Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17: 4 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: ./SrS.save/ 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 32 20 5 734 344 55 Max 33 21 6 739 358 59 Sum 1159 721 211 26469 12627 2085 bravais-lattice index = 14 lattice parameter (alat) = 8.0439 a.u. unit-cell volume = 368.0296 (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 = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.043886 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028571 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028571 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028571 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028571 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586957 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195313), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820313), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945313 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789063 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 735) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SrS.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.3 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.5 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.9 secs Computing kpt #: 18 total cpu time spent up to now is 6.0 secs Computing kpt #: 19 total cpu time spent up to now is 6.1 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.3 secs Computing kpt #: 22 total cpu time spent up to now is 6.4 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.2 secs Computing kpt #: 30 total cpu time spent up to now is 7.3 secs Computing kpt #: 31 total cpu time spent up to now is 7.5 secs Computing kpt #: 32 total cpu time spent up to now is 7.6 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 7.8 secs Computing kpt #: 35 total cpu time spent up to now is 8.0 secs Computing kpt #: 36 total cpu time spent up to now is 8.1 secs Computing kpt #: 37 total cpu time spent up to now is 8.2 secs Computing kpt #: 38 total cpu time spent up to now is 8.4 secs Computing kpt #: 39 total cpu time spent up to now is 8.5 secs Computing kpt #: 40 total cpu time spent up to now is 8.6 secs Computing kpt #: 41 total cpu time spent up to now is 8.7 secs Computing kpt #: 42 total cpu time spent up to now is 8.9 secs Computing kpt #: 43 total cpu time spent up to now is 9.1 secs Computing kpt #: 44 total cpu time spent up to now is 9.3 secs Computing kpt #: 45 total cpu time spent up to now is 9.5 secs Computing kpt #: 46 total cpu time spent up to now is 9.6 secs Computing kpt #: 47 total cpu time spent up to now is 9.7 secs Computing kpt #: 48 total cpu time spent up to now is 9.8 secs Computing kpt #: 49 total cpu time spent up to now is 10.0 secs Computing kpt #: 50 total cpu time spent up to now is 10.1 secs Computing kpt #: 51 total cpu time spent up to now is 10.2 secs Computing kpt #: 52 total cpu time spent up to now is 10.3 secs Computing kpt #: 53 total cpu time spent up to now is 10.4 secs Computing kpt #: 54 total cpu time spent up to now is 10.5 secs Computing kpt #: 55 total cpu time spent up to now is 10.6 secs Computing kpt #: 56 total cpu time spent up to now is 10.7 secs Computing kpt #: 57 total cpu 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Computing kpt #: 73 total cpu time spent up to now is 12.6 secs Computing kpt #: 74 total cpu time spent up to now is 12.7 secs Computing kpt #: 75 total cpu time spent up to now is 12.8 secs Computing kpt #: 76 total cpu time spent up to now is 13.0 secs Computing kpt #: 77 total cpu time spent up to now is 13.1 secs Computing kpt #: 78 total cpu time spent up to now is 13.2 secs Computing kpt #: 79 total cpu time spent up to now is 13.3 secs Computing kpt #: 80 total cpu time spent up to now is 13.4 secs Computing kpt #: 81 total cpu time spent up to now is 13.5 secs Computing kpt #: 82 total cpu time spent up to now is 13.6 secs Computing kpt #: 83 total cpu time spent up to now is 13.7 secs Computing kpt #: 84 total cpu time spent up to now is 13.8 secs Computing kpt #: 85 total cpu time spent up to now is 13.9 secs Computing kpt #: 86 total cpu time spent up to now is 14.0 secs Computing kpt #: 87 total cpu time spent up to now is 14.1 secs Computing kpt #: 88 total cpu time spent up to now is 14.2 secs Computing kpt #: 89 total cpu time spent up to now is 14.3 secs Computing kpt #: 90 total cpu time spent up to now is 14.4 secs Computing kpt #: 91 total cpu time spent up to now is 14.5 secs Computing kpt #: 92 total cpu time spent up to now is 14.6 secs Computing kpt #: 93 total cpu time spent up to now is 14.7 secs Computing kpt #: 94 total cpu time spent up to now is 14.8 secs Computing kpt #: 95 total cpu time spent up to now is 14.9 secs Computing kpt #: 96 total cpu time spent up to now is 15.7 secs Computing kpt #: 97 total cpu time spent up to now is 15.8 secs Computing kpt #: 98 total cpu time spent up to now is 15.9 secs Computing kpt #: 99 total cpu time spent up to now is 16.0 secs Computing kpt #: 100 total cpu time spent up to now is 16.1 secs Computing kpt #: 101 total cpu time spent up to now is 16.2 secs Computing kpt #: 102 total cpu time spent up to now is 16.4 secs Computing kpt #: 103 total cpu time spent up to now is 16.5 secs Computing kpt #: 104 total cpu time spent up to now is 16.6 secs Computing kpt #: 105 total cpu time spent up to now is 16.7 secs Computing kpt #: 106 total cpu time spent up to now is 16.8 secs Computing kpt #: 107 total cpu time spent up to now is 16.9 secs Computing kpt #: 108 total cpu time spent up to now is 17.1 secs Computing kpt #: 109 total cpu time spent up to now is 17.2 secs Computing kpt #: 110 total cpu time spent up to now is 17.3 secs Computing kpt #: 111 total cpu time spent up to now is 17.4 secs Computing kpt #: 112 total cpu time spent up to now is 17.5 secs Computing kpt #: 113 total cpu time spent up to now is 17.6 secs Computing kpt #: 114 total cpu time spent up to now is 17.7 secs Computing kpt #: 115 total cpu time spent up to now is 17.9 secs Computing kpt #: 116 total cpu time spent up to now is 18.0 secs Computing kpt #: 117 total cpu time spent up to now is 18.1 secs Computing kpt #: 118 total cpu time spent up to now is 18.2 secs Computing kpt #: 119 total cpu time 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secs Computing kpt #: 135 total cpu time spent up to now is 20.2 secs Computing kpt #: 136 total cpu time spent up to now is 20.3 secs Computing kpt #: 137 total cpu time spent up to now is 20.4 secs Computing kpt #: 138 total cpu time spent up to now is 20.5 secs Computing kpt #: 139 total cpu time spent up to now is 20.6 secs Computing kpt #: 140 total cpu time spent up to now is 20.7 secs Computing kpt #: 141 total cpu time spent up to now is 20.8 secs Computing kpt #: 142 total cpu time spent up to now is 20.9 secs Computing kpt #: 143 total cpu time spent up to now is 21.0 secs Computing kpt #: 144 total cpu time spent up to now is 21.2 secs Computing kpt #: 145 total cpu time spent up to now is 21.3 secs Computing kpt #: 146 total cpu time spent up to now is 21.4 secs Computing kpt #: 147 total cpu time spent up to now is 21.5 secs Computing kpt #: 148 total cpu time spent up to now is 21.6 secs Computing kpt #: 149 total cpu time spent up to now is 21.7 secs Computing kpt #: 150 total cpu time spent up to now is 21.8 secs Computing kpt #: 151 total cpu time spent up to now is 21.9 secs Computing kpt #: 152 total cpu time spent up to now is 22.0 secs Computing kpt #: 153 total cpu time spent up to now is 22.2 secs Computing kpt #: 154 total cpu time spent up to now is 22.3 secs Computing kpt #: 155 total cpu time spent up to now is 22.4 secs Computing kpt #: 156 total cpu time spent up to now is 22.5 secs Computing kpt #: 157 total cpu time spent up to now is 22.6 secs Computing kpt #: 158 total cpu time spent up to now is 22.7 secs Computing kpt #: 159 total cpu time spent up to now is 22.8 secs Computing kpt #: 160 total cpu time spent up to now is 22.9 secs Computing kpt #: 161 total cpu time spent up to now is 23.0 secs Computing kpt #: 162 total cpu time spent up to now is 23.1 secs Computing kpt #: 163 total cpu time spent up to now is 23.2 secs Computing kpt #: 164 total cpu time spent up to now is 23.4 secs Computing kpt #: 165 total cpu time spent up 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Computing kpt #: 181 total cpu time spent up to now is 25.2 secs Computing kpt #: 182 total cpu time spent up to now is 25.3 secs Computing kpt #: 183 total cpu time spent up to now is 25.4 secs Computing kpt #: 184 total cpu time spent up to now is 25.5 secs Computing kpt #: 185 total cpu time spent up to now is 25.7 secs Computing kpt #: 186 total cpu time spent up to now is 25.8 secs Computing kpt #: 187 total cpu time spent up to now is 25.9 secs Computing kpt #: 188 total cpu time spent up to now is 26.0 secs Computing kpt #: 189 total cpu time spent up to now is 26.1 secs Computing kpt #: 190 total cpu time spent up to now is 26.2 secs Computing kpt #: 191 total cpu time spent up to now is 26.3 secs Computing kpt #: 192 total cpu time spent up to now is 