 -2.4701 -2.4701 -1.1023 -1.1023 -0.8445 -0.8445 2.6104 2.6104 2.6731 2.6731 3.0239 3.0239 10.1790 10.1790 10.6293 10.6293 11.7623 11.7623 12.1918 12.1918 k = 0.1339 0.0773 0.2187 ( 4423 PWs) bands (ev): -15.8125 -15.8125 -13.8131 -13.8131 -2.4552 -2.4552 -1.0775 -1.0775 -0.8389 -0.8389 2.6271 2.6271 2.6931 2.6931 3.0192 3.0192 10.0977 10.0977 10.6497 10.6497 11.7137 11.7137 12.1311 12.1311 k = 0.1272 0.0735 0.2078 ( 4435 PWs) bands (ev): -15.8193 -15.8193 -13.8098 -13.8098 -2.4408 -2.4408 -1.0533 -1.0533 -0.8337 -0.8337 2.6444 2.6444 2.7138 2.7138 3.0149 3.0149 10.0158 10.0158 10.6733 10.6733 11.6674 11.6674 12.0668 12.0668 k = 0.1205 0.0696 0.1968 ( 4435 PWs) bands (ev): -15.8260 -15.8260 -13.8066 -13.8066 -2.4270 -2.4270 -1.0297 -1.0297 -0.8291 -0.8291 2.6621 2.6621 2.7350 2.7350 3.0110 3.0110 9.9339 9.9339 10.6999 10.6999 11.6234 11.6234 12.0001 12.0001 k = 0.1138 0.0657 0.1859 ( 4441 PWs) bands (ev): -15.8325 -15.8325 -13.8035 -13.8035 -2.4138 -2.4138 -1.0069 -1.0069 -0.8248 -0.8248 2.6800 2.6800 2.7566 2.7566 3.0075 3.0075 9.8522 9.8522 10.7293 10.7293 11.5816 11.5816 11.9321 11.9321 k = 0.1071 0.0619 0.1750 ( 4441 PWs) bands (ev): -15.8387 -15.8387 -13.8004 -13.8004 -2.4012 -2.4012 -0.9848 -0.9848 -0.8209 -0.8209 2.6980 2.6980 2.7784 2.7784 3.0045 3.0045 9.7714 9.7714 10.7613 10.7613 11.5421 11.5421 11.8640 11.8640 k = 0.1004 0.0580 0.1640 ( 4439 PWs) bands (ev): -15.8447 -15.8447 -13.7974 -13.7974 -2.3893 -2.3893 -0.9636 -0.9636 -0.8174 -0.8174 2.7158 2.7158 2.8003 2.8003 3.0020 3.0020 9.6919 9.6919 10.7955 10.7955 11.5048 11.5048 11.7967 11.7967 k = 0.0938 0.0541 0.1531 ( 4439 PWs) bands (ev): -15.8505 -15.8505 -13.7945 -13.7945 -2.3781 -2.3781 -0.9434 -0.9434 -0.8142 -0.8142 2.7333 2.7333 2.8220 2.8220 3.0000 3.0000 9.6141 9.6141 10.8315 10.8315 11.4699 11.4699 11.7311 11.7311 k = 0.0871 0.0503 0.1422 ( 4439 PWs) bands (ev): -15.8560 -15.8560 -13.7917 -13.7917 -2.3676 -2.3676 -0.9242 -0.9242 -0.8113 -0.8113 2.7502 2.7502 2.8434 2.8434 2.9985 2.9985 9.5388 9.5388 10.8690 10.8690 11.4373 11.4373 11.6681 11.6681 k = 0.0804 0.0464 0.1312 ( 4437 PWs) bands (ev): -15.8612 -15.8612 -13.7890 -13.7890 -2.3578 -2.3578 -0.9060 -0.9060 -0.8087 -0.8087 2.7663 2.7663 2.8644 2.8644 2.9976 2.9976 9.4662 9.4662 10.9076 10.9076 11.4070 11.4070 11.6083 11.6083 k = 0.0737 0.0425 0.1203 ( 4437 PWs) bands (ev): -15.8660 -15.8660 -13.7865 -13.7865 -2.3488 -2.3488 -0.8890 -0.8890 -0.8063 -0.8063 2.7814 2.7814 2.8846 2.8846 2.9972 2.9972 9.3971 9.3971 10.9467 10.9467 11.3790 11.3790 11.5522 11.5522 k = 0.0670 0.0387 0.1094 ( 4433 PWs) bands (ev): -15.8705 -15.8705 -13.7842 -13.7842 -2.3406 -2.3406 -0.8732 -0.8732 -0.8042 -0.8042 2.7954 2.7954 2.9040 2.9040 2.9973 2.9973 9.3318 9.3318 10.9857 10.9857 11.3532 11.3532 11.5004 11.5004 k = 0.0603 0.0348 0.0984 ( 4431 PWs) bands (ev): -15.8746 -15.8746 -13.7821 -13.7821 -2.3331 -2.3331 -0.8588 -0.8588 -0.8023 -0.8023 2.8081 2.8081 2.9224 2.9224 2.9980 2.9980 9.2709 9.2709 11.0241 11.0241 11.3296 11.3296 11.4532 11.4532 k = 0.0536 0.0309 0.0875 ( 4435 PWs) bands (ev): -15.8784 -15.8784 -13.7801 -13.7801 -2.3264 -2.3264 -0.8456 -0.8456 -0.8007 -0.8007 2.8194 2.8194 2.9394 2.9394 2.9991 2.9991 9.2150 9.2150 11.0611 11.0611 11.3083 11.3083 11.4109 11.4109 k = 0.0469 0.0271 0.0765 ( 4437 PWs) bands (ev): -15.8817 -15.8817 -13.7784 -13.7784 -2.3205 -2.3205 -0.8339 -0.8339 -0.7992 -0.7992 2.8292 2.8292 2.9550 2.9550 3.0006 3.0006 9.1644 9.1644 11.0960 11.0960 11.2889 11.2889 11.3741 11.3741 k = 0.0402 0.0232 0.0656 ( 4441 PWs) bands (ev): -15.8846 -15.8846 -13.7768 -13.7768 -2.3154 -2.3154 -0.8236 -0.8236 -0.7980 -0.7980 2.8375 2.8375 2.9690 2.9690 3.0024 3.0024 9.1195 9.1195 11.1278 11.1278 11.2715 11.2715 11.3430 11.3430 k = 0.0335 0.0193 0.0547 ( 4443 PWs) bands (ev): -15.8871 -15.8871 -13.7755 -13.7755 -2.3111 -2.3111 -0.8148 -0.8148 -0.7969 -0.7969 2.8444 2.8444 2.9812 2.9812 3.0042 3.0042 9.0809 9.0809 11.1557 11.1557 11.2558 11.2558 11.3182 11.3182 k = 0.0268 0.0155 0.0437 ( 4447 PWs) bands (ev): -15.8892 -15.8892 -13.7744 -13.7744 -2.3076 -2.3076 -0.8076 -0.8076 -0.7961 -0.7961 2.8498 2.8498 2.9914 2.9914 3.0061 3.0061 9.0488 9.0488 11.1787 11.1787 11.2420 11.2420 11.2999 11.2999 k = 0.0201 0.0116 0.0328 ( 4461 PWs) bands (ev): -15.8908 -15.8908 -13.7736 -13.7736 -2.3048 -2.3048 -0.8019 -0.8019 -0.7954 -0.7954 2.8539 2.8539 2.9994 2.9994 3.0077 3.0077 9.0235 9.0235 11.1958 11.1958 11.2303 11.2303 11.2881 11.2881 k = 0.0134 0.0077 0.0219 ( 4477 PWs) bands (ev): -15.8919 -15.8919 -13.7730 -13.7730 -2.3029 -2.3029 -0.7978 -0.7978 -0.7950 -0.7950 2.8568 2.8568 3.0053 3.0053 3.0089 3.0089 9.0053 9.0053 11.2067 11.2067 11.2213 11.2213 11.2822 11.2822 k = 0.0067 0.0039 0.0109 ( 4477 PWs) bands (ev): -15.8926 -15.8926 -13.7726 -13.7726 -2.3017 -2.3017 -0.7954 -0.7954 -0.7947 -0.7947 2.8585 2.8585 3.0088 3.0088 3.0098 3.0098 8.9942 8.9942 11.2121 11.2121 11.2156 11.2156 11.2801 11.2801 k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -15.8929 -15.8929 -13.7725 -13.7725 -2.3013 -2.3013 -0.7946 -0.7946 -0.7946 -0.7946 2.8591 2.8591 3.0100 3.0100 3.0100 3.0100 8.9906 8.9906 11.2137 11.2137 11.2137 11.2137 11.2798 11.2798 k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -15.8929 -15.8929 -13.7725 -13.7725 -2.3013 -2.3013 -0.7946 -0.7946 -0.7946 -0.7946 2.8591 2.8591 3.0100 3.0100 3.0100 3.0100 8.9906 8.9906 11.2137 11.2137 11.2137 11.2137 11.2798 11.2798 k = 0.0109 0.0063 0.0044 ( 4477 PWs) bands (ev): -15.8926 -15.8926 -13.7726 -13.7726 -2.3017 -2.3017 -0.7954 -0.7954 -0.7946 -0.7946 2.8585 2.8585 3.0092 3.0092 3.0094 3.0094 8.9942 8.9942 11.2124 11.2124 11.2153 11.2153 11.2801 11.2801 k = 0.0217 0.0126 0.0089 ( 4477 PWs) bands (ev): -15.8920 -15.8920 -13.7730 -13.7730 -2.3029 -2.3029 -0.7980 -0.7980 -0.7948 -0.7948 2.8569 2.8569 3.0067 3.0067 3.0076 3.0076 9.0051 9.0051 11.2081 11.2081 11.2202 11.2202 11.2817 11.2817 k = 0.0326 0.0188 0.0133 ( 4465 PWs) bands (ev): -15.8908 -15.8908 -13.7736 -13.7736 -2.3048 -2.3048 -0.8022 -0.8022 -0.7950 -0.7950 2.8541 2.8541 3.0025 3.0025 3.0045 3.0045 9.0231 9.0231 11.1995 11.1995 11.2285 11.2285 11.2861 11.2861 k = 0.0435 0.0251 0.0177 ( 4447 PWs) bands (ev): -15.8892 -15.8892 -13.7744 -13.7744 -2.3075 -2.3075 -0.8081 -0.8081 -0.7953 -0.7953 2.8503 2.8503 2.9968 2.9968 3.0003 3.0003 9.0481 9.0481 11.1860 11.1860 11.2399 11.2399 11.2945 11.2945 k = 0.0543 0.0314 0.0222 ( 4438 PWs) bands (ev): -15.8872 -15.8872 -13.7755 -13.7755 -2.3110 -2.3110 -0.8156 -0.8156 -0.7957 -0.7957 2.8454 2.8454 2.9896 