26.4 secs Computing kpt #: 193 total cpu time spent up to now is 26.6 secs Computing kpt #: 194 total cpu time spent up to now is 26.7 secs Computing kpt #: 195 total cpu time spent up to now is 26.8 secs Computing kpt #: 196 total cpu time spent up to now is 26.9 secs Computing kpt #: 197 total cpu time spent up to now is 27.0 secs Computing kpt #: 198 total cpu time spent up to now is 27.1 secs Computing kpt #: 199 total cpu time spent up to now is 27.2 secs Computing kpt #: 200 total cpu time spent up to now is 27.3 secs Computing kpt #: 201 total cpu time spent up to now is 27.5 secs Computing kpt #: 202 total cpu time spent up to now is 27.6 secs Computing kpt #: 203 total cpu time spent up to now is 27.7 secs Computing kpt #: 204 total cpu time spent up to now is 27.8 secs Computing kpt #: 205 total cpu time spent up to now is 27.9 secs Computing kpt #: 206 total cpu time spent up to now is 28.0 secs Computing kpt #: 207 total cpu time spent up to now is 28.1 secs Computing kpt #: 208 total cpu time spent up to now is 28.3 secs Computing kpt #: 209 total cpu time spent up to now is 28.4 secs Computing kpt #: 210 total cpu time spent up to now is 28.5 secs Computing kpt #: 211 total cpu time spent up to now is 28.6 secs Computing kpt #: 212 total cpu time spent up to now is 28.7 secs Computing kpt #: 213 total cpu time spent up to now is 28.8 secs Computing kpt #: 214 total cpu time spent up to now is 28.9 secs Computing kpt #: 215 total cpu time spent up to now is 29.1 secs Computing kpt #: 216 total cpu time spent up to now is 29.2 secs Computing kpt #: 217 total cpu time spent up to now is 29.3 secs Computing kpt #: 218 total cpu time spent up to now is 29.4 secs Computing kpt #: 219 total cpu time spent up to now is 29.5 secs Computing kpt #: 220 total cpu time spent up to now is 29.6 secs Computing kpt #: 221 total cpu time spent up to now is 29.7 secs Computing kpt #: 222 total cpu time spent up to now is 29.9 secs Computing kpt #: 223 total cpu time spent up to now is 30.0 secs Computing kpt #: 224 total cpu time spent up to now is 30.1 secs Computing kpt #: 225 total cpu time spent up to now is 30.2 secs Computing kpt #: 226 total cpu time spent up to now is 30.3 secs Computing kpt #: 227 total cpu time spent up to now is 30.4 secs Computing kpt #: 228 total cpu time spent up to now is 30.5 secs Computing kpt #: 229 total cpu time spent up to now is 30.6 secs Computing kpt #: 230 total cpu time spent up to now is 30.8 secs Computing kpt #: 231 total cpu time spent up to now is 30.9 secs Computing kpt #: 232 total cpu time spent up to now is 31.0 secs Computing kpt #: 233 total cpu time spent up to now is 31.1 secs Computing kpt #: 234 total cpu time spent up to now is 31.2 secs Computing kpt #: 235 total cpu time spent up to now is 31.3 secs Computing kpt #: 236 total cpu time spent up to now is 31.4 secs Computing kpt #: 237 total cpu time spent up to now is 31.6 secs Computing kpt #: 238 total cpu time spent up to now is 31.7 secs Computing kpt #: 239 total cpu time spent up to now is 31.8 secs Computing kpt #: 240 total cpu time spent up to now is 31.9 secs Computing kpt #: 241 total cpu time spent up to now is 32.0 secs Computing kpt #: 242 total cpu time spent up to now is 32.2 secs Computing kpt #: 243 total cpu time spent up to now is 32.3 secs Computing kpt #: 244 total cpu time spent up to now is 32.4 secs Computing kpt #: 245 total cpu time spent up to now is 32.5 secs Computing kpt #: 246 total cpu time spent up to now is 32.6 secs Computing kpt #: 247 total cpu time spent up to now is 32.7 secs Computing kpt #: 248 total cpu time spent up to now is 32.8 secs Computing kpt #: 249 total cpu time spent up to now is 32.9 secs Computing kpt #: 250 total cpu time spent up to now is 33.0 secs Computing kpt #: 251 total cpu time spent up to now is 33.1 secs Computing kpt #: 252 total cpu time spent up to now is 33.2 secs Computing kpt #: 253 total cpu time spent up to now is 33.3 secs Computing kpt #: 254 total cpu time spent up to now is 33.4 secs Computing kpt #: 255 total cpu time spent up to now is 33.5 secs Computing kpt #: 256 total cpu time spent up to now is 33.6 secs Computing kpt #: 257 total cpu time spent up to now is 33.8 secs Computing kpt #: 258 total cpu time spent up to now is 33.9 secs Computing kpt #: 259 total cpu time spent up to now is 34.0 secs Computing kpt #: 260 total cpu time spent up to now is 34.1 secs Computing kpt #: 261 total cpu time spent up to now is 34.2 secs Computing kpt #: 262 total cpu time spent up to now is 34.3 secs Computing kpt #: 263 total cpu time spent up to now is 34.4 secs Computing kpt #: 264 total cpu time spent up to now is 34.5 secs Computing kpt #: 265 total cpu time spent up to now is 34.6 secs Computing kpt #: 266 total cpu time spent up to now is 34.7 secs Computing kpt #: 267 total cpu time spent up to now is 34.8 secs Computing kpt #: 268 total cpu time spent up to now is 34.9 secs Computing kpt #: 269 total cpu time spent up to now is 35.0 secs Computing kpt #: 270 total cpu time spent up to now is 35.1 secs Computing kpt #: 271 total cpu time spent up to now is 35.2 secs Computing kpt #: 272 total cpu time spent up to now is 35.3 secs Computing kpt #: 273 total cpu time spent up to now is 35.4 secs Computing kpt #: 274 total cpu time spent up to now is 35.5 secs Computing kpt #: 275 total cpu time spent up to now is 35.6 secs Computing kpt #: 276 total cpu time spent up to now is 35.8 secs Computing kpt #: 277 total cpu time spent up to now is 36.0 secs Computing kpt #: 278 total cpu time spent up to now is 36.1 secs Computing kpt #: 279 total cpu time spent up to now is 36.3 secs Computing kpt #: 280 total cpu time spent up to now is 36.4 secs Computing kpt #: 281 total cpu time spent up to now is 36.5 secs Computing kpt #: 282 total cpu time spent up to now is 36.6 secs Computing kpt #: 283 total cpu time spent up to now is 36.8 secs Computing kpt #: 284 total cpu time spent up to now is 36.9 secs Computing kpt #: 285 total cpu time spent up to now is 37.0 secs Computing kpt #: 286 total cpu time spent up to now is 37.1 secs Computing kpt #: 287 total cpu time spent up to now is 37.2 secs Computing kpt #: 288 total cpu time spent up to now is 37.3 secs Computing kpt #: 289 total cpu time spent up to now is 37.5 secs Computing kpt #: 290 total cpu time spent up to now is 37.6 secs Computing kpt #: 291 total cpu time spent up to now is 37.7 secs Computing kpt #: 292 total cpu time spent up to now is 37.8 secs Computing kpt #: 293 total cpu time spent up to now is 37.9 secs Computing kpt #: 294 total cpu time spent up to now is 38.0 secs Computing kpt #: 295 total cpu time spent up to now is 38.1 secs Computing kpt #: 296 total cpu time spent up to now is 38.3 secs Computing kpt #: 297 total cpu time spent up to now is 38.4 secs Computing kpt #: 298 total cpu time spent up to now is 38.5 secs Computing kpt #: 299 total cpu time spent up to now is 38.6 secs Computing kpt #: 300 total cpu time spent up to now is 38.7 secs Computing kpt #: 301 total cpu time spent up to now is 38.8 secs Computing kpt #: 302 total cpu time spent up to now is 38.9 secs Computing kpt #: 303 total cpu time spent up to now is 39.1 secs Computing kpt #: 304 total cpu time spent up to now is 39.2 secs Computing kpt #: 305 total cpu time spent up to now is 39.3 secs Computing kpt #: 306 total cpu time spent up to now is 39.4 secs Computing kpt #: 307 total cpu time spent up to now is 39.5 secs Computing kpt #: 308 total cpu time spent up to now is 39.6 secs Computing kpt #: 309 total cpu time spent up to now is 39.7 secs Computing kpt #: 310 total cpu time spent up to now is 39.8 secs Computing kpt #: 311 total cpu time spent up to now is 40.0 secs Computing kpt #: 312 total cpu time spent up to now is 40.1 secs Computing kpt #: 313 total cpu time spent up to now is 40.2 secs Computing kpt #: 314 total cpu time spent up to now is 40.3 secs Computing kpt #: 315 total cpu time spent up to now is 40.4 secs Computing kpt #: 316 total cpu time spent up to now is 40.5 secs Computing kpt #: 317 total cpu time spent up to now is 40.6 secs Computing kpt #: 318 total cpu time spent up to now is 40.7 secs Computing kpt #: 319 total cpu time spent up to now is 40.8 secs Computing kpt #: 320 total cpu time spent up to now is 41.0 secs Computing kpt #: 321 total cpu time spent up to now is 41.1 secs Computing kpt #: 322 total cpu time spent up to now is 41.2 secs Computing kpt #: 323 total cpu time spent up to now is 41.3 secs Computing kpt #: 324 total cpu time spent up to now is 41.4 secs Computing kpt #: 325 total cpu time spent up to now is 41.5 secs Computing kpt #: 326 total cpu time spent up to now is 41.6 secs Computing kpt #: 327 total cpu time spent up to now is 41.7 secs Computing kpt #: 328 total cpu time spent up to now is 41.9 secs Computing kpt #: 329 total cpu time spent up to now is 42.0 secs Computing kpt #: 330 total cpu time spent up to now is 42.1 secs Computing kpt #: 331 total cpu time spent up to now is 42.2 secs Computing kpt #: 332 total cpu time spent up to now is 42.3 secs Computing kpt #: 333 total cpu time spent up to now is 42.5 secs Computing kpt #: 334 total cpu time spent up to now is 42.6 secs Computing kpt #: 335 total cpu time spent up to now is 42.7 secs Computing kpt #: 336 total cpu time spent up to now is 42.8 secs Computing kpt #: 337 total cpu time spent up to now is 42.9 secs Computing kpt #: 338 total cpu time spent up to now is 43.0 secs Computing kpt #: 339 total cpu time spent up to now is 43.1 secs Computing kpt #: 340 total cpu time spent up to now is 43.3 secs Computing kpt #: 341 total cpu time spent up to now is 43.4 secs Computing kpt #: 342 total cpu time spent up to now is 43.5 secs Computing kpt #: 343 total cpu time spent up to now is 43.6 secs Computing kpt #: 344 total cpu time spent up to now is 43.7 secs Computing kpt #: 345 total cpu time spent up to now is 43.8 secs Computing kpt #: 346 total cpu time spent up to now is 43.9 secs Computing kpt #: 347 total cpu time spent up to now is 44.1 secs Computing kpt #: 348 total cpu time spent up to now is 44.2 secs Computing kpt #: 349 total cpu time spent up to now is 44.3 secs Computing kpt #: 350 total cpu time spent up to now is 44.4 secs ethr = 6.25E-08, avg # of iterations = 17.6 total cpu time spent up to now is 44.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -27.5165 -27.5165 -10.2641 -10.2641 -9.1134 -9.1134 -9.1134 -9.1134 -4.9192 -4.9192 5.8067 5.8067 5.9143 5.9143 5.9143 5.9143 9.5510 9.5510 10.3020 10.3020 10.3020 10.3020 10.3270 10.3270 k = 0.0094-0.0054 0.0077 ( 1555 PWs) bands (ev): -27.5164 -27.5164 -10.2643 -10.2643 -9.1138 -9.1138 -9.1135 -9.1135 -4.9182 -4.9182 5.8039 5.8039 5.9096 5.9096 5.9135 5.9135 9.5566 9.5566 10.3009 10.3009 10.3056 10.3056 10.3287 10.3287 k = 0.0189-0.0109 0.0154 ( 1547 PWs) bands (ev): -27.5164 -27.5164 -10.2647 -10.2647 -9.1148 -9.1148 -9.1138 -9.1138 -4.9154 -4.9154 5.7948 5.7948 5.8963 5.8963 5.9108 5.9108 9.5729 9.5729 10.2951 10.2951 10.3162 10.3162 10.3366 10.3366 k = 0.0283-0.0163 0.0231 ( 1559 PWs) bands (ev): -27.5163 -27.5163 -10.2655 -10.2655 -9.1164 -9.1164 -9.1142 -9.1142 -4.9107 -4.9107 5.7770 5.7770 5.8776 5.8776 5.9063 5.9063 9.5993 9.5993 10.2824 10.2824 10.3339 10.3339 10.3528 10.3528 k = 0.0377-0.0218 0.0308 ( 1543 PWs) bands (ev): -27.5161 -27.5161 -10.2666 -10.2666 -9.1187 -9.1187 -9.1149 -9.1149 -4.9042 -4.9042 5.7470 5.7470 5.8579 5.8579 5.9002 5.9002 9.6344 9.6344 10.2635 10.2635 10.3585 10.3585 10.3768 10.3768 k = 0.0472-0.0272 0.0385 ( 1543 PWs) bands (ev): -27.5159 -27.5159 -10.2679 -10.2679 -9.1217 -9.1217 -9.1157 -9.1157 -4.8959 -4.8959 5.7032 5.7032 5.8403 5.8403 5.8925 5.8925 9.6769 9.6769 10.2389 10.2389 10.3900 10.3900 10.4081 10.4081 k = 0.0566-0.0327 0.0462 ( 1551 PWs) bands (ev): -27.5157 -27.5157 -10.2696 -10.2696 -9.1252 -9.1252 -9.1166 -9.1166 -4.8860 -4.8860 5.6471 5.6471 5.8248 5.8248 5.8833 5.8833 9.7249 9.7249 10.2093 10.2093 10.4282 10.4282 10.4463 10.4463 k = 0.0660-0.0381 0.0539 ( 1551 PWs) bands (ev): -27.5154 -27.5154 -10.2715 -10.2715 -9.1293 -9.1293 -9.1178 -9.1178 -4.8745 -4.8745 5.5815 5.5815 5.8101 5.8101 5.8727 5.8727 9.7771 9.7771 10.1751 10.1751 10.4730 10.4730 10.4913 10.4913 k = 0.0755-0.0436 0.0616 ( 1551 PWs) bands (ev): -27.5151 -27.5151 -10.2737 -10.2737 -9.1338 -9.1338 -9.1191 -9.1191 -4.8616 -4.8616 5.5088 5.5088 5.7956 5.7956 5.8609 5.8609 9.8320 9.8320 10.1367 10.1367 10.5242 10.5242 10.5427 10.5427 k = 0.0849-0.0490 0.0693 ( 1551 PWs) bands (ev): -27.5148 -27.5148 -10.2762 -10.2762 -9.1389 -9.1389 -9.1206 -9.1206 -4.8473 -4.8473 5.4309 5.4309 5.7808 5.7808 5.8479 5.8479 9.8884 9.8884 10.0944 10.0944 10.5815 10.5815 10.6003 10.6003 k = 0.0943-0.0545 0.0770 ( 1551 PWs) bands (ev): -27.5144 -27.5144 -10.2789 -10.2789 -9.1444 -9.1444 -9.1222 -9.1222 -4.8319 -4.8319 5.3494 5.3494 5.7655 5.7655 5.8340 5.8340 9.9454 9.9454 10.0489 10.0489 10.6448 10.6448 10.6640 10.6640 k = 0.1038-0.0599 0.0847 ( 1547 PWs) bands (ev): -27.5140 -27.5140 -10.2818 -10.2818 -9.1503 -9.1503 -9.1240 -9.1240 -4.8155 -4.8155 5.2658 5.2658 5.7496 5.7496 5.8192 5.8192 10.0004 10.0004 10.0026 10.0026 10.7139 10.7139 10.7334 10.7334 k = 0.1132-0.0654 0.0924 ( 1547 PWs) bands (ev): -27.5135 -27.5135 -10.2849 -10.2849 -9.1565 -9.1565 -9.1259 -9.1259 -4.7982 -4.7982 5.1812 5.1812 5.7333 5.7333 5.8038 5.8038 9.9493 9.9493 10.0594 10.0594 10.7884 10.7884 10.8084 10.8084 k = 0.1226-0.0708 0.1001 ( 1551 PWs) bands (ev): -27.5130 -27.5130 -10.2882 -10.2882 -9.1629 -9.1629 -9.1280 -9.1280 -4.7802 -4.7802 5.0965 5.0965 5.7166 5.7166 5.7879 5.7879 9.8961 9.8961 10.1159 10.1159 10.8682 10.8682 10.8887 10.8887 k = 0.1321-0.0763 0.1078 ( 1555 PWs) bands (ev): -27.5125 -27.5125 -10.2917 -10.2917 -9.1696 -9.1696 -9.1302 -9.1302 -4.7617 -4.7617 5.0127 5.0127 5.6995 5.6995 5.7717 5.7717 9.8412 9.8412 10.1721 10.1721 10.9530 10.9530 10.9739 10.9739 k = 0.1415-0.0817 0.1155 ( 1555 PWs) bands (ev): -27.5119 -27.5119 -10.2953 -10.2953 -9.1765 -9.1765 -9.1325 -9.1325 -4.7428 -4.7428 4.9305 4.9305 5.6823 5.6823 5.7551 5.7551 9.7848 9.7848 10.2279 10.2279 11.0425 11.0425 11.0639 11.0639 k = 0.1509-0.0871 0.1232 ( 1555 PWs) bands (ev): -27.5114 -27.5114 -10.2991 -10.2991 -9.1835 -9.1835 -9.1349 -9.1349 -4.7239 -4.7239 4.8506 4.8506 5.6650 5.6650 5.7385 5.7385 9.7274 9.7274 10.2836 10.2836 11.1365 11.1365 11.1583 11.1583 k = 0.1604-0.0926 0.1309 ( 1559 PWs) bands (ev): -27.5108 -27.5108 -10.3029 -10.3029 -9.1906 -9.1906 -9.1374 -9.1374 -4.7049 -4.7049 4.7736 4.7736 5.6477 5.6477 5.7219 5.7219 9.6692 9.6692 10.3394 10.3394 11.2347 11.2347 11.2568 11.2568 k = 0.1698-0.0980 0.1387 ( 1559 PWs) bands (ev): -27.5102 -27.5102 -10.3069 -10.3069 -9.1977 -9.1977 -9.1401 -9.1401 -4.6862 -4.6862 4.7000 4.7000 5.6306 5.6306 5.7054 5.7054 9.6104 9.6104 10.3954 10.3954 11.3368 11.3368 11.3584 11.3584 k = 0.1792-0.1035 0.1464 ( 1559 PWs) bands (ev): -27.5095 -27.5095 -10.3109 -10.3109 -9.2049 -9.2049 -9.1428 -9.1428 -4.6678 -4.6678 4.6302 4.6302 5.6136 5.6136 5.6892 5.6892 9.5515 9.5515 10.4518 10.4518 11.4425 11.4425 11.4543 11.4543 k = 0.1887-0.1089 0.1541 ( 1559 PWs) bands (ev): -27.5089 -27.5089 -10.3150 -10.3150 -9.2119 -9.2119 -9.1456 -9.1456 -4.6500 -4.6500 4.5646 4.5646 5.5970 5.5970 5.6732 5.6732 9.4926 9.4926 10.5087 10.5087 11.4956 11.4956 11.5515 11.5515 k = 0.1981-0.1144 0.1618 ( 1559 PWs) bands (ev): -27.5082 -27.5082 -10.3191 -10.3191 -9.2189 -9.2189 -9.1484 -9.1484 -4.6329 -4.6329 4.5035 4.5035 5.5808 5.5808 5.6577 5.6577 9.4339 9.4339 10.5662 10.5662 11.5258 11.5258 11.6634 11.6634 k = 0.2075-0.1198 0.1695 ( 1559 PWs) bands (ev): -27.5075 -27.5075 -10.3233 -10.3233 -9.2257 -9.2257 -9.1513 -9.1513 -4.6167 -4.6167 4.4471 4.4471 5.5650 5.5650 5.6426 5.6426 9.3756 9.3756 10.6244 10.6244 11.5561 11.5561 11.7780 11.7780 k = 0.2170-0.1253 0.1772 ( 1571 PWs) bands (ev): -27.5068 -27.5068 -10.3274 -10.3274 -9.2324 -9.2324 -9.1543 -9.1543 -4.6014 -4.6014 4.3957 4.3957 5.5497 5.5497 5.6280 5.6280 9.3180 9.3180 10.6835 10.6835 11.5869 11.5869 11.8949 11.8949 k = 0.2264-0.1307 0.1849 ( 1579 PWs) bands (ev): -27.5061 -27.5061 -10.3314 -10.3314 -9.2389 -9.2389 -9.1573 -9.1573 -4.5872 -4.5872 4.3494 4.3494 5.5349 5.5349 5.6141 5.6141 9.2612 9.2612 10.7434 10.7434 11.6185 11.6185 12.0137 12.0137 k = 0.2358-0.1362 0.1926 ( 1587 PWs) bands (ev): -27.5054 -27.5054 -10.3355 -10.3355 -9.2452 -9.2452 -9.1604 -9.1604 -4.5742 -4.5742 4.3083 4.3083 5.5208 5.5208 5.6007 5.6007 9.2053 9.2053 10.8042 10.8042 11.6507 11.6507 12.1339 12.1339 k = 0.2453-0.1416 0.2003 ( 1587 PWs) bands (ev): -27.5047 -27.5047 -10.3394 -10.3394 -9.2513 -9.2513 -9.1634 -9.1634 -4.5625 -4.5625 4.2725 4.2725 5.5073 5.5073 5.5880 5.5880 9.1504 9.1504 10.8657 10.8657 11.6834 11.6834 12.2551 12.2551 k = 0.2547-0.1471 0.2080 ( 1587 PWs) bands (ev): -27.5039 -27.5039 -10.3433 -10.3433 -9.2571 -9.2571 -9.1665 -9.1665 -4.5521 -4.5521 4.2421 4.2421 5.4945 5.4945 5.5759 5.5759 9.0968 9.0968 10.9281 10.9281 11.7166 11.7166 12.3768 12.3768 k = 0.2642-0.1525 0.2157 ( 1587 PWs) bands (ev): -27.5032 -27.5032 -10.3471 -10.3471 -9.2627 -9.2627 -9.1695 -9.1695 -4.5432 -4.5432 4.2169 4.2169 5.4824 5.4824 5.5646 5.5646 9.0445 9.0445 10.9913 10.9913 11.7502 11.7502 12.4985 12.4985 k = 0.2736-0.1580 0.2234 ( 1579 PWs) bands (ev): -27.5025 -27.5025 -10.3508 -10.3508 -9.2680 -9.2680 -9.1725 -9.1725 -4.5355 -4.5355 4.1969 4.1969 5.4710 5.4710 5.5540 5.5540 8.9937 8.9937 11.0551 11.0551 11.7840 11.7840 12.6196 12.6196 k = 0.2830-0.1634 0.2311 ( 1572 PWs) bands (ev): -27.5018 -27.5018 -10.3544 -10.3544 -9.2729 -9.2729 -9.1755 -9.1755 -4.5293 -4.5293 4.1820 4.1820 5.4602 5.4602 5.5440 5.5440 8.9443 8.9443 11.1194 11.1194 11.8179 11.8179 12.7395 12.7395 k = 0.2925-0.1688 0.2388 ( 1572 PWs) bands (ev): -27.5011 -27.5011 -10.3579 -10.3579 -9.2776 -9.2776 -9.1785 -9.1785 -4.5245 -4.5245 4.1721 4.1721 5.4502 5.4502 5.5348 5.5348 8.8966 8.8966 11.1841 11.1841 11.8519 11.8519 12.8574 12.8574 k = 0.3019-0.1743 0.2465 ( 1580 PWs) bands (ev): -27.5004 -27.5004 -10.3612 -10.3612 -9.2821 -9.2821 -9.1814 -9.1814 -4.5211 -4.5211 4.1668 4.1668 5.4409 5.4409 5.5262 5.5262 8.8506 8.8506 11.2491 11.2491 11.8858 11.8858 12.9726 12.9726 k = 0.3113-0.1797 0.2542 ( 1580 PWs) bands (ev): -27.4998 -27.4998 -10.3643 -10.3643 -9.2862 -9.2862 -9.1843 -9.1843 -4.5189 -4.5189 4.1660 4.1660 5.4322 5.4322 5.5184 5.5184 8.8063 8.8063 11.3140 11.3140 