2.9896 2.9949 2.9949 9.0799 9.0799 11.1678 11.1678 11.2545 11.2545 11.3070 11.3070 k = 0.0652 0.0377 0.0266 ( 4432 PWs) bands (ev): -15.8847 -15.8847 -13.7768 -13.7768 -2.3152 -2.3152 -0.8246 -0.8246 -0.7962 -0.7962 2.8395 2.8395 2.9809 2.9809 2.9883 2.9883 9.1181 9.1181 11.1459 11.1459 11.2723 11.2723 11.3235 11.3235 k = 0.0761 0.0439 0.0311 ( 4441 PWs) bands (ev): -15.8818 -15.8818 -13.7784 -13.7784 -2.3202 -2.3202 -0.8351 -0.8351 -0.7968 -0.7968 2.8326 2.8326 2.9709 2.9709 2.9806 2.9806 9.1625 9.1625 11.1214 11.1214 11.2931 11.2931 11.3437 11.3437 k = 0.0870 0.0502 0.0355 ( 4435 PWs) bands (ev): -15.8785 -15.8785 -13.7801 -13.7801 -2.3260 -2.3260 -0.8469 -0.8469 -0.7974 -0.7974 2.8248 2.8248 2.9596 2.9596 2.9719 2.9719 9.2124 9.2124 11.0953 11.0953 11.3168 11.3168 11.3672 11.3672 k = 0.0978 0.0565 0.0399 ( 4441 PWs) bands (ev): -15.8748 -15.8748 -13.7821 -13.7821 -2.3325 -2.3325 -0.8601 -0.8601 -0.7982 -0.7982 2.8161 2.8161 2.9473 2.9473 2.9622 2.9622 9.2674 9.2674 11.0687 11.0687 11.3434 11.3434 11.3940 11.3940 k = 0.1087 0.0628 0.0444 ( 4435 PWs) bands (ev): -15.8707 -15.8707 -13.7843 -13.7843 -2.3397 -2.3397 -0.8745 -0.8745 -0.7990 -0.7990 2.8064 2.8064 2.9339 2.9339 2.9515 2.9515 9.3268 9.3268 11.0429 11.0429 11.3727 11.3727 11.4237 11.4237 k = 0.1196 0.0690 0.0488 ( 4441 PWs) bands (ev): -15.8662 -15.8662 -13.7867 -13.7867 -2.3477 -2.3477 -0.8899 -0.8899 -0.7998 -0.7998 2.7960 2.7960 2.9196 2.9196 2.9398 2.9398 9.3898 9.3898 11.0190 11.0190 11.4046 11.4046 11.4563 11.4563 k = 0.1304 0.0753 0.0532 ( 4441 PWs) bands (ev): -15.8614 -15.8614 -13.7893 -13.7893 -2.3564 -2.3564 -0.9063 -0.9063 -0.8007 -0.8007 2.7849 2.7849 2.9046 2.9046 2.9274 2.9274 9.4554 9.4554 10.9981 10.9981 11.4388 11.4388 11.4915 11.4915 k = 0.1413 0.0816 0.0577 ( 4444 PWs) bands (ev): -15.8563 -15.8563 -13.7920 -13.7920 -2.3658 -2.3658 -0.9236 -0.9236 -0.8017 -0.8017 2.7731 2.7731 2.8890 2.8890 2.9142 2.9142 9.5225 9.5225 10.9818 10.9818 11.4753 11.4753 11.5290 11.5290 k = 0.1522 0.0879 0.0621 ( 4444 PWs) bands (ev): -15.8508 -15.8508 -13.7950 -13.7950 -2.3759 -2.3759 -0.9416 -0.9416 -0.8027 -0.8027 2.7606 2.7606 2.8728 2.8728 2.9002 2.9002 9.5897 9.5897 10.9715 10.9715 11.5139 11.5139 11.5689 11.5689 k = 0.1630 0.0941 0.0666 ( 4429 PWs) bands (ev): -15.8450 -15.8450 -13.7981 -13.7981 -2.3866 -2.3866 -0.9601 -0.9601 -0.8038 -0.8038 2.7476 2.7476 2.8562 2.8562 2.8857 2.8857 9.6553 9.6553 10.9688 10.9688 11.5543 11.5543 11.6107 11.6107 k = 0.1739 0.1004 0.0710 ( 4432 PWs) bands (ev): -15.8390 -15.8390 -13.8014 -13.8014 -2.3980 -2.3980 -0.9792 -0.9792 -0.8048 -0.8048 2.7342 2.7342 2.8392 2.8392 2.8705 2.8705 9.7177 9.7177 10.9756 10.9756 11.5963 11.5963 11.6543 11.6543 k = 0.1848 0.1067 0.0754 ( 4444 PWs) bands (ev): -15.8327 -15.8327 -13.8048 -13.8048 -2.4099 -2.4099 -0.9986 -0.9986 -0.8059 -0.8059 2.7204 2.7204 2.8221 2.8221 2.8549 2.8549 9.7751 9.7751 10.9935 10.9935 11.6396 11.6396 11.6994 11.6994 k = 0.1957 0.1130 0.0799 ( 4441 PWs) bands (ev): -15.8261 -15.8261 -13.8084 -13.8084 -2.4225 -2.4225 -1.0182 -1.0182 -0.8071 -0.8071 2.7063 2.7063 2.8048 2.8048 2.8389 2.8389 9.8259 9.8259 11.0241 11.0241 11.6841 11.6841 11.7457 11.7457 k = 0.2065 0.1192 0.0843 ( 4438 PWs) bands (ev): -15.8194 -15.8194 -13.8120 -13.8120 -2.4355 -2.4355 -1.0379 -1.0379 -0.8082 -0.8082 2.6919 2.6919 2.7874 2.7874 2.8225 2.8225 9.8687 9.8687 11.0685 11.0685 11.7295 11.7295 11.7931 11.7931 k = 0.2174 0.1255 0.0887 ( 4438 PWs) bands (ev): -15.8126 -15.8126 -13.8158 -13.8158 -2.4491 -2.4491 -1.0576 -1.0576 -0.8093 -0.8093 2.6774 2.6774 2.7701 2.7701 2.8059 2.8059 9.9031 9.9031 11.1270 11.1270 11.7754 11.7754 11.8411 11.8411 k = 0.2283 0.1318 0.0932 ( 4432 PWs) bands (ev): -15.8056 -15.8056 -13.8196 -13.8196 -2.4630 -2.4630 -1.0772 -1.0772 -0.8105 -0.8105 2.6628 2.6628 2.7528 2.7528 2.7891 2.7891 9.9292 9.9292 11.1993 11.1993 11.8216 11.8216 11.8896 11.8896 k = 0.2391 0.1381 0.0976 ( 4426 PWs) bands (ev): -15.7985 -15.7985 -13.8235 -13.8235 -2.4773 -2.4773 -1.0966 -1.0966 -0.8116 -0.8116 2.6482 2.6482 2.7357 2.7357 2.7723 2.7723 9.9477 9.9477 11.2844 11.2844 11.8679 11.8679 11.9381 11.9381 k = 0.2500 0.1443 0.1021 ( 4432 PWs) bands (ev): -15.7913 -15.7913 -13.8275 -13.8275 -2.4920 -2.4920 -1.1156 -1.1156 -0.8128 -0.8128 2.6337 2.6337 2.7188 2.7188 2.7554 2.7554 9.9598 9.9598 11.3808 11.3808 11.9139 11.9139 11.9864 11.9864 k = 0.2609 0.1506 0.1065 ( 4432 PWs) bands (ev): -15.7841 -15.7841 -13.8315 -13.8315 -2.5068 -2.5068 -1.1342 -1.1342 -0.8139 -0.8139 2.6194 2.6194 2.7022 2.7022 2.7386 2.7386 9.9667 9.9667 11.4869 11.4869 11.9593 11.9593 12.0341 12.0341 k = 0.2717 0.1569 0.1109 ( 4411 PWs) bands (ev): -15.7769 -15.7769 -13.8355 -13.8355 -2.5218 -2.5218 -1.1523 -1.1523 -0.8150 -0.8150 2.6052 2.6052 2.6859 2.6859 2.7220 2.7220 9.9696 9.9696 11.6012 11.6012 12.0040 12.0040 12.0811 12.0811 k = 0.2826 0.1632 0.1154 ( 4420 PWs) bands (ev): -15.7697 -15.7697 -13.8396 -13.8396 -2.5369 -2.5369 -1.1699 -1.1699 -0.8160 -0.8160 2.5914 2.5914 2.6700 2.6700 2.7055 2.7055 9.9696 9.9696 11.7221 11.7221 12.0475 12.0475 12.1269 12.1269 k = 0.2935 0.1694 0.1198 ( 4426 PWs) bands (ev): -15.7625 -15.7625 -13.8436 -13.8436 -2.5521 -2.5521 -1.1868 -1.1868 -0.8170 -0.8170 2.5778 2.5778 2.6545 2.6545 2.6894 2.6894 9.9674 9.9674 11.8481 11.8481 12.0898 12.0898 12.1716 12.1716 k = 0.3043 0.1757 0.1242 ( 4426 PWs) bands (ev): -15.7555 -15.7555 -13.8475 -13.8475 -2.5671 -2.5671 -1.2030 -1.2030 -0.8180 -0.8180 2.5647 2.5647 2.6395 2.6395 2.6736 2.6736 9.9640 9.9640 11.9780 11.9780 12.1305 12.1305 12.2148 12.2148 k = 0.3152 0.1820 0.1287 ( 4432 PWs) bands (ev): -15.7486 -15.7486 -13.8514 -13.8514 -2.5820 -2.5820 -1.2185 -1.2185 -0.8190 -0.8190 2.5520 2.5520 2.6250 2.6250 2.6582 2.6582 9.9596 9.9596 12.1100 12.1100 12.1696 12.1696 12.2571 12.2571 k = 0.3261 0.1883 0.1331 ( 4420 PWs) bands (ev): -15.7419 -15.7419 -13.8552 -13.8552 -2.5966 -2.5966 -1.2332 -1.2332 -0.8199 -0.8199 2.5397 2.5397 2.6110 2.6110 2.6434 2.6434 9.9548 9.9548 12.2068 12.2068 12.2389 12.2389 12.3024 12.3024 k = 0.3370 0.1945 0.1376 ( 4425 PWs) bands (ev): -15.7353 -15.7353 -13.8589 -13.8589 -2.6109 -2.6109 -1.2471 -1.2471 -0.8208 -0.8208 2.5281 2.5281 2.5977 2.5977 2.6291 2.6291 9.9499 9.9499 12.2420 12.2420 12.3201 12.3201 12.3942 12.3942 k = 0.3478 0.2008 0.1420 ( 4437 PWs) bands (ev): -15.7290 -15.7290 -13.8625 -13.8625 -2.6247 -2.6247 -1.2602 -1.2602 -0.8216 -0.8216 2.5169 2.5169 2.5851 2.5851 2.6154 2.6154 9.9451 9.9451 12.2751 12.2751 12.3594 12.3594 12.5254 12.5254 k = 