11.9195 11.9195 13.0843 13.0843 k = 0.3208-0.1852 0.2619 ( 1580 PWs) bands (ev): -27.4991 -27.4991 -10.3674 -10.3674 -9.2900 -9.2900 -9.1871 -9.1871 -4.5179 -4.5179 4.1694 4.1694 5.4242 5.4242 5.5111 5.5111 8.7638 8.7638 11.3787 11.3787 11.9528 11.9528 13.1917 13.1918 k = 0.3302-0.1906 0.2696 ( 1580 PWs) bands (ev): -27.4985 -27.4985 -10.3702 -10.3702 -9.2935 -9.2935 -9.1898 -9.1898 -4.5180 -4.5180 4.1767 4.1767 5.4169 5.4169 5.5046 5.5046 8.7232 8.7232 11.4428 11.4428 11.9856 11.9856 13.2941 13.2941 k = 0.3396-0.1961 0.2773 ( 1580 PWs) bands (ev): -27.4979 -27.4979 -10.3729 -10.3729 -9.2967 -9.2967 -9.1924 -9.1924 -4.5192 -4.5192 4.1874 4.1874 5.4102 5.4102 5.4986 5.4986 8.6846 8.6846 11.5060 11.5060 12.0178 12.0178 13.3906 13.3906 k = 0.3491-0.2015 0.2850 ( 1580 PWs) bands (ev): -27.4973 -27.4973 -10.3755 -10.3755 -9.2997 -9.2997 -9.1949 -9.1949 -4.5212 -4.5212 4.2013 4.2013 5.4041 5.4041 5.4932 5.4932 8.6479 8.6479 11.5680 11.5680 12.0492 12.0492 13.4806 13.4806 k = 0.3585-0.2070 0.2927 ( 1580 PWs) bands (ev): -27.4967 -27.4967 -10.3778 -10.3778 -9.3024 -9.3024 -9.1974 -9.1974 -4.5241 -4.5241 4.2178 4.2178 5.3986 5.3986 5.4884 5.4884 8.6133 8.6133 11.6282 11.6282 12.0797 12.0797 13.5633 13.5633 k = 0.3679-0.2124 0.3004 ( 1580 PWs) bands (ev): -27.4962 -27.4962 -10.3801 -10.3801 -9.3048 -9.3048 -9.1997 -9.1997 -4.5275 -4.5275 4.2366 4.2366 5.3936 5.3936 5.4841 5.4841 8.5808 8.5808 11.6862 11.6862 12.1091 12.1091 13.6384 13.6384 k = 0.3774-0.2179 0.3081 ( 1588 PWs) bands (ev): -27.4957 -27.4957 -10.3821 -10.3821 -9.3070 -9.3070 -9.2019 -9.2019 -4.5315 -4.5315 4.2572 4.2572 5.3891 5.3891 5.4802 5.4802 8.5503 8.5503 11.7415 11.7415 12.1373 12.1373 13.7055 13.7055 k = 0.3868-0.2233 0.3158 ( 1584 PWs) bands (ev): -27.4952 -27.4952 -10.3840 -10.3840 -9.3089 -9.3089 -9.2039 -9.2039 -4.5359 -4.5359 4.2790 4.2790 5.3852 5.3852 5.4769 5.4769 8.5220 8.5220 11.7934 11.7934 12.1641 12.1641 13.7644 13.7644 k = 0.3962-0.2288 0.3235 ( 1584 PWs) bands (ev): -27.4948 -27.4948 -10.3857 -10.3857 -9.3107 -9.3107 -9.2059 -9.2059 -4.5406 -4.5406 4.3016 4.3016 5.3817 5.3817 5.4739 5.4739 8.4959 8.4959 11.8414 11.8414 12.1895 12.1895 13.8151 13.8151 k = 0.4057-0.2342 0.3312 ( 1592 PWs) bands (ev): -27.4944 -27.4944 -10.3873 -10.3873 -9.3122 -9.3122 -9.2076 -9.2076 -4.5453 -4.5453 4.3244 4.3244 5.3786 5.3786 5.4713 5.4713 8.4719 8.4719 11.8849 11.8849 12.2131 12.2131 13.8568 13.8568 k = 0.4151-0.2397 0.3389 ( 1592 PWs) bands (ev): -27.4940 -27.4940 -10.3887 -10.3887 -9.3135 -9.3135 -9.2093 -9.2093 -4.5501 -4.5501 4.3470 4.3470 5.3759 5.3759 5.4691 5.4691 8.4502 8.4502 11.9235 11.9235 12.2350 12.2350 13.8839 13.8840 k = 0.4245-0.2451 0.3466 ( 1592 PWs) bands (ev): -27.4936 -27.4936 -10.3899 -10.3899 -9.3147 -9.3147 -9.2107 -9.2107 -4.5547 -4.5547 4.3688 4.3688 5.3736 5.3736 5.4673 5.4673 8.4307 8.4307 11.9569 11.9569 12.2550 12.2550 13.8598 13.8598 k = 0.4340-0.2505 0.3543 ( 1592 PWs) bands (ev): -27.4933 -27.4933 -10.3910 -10.3910 -9.3157 -9.3157 -9.2121 -9.2121 -4.5590 -4.5590 4.3894 4.3894 5.3716 5.3716 5.4657 5.4657 8.4134 8.4134 11.9847 11.9847 12.2729 12.2729 13.8034 13.8034 k = 0.4434-0.2560 0.3620 ( 1592 PWs) bands (ev): -27.4931 -27.4931 -10.3920 -10.3920 -9.3165 -9.3165 -9.2132 -9.2132 -4.5630 -4.5630 4.4083 4.4083 5.3700 5.3700 5.4643 5.4643 8.3984 8.3984 12.0072 12.0072 12.2887 12.2887 13.7526 13.7526 k = 0.4528-0.2614 0.3697 ( 1588 PWs) bands (ev): -27.4929 -27.4929 -10.3928 -10.3928 -9.3171 -9.3171 -9.2142 -9.2142 -4.5665 -4.5665 4.4250 4.4250 5.3686 5.3686 5.4633 5.4633 8.3857 8.3857 12.0246 12.0246 12.3022 12.3022 13.7114 13.7114 k = 0.4623-0.2669 0.3774 ( 1588 PWs) bands (ev): -27.4927 -27.4927 -10.3934 -10.3934 -9.3177 -9.3177 -9.2150 -9.2150 -4.5695 -4.5695 4.4393 4.4393 5.3675 5.3675 5.4624 5.4624 8.3753 8.3753 12.0376 12.0376 12.3134 12.3134 13.6796 13.6796 k = 0.4717-0.2723 0.3851 ( 1588 PWs) bands (ev): -27.4925 -27.4925 -10.3939 -10.3939 -9.3181 -9.3181 -9.2156 -9.2156 -4.5720 -4.5720 4.4508 4.4508 5.3667 5.3667 5.4618 5.4618 8.3672 8.3672 12.0466 12.0466 12.3222 12.3222 13.6565 13.6565 k = 0.4811-0.2778 0.3928 ( 1588 PWs) bands (ev): -27.4924 -27.4924 -10.3943 -10.3943 -9.3184 -9.3184 -9.2161 -9.2161 -4.5737 -4.5737 4.4591 4.4591 5.3661 5.3661 5.4613 5.4613 8.3614 8.3614 12.0524 12.0524 12.3285 12.3285 13.6409 13.6409 k = 0.4906-0.2832 0.4005 ( 1588 PWs) bands (ev): -27.4924 -27.4924 -10.3945 -10.3945 -9.3186 -9.3186 -9.2163 -9.2163 -4.5748 -4.5748 4.4643 4.4643 5.3658 5.3658 5.4611 5.4611 8.3580 8.3580 12.0556 12.0556 12.3323 12.3323 13.6320 13.6320 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3946 -10.3946 -9.3186 -9.3186 -9.2164 -9.2164 -4.5752 -4.5752 4.4660 4.4660 5.3657 5.3657 5.4610 5.4610 8.3568 8.3568 12.0567 12.0567 12.3336 12.3336 13.6291 13.6291 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3946 -10.3946 -9.3186 -9.3186 -9.2164 -9.2164 -4.5752 -4.5752 4.4660 4.4660 5.3657 5.3657 5.4610 5.4610 8.3568 8.3568 12.0567 12.0567 12.3336 12.3336 13.6291 13.6291 k = 0.5000-0.2780 0.4158 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3946 -10.3946 -9.3186 -9.3186 -9.2166 -9.2166 -4.5745 -4.5745 4.4663 4.4663 5.3631 5.3631 5.4583 5.4583 8.3614 8.3614 12.0613 12.0613 12.3373 12.3373 13.6277 13.6277 k = 0.5000-0.2673 0.4234 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3947 -10.3947 -9.3185 -9.3185 -9.2170 -9.2170 -4.5727 -4.5727 4.4673 4.4673 5.3554 5.3554 5.4503 5.4503 8.3750 8.3750 12.0746 12.0746 12.3491 12.3491 13.6235 13.6235 k = 0.5000-0.2566 0.4309 ( 1586 PWs) bands (ev): -27.4923 -27.4923 -10.3948 -10.3948 -9.3184 -9.3184 -9.2178 -9.2178 -4.5697 -4.5697 4.4689 4.4689 5.3425 5.3425 5.4374 5.4374 8.3977 8.3977 12.0950 12.0950 12.3702 12.3702 13.6165 13.6165 k = 0.5000-0.2459 0.4385 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3949 -10.3949 -9.3183 -9.3183 -9.2189 -9.2189 -4.5655 -4.5655 4.4712 4.4712 5.3245 5.3245 5.4200 5.4200 8.4291 8.4291 12.1199 12.1199 12.4029 12.4029 13.6068 13.6068 k = 0.5000-0.2352 0.4460 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.3951 -10.3951 -9.3180 -9.3180 -9.2203 -9.2203 -4.5602 -4.5602 4.4742 4.4742 5.3014 5.3014 5.3989 5.3989 8.4690 8.4690 12.1464 12.1464 12.4496 12.4496 13.5943 13.5943 k = 0.5000-0.2245 0.4536 ( 1578 PWs) bands (ev): -27.4923 -27.4923 -10.3953 -10.3953 -9.3178 -9.3178 -9.2219 -9.2219 -4.5539 -4.5539 4.4778 4.4778 5.2733 5.2733 5.3747 5.3747 8.5170 8.5170 12.1722 12.1722 12.5119 12.5119 13.5786 13.5786 k = 0.5000-0.2138 0.4612 ( 1578 PWs) bands (ev): -27.4923 -27.4923 -10.3956 -10.3956 -9.3174 -9.3174 -9.2238 -9.2238 -4.5466 -4.5466 4.4822 4.4822 5.2405 5.2405 5.3482 5.3482 8.5729 8.5729 12.1961 12.1961 12.5903 12.5903 13.5567 13.5567 k = 0.5000-0.2031 0.4687 ( 1574 PWs) bands (ev): -27.4923 -27.4923 -10.3959 -10.3959 -9.3171 -9.3171 -9.2260 -9.2260 -4.5385 -4.5385 4.4872 4.4872 5.2035 5.2035 5.3198 5.3198 8.6361 8.6361 12.2183 12.2183 12.6839 12.6839 13.4972 13.4972 k = 0.5000-0.1925 0.4763 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.3962 -10.3962 -9.3166 -9.3166 -9.2284 -9.2284 -4.5296 -4.5296 4.4930 4.4930 5.1630 5.1630 5.2901 5.2901 8.7064 8.7064 12.2392 12.2392 12.7911 12.7911 13.3874 13.3874 k = 0.5000-0.1818 0.4838 ( 1580 PWs) bands (ev): -27.4923 -27.4923 -10.3965 -10.3965 -9.3161 -9.3161 -9.2310 -9.2310 -4.5200 -4.5200 4.4996 4.4996 5.1195 5.1195 5.2593 5.2593 8.7833 8.7833 12.2594 12.2594 12.9100 12.9100 13.2654 13.2654 k = 0.5000-0.1711 0.4914 ( 1580 PWs) bands (ev): -27.4923 -27.4923 -10.3969 -10.3969 -9.3154 -9.3154 -9.2337 -9.2337 -4.5100 -4.5100 4.5069 4.5069 5.0741 5.0741 5.2277 5.2277 8.8664 8.8664 12.2794 12.2794 13.0379 13.0379 13.1369 13.1369 k = 0.5000-0.1604 0.4990 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3973 -10.3973 -9.3147 -9.3147 -9.2367 -9.2367 -4.4995 -4.4995 4.5150 4.5150 5.0273 5.0273 5.1955 5.1955 8.9554 8.9554 12.2996 12.2996 13.0033 13.0033 13.1690 13.1690 k = 0.5000-0.1497 0.5065 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3976 -10.3976 -9.3139 -9.3139 -9.2397 -9.2397 -4.4889 -4.4889 4.5240 4.5240 4.9800 4.9800 5.1630 5.1630 9.0499 9.0499 12.3200 12.3200 12.8656 12.8656 13.2832 13.2832 k = 0.5000-0.1390 0.5141 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3980 -10.3980 -9.3131 -9.3131 -9.2429 -9.2429 -4.4781 -4.4781 4.5337 4.5337 4.9330 4.9330 5.1303 5.1303 9.1495 9.1495 12.3409 12.3409 12.7245 12.7245 13.3318 13.3318 k = 0.5000-0.1283 0.5217 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3984 -10.3984 -9.3121 -9.3121 -9.2461 -9.2461 -4.4673 -4.4673 4.5443 4.5443 4.8868 4.8868 5.0976 5.0976 9.2541 9.2541 12.3621 12.3621 12.5806 12.5806 13.3268 13.3268 k = 0.5000-0.1176 0.5292 ( 1580 PWs) bands (ev): -27.4923 -27.4923 -10.3988 -10.3988 -9.3110 -9.3110 -9.2494 -9.2494 -4.4568 -4.4568 4.5558 4.5558 4.8421 4.8421 5.0651 5.0651 9.3632 9.3632 12.3829 12.3829 12.4351 12.4351 13.3060 13.3060 k = 0.5000-0.1069 0.5368 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.3992 -10.3992 -9.3098 -9.3098 -9.2527 -9.2527 -4.4466 -4.4466 4.5682 4.5682 4.7994 4.7994 5.0329 5.0329 9.4766 9.4766 12.2856 12.2856 12.4064 12.4064 13.2803 13.2803 k = 0.5000-0.0962 0.5443 ( 1586 PWs) bands (ev): -27.4922 -27.4922 -10.3995 -10.3995 -9.3085 -9.3085 -9.2560 -9.2560 -4.4368 -4.4368 4.5815 4.5815 4.7594 4.7594 5.0013 5.0013 9.5940 9.5940 12.1366 12.1366 12.4282 12.4282 13.2528 13.2528 k = 0.5000-0.0855 0.5519 ( 1586 PWs) bands (ev): -27.4922 -27.4922 -10.3998 -10.3998 -9.3070 -9.3070 -9.2593 -9.2593 -4.4277 -4.4277 4.5957 4.5957 4.7224 4.7224 4.9702 4.9702 9.7153 9.7153 11.9865 11.9865 12.4501 12.4501 13.2251 13.2251 k = 0.5000-0.0748 0.5595 ( 1586 PWs) bands (ev): -27.4922 -27.4922 -10.4001 -10.4001 -9.3055 -9.3055 -9.2625 -9.2625 -4.4193 -4.4193 4.6106 4.6106 4.6891 4.6891 4.9398 4.9398 9.8400 9.8400 11.8358 11.8358 12.4715 12.4715 13.1978 13.1978 k = 0.5000-0.0642 0.5670 ( 1586 PWs) bands (ev): -27.4922 -27.4922 -10.4004 -10.4004 -9.3040 -9.3040 -9.2656 -9.2656 -4.4118 -4.4118 4.6253 4.6253 4.6607 4.6607 4.9102 4.9102 9.9681 9.9681 11.6850 11.6850 12.4920 12.4920 13.1718 13.1718 k = 0.5000-0.0535 0.5746 ( 1584 PWs) bands (ev): -27.4922 -27.4922 -10.4006 -10.4006 -9.3023 -9.3023 -9.2685 -9.2685 -4.4052 -4.4052 4.6272 4.6272 4.6503 4.6503 4.8816 4.8816 10.0993 10.0993 11.5345 11.5345 12.5111 12.5111 13.1478 13.1478 k = 0.5000-0.0428 0.5821 ( 1584 PWs) bands (ev): -27.4922 -27.4922 -10.4008 -10.4008 -9.3007 -9.3007 -9.2712 -9.2712 -4.3997 -4.3997 4.6089 4.6089 4.6653 4.6653 4.8539 4.8539 10.2334 10.2334 11.3844 11.3844 12.5283 12.5283 13.1264 13.1264 k = 0.5000-0.0321 0.5897 ( 1584 PWs) bands (ev): -27.4922 -27.4922 -10.4010 -10.4010 -9.2992 -9.2992 -9.2737 -9.2737 -4.3954 -4.3954 4.5926 4.5926 4.6838 4.6838 4.8275 4.8275 10.3702 10.3702 11.2351 11.2351 12.5428 12.5428 13.1086 13.1086 k = 0.5000-0.0214 0.5973 ( 1584 PWs) bands (ev): -27.4922 -27.4922 -10.4011 -10.4011 -9.2979 -9.2979 -9.2756 -9.2756 -4.3922 -4.3922 4.5806 4.5806 4.7032 4.7032 4.8025 4.8025 10.5093 10.5093 11.0870 11.0870 12.5538 12.5538 13.0951 13.0951 k = 0.5000-0.0107 0.6048 ( 1576 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2969 -9.2969 -9.2769 -9.2769 -4.3903 -4.3903 4.5733 4.5733 4.7223 4.7223 4.7801 4.7801 10.6506 10.6506 10.9403 10.9403 12.5608 12.5608 13.0867 13.0867 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2966 -9.2966 -9.2774 -9.2774 -4.3896 -4.3896 4.5708 4.5708 4.7336 4.7336 4.7677 4.7677 10.7833 10.7833 10.8058 10.8058 12.5632 12.5632 13.0839 13.0839 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2966 -9.2966 -9.2774 -9.2774 -4.3896 -4.3896 4.5708 4.5708 4.7336 4.7336 4.7677 4.7677 10.7833 10.7833 10.8058 10.8058 12.5632 12.5632 13.0839 13.0839 k = 0.4934 0.0114 0.6124 ( 1574 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2973 -9.2973 -9.2766 -9.2766 -4.3897 -4.3897 4.5690 4.5690 4.7275 4.7275 4.7764 4.7764 10.6925 10.6925 10.8986 10.8986 12.5641 12.5641 13.0858 13.0858 k = 0.4868 0.0228 0.6124 ( 1582 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2992 -9.2992 -9.2744 -9.2744 -4.3900 -4.3900 4.5645 4.5645 4.7153 4.7153 4.7953 4.7953 10.5941 10.5941 11.0033 11.0033 12.5676 12.5676 13.0910 13.0910 k = 0.4803 0.0342 0.6124 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3017 -9.3017 -9.2715 -9.2715 -4.3904 -4.3904 4.5584 4.5584 4.7020 4.7020 4.8181 4.8181 10.4984 10.4984 11.1097 11.1097 12.5748 12.5748 13.0986 13.0986 k = 0.4737 0.0456 0.6124 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3045 -9.3045 -9.2681 -9.2681 -4.3909 -4.3909 4.5515 4.5515 4.6890 4.6890 4.8427 4.8427 10.4060 10.4060 11.2173 11.2173 12.5863 12.5863 13.1077 13.1077 k = 0.4671 0.0570 0.6124 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3074 -9.3074 -9.2646 -9.2646 -4.3915 -4.3915 4.5441 4.5441 4.6765 4.6765 4.8681 4.8681 10.3172 10.3172 11.3259 11.3259 12.6025 12.6025 13.1178 13.1178 k = 0.4605 0.0684 0.6124 ( 1585 PWs) bands (ev): -27.4924 -27.4924 -10.4010 -10.4010 -9.3102 -9.3102 -9.2610 -9.2610 -4.3922 -4.3922 4.5367 4.5367 4.6648 4.6648 4.8937 4.8937 10.2323 10.2323 11.4354 11.4354 12.6238 12.6238 13.1288 13.1288 k = 0.4539 0.0798 0.6124 ( 1588 PWs) bands (ev): -27.4924 -27.4924 -10.4010 -10.4010 -9.3130 -9.3130 -9.2575 -9.2575 -4.3930 -4.3930 4.5294 4.5294 4.6539 4.6539 4.9189 4.9189 10.1517 10.1517 11.5455 11.5455 12.6502 12.6502 13.1403 13.1403 k = 0.4474 0.0912 0.6124 ( 1587 PWs) bands (ev): -27.4924 -27.4924 -10.4009 -10.4009 -9.3156 -9.3156 -9.2540 -9.2540 -4.3938 -4.3938 4.5224 4.5224 4.6438 4.6438 4.9436 4.9436 10.0758 10.0758 11.6559 11.6559 12.6816 12.6816 13.1523 13.1523 k = 0.4408 0.1026 0.6124 ( 1587 PWs) bands (ev): -27.4925 -27.4925 -10.4009 -10.4009 -9.3181 -9.3181 -9.2507 -9.2507 -4.3946 -4.3946 4.5158 4.5158 4.6346 4.6346 4.9673 4.9673 10.0050 10.0050 11.7662 11.7662 12.7177 12.7177 13.1651 13.1651 k = 0.4342 0.1140 0.6124 ( 1581 PWs) bands (ev): -27.4925 -27.4925 -10.4009 -10.4009 -9.3203 -9.3203 -9.2475 -9.2475 -4.3954 -4.3954 4.5095 4.5095 4.6262 4.6262 4.9897 4.9897 9.9395 9.9395 11.8760 11.8760 12.7580 12.7580 13.1790 13.1790 k = 0.4276 0.1253 0.6124 ( 1580 PWs) bands (ev): -27.4926 -27.4926 -10.4009 -10.4009 -9.3224 -9.3224 -9.2446 -9.2446 -4.3962 -4.3962 4.5039 4.5039 4.6187 4.6187 5.0107 5.0107 9.8798 9.8798 11.9847 11.9847 12.8016 12.8016 13.1947 13.1947 k = 0.4211 0.1367 0.6124 ( 1580 PWs) bands (ev): -27.4926 -27.4926 -10.4008 -10.4008 -9.3242 -9.3242 -9.2420 -9.2420 -4.3969 -4.3969 4.4987 4.4987 4.6121 4.6121 5.0298 5.0298 9.8262 9.8262 12.0915 12.0915 12.8471 12.8471 13.2133 13.2133 k = 0.4145 0.1481 0.6124 ( 1574 PWs) bands (ev): -27.4926 -27.4926 -10.4008 -10.4008 -9.3259 -9.3259 -9.2396 -9.2396 -4.3976 -4.3976 4.4942 4.4942 4.6064 4.6064 5.0470 5.0470 9.7790 9.7790 12.1954 12.1954 12.8926 12.8926 13.2366 13.2366 k = 0.4079 0.1595 0.6124 ( 1574 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3273 -9.3273 -9.2376 -9.2376 -4.3982 -4.3982 4.4903 4.4903 4.6015 4.6015 5.0620 5.0620 9.7385 9.7385 12.2950 12.2950 12.9353 12.9353 13.2668 13.2668 k = 0.4013 0.1709 0.6124 ( 1575 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3284 -9.3284 -9.2359 -9.2359 -4.3987 -4.3987 4.4871 4.4871 4.5975 4.5975 5.0745 5.0745 9.7050 9.7050 12.3880 12.3880 12.9724 12.9724 13.3064 13.3064 k = 0.3947 0.1823 0.6124 ( 1571 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3293 -9.3293 -9.2345 -9.2345 -4.3991 -4.3991 4.4845 4.4845 4.5944 4.5944 5.0844 5.0844 9.6787 9.6787 12.4710 12.4710 13.0014 13.0014 13.3559 13.3559 k = 0.3882 0.1937 0.6124 ( 1573 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3299 -9.3299 -9.2336 -9.2336 -4.3994 -4.3994 4.4827 4.4827 4.5922 4.5922 5.0916 5.0916 9.6597 9.6597 12.5389 12.5389 13.0215 13.0215 13.3882 13.3882 k = 0.3816 0.2051 0.6124 ( 1573 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3303 -9.3303 -9.2330 -9.2330 -4.3996 -4.3996 4.4816 4.4816 4.5909 4.5909 5.0960 5.0960 9.6483 9.6483 12.5847 12.5847 13.0330 13.0330 13.3598 13.3598 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.3683 0.2126 0.6014 ( 1568 PWs) bands (ev): -27.4928 -27.4928 -10.4012 -10.4012 -9.3328 -9.3328 -9.2314 -9.2314 -4.3858 -4.3858 4.4190 4.4190 4.6046 4.6046 5.0735 5.0735 9.7629 9.7629 12.5044 12.5044 13.0041 13.0041 13.2783 13.2783 k = 0.3616 0.2088 0.5905 ( 1568 PWs) bands (ev): -27.4930 -27.4930 -10.4015 -10.4015 -9.3353 -9.3353 -9.2297 -9.2297 -4.3722 -4.3722 4.3586 4.3586 4.6196 4.6196 5.0503 5.0503 9.8848 9.8848 12.4085 12.4085 12.9634 12.9634 13.2066 13.2066 k = 0.3549 0.2049 0.5796 ( 1568 PWs) bands (ev): -27.4931 -27.4931 -10.4018 -10.4018 -9.3377 -9.3377 -9.2277 -9.2277 -4.3590 -4.3590 4.3006 4.3006 4.6355 4.6355 5.0279 5.0279 10.0098 10.0098 12.3135 12.3135 12.9179 12.9179 13.1328 13.1328 k = 0.3482 0.2010 0.5686 ( 1572 PWs) bands (ev): -27.4933 -27.4933 -10.4021 -10.4021 -9.3400 -9.3400 -9.2254 -9.2254 -4.3464 -4.3464 4.2452 4.2452 4.6523 4.6523 5.0065 5.0065 10.1379 10.1379 12.2196 12.2196 12.8689 12.8689 13.0572 13.0572 k = 0.3415 0.1972 0.5577 ( 1572 PWs) bands (ev): -27.4934 -27.4934 -10.4022 -10.4022 -9.3422 -9.3422 -9.2229 -9.2229 -4.3344 -4.3344 4.1927 4.1927 4.6699 4.6699 4.9862 4.9862 10.2686 10.2686 12.1270 12.1270 12.8176 12.8176 12.9802 12.9802 k = 0.3348 0.1933 0.5468 ( 1568 PWs) bands (ev): -27.4936 -27.4936 -10.4022 -10.4022 -9.3442 -9.3442 -9.2202 -9.2202 -4.3233 -4.3233 4.1433 4.1433 4.6884 4.6884 4.9672 4.9672 10.4017 10.4017 12.0357 12.0357 12.7646 12.7646 12.9020 12.9020 k = 0.3281 0.1894 0.5358 ( 1568 PWs) bands (ev): -27.4938 -27.4938 -10.4021 -10.4021 -9.3460 -9.3460 -9.2173 -9.2173 -4.3131 -4.3131 4.0972 4.0972 4.7078 4.7078 4.9496 4.9496 10.5369 10.5369 11.9458 11.9458 12.7103 12.7103 12.8231 12.8231 k = 0.3214 0.1856 0.5249 ( 1572 PWs) bands (ev): -27.4941 -27.4941 -10.4019 -10.4019 -9.3475 -9.3475 -9.2143 -9.2143 -4.3039 -4.3039 4.0547 4.0547 4.7281 4.7281 4.9335 4.9335 10.6735 10.6735 11.8575 11.8575 12.6552 12.6552 12.7438 12.7438 k = 0.3147 0.1817 0.5140 ( 1574 PWs) bands (ev): -27.4943 -27.4943 -10.4015 -10.4015 -9.3487 -9.3487 -9.2111 -9.2111 -4.2958 -4.2958 4.0160 4.0160 4.7491 4.7491 4.9191 4.9191 10.8111 10.8111 11.7709 11.7709 12.5992 12.5992 12.6650 12.6650 k = 0.3080 0.1778 0.5030 ( 1574 PWs) bands (ev): -27.4946 -27.4946 -10.4010 -10.4010 -9.3495 -9.3495 -9.2079 -9.2079 -4.2890 -4.2890 3.9811 3.9811 4.7710 4.7710 4.9065 4.9065 10.9487 10.9487 11.6860 11.6860 12.5414 12.5414 12.5884 12.5884 k = 0.3013 0.1740 0.4921 ( 1574 PWs) bands (ev): -27.4949 -27.4949 -10.4003 -10.4003 -9.3500 -9.3500 -9.2045 -9.2045 -4.2835 -4.2835 3.9504 3.9504 4.7937 4.7937 4.8958 4.8958 11.0851 11.0851 11.6030 11.6030 12.4778 12.4778 12.5194 12.5194 k = 0.2946 0.1701 0.4811 ( 1568 PWs) bands (ev): -27.4953 -27.4953 -10.3994 -10.3994 -9.3501 -9.3501 -9.2011 -9.2011 -4.2793 -4.2793 3.9239 3.9239 4.8169 4.8169 4.8873 4.8873 11.2185 11.2185 11.5221 11.5221 12.4049 12.4049 12.4628 12.4628 k = 0.2879 0.1662 0.4702 ( 1568 PWs) bands (ev): -27.4956 -27.4956 -10.3983 -10.3983 -9.3498 -9.3498 -9.1977 -9.1977 -4.2767 -4.2767 3.9017 3.9017 4.8402 4.8402 4.8816 4.8816 11.3458 11.3458 11.4438 11.4438 12.3271 12.3271 12.4168 12.4168 k = 0.2812 0.1624 0.4593 ( 1562 PWs) bands (ev): -27.4960 -27.4960 -10.3969 -10.3969 -9.3491 -9.3491 -9.1942 -9.1942 -4.2755 -4.2755 3.8840 3.8840 4.8599 4.8599 4.8824 4.8824 11.3644 11.3644 11.4669 11.4669 12.2479 12.2479 12.3814 12.3814 k = 0.2746 0.1585 0.4483 ( 1566 PWs) bands (ev): -27.4964 -27.4964 -10.3954 -10.3954 -9.3479 -9.3479 -9.1908 -9.1908 -4.2760 -4.2760 3.8709 3.8709 4.8663 4.8663 4.8993 4.8993 11.2903 11.2903 11.5693 11.5693 12.1684 12.1684 12.3609 12.3609 k = 0.2679 0.1546 0.4374 ( 1566 PWs) bands (ev): -27.4969 -27.4969 -10.3936 -10.3936 -9.3463 -9.3463 -9.1873 -9.1873 -4.2780 -4.2780 3.8624 3.8624 4.8675 4.8675 4.9244 4.9244 11.2179 11.2179 11.6487 11.6487 12.0893 12.0893 12.3622 12.3622 k = 0.2612 0.1508 0.4265 ( 1562 PWs) bands (ev): -27.4973 -27.4973 -10.3916 -10.3916 -9.3443 -9.3443 -9.1838 -9.1838 -4.2817 -4.2817 3.8585 3.8585 4.8695 4.8695 4.9516 4.9516 11.1477 11.1477 11.6973 11.6973 12.0109 12.0109 12.3913 12.3913 k = 0.2545 0.1469 0.4155 ( 1564 PWs) bands (ev): -27.4978 -27.4978 -10.3894 -10.3894 -9.3418 -9.3418 -9.1804 -9.1804 -4.2870 -4.2870 3.8594 3.8594 4.8735 4.8735 4.9798 4.9798 11.0798 11.0798 11.7134 11.7134 11.9333 11.9333 12.4483 12.4483 k = 0.2478 0.1430 0.4046 ( 1564 PWs) bands (ev): -27.4983 -27.4983 -10.3869 -10.3869 -9.3388 -9.3388 -9.1770 -9.1770 -4.2940 -4.2940 3.8650 3.8650 4.8795 4.8795 5.0088 5.0088 11.0144 11.0144 11.7027 11.7027 11.8567 11.8567 12.5257 12.5257 k = 0.2411 0.1392 0.3937 ( 1564 PWs) bands (ev): -27.4988 -27.4988 -10.3842 -10.3842 -9.3355 -9.3355 -9.1737 -9.1737 -4.3026 -4.3026 3.8753 3.8753 4.8877 4.8877 5.0386 5.0386 10.9514 10.9514 11.6736 11.6736 11.7814 11.7814 12.6133 12.6133 k = 0.2344 0.1353 0.3827 ( 1564 PWs) bands (ev): -27.4994 -27.4994 -10.3813 -10.3813 -9.3316 -9.3316 -9.1704 -9.1704 -4.3129 -4.3129 3.8904 3.8904 4.8981 4.8981 5.0690 5.0690 10.8911 10.8911 11.6324 11.6324 11.7075 11.7075 12.7021 12.7021 k = 0.2277 0.1315 0.3718 ( 1564 PWs) bands (ev): -27.5000 -27.5000 -10.3781 -10.3781 -9.3273 -9.3273 -9.1672 -9.1672 -4.3247 -4.3247 3.9101 3.9101 4.9108 4.9108 5.1000 5.1000 10.8333 10.8333 11.5834 11.5834 11.6353 11.6353 12.7845 12.7845 k = 0.2210 0.1276 0.3609 ( 1568 PWs) bands (ev): -27.5005 -27.5005 -10.3748 -10.3748 -9.3226 -9.3226 -9.1640 -9.1640 -4.3380 -4.3380 3.9345 3.9345 4.9256 4.9256 5.1314 5.1314 10.7783 10.7783 11.5288 11.5288 11.5651 11.5651 12.8518 12.8518 k = 0.2143 0.1237 0.3499 ( 1564 PWs) bands (ev): -27.5011 -27.5011 -10.3712 -10.3712 -9.3175 -9.3175 -9.1609 -9.1609 -4.3528 -4.3528 3.9635 3.9635 4.9427 4.9427 5.1633 5.1633 10.7260 10.7260 11.4699 11.4699 11.4975 11.4975 12.8547 12.8547 k = 0.2076 0.1199 0.3390 ( 1564 PWs) bands (ev): -27.5018 -27.5018 -10.3674 -10.3674 -9.3120 -9.3120 -9.1579 -9.1579 -4.3690 -4.3690 3.9971 3.9971 4.9619 4.9619 5.1956 5.1956 10.6765 10.6765 11.4077 11.4077 11.4323 11.4323 12.7403 12.7403 k = 0.2009 0.1160 0.3281 ( 1558 PWs) bands (ev): -27.5024 -27.5024 -10.3634 -10.3634 -9.3061 -9.3061 -9.1550 -9.1550 -4.3865 -4.3865 4.0350 4.0350 4.9833 4.9833 5.2281 5.2281 10.6298 10.6298 11.3439 11.3439 11.3687 11.3687 12.6116 12.6116 k = 0.1942 0.1121 0.3171 ( 1562 PWs) bands (ev): -27.5030 -27.5030 -10.3593 -10.3593 -9.2998 -9.2998 -9.1522 -9.1522 -4.4052 -4.4052 4.0773 4.0773 5.0067 5.0067 5.2608 5.2608 10.5859 10.5859 11.2800 11.2800 11.3055 11.3055 12.4837 12.4837 k = 0.1875 0.1083 0.3062 ( 1562 PWs) bands (ev): -27.5037 -27.5037 -10.3551 -10.3551 -9.2931 -9.2931 -9.1495 -9.1495 -4.4250 -4.4250 4.1237 4.1237 5.0321 5.0321 5.2937 5.2937 10.5450 10.5450 11.2168 11.2168 11.2423 11.2423 12.3586 12.3586 k = 0.1808 0.1044 0.2953 ( 1562 PWs) bands (ev): -27.5043 -27.5043 -10.3507 -10.3507 -9.2861 -9.2861 -9.1469 -9.1469 -4.4458 -4.4458 4.1742 4.1742 5.0595 5.0595 5.3266 5.3266 10.5070 10.5070 11.1544 11.1544 11.1790 11.1790 12.2369 12.2369 k = 0.1741 0.1005 0.2843 ( 1562 PWs) bands (ev): -27.5050 -27.5050 -10.3462 -10.3462 -9.2788 -9.2788 -9.1443 -9.1443 -4.4676 -4.4676 4.2286 4.2286 5.0888 5.0888 5.3594 5.3594 10.4720 10.4720 11.0927 11.0927 11.1159 11.1159 12.1189 12.1189 k = 0.1674 0.0967 0.2734 ( 1558 PWs) bands (ev): -27.5057 -27.5057 -10.3416 -10.3416 -9.2712 -9.2712 -9.1419 -9.1419 -4.4901 -4.4901 4.2867 4.2867 5.1198 5.1198 5.3921 5.3921 10.4399 10.4399 11.0309 11.0309 11.0540 11.0540 12.0049 12.0049 k = 0.1607 0.0928 0.2624 ( 1566 PWs) bands (ev): -27.5063 -27.5063 -10.3370 -10.3370 -9.2634 -9.2634 -9.1396 -9.1396 -4.5132 -4.5132 4.3484 4.3484 5.1524 5.1524 5.4245 5.4245 10.4107 10.4107 10.9676 10.9676 10.9947 10.9947 11.8950 11.8950 k = 0.1540 0.0889 0.2515 ( 1566 PWs) bands (ev): -27.5070 -27.5070 -10.3323 -10.3323 -9.2553 -9.2553 -9.1373 -9.1373 -4.5369 -4.5369 4.4134 4.4134 5.1866 5.1866 5.4566 5.4566 10.3845 10.3845 10.9022 10.9022 10.9385 10.9385 11.7892 11.7892 k = 0.1473 0.0851 0.2406 ( 1566 PWs) bands (ev): -27.5077 -27.5077 -10.3276 -10.3276 -9.2470 -9.2470 -9.1352 -9.1352 -4.5609 -4.5609 4.4815 4.4815 5.2221 5.2221 5.4882 5.4882 10.3612 10.3612 10.8351 10.8351 10.8853 10.8853 11.6873 11.6873 k = 0.1406 0.0812 0.2296 ( 1560 PWs) bands (ev): -27.5083 -27.5083 -10.3230 -10.3230 -9.2386 -9.2386 -9.1332 -9.1332 -4.5852 -4.5852 4.5524 4.5524 5.2589 5.2589 5.5193 5.5193 10.3408 10.3408 10.7667 10.7667 10.8347 10.8347 11.5892 11.5892 k = 0.1339 0.0773 0.2187 ( 1560 PWs) bands (ev): -27.5090 -27.5090 -10.3184 -10.3184 -9.2301 -9.2301 -9.1313 -9.1313 -4.6096 -4.6096 4.6259 4.6259 5.2967 5.2967 5.5497 5.5497 10.3232 10.3232 10.6973 10.6973 10.7865 10.7865 11.4945 11.4945 k = 0.1272 0.0735 0.2078 ( 1560 PWs) bands (ev): -27.5096 -27.5096 -10.3138 -10.3138 -9.2215 -9.2215 -9.1295 -9.1295 -4.6339 -4.6339 4.7018 4.7018 5.3353 5.3353 5.5794 5.5794 10.3083 10.3083 10.6272 10.6272 10.7406 10.7406 11.4029 11.4029 k = 0.1205 0.0696 0.1968 ( 1556 PWs) bands (ev): -27.5102 -27.5102 -10.3093 -10.3093 -9.2129 -9.2129 -9.1278 -9.1278 -4.6581 -4.6581 4.7795 4.7795 5.3746 5.3746 5.6083 5.6083 10.2961 10.2961 10.5564 10.5564 10.6970 10.6970 11.3138 11.3138 k = 0.1138 0.0657 0.1859 ( 1556 PWs) bands (ev): -27.5108 -27.5108 -10.3050 -10.3050 -9.2043 -9.2043 -9.1262 -9.1262 -4.6819 -4.6819 4.8589 4.8589 5.4144 5.4144 5.6363 5.6363 10.2864 10.2864 10.4853 10.4853 10.6556 10.6556 11.2268 11.2268 k = 0.1071 0.0619 0.1750 ( 1556 PWs) bands (ev): -27.5114 -27.5114 -10.3008 -10.3008 -9.1958 -9.1958 -9.1247 -9.1247 -4.7053 -4.7053 4.9395 4.9395 5.4543 5.4543 5.6632 5.6632 10.2791 10.2791 10.4138 10.4138 10.6166 10.6166 11.1414 11.1414 k = 0.1004 0.0580 0.1640 ( 1554 PWs) bands (ev): -27.5120 -27.5120 -10.2967 -10.2967 -9.1874 -9.1874 -9.1233 -9.1233 -4.7281 -4.7281 5.0208 5.0208 5.4941 5.4941 5.6891 5.6891 10.2740 10.2740 10.3423 10.3423 10.5798 10.5798 11.0575 11.0575 k = 0.0938 0.0541 0.1531 ( 1558 PWs) bands (ev): -27.5125 -27.5125 -10.2928 -10.2928 -9.1792 -9.1792 -9.1220 -9.1220 -4.7501 -4.7501 5.1024 5.1024 5.5335 5.5335 5.7138 5.7138 10.2685 10.2685 10.2733 10.2733 10.5454 10.5454 10.9749 10.9749 k = 0.0871 0.0503 0.1422 ( 1554 PWs) bands (ev): -27.5130 -27.5130 -10.2891 -10.2891 -9.1712 -9.1712 -9.1208 -9.1208 -4.7713 -4.7713 5.1836 5.1836 5.5723 5.5723 5.7373 5.7373 10.1992 10.1992 10.2700 10.2700 10.5132 10.5132 10.8941 10.8941 k = 0.0804 0.0464 0.1312 ( 1554 PWs) bands (ev): -27.5135 -27.5135 -10.2856 -10.2856 -9.1636 -9.1636 -9.1197 -9.1197 -4.7915 -4.7915 5.2639 5.2639 5.6102 5.6102 5.7597 5.7597 10.1282 10.1282 10.2704 10.2704 10.4834 10.4834 10.8155 10.8156 k = 0.0737 0.0425 0.1203 ( 1552 PWs) bands (ev): -27.5140 -27.5140 -10.2823 -10.2823 -9.1563 -9.1563 -9.1186 -9.1186 -4.8106 -4.8106 5.3425 5.3425 5.6467 5.6467 5.7807 5.7807 10.0577 10.0577 10.2722 10.2722 10.4559 10.4559 10.7402 10.7402 k = 0.0670 0.0387 0.1094 ( 1552 PWs) bands (ev): -27.5144 -27.5144 -10.2792 -10.2792 -9.1494 -9.1494 -9.1177 -9.1177 -4.8284 -4.8284 5.4186 5.4186 5.6818 5.6818 5.8005 5.8005 9.9881 9.9881 10.2751 10.2751 10.4308 10.4308 10.6689 10.6689 k = 0.0603 0.0348 0.0984 ( 1552 PWs) bands (ev): -27.5148 -27.5148 -10.2764 -10.2764 -9.1430 -9.1430 -9.1169 -9.1169 -4.8449 -4.8449 5.4912 5.4912 5.7150 5.7150 5.8190 5.8190 9.9201 9.9201 10.2789 10.2789 10.4080 10.4080 10.6026 10.6026 k = 0.0536 0.0309 0.0875 ( 1552 PWs) bands (ev): -27.5151 -27.5151 -10.2739 -10.2739 -9.1371 -9.1371 -9.1162 -9.1162 -4.8600 -4.8600 5.5592 5.5592 5.7463 5.7463 5.8363 5.8363 9.8544 9.8544 10.2831 10.2831 10.3876 10.3876 10.5423 10.5423 k = 0.0469 0.0271 0.0765 ( 1553 PWs) bands (ev): -27.5154 -27.5154 -10.2716 -10.2716 -9.1317 -9.1317 -9.1155 -9.1155 -4.8735 -4.8735 5.6212 5.6212 5.7756 5.7756 5.8523 5.8523 9.7919 9.7919 10.2876 10.2876 10.3696 10.3696 10.4886 10.4886 k = 0.0402 0.0232 0.0656 ( 1553 PWs) bands (ev): -27.5157 -27.5157 -10.2697 -10.2697 -9.1270 -9.1270 -9.1150 -9.1150 -4.8854 -4.8854 5.6756 5.6756 5.8034 5.8034 5.8670 5.8670 9.7340 9.7340 10.2921 10.2921 10.3539 10.3539 10.4419 10.4419 k = 0.0335 0.0193 0.0547 ( 1545 PWs) bands (ev): -27.5159 -27.5159 -10.2680 -10.2680 -9.1229 -9.1229 -9.1145 -9.1145 -4.8955 -4.8955 5.7207 5.7207 5.8300 5.8300 5.8803 5.8803 9.6818 9.6818 10.2961 10.2961 10.3406 10.3406 10.4026 10.4026 k = 0.0268 0.0155 0.0437 ( 1543 PWs) bands (ev): -27.5161 -27.5161 -10.2666 -10.2666 -9.1196 -9.1196 -9.1141 -9.1141 -4.9040 -4.9040 5.7553 5.7553 5.8555 5.8555 5.8918 5.8918 9.6368 9.6368 10.2993 10.2993 10.3294 10.3294 10.3712 10.3712 k = 0.0201 0.0116 0.0328 ( 1539 PWs) bands (ev): -27.5163 -27.5163 -10.2655 -10.2655 -9.1169 -9.1169 -9.1138 -9.1138 -4.9106 -4.9106 5.7796 5.7796 5.8789 5.8789 5.9013 5.9013 9.6003 9.6003 10.3015 10.3015 10.3198 10.3198 10.3483 10.3483 k = 0.0134 0.0077 0.0219 ( 1541 PWs) bands (ev): -27.5164 -27.5164 -10.2647 -10.2647 -9.1150 -9.1150 -9.1136 -9.1136 -4.9153 -4.9153 5.7953 5.7953 5.8978 5.8978 5.9084 5.9084 9.5732 9.5732 10.3023 10.3023 10.3113 10.3113 10.3345 10.3345 k = 0.0067 0.0039 0.0109 ( 1549 PWs) bands (ev): -27.5164 -27.5164 -10.2643 -10.2643 -9.1138 -9.1138 -9.1135 -9.1135 -4.9182 -4.9182 5.8040 5.8040 5.9101 5.9101 5.9129 5.9129 9.5566 9.5566 10.3022 10.3022 10.3045 10.3045 10.3285 10.3285 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -27.5165 -27.5165 -10.2641 -10.2641 -9.1134 -9.1134 -9.1134 -9.1134 -4.9192 -4.9192 5.8067 5.8067 5.9143 5.9143 5.9143 5.9143 9.5510 9.5510 10.3020 10.3020 10.3020 10.3020 10.3270 10.3270 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -27.5165 -27.5165 -10.2641 -10.2641 -9.1134 -9.1134 -9.1134 -9.1134 -4.9192 -4.9192 5.8067 5.8067 5.9143 5.9143 5.9143 5.9143 9.5510 9.5510 10.3020 10.3020 10.3020 10.3020 10.3270 10.3270 k = 0.0109 0.0063 0.0044 ( 1546 PWs) bands (ev): -27.5164 -27.5164 -10.2643 -10.2643 -9.1138 -9.1138 -9.1135 -9.1135 -4.9182 -4.9182 5.8040 5.8040 5.9104 5.9104 5.9126 5.9126 9.5566 9.5566 10.3028 10.3028 10.3040 10.3040 10.3284 10.3284 k = 0.0217 0.0126 0.0089 ( 1540 PWs) bands (ev): -27.5164 -27.5164 -10.2647 -10.2647 -9.1150 -9.1150 -9.1135 -9.1135 -4.9154 -4.9154 5.7956 5.7956 5.8990 5.8990 5.9074 5.9074 9.5730 9.5730 10.3049 10.3049 10.3100 10.3100 10.3330 10.3330 k = 0.0326 0.0188 0.0133 ( 1549 PWs) bands (ev): -27.5163 -27.5163 -10.2655 -10.2655 -9.1170 -9.1170 -9.1137 -9.1137 -4.9107 -4.9107 5.7808 5.7808 5.8811 5.8811 5.8987 5.8987 9.5999 9.5999 10.3080 10.3080 10.3199 10.3199 10.3413 10.3413 k = 0.0435 0.0251 0.0177 ( 1549 PWs) bands (ev): -27.5161 -27.5161 -10.2666 -10.2666 -9.1197 -9.1197 -9.1139 -9.1139 -4.9041 -4.9041 5.7584 5.7584 5.8585 5.8585 5.8867 5.8867 9.6363 9.6363 10.3120 10.3120 10.3338 10.3338 10.3536 10.3536 k = 0.0543 0.0314 0.0222 ( 1555 PWs) bands (ev): -27.5159 -27.5159 -10.2680 -10.2680 -9.1232 -9.1232 -9.1141 -9.1141 -4.8958 -4.8958 5.7271 5.7271 5.8335 5.8335 5.8715 5.8715 9.6813 9.6813 10.3175 10.3175 10.3515 10.3515 10.3701 10.3701 k = 0.0652 0.0377 0.0266 ( 1546 PWs) bands (ev): -27.5157 -27.5157 -10.2696 -10.2696 -9.1274 -9.1274 -9.1144 -9.1144 -4.8856 -4.8856 5.6861 5.6861 5.8075 5.8075 5.8533 5.8533 9.7334 9.7334 10.3253 10.3253 10.3730 10.3730 10.3906 10.3906 k = 0.0761 0.0439 0.0311 ( 1546 PWs) bands (ev): -27.5154 -27.5154 -10.2716 -10.2716 -9.1322 -9.1322 -9.1148 -9.1148 -4.8738 -4.8738 5.6360 5.6360 5.7811 5.7811 5.8323 5.8323 9.7905 9.7905 10.3368 10.3368 10.3982 10.3982 10.4149 10.4149 k = 0.0870 0.0502 0.0355 ( 1546 PWs) bands (ev): -27.5151 -27.5151 -10.2738 -10.2738 -9.1378 -9.1378 -9.1152 -9.1152 -4.8602 -4.8602 5.5781 5.5781 5.7539 5.7539 5.8086 5.8086 9.8504 9.8504 10.3539 10.3539 10.4270 10.4270 10.4430 10.4430 k = 0.0978 0.0565 0.0399 ( 1543 PWs) bands (ev): -27.5148 -27.5148 -10.2764 -10.2764 -9.1439 -9.1439 -9.1157 -9.1157 -4.8451 -4.8451 5.5137 5.5137 5.7257 5.7257 5.7824 5.7824 9.9098 9.9098 10.3790 10.3790 10.4593 10.4593 10.4746 10.4746 k = 0.1087 0.0628 0.0444 ( 1543 PWs) bands (ev): -27.5144 -27.5144 -10.2791 -10.2791 -9.1506 -9.1506 -9.1162 -9.1162 -4.8285 -4.8285 5.4441 5.4441 5.6963 5.6963 5.7542 5.7542 9.9654 9.9654 10.4150 10.4150 10.4951 10.4951 10.5098 10.5098 k = 0.1196 0.0690 0.0488 ( 1543 PWs) bands (ev): -27.5140 -27.5140 -10.2822 -10.2822 -9.1578 -9.1578 -9.1167 -9.1167 -4.8104 -4.8104 5.3702 5.3702 5.6656 5.6656 5.7239 5.7239 10.0139 10.0139 10.4645 10.4645 10.5342 10.5342 10.5485 10.5485 k = 0.1304 0.0753 0.0532 ( 1546 PWs) bands (ev): -27.5135 -27.5135 -10.2855 -10.2855 -9.1654 -9.1654 -9.1173 -9.1173 -4.7910 -4.7910 5.2930 5.2930 5.6336 5.6336 5.6920 5.6920 10.0539 10.0539 10.5284 10.5284 10.5767 10.5767 10.5907 10.5907 k = 0.1413 0.0816 0.0577 ( 1546 PWs) bands (ev): -27.5131 -27.5131 -10.2891 -10.2891 -9.1735 -9.1735 -9.1179 -9.1179 -4.7703 -4.7703 5.2132 5.2132 5.6004 5.6004 5.6587 5.6587 10.0858 10.0858 10.6047 10.6047 10.6224 10.6224 10.6375 10.6375 k = 0.1522 0.0879 0.0621 ( 1546 PWs) bands (ev): -27.5126 -27.5126 -10.2928 -10.2928 -9.1819 -9.1819 -9.1186 -9.1186 -4.7485 -4.7485 5.1314 5.1314 5.5663 5.5663 5.6241 5.6241 10.1112 10.1112 10.6713 10.6713 10.6776 10.6776 10.7023 10.7023 k = 0.1630 0.0941 0.0666 ( 1552 PWs) bands (ev): -27.5120 -27.5120 -10.2968 -10.2968 -9.1906 -9.1906 -9.1193 -9.1193 -4.7255 -4.7255 5.0482 5.0482 5.5313 5.5313 5.5886 5.5886 10.1324 10.1324 10.7232 10.7232 10.7323 10.7323 10.7974 10.7974 k = 0.1739 0.1004 0.0710 ( 1552 PWs) bands (ev): -27.5115 -27.5115 -10.3010 -10.3010 -9.1996 -9.1996 -9.1200 -9.1200 -4.7017 -4.7017 4.9642 4.9642 5.4957 5.4957 5.5523 5.5523 10.1512 10.1512 10.7783 10.7783 10.7875 10.7875 10.9017 10.9017 k = 0.1848 0.1067 0.0754 ( 1552 PWs) bands (ev): -27.5109 -27.5109 -10.3054 -10.3054 -9.2088 -9.2088 -9.1207 -9.1207 -4.6770 -4.6770 4.8798 4.8798 5.4597 5.4597 5.5155 5.5155 10.1691 10.1691 10.8363 10.8363 10.8452 10.8452 11.0111 11.0111 k = 0.1957 0.1130 0.0799 ( 1552 PWs) bands (ev): -27.5103 -27.5103 -10.3099 -10.3099 -9.2181 -9.2181 -9.1215 -9.1215 -4.6516 -4.6516 4.7953 4.7953 5.4234 5.4234 5.4783 5.4783 10.1869 10.1869 10.8973 10.8973 10.9058 10.9058 11.1240 11.1240 k = 0.2065 0.1192 0.0843 ( 1552 PWs) bands (ev): -27.5097 -27.5097 -10.3146 -10.3146 -9.2275 -9.2275 -9.1223 -9.1223 -4.6255 -4.6255 4.7112 4.7112 5.3869 5.3869 5.4411 5.4411 10.2056 10.2056 10.9612 10.9612 10.9692 10.9692 11.2389 11.2389 k = 0.2174 0.1255 0.0887 ( 1555 PWs) bands (ev): -27.5091 -27.5091 -10.3194 -10.3194 -9.2369 -9.2369 -9.1231 -9.1231 -4.5990 -4.5990 4.6278 4.6278 5.3506 5.3506 5.4039 5.4039 10.2255 10.2255 11.0279 11.0279 11.0355 11.0355 11.3547 11.3547 k = 0.2283 0.1318 0.0932 ( 1555 PWs) bands (ev): -27.5085 -27.5085 -10.3243 -10.3243 -9.2463 -9.2463 -9.1239 -9.1239 -4.5721 -4.5721 4.5453 4.5453 5.3145 5.3145 5.3669 5.3669 10.2472 10.2472 11.0974 11.0974 11.1045 11.1045 11.4706 11.4706 k = 0.2391 0.1381 0.0976 ( 1558 PWs) bands (ev): -27.5079 -27.5079 -10.3293 -10.3293 -9.2557 -9.2557 -9.1247 -9.1247 -4.5449 -4.5449 4.4642 4.4642 5.2787 5.2787 5.3303 5.3303 10.2709 10.2709 11.1695 11.1695 11.1763 11.1763 11.5854 11.5854 k = 0.2500 0.1443 0.1021 ( 1558 PWs) bands (ev): -27.5073 -27.5073 -10.3343 -10.3343 -9.2649 -9.2649 -9.1256 -9.1256 -4.5176 -4.5176 4.3845 4.3845 5.2435 5.2435 5.2943 5.2943 10.2967 10.2967 11.2443 11.2443 11.2507 11.2507 11.6983 11.6983 k = 0.2609 0.1506 0.1065 ( 1564 PWs) bands (ev): -27.5066 -27.5066 -10.3394 -10.3394 -9.2740 -9.2740 -9.1264 -9.1264 -4.4903 -4.4903 4.3066 4.3066 5.2090 5.2090 5.2589 5.2589 10.3250 10.3250 11.3215 11.3215 11.3276 11.3276 11.8082 11.8082 k = 0.2717 0.1569 0.1109 ( 1564 PWs) bands (ev): -27.5060 -27.5060 -10.3445 -10.3445 -9.2829 -9.2829 -9.1272 -9.1272 -4.4631 -4.4631 4.2307 4.2307 5.1753 5.1753 5.2243 5.2243 10.3557 10.3557 11.4012 11.4012 11.4069 11.4069 11.9142 11.9142 k = 0.2826 0.1632 0.1154 ( 1573 PWs) bands (ev): -27.5054 -27.5054 -10.3496 -10.3496 -9.2916 -9.2916 -9.1280 -9.1280 -4.4362 -4.4362 4.1569 4.1569 5.1424 5.1424 5.1907 5.1907 10.3890 10.3890 11.4831 11.4831 11.4886 11.4886 12.0151 12.0151 k = 0.2935 0.1694 0.1198 ( 1573 PWs) bands (ev): -27.5048 -27.5048 -10.3546 -10.3546 -9.3001 -9.3001 -9.1288 -9.1288 -4.4095 -4.4095 4.0856 4.0856 5.1105 5.1105 5.1581 5.1581 10.4249 10.4249 11.5671 11.5671 11.5725 11.5725 12.1098 12.1098 k = 0.3043 0.1757 0.1242 ( 1570 PWs) bands (ev): -27.5042 -27.5042 -10.3596 -10.3596 -9.3083 -9.3083 -9.1296 -9.1296 -4.3834 -4.3834 4.0167 4.0167 5.0798 5.0798 5.1266 5.1266 10.4634 10.4634 11.6531 11.6531 11.6584 11.6584 12.1971 12.1971 k = 0.3152 0.1820 0.1287 ( 1576 PWs) bands (ev): -27.5036 -27.5036 -10.3645 -10.3645 -9.3161 -9.3161 -9.1304 -9.1304 -4.3579 -4.3579 3.9506 3.9506 5.0503 5.0503 5.0964 5.0964 10.5045 10.5045 11.7409 11.7409 11.7461 11.7461 12.2760 12.2760 k = 0.3261 0.1883 0.1331 ( 1582 PWs) bands (ev): -27.5030 -27.5030 -10.3693 -10.3693 -9.3236 -9.3236 -9.1311 -9.1311 -4.3331 -4.3331 3.8874 3.8874 5.0220 5.0220 5.0675 5.0675 10.5480 10.5480 11.8302 11.8302 11.8355 11.8355 12.3452 12.3452 k = 0.3370 0.1945 0.1376 ( 1585 PWs) bands (ev): -27.5025 -27.5025 -10.3740 -10.3740 -9.3308 -9.3308 -9.1318 -9.1318 -4.3091 -4.3091 