0.3587 0.2071 0.1464 ( 4431 PWs) bands (ev): -15.7230 -15.7230 -13.8659 -13.8659 -2.6380 -2.6380 -1.2724 -1.2724 -0.8224 -0.8224 2.5064 2.5064 2.5731 2.5731 2.6024 2.6024 9.9405 9.9405 12.3060 12.3060 12.3926 12.3926 12.6594 12.6594 k = 0.3696 0.2134 0.1509 ( 4431 PWs) bands (ev): -15.7173 -15.7173 -13.8692 -13.8692 -2.6508 -2.6508 -1.2838 -1.2838 -0.8231 -0.8231 2.4966 2.4966 2.5618 2.5618 2.5902 2.5902 9.9362 9.9362 12.3346 12.3346 12.4227 12.4227 12.7918 12.7918 k = 0.3804 0.2196 0.1553 ( 4425 PWs) bands (ev): -15.7119 -15.7119 -13.8723 -13.8723 -2.6628 -2.6628 -1.2942 -1.2942 -0.8237 -0.8237 2.4874 2.4874 2.5514 2.5514 2.5787 2.5787 9.9323 9.9323 12.3610 12.3610 12.4501 12.4501 12.9213 12.9213 k = 0.3913 0.2259 0.1597 ( 4419 PWs) bands (ev): -15.7068 -15.7068 -13.8752 -13.8752 -2.6741 -2.6741 -1.3037 -1.3037 -0.8243 -0.8243 2.4789 2.4789 2.5417 2.5417 2.5681 2.5681 9.9289 9.9289 12.3850 12.3850 12.4749 12.4749 13.0464 13.0464 k = 0.4022 0.2322 0.1642 ( 4413 PWs) bands (ev): -15.7022 -15.7022 -13.8779 -13.8779 -2.6845 -2.6845 -1.3124 -1.3124 -0.8249 -0.8249 2.4711 2.4711 2.5328 2.5328 2.5584 2.5584 9.9258 9.9258 12.4067 12.4067 12.4972 12.4972 13.1658 13.1658 k = 0.4130 0.2385 0.1686 ( 4419 PWs) bands (ev): -15.6979 -15.6979 -13.8803 -13.8803 -2.6941 -2.6941 -1.3201 -1.3201 -0.8254 -0.8254 2.4641 2.4641 2.5248 2.5248 2.5495 2.5495 9.9232 9.9232 12.4261 12.4261 12.5170 12.5170 13.2781 13.2781 k = 0.4239 0.2447 0.1731 ( 4419 PWs) bands (ev): -15.6941 -15.6941 -13.8825 -13.8825 -2.7027 -2.7027 -1.3269 -1.3269 -0.8258 -0.8258 2.4579 2.4579 2.5177 2.5177 2.5416 2.5416 9.9210 9.9210 12.4431 12.4431 12.5344 12.5344 13.3820 13.3820 k = 0.4348 0.2510 0.1775 ( 4431 PWs) bands (ev): -15.6908 -15.6908 -13.8845 -13.8845 -2.7102 -2.7102 -1.3328 -1.3328 -0.8262 -0.8262 2.4525 2.4525 2.5115 2.5115 2.5347 2.5347 9.9192 9.9192 12.4579 12.4579 12.5493 12.5493 13.4759 13.4759 k = 0.4457 0.2573 0.1819 ( 4425 PWs) bands (ev): -15.6879 -15.6879 -13.8861 -13.8861 -2.7167 -2.7167 -1.3378 -1.3378 -0.8265 -0.8265 2.4478 2.4478 2.5062 2.5062 2.5289 2.5289 9.9177 9.9177 12.4703 12.4703 12.5620 12.5620 13.5585 13.5585 k = 0.4565 0.2636 0.1864 ( 4431 PWs) bands (ev): -15.6856 -15.6856 -13.8875 -13.8875 -2.7221 -2.7221 -1.3419 -1.3419 -0.8268 -0.8268 2.4440 2.4440 2.5018 2.5018 2.5240 2.5240 9.9165 9.9165 12.4805 12.4805 12.5722 12.5722 13.6283 13.6283 k = 0.4674 0.2698 0.1908 ( 4431 PWs) bands (ev): -15.6837 -15.6837 -13.8886 -13.8886 -2.7263 -2.7263 -1.3451 -1.3451 -0.8270 -0.8270 2.4411 2.4411 2.4984 2.4984 2.5202 2.5202 9.9156 9.9156 12.4884 12.4884 12.5802 12.5802 13.6841 13.6841 k = 0.4783 0.2761 0.1952 ( 4440 PWs) bands (ev): -15.6824 -15.6824 -13.8894 -13.8894 -2.7293 -2.7293 -1.3474 -1.3474 -0.8271 -0.8271 2.4389 2.4389 2.4960 2.4960 2.5175 2.5175 9.9150 9.9150 12.4940 12.4940 12.5859 12.5859 13.7247 13.7247 k = 0.4891 0.2824 0.1997 ( 4446 PWs) bands (ev): -15.6816 -15.6816 -13.8898 -13.8898 -2.7311 -2.7311 -1.3487 -1.3487 -0.8272 -0.8272 2.4377 2.4377 2.4945 2.4945 2.5159 2.5159 9.9146 9.9146 12.4974 12.4974 12.5893 12.5893 13.7495 13.7495 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -15.6813 -15.6813 -13.8900 -13.8900 -2.7317 -2.7317 -1.3492 -1.3492 -0.8273 -0.8273 2.4372 2.4372 2.4940 2.4940 2.5153 2.5153 9.9145 9.9145 12.4985 12.4985 12.5904 12.5904 13.7578 13.7578 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -15.6813 -15.6813 -13.8900 -13.8900 -2.7317 -2.7317 -1.3492 -1.3492 -0.8273 -0.8273 2.4372 2.4372 2.4940 2.4940 2.5153 2.5153 9.9145 9.9145 12.4985 12.4985 12.5904 12.5904 13.7578 13.7578 k = 0.5038 0.2777 0.2103 ( 4440 PWs) bands (ev): -15.6813 -15.6813 -13.8899 -13.8899 -2.7321 -2.7321 -1.3501 -1.3501 -0.8288 -0.8288 2.4386 2.4386 2.4951 2.4951 2.5162 2.5162 9.9162 9.9162 12.4963 12.4963 12.5884 12.5884 13.7560 13.7560 k = 0.5076 0.2668 0.2165 ( 4430 PWs) bands (ev): -15.6812 -15.6812 -13.8895 -13.8895 -2.7332 -2.7332 -1.3528 -1.3528 -0.8335 -0.8335 2.4426 2.4426 2.4983 2.4983 2.5191 2.5191 9.9215 9.9215 12.4879 12.4879 12.5847 12.5847 13.7503 13.7503 k = 0.5114 0.2559 0.2227 ( 4430 PWs) bands (ev): -15.6811 -15.6811 -13.8889 -13.8889 -2.7350 -2.7350 -1.3573 -1.3573 -0.8411 -0.8411 2.4487 2.4487 2.5036 2.5036 2.5243 2.5243 9.9302 9.9302 12.4689 12.4689 12.5844 12.5844 13.7400 13.7400 k = 0.5152 0.2449 0.2289 ( 4432 PWs) bands (ev): -15.6809 -15.6809 -13.8881 -13.8881 -2.7375 -2.7375 -1.3635 -1.3635 -0.8516 -0.8516 2.4562 2.4562 2.5107 2.5107 2.5326 2.5326 9.9424 9.9424 12.4373 12.4373 12.5908 12.5908 13.7241 13.7241 k = 0.5189 0.2340 0.2351 ( 4430 PWs) bands (ev): -15.6807 -15.6807 -13.8871 -13.8871 -2.7407 -2.7407 -1.3715 -1.3715 -0.8647 -0.8647 2.4646 2.4646 2.5187 2.5187 2.5451 2.5451 9.9577 9.9577 12.3943 12.3943 12.6041 12.6041 13.7015 13.7015 k = 0.5227 0.2231 0.2412 ( 4422 PWs) bands (ev): -15.6804 -15.6804 -13.8859 -13.8859 -2.7447 -2.7447 -1.3812 -1.3812 -0.8801 -0.8801 2.4734 2.4734 2.5273 2.5273 2.5625 2.5625 9.9763 9.9763 12.3426 12.3426 12.6232 12.6232 13.6716 13.6716 k = 0.5265 0.2121 0.2474 ( 4420 PWs) bands (ev): -15.6801 -15.6801 -13.8844 -13.8844 -2.7493 -2.7493 -1.3926 -1.3926 -0.8975 -0.8975 2.4823 2.4823 2.5364 2.5364 2.5845 2.5845 9.9977 9.9977 12.2847 12.2847 12.6473 12.6473 13.6338 13.6338 k = 0.5303 0.2012 0.2536 ( 4416 PWs) bands (ev): -15.6797 -15.6797 -13.8828 -13.8828 -2.7547 -2.7547 -1.4056 -1.4056 -0.9166 -0.9166 2.4915 2.4915 2.5462 2.5462 2.6105 2.6105 10.0218 10.0218 12.2223 12.2223 12.6760 12.6760 13.5882 13.5882 k = 0.5341 0.1903 0.2598 ( 4414 PWs) bands (ev): -15.6793 -15.6793 -13.8809 -13.8809 -2.7608 -2.7608 -1.4201 -1.4201 -0.9372 -0.9372 2.5010 2.5010 2.5568 2.5568 2.6398 2.6398 10.0483 10.0483 12.1572 12.1572 12.7090 12.7090 13.5352 13.5352 k = 0.5379 0.1793 0.2660 ( 4419 PWs) bands (ev): -15.6789 -15.6789 -13.8789 -13.8789 -2.7675 -2.7675 -1.4361 -1.4361 -0.9587 -0.9587 2.5110 2.5110 2.5682 2.5682 2.6718 2.6718 10.0767 10.0767 12.0907 12.0907 12.7462 12.7462 13.4755 13.4755 k = 0.5417 0.1684 0.2722 ( 4425 PWs) bands (ev): -15.6784 -15.6784 -13.8768 -13.8768 -2.7750 -2.7750 -1.4534 -1.4534 -0.9811 -0.9811 2.5214 2.5214 2.5805 2.5805 2.7061 2.7061 10.1066 10.1066 12.0244 12.0244 12.7874 12.7874 13.4099 13.4099 k = 0.5455 0.1575 0.2784 ( 4425 PWs) bands (ev): -15.6779 -15.6779 -13.8744 -13.8744 -2.7831 -2.7831 -1.4720 -1.4720 -1.0038 -1.0038 2.5322 2.5322 2.5935 2.5935 2.7420 2.7420 10.1372 10.1372 11.9594 11.9594 12.8325 12.8325 13.3394 13.3394 k = 0.5492 0.1465 0.2845 ( 4428 PWs) bands (ev): -15.6774 -15.6774 -13.8720 -13.8720 -2.7918 -2.7918 -1.4916 -1.4916 -1.0267 -1.0267 2.5436 2.5436 2.6072 2.6072 2.7791 2.7791 10.1680 10.1680 11.8971 11.8971 12.8816 12.8816 13.2649 13.2649 k = 0.5530 0.1356 0.2907 ( 4429 PWs) bands (ev): -15.6769 -15.6769 -13.8694 -13.8694 -2.8012 -2.8012 -1.5120 -1.5120 -1.0496 -1.0496 2.5555 2.5555 2.6217 2.6217 2.8170 2.8170 10.1978 10.1978 11.8388 11.8388 12.9343 12.9343 13.1875 13.1875 k = 0.5568 0.1247 0.2969 ( 4423 PWs) bands (ev): -15.6763 -15.6763 -13.8667 -13.8667 -2.8112 -2.8112 -1.5332 -1.5332 -1.0722 -1.0722 2.5678 2.5678 2.6367 2.6367 2.8554 2.8554 10.2257 10.2257 11.7859 11.7859 12.9896 12.9896 13.1092 13.1092 k = 0.5606 0.1137 0.3031 ( 4416 PWs) bands (ev): -15.6757 -15.6757 -13.8640 -13.8640 -2.8217 -2.8217 -1.5548 -1.5548 -1.0944 -1.0944 2.5805 2.5805 2.6523 2.6523 2.8939 2.8939 10.2504 10.2504 11.7400 11.7400 13.0145 13.0145 13.0636 13.0636 k = 0.5644 0.1028 0.3093 ( 4414 PWs) bands (ev): -15.6751 -15.6751 -13.8612 -13.8612 -2.8327 -2.8327 -1.5766 -1.5766 -1.1161 -1.1161 2.5936 2.5936 2.6684 2.6684 2.9320 2.9320 10.2704 10.2704 11.7024 11.7024 12.9395 12.9395 13.1207 13.1207 k = 0.5682 0.0919 0.3155 ( 4408 PWs) bands (ev): -15.6746 -15.6746 -13.8583 -13.8583 -2.8442 -2.8442 -1.5986 -1.5986 -1.1371 -1.1371 2.6070 2.6070 2.6848 2.6848 2.9696 2.9696 10.2846 10.2846 11.6747 11.6747 12.8576 12.8576 13.1882 13.1882 k = 0.5720 0.0809 0.3217 ( 4413 PWs) bands (ev): -15.6740 -15.6740 -13.8554 -13.8554 -2.8561 -2.8561 -1.6203 -1.6203 -1.1574 -1.1574 2.6207 2.6207 2.7016 2.7016 3.0063 3.0063 10.2916 10.2916 11.6580 11.6580 12.7755 12.7755 13.2600 13.2600 k = 0.5758 0.0700 0.3278 ( 4413 PWs) bands (ev): -15.6734 -15.6734 -13.8524 -13.8524 -2.8683 -2.8683 -1.6416 -1.6416 -1.1769 -1.1769 2.6346 2.6346 2.7187 2.7187 3.0418 3.0418 10.2906 10.2906 11.6532 11.6532 12.6940 12.6940 13.3355 13.3355 k = 0.5795 0.0590 0.3340 ( 4421 PWs) bands (ev): -15.6729 -15.6729 -13.8495 -13.8495 -2.8808 -2.8808 -1.6624 -1.6624 -1.1955 -1.1955 2.6487 2.6487 2.7359 2.7359 3.0759 3.0759 10.2813 10.2813 11.6605 11.6605 12.6136 12.6136 13.4147 13.4147 k = 0.5833 0.0481 0.3402 ( 4420 PWs) bands (ev): -15.6724 -15.6724 -13.8466 -13.8466 -2.8935 -2.8935 -1.6824 -1.6824 -1.2133 -1.2133 2.6629 2.6629 2.7532 2.7532 3.1084 3.1084 10.2637 10.2637 11.6794 11.6794 12.5347 12.5347 13.4973 13.4973 k = 0.5871 0.0372 0.3464 ( 4421 PWs) bands (ev): -15.6719 -15.6719 -13.8437 -13.8437 -2.9062 -2.9062 -1.7015 -1.7015 -1.2303 -1.2303 2.6772 2.6772 2.7706 2.7706 3.1392 3.1392 10.2386 10.2386 11.7092 11.7092 12.4577 12.4577 13.5833 13.5833 k = 0.5909 0.0262 0.3526 ( 4423 PWs) bands (ev): -15.6714 -15.6714 -13.8409 -13.8409 -2.9188 -2.9188 -1.7196 -1.7196 -1.2463 -1.2463 2.6915 2.6915 2.7880 2.7880 3.1679 3.1679 10.2069 10.2069 11.7485 11.7485 12.3829 12.3829 13.6724 13.6724 k = 0.5947 0.0153 0.3588 ( 4420 PWs) bands (ev): -15.6711 -15.6711 -13.8381 -13.8381 -2.9314 -2.9314 -1.7365 -1.7365 -1.2614 -1.2614 2.7058 2.7058 2.8053 2.8053 3.1944 3.1944 10.1699 10.1699 11.7958 11.7958 12.3106 12.3106 13.7647 13.7647 k = 0.5985 0.0044 0.3649 ( 4418 PWs) bands (ev): -15.6707 -15.6707 -13.8355 -13.8355 -2.9436 -2.9436 -1.7521 -1.7521 -1.2755 -1.2755 2.7200 2.7200 2.8226 2.8226 3.2186 3.2186 10.1285 10.1285 11.8493 11.8493 12.2411 12.2411 13.8598 13.8598 k = 0.6023-0.0066 0.3711 ( 4419 PWs) bands (ev): -15.6705 -15.6705 -13.8329 -13.8329 -2.9555 -2.9555 -1.7664 -1.7664 -1.2887 -1.2887 2.7342 2.7342 2.8396 2.8396 3.2405 3.2405 10.0841 10.0841 11.9070 11.9070 12.1750 12.1750 13.9576 13.9576 k = 0.6061-0.0175 0.3773 ( 4417 PWs) bands (ev): -15.6703 -15.6703 -13.8304 -13.8304 -2.9669 -2.9669 -1.7793 -1.7793 -1.3009 -1.3009 2.7481 2.7481 2.8564 2.8564 3.2598 3.2598 10.0375 10.0375 11.9658 11.9658 12.1142 12.1142 14.0578 14.0578 k = 0.6098-0.0284 0.3835 ( 4415 PWs) bands (ev): -15.6702 -15.6702 -13.8281 -13.8281 -2.9777 -2.9777 -1.7908 -1.7908 -1.3121 -1.3121 2.7619 2.7619 2.8730 2.8730 3.2764 3.2764 9.9896 9.9896 12.0072 12.0072 12.0760 12.0760 14.1601 14.1601 k = 0.6136-0.0394 0.3897 ( 4413 PWs) bands (ev): -15.6702 -15.6702 -13.8258 -13.8258 -2.9877 -2.9877 -1.8008 -1.8008 -1.3223 -1.3223 2.7755 2.7755 2.8892 2.8892 3.2905 3.2905 9.9411 9.9411 11.9761 11.9761 12.1142 12.1142 14.2641 14.2641 k = 0.6174-0.0503 0.3959 ( 4415 PWs) bands (ev): -15.6702 -15.6702 -13.8238 -13.8238 -2.9969 -2.9969 -1.8093 -1.8093 -1.3316 -1.3316 2.7888 2.7888 2.9052 2.9052 3.3017 3.3017 9.8926 9.8926 11.9246 11.9246 12.1756 12.1756 14.3690 14.3690 k = 0.6212-0.0612 0.4021 ( 4411 PWs) bands (ev): -15.6704 -15.6704 -13.8218 -13.8218 -3.0051 -3.0051 -1.8163 -1.8163 -1.3398 -1.3398 2.8018 2.8018 2.9207 2.9207 3.3103 3.3103 9.8445 9.8445 11.8734 11.8734 12.2388 12.2388 14.4729 14.4729 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.6184-0.0684 0.4190 ( 4407 PWs) bands (ev): -15.6707 -15.6707 -13.8200 -13.8200 -3.0122 -3.0122 -1.8226 -1.8226 -1.3465 -1.3465 2.8084 2.8084 2.9421 2.9421 3.3160 3.3160 9.8006 9.8006 11.8246 11.8246 12.2928 12.2928 14.5576 14.5576 k = 0.6118-0.0646 0.4297 ( 4413 PWs) bands (ev): -15.6707 -15.6707 -13.8200 -13.8200 -3.0122 -3.0122 -1.8247 -1.8247 -1.3452 -1.3452 2.7929 2.7929 2.9579 2.9579 3.3159 3.3159 9.8103 9.8103 11.8257 11.8257 12.2689 12.2689 14.5567 14.5567 k = 0.6053-0.0608 0.4405 ( 4411 PWs) bands (ev): -15.6705 -15.6705 -13.8200 -13.8200 -3.0121 -3.0121 -1.8281 -1.8281 -1.3431 -1.3431 2.7726 2.7726 2.9787 2.9787 3.3156 3.3156 9.8265 9.8265 11.8273 11.8273 12.2304 12.2304 14.5453 14.5453 k = 0.5987-0.0570 0.4512 ( 4409 PWs) bands (ev): -15.6704 -15.6704 -13.8200 -13.8200 -3.0120 -3.0120 -1.8326 -1.8326 -1.3403 -1.3403 2.7502 2.7502 3.0017 3.0017 3.3152 3.3152 9.8490 9.8490 11.8296 11.8296 12.1789 12.1789 14.5244 14.5244 k = 0.5921-0.0532 0.4620 ( 4404 PWs) bands (ev): -15.6701 -15.6701 -13.8200 -13.8200 -3.0118 -3.0118 -1.8382 -1.8382 -1.3369 -1.3369 2.7274 2.7274 3.0255 3.0255 3.3148 3.3148 9.8778 9.8778 11.8322 11.8322 12.1164 12.1164 14.4971 14.4971 k = 0.5855-0.0494 0.4727 ( 4404 PWs) bands (ev): -15.6699 -15.6699 -13.8200 -13.8200 -3.0117 -3.0117 -1.8446 -1.8446 -1.3331 -1.3331 2.7047 2.7047 3.0491 3.0491 3.3143 3.3143 9.9128 9.9128 11.8351 11.8351 12.0451 12.0451 14.4656 14.4656 k = 0.5789-0.0456 0.4835 ( 4406 PWs) bands (ev): -15.6696 -15.6696 -13.8200 -13.8200 -3.0116 -3.0116 -1.8516 -1.8516 -1.3291 -1.3291 2.6827 2.6827 3.0722 3.0722 3.3138 3.3138 9.9538 9.9538 11.8370 11.8370 11.9678 11.9678 14.4315 14.4315 k = 0.5724-0.0418 0.4942 ( 4410 PWs) bands (ev): -15.6692 -15.6692 -13.8200 -13.8200 -3.0115 -3.0115 -1.8590 -1.8590 -1.3248 -1.3248 2.6618 2.6618 3.0942 3.0942 3.3134 3.3134 10.0007 10.0007 11.8308 11.8308 11.8932 11.8932 14.3959 14.3959 k = 0.5658-0.0380 0.5049 ( 4410 PWs) bands (ev): -15.6689 -15.6689 -13.8200 -13.8200 -3.0114 -3.0114 -1.8666 -1.8666 -1.3206 -1.3206 2.6421 2.6421 3.1150 3.1150 3.3130 3.3130 10.0531 10.0531 11.7756 11.7756 11.8636 11.8636 14.3599 14.3599 k = 0.5592-0.0342 0.5157 ( 4413 PWs) bands (ev): -15.6685 -15.6685 -13.8200 -13.8200 -3.0114 -3.0114 -1.8742 -1.8742 -1.3165 -1.3165 2.6239 2.6239 3.1341 3.1341 3.3127 3.3127 10.1110 10.1110 11.6877 11.6877 11.8638 11.8638 14.3244 14.3244 k = 0.5526-0.0304 0.5264 ( 4411 PWs) bands (ev): -15.6682 -15.6682 -13.8200 -13.8200 -3.0114 -3.0114 -1.8816 -1.8816 -1.3127 -1.3127 2.6074 2.6074 3.1515 3.1515 3.3127 3.3127 10.1741 10.1741 11.5937 11.5937 11.8680 11.8680 14.2902 14.2902 k = 0.5461-0.0266 0.5372 ( 4416 PWs) bands (ev): -15.6678 -15.6678 -13.8200 -13.8200 -3.0114 -3.0114 -1.8885 -1.8885 -1.3092 -1.3092 2.5925 2.5925 3.1668 3.1668 3.3130 3.3130 10.2420 10.2420 11.4973 11.4973 11.8731 11.8731 14.2579 14.2579 k = 0.5395-0.0228 0.5479 ( 4416 PWs) bands (ev): -15.6674 -15.6674 -13.8200 -13.8200 -3.0115 -3.0115 -1.8949 -1.8949 -1.3061 -1.3061 2.5795 2.5795 3.1799 3.1799 3.3136 3.3136 10.3144 10.3144 11.3999 11.3999 11.8785 11.8785 14.2283 14.2283 k = 0.5329-0.0190 0.5587 ( 4416 PWs) bands (ev): -15.6671 -15.6671 -13.8200 -13.8200 -3.0117 -3.0117 -1.9007 -1.9007 -1.3034 -1.3034 2.5685 2.5685 3.1908 3.1908 3.3145 3.3145 10.3909 10.3909 11.3023 11.3023 11.8838 11.8838 14.2019 14.2019 k = 0.5263-0.0152 0.5694 ( 4410 PWs) bands (ev): -15.6668 -15.6668 -13.8200 -13.8200 -3.0119 -3.0119 -1.9055 -1.9055 -1.3012 -1.3012 2.5594 2.5594 3.1993 3.1993 3.3157 3.3157 10.4711 10.4711 11.2049 11.2049 11.8887 11.8887 14.1793 14.1793 k = 0.5197-0.0114 0.5801 ( 4404 PWs) bands (ev): -15.6666 -15.6666 -13.8200 -13.8200 -3.0121 -3.0121 -1.9094 -1.9094 -1.2995 -1.2995 2.5523 2.5523 3.2056 3.2056 3.3170 3.3170 10.5544 10.5544 11.1085 11.1085 11.8930 11.8930 14.1609 14.1609 k = 0.5132-0.0076 0.5909 ( 4404 PWs) bands (ev): -15.6664 -15.6664 -13.8201 -13.8201 -3.0123 -3.0123 -1.9123 -1.9123 -1.2984 -1.2984 2.5472 2.5472 3.2097 3.2097 3.3183 3.3183 10.6402 10.6402 11.0135 11.0135 11.8963 11.8963 14.1472 14.1472 k = 0.5066-0.0038 0.6016 ( 4404 PWs) bands (ev): -15.6663 -15.6663 -13.8201 -13.8201 -3.0124 -3.0124 -1.9141 -1.9141 -1.2977 -1.2977 2.5442 2.5442 3.2121 3.2121 3.3193 3.3193 10.7267 10.7267 10.9218 10.9218 11.8985 11.8985 14.1388 14.1388 k = 0.5000-0.0000 0.6124 ( 4388 PWs) bands (ev): -15.6662 -15.6662 -13.8201 -13.8201 -3.0125 -3.0125 -1.9147 -1.9147 -1.2975 -1.2975 2.5432 2.5432 3.2128 3.2128 3.3197 3.3197 10.7908 10.7908 10.8560 10.8560 11.8993 11.8993 14.1359 14.1359 k = 0.5000-0.0000 0.6124 ( 4388 PWs) bands (ev): -15.6662 -15.6662 -13.8201 -13.8201 -3.0125 -3.0125 -1.9147 -1.9147 -1.2975 -1.2975 2.5432 2.5432 3.2128 3.2128 3.3197 3.3197 10.7908 10.7908 10.8560 10.8560 11.8993 11.8993 14.1359 14.1359 k = 0.5000 0.0078 0.6013 ( 4404 PWs) bands (ev): -15.6662 -15.6662 -13.8202 -13.8202 -3.0119 -3.0119 -1.9137 -1.9137 -1.2971 -1.2971 2.5431 2.5431 3.2116 3.2116 3.3184 3.3184 10.7910 10.7910 10.8562 10.8562 11.9023 11.9023 14.1374 14.1374 k = 0.5000 0.0156 0.5903 ( 4404 PWs) bands (ev): -15.6663 -15.6663 -13.8206 -13.8206 -3.0100 -3.0100 -1.9109 -1.9109 -1.2959 -1.2959 2.5428 2.5428 3.2082 3.2082 3.3145 3.3145 10.7913 10.7913 10.8574 10.8574 11.9114 11.9114 14.1417 14.1417 k = 0.5000 0.0234 0.5793 ( 4404 PWs) bands (ev): -15.6665 -15.6665 -13.8212 -13.8212 -3.0069 -3.0069 -1.9062 -1.9062 -1.2940 -1.2940 2.5422 2.5422 3.2026 3.2026 3.3081 3.3081 10.7903 10.7903 10.8608 10.8608 11.9263 11.9263 14.1485 14.1485 k = 0.5000 0.0312 0.5682 ( 4412 PWs) bands (ev): -15.6667 -15.6667 -13.8221 -13.8221 -3.0026 -3.0026 -1.8997 -1.8997 -1.2912 -1.2912 2.5414 2.5414 3.1946 3.1946 3.2992 3.2992 10.7864 10.7864 10.8682 10.8682 11.9472 11.9472 14.1573 14.1573 k = 0.5000 0.0390 0.5572 ( 4404 PWs) bands (ev): -15.6669 -15.6669 -13.8232 -13.8232 -2.9971 -2.9971 -1.8914 -1.8914 -1.2876 -1.2876 2.5404 2.5404 3.1845 3.1845 3.2879 3.2879 10.7786 10.7786 10.8805 10.8805 11.9738 11.9738 14.1673 14.1673 k = 0.5000 0.0468 0.5462 ( 4406 PWs) bands (ev): -15.6672 -15.6672 -13.8246 -13.8246 -2.9906 -2.9906 -1.8812 -1.8812 -1.2832 -1.2832 2.5393 2.5393 3.1722 3.1722 3.2742 3.2742 10.7669 10.7669 10.8978 10.8978 12.0061 12.0061 14.1771 14.1771 k = 0.5000 0.0546 0.5351 ( 4408 PWs) bands (ev): -15.6675 -15.6675 -13.8262 -13.8262 -2.9831 -2.9831 -1.8693 -1.8693 -1.2780 -1.2780 2.5379 2.5379 3.1578 3.1578 3.2582 3.2582 10.7517 10.7517 10.9198 10.9198 12.0437 12.0437 14.1842 14.1842 k = 0.5000 0.0624 0.5241 ( 4412 PWs) bands (ev): -15.6679 -15.6679 -13.8279 -13.8279 -2.9746 -2.9746 -1.8557 -1.8557 -1.2718 -1.2718 2.5363 2.5363 3.1413 3.1413 3.2400 3.2400 10.7333 10.7333 10.9461 10.9461 12.0867 12.0867 14.1851 14.1851 k = 0.5000 0.0702 0.5131 ( 4418 PWs) bands (ev): -15.6683 -15.6683 -13.8299 -13.8299 -2.9652 -2.9652 -1.8404 -1.8404 -1.2648 -1.2648 2.5345 2.5345 3.1228 3.1228 3.2197 3.2197 10.7121 10.7121 10.9766 10.9766 12.1347 12.1347 14.1742 14.1742 k = 0.5000 0.0780 0.5020 ( 4416 PWs) bands (ev): -15.6688 -15.6688 -13.8321 -13.8321 -2.9552 -2.9552 -1.8235 -1.8235 -1.2568 -1.2568 2.5326 2.5326 3.1024 3.1024 3.1974 3.1974 10.6882 10.6882 11.0111 11.0111 12.1874 12.1874 14.1446 14.1446 k = 0.5000 0.0858 0.4910 ( 4414 PWs) bands (ev): -15.6693 -15.6693 -13.8344 -13.8344 -2.9445 -2.9445 -1.8052 -1.8052 -1.2479 -1.2479 2.5306 2.5306 3.0803 3.0803 3.1731 3.1731 10.6619 10.6619 11.0494 11.0494 12.2447 12.2447 14.0911 14.0911 k = 0.5000 0.0936 0.4800 ( 4418 PWs) bands (ev): -15.6698 -15.6698 -13.8369 -13.8369 -2.9332 -2.9332 -1.7855 -1.7855 -1.2379 -1.2379 2.5284 2.5284 3.0565 3.0565 3.1471 3.1471 10.6334 10.6334 11.0914 11.0914 12.3063 12.3063 14.0148 14.0148 k = 0.5000 0.1014 0.4689 ( 4416 PWs) bands (ev): -15.6704 -15.6704 -13.8395 -13.8395 -2.9215 -2.9215 -1.7645 -1.7645 -1.2269 -1.2269 2.5261 2.5261 3.0312 3.0312 3.1195 3.1195 10.6028 10.6028 11.1370 11.1370 12.3718 12.3718 13.9220 13.9220 k = 0.5000 0.1092 0.4579 ( 4416 PWs) bands (ev): -15.6710 -15.6710 -13.8423 -13.8423 -2.9096 -2.9096 -1.7424 -1.7424 -1.2148 -1.2148 2.5236 2.5236 3.0047 3.0047 3.0902 3.0902 10.5703 10.5703 11.1861 11.1861 12.4409 12.4409 13.8202 13.8202 k = 0.5000 0.1170 0.4469 ( 4414 PWs) bands (ev): -15.6716 -15.6716 -13.8451 -13.8451 -2.8974 -2.8974 -1.7194 -1.7194 -1.2016 -1.2016 2.5211 2.5211 2.9769 2.9769 3.0595 3.0595 10.5361 10.5361 11.2387 11.2387 12.5133 12.5133 13.7149 13.7149 k = 0.5000 0.1248 0.4358 ( 4410 PWs) bands (ev): -15.6722 -15.6722 -13.8480 -13.8480 -2.8851 -2.8851 -1.6955 -1.6955 -1.1872 -1.1872 2.5185 2.5185 2.9482 2.9482 3.0276 3.0276 10.5004 10.5004 11.2945 11.2945 12.5885 12.5885 13.6098 13.6098 k = 0.5000 0.1326 0.4248 ( 4412 PWs) bands (ev): -15.6728 -15.6728 -13.8509 -13.8509 -2.8729 -2.8729 -1.6711 -1.6711 -1.1717 -1.1717 2.5158 2.5158 2.9188 2.9188 2.9945 2.9945 10.4634 10.4634 11.3534 11.3534 12.6663 12.6663 13.5074 13.5074 k = 0.5000 0.1404 0.4138 ( 4414 PWs) bands (ev): -15.6735 -15.6735 -13.8539 -13.8539 -2.8607 -2.8607 -1.6462 -1.6462 -1.1551 -1.1551 2.5131 2.5131 2.8889 2.8889 2.9604 2.9604 10.4254 10.4254 11.4153 11.4153 12.7460 12.7460 13.4089 13.4089 k = 0.5000 0.1482 0.4027 ( 4414 PWs) bands (ev): -15.6741 -15.6741 -13.8568 -13.8568 -2.8488 -2.8488 -1.6212 -1.6212 -1.1373 -1.1373 2.5104 2.5104 2.8586 2.8586 2.9255 2.9255 10.3866 10.3866 11.4799 11.4799 12.8273 12.8273 13.3153 13.3153 k = 0.5000 0.1560 0.3917 ( 4412 PWs) bands (ev): -15.6747 -15.6747 -13.8598 -13.8598 -2.8372 -2.8372 -1.5963 -1.5963 -1.1183 -1.1183 2.5076 2.5076 2.8283 2.8283 2.8899 2.8899 10.3474 10.3474 11.5471 11.5471 12.9093 12.9093 13.2273 13.2273 k = 0.5000 0.1638 0.3807 ( 4420 PWs) bands (ev): -15.6754 -15.6754 -13.8627 -13.8627 -2.8259 -2.8259 -1.5716 -1.5716 -1.0983 -1.0983 2.5048 2.5048 2.7982 2.7982 2.8540 2.8540 10.3081 10.3081 11.6165 11.6165 12.9909 12.9909 13.1458 13.1458 k = 0.5000 0.1716 0.3696 ( 4420 PWs) bands (ev): -15.6760 -15.6760 -13.8656 -13.8656 -2.8151 -2.8151 -1.5475 -1.5475 -1.0774 -1.0774 2.5020 2.5020 2.7685 2.7685 2.8180 2.8180 10.2690 10.2690 11.6878 11.6878 13.0511 13.0511 13.0914 13.0914 k = 0.5000 0.1794 0.3586 ( 4424 PWs) bands (ev): -15.6766 -15.6766 -13.8683 -13.8683 -2.8048 -2.8048 -1.5242 -1.5242 -1.0556 -1.0556 2.4992 2.4992 2.7394 2.7394 2.7821 2.7821 10.2304 10.2304 11.7607 11.7607 12.9930 12.9930 13.1601 13.1601 k = 0.5000 0.1872 0.3476 ( 4424 PWs) bands (ev): -15.6772 -15.6772 -13.8710 -13.8710 -2.7951 -2.7951 -1.5017 -1.5017 -1.0332 -1.0332 2.4964 2.4964 2.7111 2.7111 2.7466 2.7466 10.1926 10.1926 11.8349 11.8349 12.9288 12.9288 13.2389 13.2389 k = 0.5000 0.1951 0.3365 ( 4422 PWs) bands (ev): -15.6777 -15.6777 -13.8736 -13.8736 -2.7859 -2.7859 -1.4804 -1.4804 -1.0104 -1.0104 2.4935 2.4935 2.6840 2.6840 2.7119 2.7119 10.1561 10.1561 11.9097 11.9097 12.8697 12.8697 13.3157 13.3157 k = 0.5000 0.2029 0.3255 ( 4422 PWs) bands (ev): -15.6783 -15.6783 -13.8760 -13.8760 -2.7774 -2.7774 -1.4604 -1.4604 -0.9875 -0.9875 2.4906 2.4906 2.6581 2.6581 2.6783 2.6783 10.1211 10.1211 11.9846 11.9846 12.8161 12.8161 13.3890 13.3890 k = 0.5000 0.2107 0.3145 ( 4422 PWs) bands (ev): -15.6788 -15.6788 -13.8783 -13.8783 -2.7696 -2.7696 -1.4417 -1.4417 -0.9647 -0.9647 2.4875 2.4875 2.6337 2.6337 2.6463 2.6463 10.0880 10.0880 12.0589 12.0589 12.7679 12.7679 13.4576 13.4576 k = 0.5000 0.2185 0.3034 ( 4414 PWs) bands (ev): -15.6792 -15.6792 -13.8804 -13.8804 -2.7625 -2.7625 -1.4246 -1.4246 -0.9425 -0.9425 2.4842 2.4842 2.6108 2.6108 2.6165 2.6165 10.0570 10.0570 12.1318 12.1318 12.7251 12.7251 13.5205 13.5205 k = 0.5000 0.2263 0.2924 ( 4414 PWs) bands (ev): -15.6797 -15.6797 -13.8823 -13.8823 -2.7561 -2.7561 -1.4091 -1.4091 -0.9213 -0.9213 2.4804 2.4804 2.5874 2.5874 2.5918 2.5918 10.0286 10.0286 12.2024 12.2024 12.6876 12.6876 13.5766 13.5766 k = 0.5000 0.2341 0.2814 ( 4418 PWs) bands (ev): -15.6800 -15.6800 -13.8841 -13.8841 -2.7504 -2.7504 -1.3953 -1.3953 -0.9013 -0.9013 2.4760 2.4760 2.5634 2.5634 2.5728 2.5728 10.0028 10.0028 12.2694 12.2694 12.6553 12.6553 13.6251 13.6251 k = 0.5000 0.2419 0.2703 ( 4420 PWs) bands (ev): -15.6804 -15.6804 -13.8856 -13.8856 -2.7455 -2.7455 -1.3832 -1.3832 -0.8830 -0.8830 2.4707 2.4707 2.5426 2.5426 2.5567 2.5567 9.9800 9.9800 12.3313 12.3313 12.6285 12.6285 13.6655 13.6655 k = 0.5000 0.2497 0.2593 ( 4428 PWs) bands (ev): -15.6807 -15.6807 -13.8869 -13.8869 -2.7413 -2.7413 -1.3729 -1.3729 -0.8668 -0.8668 2.4641 2.4641 2.5259 2.5259 2.5433 2.5433 9.9603 9.9603 12.3864 12.3864 12.6072 12.6072 13.6976 13.6976 k = 0.5000 0.2575 0.2483 ( 4432 PWs) bands (ev): -15.6809 -15.6809 -13.8880 -13.8880 -2.7378 -2.7378 -1.3644 -1.3644 -0.8530 -0.8530 2.4567 2.4567 2.5134 2.5134 2.5326 2.5326 9.9440 9.9440 12.4324 12.4324 12.5923 12.5923 13.7218 13.7218 k = 0.5000 0.2653 0.2372 ( 4430 PWs) bands (ev): -15.6811 -15.6811 -13.8889 -13.8889 -2.7352 -2.7352 -1.3577 -1.3577 -0.8419 -0.8419 2.4492 2.4492 2.5045 2.5045 2.5246 2.5246 9.9312 9.9312 12.4666 12.4666 12.5847 12.5847 13.7388 13.7388 k = 0.5000 0.2731 0.2262 ( 4428 PWs) bands (ev): -15.6812 -15.6812 -13.8895 -13.8895 -2.7333 -2.7333 -1.3530 -1.3530 -0.8339 -0.8339 2.4429 2.4429 2.4986 2.4986 2.5193 2.5193 9.9219 9.9219 12.4871 12.4871 12.5846 12.5846 13.7499 13.7499 k = 0.5000 0.2809 0.2152 ( 4438 PWs) bands (ev): -15.6813 -15.6813 -13.8899 -13.8899 -2.7321 -2.7321 -1.3501 -1.3501 -0.8289 -0.8289 2.4387 2.4387 2.4952 2.4952 2.5163 2.5163 9.9164 9.9164 12.4962 12.4962 12.5883 12.5883 13.7559 13.7559 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -15.6813 -15.6813 -13.8900 -13.8900 -2.7317 -2.7317 -1.3492 -1.3492 -0.8273 -0.8273 2.4372 2.4372 2.4940 2.4940 2.5153 2.5153 9.9145 9.9145 12.4985 12.4985 12.5904 12.5904 13.7578 13.7578 k = 0.5000 0.2887 0.2041 ( 4446 PWs) bands (ev): -15.6813 -15.6813 -13.8900 -13.8900 -2.7317 -2.7317 -1.3492 -1.3492 -0.8273 -0.8273 2.4372 2.4372 2.4940 2.4940 2.5153 2.5153 9.9145 9.9145 12.4985 12.4985 12.5904 12.5904 13.7578 13.7578 k = 0.4962 0.2865 0.2165 ( 4440 PWs) bands (ev): -15.6813 -15.6813 -13.8899 -13.8899 -2.7321 -2.7321 -1.3501 -1.3501 -0.8288 -0.8288 2.4386 2.4386 2.4951 2.4951 2.5162 2.5162 9.9162 9.9162 12.4963 12.4963 12.5884 12.5884 13.7560 13.7560 k = 0.4924 0.2843 0.2289 ( 4430 PWs) bands (ev): -15.6812 -15.6812 -13.8895 -13.8895 -2.7332 -2.7332 -1.3528 -1.3528 -0.8335 -0.8335 2.4426 2.4426 2.4983 2.4983 2.5191 2.5191 9.9215 9.9215 12.4879 12.4879 12.5847 12.5847 13.7503 13.7503 k = 0.4886 0.2821 0.2412 ( 4430 PWs) bands (ev): -15.6811 -15.6811 -13.8889 -13.8889 -2.7350 -2.7350 -1.3573 -1.3573 -0.8411 -0.8411 2.4487 2.4487 2.5036 2.5036 2.5243 2.5243 9.9302 9.9302 12.4689 12.4689 12.5844 12.5844 13.7400 13.7400 k = 0.4848 0.2799 0.2536 ( 4432 PWs) bands (ev): -15.6809 -15.6809 -13.8881 -13.8881 -2.7375 -2.7375 -1.3635 -1.3635 -0.8516 -0.8516 2.4562 2.4562 2.5107 2.5107 2.5326 2.5326 9.9424 9.9424 12.4373 12.4373 12.5908 12.5908 13.7241 13.7241 k = 0.4811 0.2777 0.2660 ( 4430 PWs) bands (ev): -15.6807 -15.6807 -13.8871 -13.8871 -2.7407 -2.7407 -1.3715 -1.3715 -0.8647 -0.8647 2.4646 2.4646 2.5187 2.5187 2.5451 2.5451 9.9577 9.9577 12.3943 12.3943 12.6041 12.6041 13.7015 13.7015 k = 0.4773 0.2756 0.2784 ( 4422 PWs) bands (ev): -15.6804 -15.6804 -13.8859 -13.8859 -2.7447 -2.7447 -1.3812 -1.3812 -0.8801 -0.8801 2.4734 2.4734 2.5273 2.5273 2.5625 2.5625 9.9763 9.9763 12.3426 12.3426 12.6232 12.6232 13.6716 13.6716 k = 0.4735 0.2734 0.2907 ( 4420 PWs) bands (ev): -15.6801 -15.6801 -13.8844 -13.8844 -2.7493 -2.7493 -1.3926 -1.3926 -0.8975 -0.8975 2.4823 2.4823 2.5364 2.5364 2.5845 2.5845 9.9977 9.9977 12.2847 12.2847 12.6473 12.6473 13.6338 13.6338 k = 0.4697 0.2712 0.3031 ( 4416 PWs) bands (ev): -15.6797 -15.6797 -13.8828 -13.8828 -2.7547 -2.7547 -1.4056 -1.4056 -0.9166 -0.9166 2.4915 2.4915 2.5462 2.5462 2.6105 2.6105 10.0218 10.0218 12.2223 12.2223 12.6760 12.6760 13.5882 13.5882 k = 0.4659 0.2690 0.3155 ( 4414 PWs) bands (ev): -15.6793 -15.6793 -13.8809 -13.8809 -2.7608 -2.7608 -1.4201 -1.4201 -0.9372 -0.9372 2.5010 2.5010 2.5568 2.5568 2.6398 2.6398 10.0483 10.0483 12.1572 12.1572 12.7090 12.7090 13.5352 13.5352 k = 0.4621 0.2668 0.3278 ( 4419 PWs) bands (ev): -15.6789 -15.6789 -13.8789 -13.8789 -2.7675 -2.7675 -1.4361 -1.4361 -0.9587 -0.9587 2.5110 2.5110 2.5682 2.5682 2.6718 2.6718 10.0767 10.0767 12.0907 12.0907 12.7462 12.7462 13.4755 13.4755 k = 0.4583 0.2646 0.3402 ( 4425 PWs) bands (ev): -15.6784 -15.6784 -13.8768 -13.8768 -2.7750 -2.7750 -1.4534 -1.4534 -0.9811 -0.9811 2.5214 2.5214 2.5805 2.5805 2.7061 2.7061 10.1066 10.1066 12.0244 12.0244 12.7874 12.7874 13.4099 13.4099 k = 0.4545 0.2624 0.3526 ( 4425 PWs) bands (ev): -15.6779 -15.6779 -13.8744 -13.8744 -2.7831 -2.7831 -1.4720 -1.4720 -1.0038 -1.0038 2.5322 2.5322 2.5935 2.5935 2.7420 2.7420 10.1372 10.1372 11.9594 11.9594 12.8325 12.8325 13.3394 13.3394 k = 0.4508 0.2602 0.3649 ( 4428 PWs) bands (ev): -15.6774 -15.6774 -13.8720 -13.8720 -2.7918 -2.7918 -1.4916 -1.4916 -1.0267 -1.0267 2.5436 2.5436 2.6072 2.6072 2.7791 2.7791 10.1680 10.1680 11.8971 11.8971 12.8816 12.8816 13.2649 13.2649 k = 0.4470 0.2581 0.3773 ( 4429 PWs) bands (ev): -15.6769 -15.6769 -13.8694 -13.8694 -2.8012 -2.8012 -1.5120 -1.5120 -1.0496 -1.0496 2.5555 2.5555 2.6217 2.6217 2.8170 2.8170 10.1978 10.1978 11.8388 11.8388 12.9343 12.9343 13.1875 13.1875 k = 0.4432 0.2559 0.3897 ( 4423 PWs) bands (ev): -15.6763 -15.6763 -13.8667 -13.8667 -2.8112 -2.8112 -1.5332 -1.5332 -1.0722 -1.0722 2.5678 2.5678 2.6367 2.6367 2.8554 2.8554 10.2257 10.2257 11.7859 11.7859 12.9896 12.9896 13.1092 13.1092 k = 0.4394 0.2537 0.4021 ( 4416 PWs) bands (ev): -15.6757 -15.6757 -13.8640 -13.8640 -2.8217 -2.8217 -1.5548 -1.5548 -1.0944 -1.0944 2.5805 2.5805 2.6523 2.6523 2.8939 2.8939 10.2504 10.2504 11.7400 11.7400 13.0145 13.0145 13.0636 13.0636 k = 0.4356 0.2515 0.4144 ( 4414 PWs) bands (ev): -15.6751 -15.6751 -13.8612 -13.8612 -2.8327 -2.8327 -1.5766 -1.5766 -1.1161 -1.1161 2.5936 2.5936 2.6684 2.6684 2.9320 2.9320 10.2704 10.2704 11.7024 11.7024 12.9395 12.9395 13.1207 13.1207 k = 0.4318 0.2493 0.4268 ( 4408 PWs) bands (ev): -15.6746 -15.6746 -13.8583 -13.8583 -2.8442 -2.8442 -1.5986 -1.5986 -1.1371 -1.1371 2.6070 2.6070 2.6848 2.6848 2.9696 2.9696 10.2846 10.2846 11.6747 11.6747 12.8576 12.8576 13.1882 13.1882 k = 0.4280 0.2471 0.4392 ( 4413 PWs) bands (ev): -15.6740 -15.6740 -13.8554 -13.8554 -2.8561 -2.8561 -1.6203 -1.6203 -1.1574 -1.1574 2.6207 2.6207 2.7016 2.7016 3.0063 3.0063 10.2916 10.2916 11.6580 11.6580 12.7755 12.7755 13.2600 13.2600 k = 0.4242 0.2449 0.4515 ( 4413 PWs) bands (ev): -15.6734 -15.6734 -13.8524 -13.8524 -2.8683 -2.8683 -1.6416 -1.6416 -1.1769 -1.1769 2.6346 2.6346 2.7187 2.7187 3.0418 3.0418 10.2906 10.2906 11.6532 11.6532 12.6940 12.6940 13.3355 13.3355 k = 0.4205 0.2427 0.4639 ( 4421 PWs) bands (ev): -15.6729 -15.6729 -13.8495 -13.8495 -2.8808 -2.8808 -1.6624 -1.6624 -1.1955 -1.1955 2.6487 2.6487 2.7359 2.7359 3.0759 3.0759 10.2813 10.2813 11.6605 11.6605 12.6136 12.6136 13.4147 13.4147 k = 0.4167 0.2406 0.4763 ( 4420 PWs) bands (ev): -15.6724 -15.6724 -13.8466 -13.8466 -2.8935 -2.8935 -1.6824 -1.6824 -1.2133 -1.2133 2.6629 2.6629 2.7532 2.7532 3.1084 3.1084 10.2637 10.2637 11.6794 11.6794 12.5347 12.5347 13.4973 13.4973 k = 0.4129 0.2384 0.4887 ( 4421 PWs) bands (ev): -15.6719 -15.6719 -13.8437 -13.8437 -2.9062 -2.9062 -1.7015 -1.7015 -1.2303 -1.2303 2.6772 2.6772 2.7706 2.7706 3.1392 3.1392 10.2386 10.2386 11.7092 11.7092 12.4577 12.4577 13.5833 13.5833 k = 0.4091 0.2362 0.5010 ( 4423 PWs) bands (ev): -15.6714 -15.6714 -13.8409 -13.8409 -2.9188 -2.9188 -1.7196 -1.7196 -1.2463 -1.2463 2.6915 2.6915 2.7880 2.7880 3.1679 3.1679 10.2069 10.2069 11.7485 11.7485 12.3829 12.3829 13.6724 13.6724 k = 0.4053 0.2340 0.5134 ( 4420 PWs) bands (ev): -15.6711 -15.6711 -13.8381 -13.8381 -2.9314 -2.9314 -1.7365 -1.7365 -1.2614 -1.2614 2.7058 2.7058 2.8053 2.8053 3.1944 3.1944 10.1699 10.1699 11.7958 11.7958 12.3106 12.3106 13.7647 13.7647 k = 0.4015 0.2318 0.5258 ( 4418 PWs) bands (ev): -15.6707 -15.6707 -13.8355 -13.8355 -2.9436 -2.9436 -1.7521 -1.7521 -1.2755 -1.2755 2.7200 2.7200 2.8226 2.8226 3.2186 3.2186 10.1285 10.1285 11.8493 11.8493 12.2411 12.2411 13.8598 13.8598 k = 0.3977 0.2296 0.5381 ( 4419 PWs) bands (ev): -15.6705 -15.6705 -13.8329 -13.8329 -2.9555 -2.9555 -1.7664 -1.7664 -1.2887 -1.2887 2.7342 2.7342 2.8396 2.8396 3.2405 3.2405 10.0841 10.0841 11.9070 11.9070 12.1750 12.1750 13.9576 13.9576 k = 0.3939 0.2274 0.5505 ( 4417 PWs) bands (ev): -15.6703 -15.6703 -13.8304 -13.8304 -2.9669 -2.9669 -1.7793 -1.7793 -1.3009 -1.3009 2.7481 2.7481 2.8564 2.8564 3.2598 3.2598 10.0375 10.0375 11.9658 11.9658 12.1142 12.1142 14.0578 14.0578 k = 0.3902 0.2253 0.5629 ( 4415 PWs) bands (ev): -15.6702 -15.6702 -13.8281 -13.8281 -2.9777 -2.9777 -1.7908 -1.7908 -1.3121 -1.3121 2.7619 2.7619 2.8730 2.8730 3.2764 3.2764 9.9896 9.9896 12.0072 12.0072 12.0760 12.0760 14.1601 14.1601 k = 0.3864 0.2231 0.5753 ( 4413 PWs) bands (ev): -15.6702 -15.6702 -13.8258 -13.8258 -2.9877 -2.9877 -1.8008 -1.8008 -1.3223 -1.3223 2.7755 2.7755 2.8892 2.8892 3.2905 3.2905 9.9411 9.9411 11.9761 11.9761 12.1142 12.1142 14.2641 14.2641 k = 0.3826 0.2209 0.5876 ( 4415 PWs) bands (ev): -15.6702 -15.6702 -13.8238 -13.8238 -2.9969 -2.9969 -1.8093 -1.8093 -1.3316 -1.3316 2.7888 2.7888 2.9052 2.9052 3.3017 3.3017 9.8926 9.8926 11.9246 11.9246 12.1756 12.1756 14.3690 14.3690 k = 0.3788 0.2187 0.6000 ( 4411 PWs) bands (ev): -15.6704 -15.6704 -13.8218 -13.8218 -3.0051 -3.0051 -1.8163 -1.8163 -1.3398 -1.3398 2.8018 2.8018 2.9207 2.9207 3.3103 3.3103 9.8445 9.8445 11.8734 11.8734 12.2388 12.2388 14.4729 14.4729 k = 0.3750 0.2165 0.6124 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.6250-0.0722 0.4082 ( 4420 PWs) bands (ev): -15.6708 -15.6708 -13.8200 -13.8200 -3.0122 -3.0122 -1.8219 -1.8219 -1.3469 -1.3469 2.8145 2.8145 2.9358 2.9358 3.3161 3.3161 9.7974 9.7974 11.8243 11.8243 12.3009 12.3009 14.5557 14.5557 k = 0.6184-0.0836 0.4082 ( 4400 PWs) bands (ev): -15.6715 -15.6715 -13.8171 -13.8171 -3.0235 -3.0235 -1.8300 -1.8300 -1.3580 -1.3580 2.8361 2.8361 2.9616 2.9616 3.3236 3.3236 9.7171 9.7171 11.7413 11.7413 12.4086 12.4086 14.6055 14.6055 k = 0.6118-0.0950 0.4082 ( 4400 PWs) bands (ev): -15.6723 -15.6723 -13.8141 -13.8141 -3.0344 -3.0344 -1.8377 -1.8377 -1.3681 -1.3681 2.8575 2.8575 2.9871 2.9871 3.3309 3.3309 9.6384 9.6384 11.6593 11.6593 12.5190 12.5190 14.6434 14.6434 k = 0.6053-0.1064 0.4082 ( 4396 PWs) bands (ev): -15.6732 -15.6732 -13.8112 -13.8112 -3.0448 -3.0448 -1.8449 -1.8449 -1.3772 -1.3772 2.8785 2.8785 3.0121 3.0121 3.3379 3.3379 9.5618 9.5618 11.5791 11.5791 12.6319 12.6319 14.6782 14.6782 k = 0.5987-0.1177 0.4082 ( 4392 PWs) bands (ev): -15.6742 -15.6742 -13.8084 -13.8084 -3.0549 -3.0549 -1.8517 -1.8517 -1.3853 -1.3853 2.8989 2.8989 3.0366 3.0366 3.3446 3.3446 9.4875 9.4875 11.5013 11.5013 12.7470 12.7470 14.7120 14.7120 k = 0.5921-0.1291 0.4082 ( 4400 PWs) bands (ev): -15.6753 -15.6753 -13.8056 -13.8056 -3.0644 -3.0644 -1.8582 -1.8582 -1.3924 -1.3924 2.9187 2.9187 3.0603 3.0603 3.3510 3.3510 9.4159 9.4159 11.4266 11.4266 12.8640 12.8640 14.7453 14.7453 k = 0.5855-0.1405 0.4082 ( 4400 PWs) bands (ev): -15.6763 -15.6763 -13.8029 -13.8029 -3.0734 -3.0734 -1.8642 -1.8642 -1.3986 -1.3986 2.9377 2.9377 3.0831 3.0831 3.3571 3.3571 9.3475 9.3475 11.3555 11.3555 12.9827 12.9827 14.7781 14.7781 k = 0.5789-0.1519 0.4082 ( 4400 PWs) bands (ev): -15.6774 -15.6774 -13.8004 -13.8004 -3.0819 -3.0819 -1.8700 -1.8700 -1.4038 -1.4038 2.9558 2.9558 3.1049 3.1049 3.3628 3.3628 9.2825 9.2825 11.2884 11.2884 13.1028 13.1028 14.8102 14.8102 k = 0.5724-0.1633 0.4082 ( 4400 PWs) bands (ev): -15.6784 -15.6784 -13.7979 -13.7979 -3.0898 -3.0898 -1.8753 -1.8753 -1.4083 -1.4083 2.9729 2.9729 3.1256 3.1256 3.3682 3.3682 9.2213 9.2213 11.2255 11.2255 13.2239 13.2239 14.8416 14.8416 k = 0.5658-0.1747 0.4082 ( 4400 PWs) bands (ev): -15.6794 -15.6794 -13.7957 -13.7957 -3.0972 -3.0972 -1.8803 -1.8803 -1.4120 -1.4120 2.9888 2.9888 3.1451 3.1451 3.3733 3.3733 9.1643 9.1643 11.1673 11.1673 13.3455 13.3455 14.8719 14.8719 k = 0.5592-0.1861 0.4082 ( 4396 PWs) bands (ev): -15.6804 -15.6804 -13.7936 -13.7936 -3.1039 -3.1039 -1.8850 -1.8850 -1.4150 -1.4150 3.0035 3.0035 3.1631 3.1631 3.3779 3.3779 9.1117 9.1117 11.1139 11.1139 13.4670 13.4670 14.9010 14.9010 k = 0.5526-0.1975 0.4082 ( 4392 PWs) bands (ev): -15.6813 -15.6813 -13.7917 -13.7917 -3.1100 -3.1100 -1.8892 -1.8892 -1.4175 -1.4175 3.0169 3.0169 3.1796 3.1796 3.3821 3.3821 9.0638 9.0638 11.0656 11.0656 13.5875 13.5875 14.9283 14.9283 k = 0.5461-0.2089 0.4082 ( 4400 PWs) bands (ev): -15.6821 -15.6821 -13.7899 -13.7899 -3.1154 -3.1154 -1.8930 -1.8930 -1.4194 -1.4194 3.0289 3.0289 3.1945 3.1945 3.3859 3.3859 9.0209 9.0209 11.0226 11.0226 13.7060 13.7060 14.9536 14.9536 k = 0.5395-0.2203 0.4082 ( 4404 PWs) bands (ev): -15.6829 -15.6829 -13.7884 -13.7884 -3.1202 -3.1202 -1.8964 -1.8964 -1.4209 -1.4209 3.0394 3.0394 3.2077 3.2077 3.3893 3.3893 8.9832 8.9832 10.9850 10.9850 13.8209 13.8209 14.9765 14.9765 k = 0.5329-0.2317 0.4082 ( 4406 PWs) bands (ev): -15.6835 -15.6835 -13.7871 -13.7871 -3.1242 -3.1242 -1.8993 -1.8993 -1.4220 -1.4220 3.0484 3.0484 3.2190 3.2190 3.3922 3.3922 8.9510 8.9510 10.9530 10.9530 13.9300 13.9300 14.9966 14.9966 k = 0.5263-0.2431 0.4082 ( 4406 PWs) bands (ev): -15.6841 -15.6841 -13.7861 -13.7861 -3.1275 -3.1275 -1.9016 -1.9016 -1.4228 -1.4228 3.0558 3.0558 3.2284 3.2284 3.3945 3.3945 8.9243 8.9243 10.9266 10.9266 14.0305 14.0305 15.0134 15.0134 k = 0.5197-0.2545 0.4082 ( 4406 PWs) bands (ev): -15.6845 -15.6845 -13.7852 -13.7852 -3.1302 -3.1302 -1.9035 -1.9035 -1.4234 -1.4234 3.0616 3.0616 3.2357 3.2357 3.3964 3.3964 8.9034 8.9034 10.9060 10.9060 14.1180 14.1181 15.0267 15.0267 k = 0.5132-0.2659 0.4082 ( 4402 PWs) bands (ev): -15.6848 -15.6848 -13.7846 -13.7846 -3.1320 -3.1320 -1.9049 -1.9049 -1.4238 -1.4238 3.0658 3.0658 3.2410 3.2410 3.3978 3.3978 8.8884 8.8884 10.8913 10.8913 14.1874 14.1874 15.0362 15.0362 k = 0.5066-0.2773 0.4082 ( 4408 PWs) bands (ev): -15.6850 -15.6850 -13.7842 -13.7842 -3.1331 -3.1331 -1.9057 -1.9057 -1.4240 -1.4240 3.0683 3.0683 3.2442 3.2442 3.3986 3.3986 8.8794 8.8794 10.8824 10.8824 14.2326 14.2326 15.0419 15.0419 k = 0.5000-0.2887 0.4082 ( 4432 PWs) bands (ev): -15.6851 -15.6851 -13.7841 -13.7841 -3.1335 -3.1335 -1.9060 -1.9060 -1.4240 -1.4240 3.0691 3.0691 3.2453 3.2453 3.3989 3.3989 8.8764 8.8764 10.8795 10.8795 14.2483 14.2483 15.0437 15.0437 Writing output data file CsF.save init_run : 0.18s CPU 0.35s WALL ( 1 calls) electrons : 79.22s CPU 80.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 79.22s CPU 80.93s 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 : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 352 calls) cegterg : 72.72s CPU 73.76s WALL ( 510 calls) Called by sum_band: Called by *egterg: h_psi : 49.96s CPU 50.85s WALL ( 8425 calls) s_psi : 0.66s CPU 0.73s WALL ( 8425 calls) g_psi : 0.14s CPU 0.14s WALL ( 7563 calls) cdiaghg : 20.40s CPU 20.70s WALL ( 7915 calls) cegterg:over : 1.88s CPU 1.97s WALL ( 7563 calls) cegterg:upda : 1.92s CPU 1.81s WALL ( 7563 calls) cegterg:last : 1.01s CPU 1.06s WALL ( 1510 calls) cdiaghg:chol : 1.09s CPU 1.12s WALL ( 7915 calls) cdiaghg:inve : 0.32s CPU 0.36s WALL ( 7915 calls) cdiaghg:para : 1.31s CPU 1.36s WALL ( 15830 calls) Called by h_psi: h_psi:vloc : 46.02s CPU 46.78s WALL ( 8425 calls) h_psi:vnl : 3.91s CPU 4.00s WALL ( 8425 calls) add_vuspsi : 2.52s CPU 2.50s WALL ( 8425 calls) General routines calbec : 1.37s CPU 1.48s WALL ( 8425 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 43.95s CPU 44.56s WALL ( 421076 calls) davcio : 0.14s CPU 0.13s WALL ( 704 calls) Parallel routines fft_scatter : 14.36s CPU 14.32s WALL ( 421091 calls) PWSCF : 1m27.69s CPU 1m48.26s WALL This run was terminated on: 17:40:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=