3.8272 3.8272 4.9951 4.9951 5.0400 5.0400 10.5940 10.5940 11.9208 11.9208 11.9262 11.9262 12.4040 12.4040 k = 0.3478 0.2008 0.1420 ( 1585 PWs) bands (ev): -27.5019 -27.5019 -10.3784 -10.3784 -9.3376 -9.3376 -9.1325 -9.1325 -4.2860 -4.2860 3.7702 3.7702 4.9697 4.9697 5.0139 5.0139 10.6421 10.6421 12.0123 12.0123 12.0180 12.0180 12.4514 12.4514 k = 0.3587 0.2071 0.1464 ( 1579 PWs) bands (ev): -27.5014 -27.5014 -10.3827 -10.3827 -9.3439 -9.3439 -9.1332 -9.1332 -4.2640 -4.2640 3.7165 3.7165 4.9457 4.9457 4.9894 4.9894 10.6923 10.6923 12.1044 12.1044 12.1105 12.1105 12.4870 12.4870 k = 0.3696 0.2134 0.1509 ( 1579 PWs) bands (ev): -27.5010 -27.5010 -10.3868 -10.3868 -9.3499 -9.3499 -9.1338 -9.1338 -4.2432 -4.2432 3.6663 3.6663 4.9233 4.9233 4.9665 4.9665 10.7442 10.7442 12.1966 12.1966 12.2032 12.2032 12.5108 12.5108 k = 0.3804 0.2196 0.1553 ( 1585 PWs) bands (ev): -27.5005 -27.5005 -10.3907 -10.3907 -9.3554 -9.3554 -9.1344 -9.1344 -4.2236 -4.2236 3.6196 3.6196 4.9025 4.9025 4.9453 4.9453 10.7976 10.7976 12.2883 12.2883 12.2956 12.2956 12.5230 12.5230 k = 0.3913 0.2259 0.1597 ( 1586 PWs) bands (ev): -27.5001 -27.5001 -10.3943 -10.3943 -9.3605 -9.3605 -9.1349 -9.1349 -4.2054 -4.2054 3.5765 3.5765 4.8833 4.8833 4.9257 4.9257 10.8520 10.8520 12.3790 12.3790 12.3868 12.3868 12.5245 12.5245 k = 0.4022 0.2322 0.1642 ( 1586 PWs) bands (ev): -27.4997 -27.4997 -10.3976 -10.3976 -9.3651 -9.3651 -9.1354 -9.1354 -4.1886 -4.1886 3.5373 3.5373 4.8659 4.8659 4.9079 4.9079 10.9069 10.9069 12.4677 12.4677 12.4745 12.4745 12.5180 12.5180 k = 0.4130 0.2385 0.1686 ( 1580 PWs) bands (ev): -27.4994 -27.4994 -10.4006 -10.4006 -9.3693 -9.3693 -9.1358 -9.1358 -4.1733 -4.1733 3.5019 3.5019 4.8502 4.8502 4.8918 4.8918 10.9616 10.9616 12.4960 12.4960 12.5535 12.5535 12.5666 12.5666 k = 0.4239 0.2447 0.1731 ( 1574 PWs) bands (ev): -27.4991 -27.4991 -10.4033 -10.4033 -9.3730 -9.3730 -9.1362 -9.1362 -4.1596 -4.1596 3.4705 3.4705 4.8363 4.8363 4.8776 4.8776 11.0153 11.0153 12.4736 12.4736 12.6353 12.6353 12.6489 12.6489 k = 0.4348 0.2510 0.1775 ( 1574 PWs) bands (ev): -27.4988 -27.4988 -10.4057 -10.4057 -9.3762 -9.3762 -9.1366 -9.1366 -4.1476 -4.1476 3.4431 3.4431 4.8241 4.8241 4.8652 4.8652 11.0669 11.0669 12.4459 12.4459 12.7116 12.7116 12.7267 12.7267 k = 0.4457 0.2573 0.1819 ( 1568 PWs) bands (ev): -27.4985 -27.4985 -10.4077 -10.4077 -9.3789 -9.3789 -9.1369 -9.1369 -4.1374 -4.1374 3.4198 3.4198 4.8138 4.8138 4.8546 4.8546 11.1152 11.1152 12.4157 12.4157 12.7809 12.7809 12.7977 12.7977 k = 0.4565 0.2636 0.1864 ( 1562 PWs) bands (ev): -27.4984 -27.4984 -10.4094 -10.4094 -9.3811 -9.3811 -9.1371 -9.1371 -4.1289 -4.1289 3.4006 3.4006 4.8053 4.8053 4.8460 4.8460 11.1587 11.1587 12.3858 12.3858 12.8414 12.8414 12.8599 12.8599 k = 0.4674 0.2698 0.1908 ( 1562 PWs) bands (ev): -27.4982 -27.4982 -10.4107 -10.4107 -9.3829 -9.3829 -9.1373 -9.1373 -4.1223 -4.1223 3.3857 3.3857 4.7987 4.7987 4.8392 4.8392 11.1954 11.1954 12.3587 12.3587 12.8912 12.8912 12.9114 12.9114 k = 0.4783 0.2761 0.1952 ( 1562 PWs) bands (ev): -27.4981 -27.4981 -10.4117 -10.4117 -9.3841 -9.3841 -9.1375 -9.1375 -4.1175 -4.1175 3.3750 3.3750 4.7940 4.7940 4.8344 4.8344 11.2235 11.2235 12.3370 12.3370 12.9284 12.9284 12.9500 12.9500 k = 0.4891 0.2824 0.1997 ( 1568 PWs) bands (ev): -27.4980 -27.4980 -10.4122 -10.4122 -9.3849 -9.3849 -9.1375 -9.1375 -4.1147 -4.1147 3.3685 3.3685 4.7912 4.7912 4.8315 4.8315 11.2413 11.2413 12.3229 12.3229 12.9514 12.9514 12.9740 12.9740 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1376 -9.1376 -4.1137 -4.1137 3.3664 3.3664 4.7902 4.7902 4.8306 4.8306 11.2473 11.2473 12.3180 12.3180 12.9592 12.9592 12.9821 12.9821 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1376 -9.1376 -4.1137 -4.1137 3.3664 3.3664 4.7902 4.7902 4.8306 4.8306 11.2473 11.2473 12.3180 12.3180 12.9592 12.9592 12.9821 12.9821 k = 0.5039 0.2774 0.2105 ( 1565 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1378 -9.1378 -4.1142 -4.1142 3.3680 3.3680 4.7904 4.7904 4.8307 4.8307 11.2464 11.2464 12.3148 12.3148 12.9597 12.9597 12.9828 12.9828 k = 0.5078 0.2661 0.2169 ( 1557 PWs) bands (ev): -27.4980 -27.4980 -10.4123 -10.4123 -9.3849 -9.3849 -9.1383 -9.1383 -4.1157 -4.1157 3.3726 3.3726 4.7907 4.7907 4.8310 4.8310 11.2435 11.2435 12.3051 12.3051 12.9605 12.9605 12.9860 12.9860 k = 0.5117 0.2548 0.2233 ( 1557 PWs) bands (ev): -27.4979 -27.4979 -10.4121 -10.4121 -9.3845 -9.3845 -9.1393 -9.1393 -4.1182 -4.1182 3.3804 3.3804 4.7913 4.7913 4.8316 4.8316 11.2388 11.2388 12.2887 12.2887 12.9599 12.9599 12.9938 12.9938 k = 0.5156 0.2436 0.2296 ( 1558 PWs) bands (ev): -27.4978 -27.4978 -10.4119 -10.4119 -9.3840 -9.3840 -9.1405 -9.1405 -4.1217 -4.1217 3.3913 3.3913 4.7919 4.7919 4.8325 4.8325 11.2321 11.2321 12.2656 12.2656 12.9573 12.9573 13.0077 13.0077 k = 0.5195 0.2323 0.2360 ( 1564 PWs) bands (ev): -27.4978 -27.4978 -10.4116 -10.4116 -9.3834 -9.3834 -9.1422 -9.1422 -4.1261 -4.1261 3.4051 3.4051 4.7925 4.7925 4.8339 4.8339 11.2234 11.2234 12.2362 12.2362 12.9532 12.9532 13.0279 13.0279 k = 0.5234 0.2210 0.2424 ( 1564 PWs) bands (ev): -27.4976 -27.4976 -10.4112 -10.4112 -9.3827 -9.3827 -9.1442 -9.1442 -4.1314 -4.1314 3.4219 3.4219 4.7929 4.7929 4.8359 4.8359 11.2126 11.2126 12.2010 12.2010 12.9482 12.9482 13.0542 13.0542 k = 0.5273 0.2097 0.2488 ( 1558 PWs) bands (ev): -27.4975 -27.4975 -10.4108 -10.4108 -9.3818 -9.3818 -9.1465 -9.1465 -4.1376 -4.1376 3.4416 3.4416 4.7929 4.7929 4.8387 4.8387 11.1994 11.1994 12.1612 12.1612 12.9428 12.9428 13.0860 13.0860 k = 0.5312 0.1985 0.2552 ( 1558 PWs) bands (ev): -27.4974 -27.4974 -10.4104 -10.4104 -9.3807 -9.3807 -9.1492 -9.1492 -4.1446 -4.1446 3.4641 3.4641 4.7924 4.7924 4.8423 4.8423 11.1834 11.1834 12.1186 12.1186 12.9373 12.9373 13.1226 13.1226 k = 0.5352 0.1872 0.2615 ( 1563 PWs) bands (ev): -27.4972 -27.4972 -10.4099 -10.4099 -9.3796 -9.3796 -9.1521 -9.1521 -4.1524 -4.1524 3.4894 3.4894 4.7913 4.7913 4.8467 4.8467 11.1639 11.1639 12.0749 12.0749 12.9323 12.9323 13.1628 13.1628 k = 0.5391 0.1759 0.2679 ( 1567 PWs) bands (ev): -27.4970 -27.4970 -10.4094 -10.4094 -9.3782 -9.3782 -9.1553 -9.1553 -4.1609 -4.1609 3.5172 3.5172 4.7896 4.7896 4.8520 4.8520 11.1400 11.1400 12.0322 12.0322 12.9280 12.9280 13.2053 13.2053 k = 0.5430 0.1646 0.2743 ( 1571 PWs) bands (ev): -27.4968 -27.4968 -10.4088 -10.4088 -9.3768 -9.3768 -9.1588 -9.1588 -4.1701 -4.1701 3.5476 3.5476 4.7872 4.7872 4.8582 4.8582 11.1111 11.1111 11.9927 11.9927 12.9247 12.9247 13.2483 13.2483 k = 0.5469 0.1534 0.2807 ( 1571 PWs) bands (ev): -27.4966 -27.4966 -10.4082 -10.4082 -9.3752 -9.3752 -9.1625 -9.1625 -4.1799 -4.1799 3.5803 3.5803 4.7843 4.7843 4.8651 4.8651 11.0761 11.0761 11.9583 11.9583 12.9228 12.9228 13.2898 13.2898 k = 0.5508 0.1421 0.2870 ( 1569 PWs) bands (ev): -27.4964 -27.4964 -10.4077 -10.4077 -9.3735 -9.3735 -9.1664 -9.1664 -4.1902 -4.1902 3.6152 3.6152 4.7807 4.7807 4.8727 4.8727 11.0344 11.0344 11.9307 11.9307 12.9224 12.9224 13.3275 13.3275 k = 0.5547 0.1308 0.2934 ( 1569 PWs) bands (ev): -27.4962 -27.4962 -10.4071 -10.4071 -9.3716 -9.3716 -9.1704 -9.1704 -4.2010 -4.2010 3.6523 3.6523 4.7765 4.7765 4.8809 4.8809 10.9857 10.9857 11.9112 11.9112 12.9238 12.9238 13.3588 13.3588 k = 0.5586 0.1195 0.2998 ( 1567 PWs) bands (ev): -27.4960 -27.4960 -10.4065 -10.4065 -9.3696 -9.3696 -9.1746 -9.1746 -4.2122 -4.2122 3.6913 3.6913 4.7717 4.7717 4.8898 4.8898 10.9302 10.9302 11.9002 11.9002 12.9273 12.9273 13.3809 13.3809 k = 0.5625 0.1083 0.3062 ( 1565 PWs) bands (ev): -27.4957 -27.4957 -10.4060 -10.4060 -9.3675 -9.3675 -9.1790 -9.1790 -4.2237 -4.2237 3.7321 3.7321 4.7662 4.7662 4.8993 4.8993 10.8682 10.8682 11.8981 11.8981 12.9329 12.9329 13.3916 13.3916 k = 0.5664 0.0970 0.3126 ( 1565 PWs) bands (ev): -27.4955 -27.4955 -10.4055 -10.4055 -9.3652 -9.3652 -9.1834 -9.1834 -4.2355 -4.2355 3.7745 3.7745 4.7601 4.7601 4.9092 4.9092 10.8008 10.8008 11.9044 11.9044 12.9408 12.9408 13.3895 13.3895 k = 0.5703 0.0857 0.3189 ( 1569 PWs) bands (ev): -27.4952 -27.4952 -10.4050 -10.4050 -9.3629 -9.3629 -9.1878 -9.1878 -4.2475 -4.2475 3.8183 3.8183 4.7534 4.7534 4.9196 4.9196 10.7288 10.7288 11.9187 11.9187 12.9511 12.9511 13.3748 13.3748 k = 0.5742 0.0744 0.3253 ( 1570 PWs) bands (ev): -27.4950 -27.4950 -10.4045 -10.4045 -9.3604 -9.3604 -9.1923 -9.1923 -4.2596 -4.2596 3.8635 3.8635 4.7460 4.7460 4.9304 4.9304 10.6532 10.6532 11.9403 11.9403 12.9639 12.9639 13.3492 13.3492 k = 0.5781 0.0631 0.3317 ( 1570 PWs) bands (ev): -27.4948 -27.4948 -10.4040 -10.4040 -9.3579 -9.3579 -9.1967 -9.1967 -4.2717 -4.2717 3.9098 3.9098 4.7378 4.7378 4.9416 4.9416 10.5750 10.5750 11.9686 11.9686 12.9792 12.9792 13.3155 13.3155 k = 0.5820 0.0519 0.3381 ( 1570 PWs) bands (ev): -27.4945 -27.4945 -10.4036 -10.4036 -9.3553 -9.3553 -9.2011 -9.2011 -4.2838 -4.2838 3.9571 3.9571 4.7290 4.7290 4.9532 4.9532 10.4950 10.4950 12.0029 12.0029 12.9969 12.9969 13.2767 13.2767 k = 0.5859 0.0406 0.3445 ( 1566 PWs) bands (ev): -27.4943 -27.4943 -10.4032 -10.4032 -9.3527 -9.3527 -9.2053 -9.2053 -4.2958 -4.2958 4.0051 4.0051 4.7194 4.7194 4.9651 4.9651 10.4140 10.4140 12.0425 12.0425 13.0171 13.0171 13.2355 13.2355 k = 0.5898 0.0293 0.3508 ( 1569 PWs) bands (ev): -27.4941 -27.4941 -10.4029 -10.4029 -9.3501 -9.3501 -9.2094 -9.2094 -4.3077 -4.3077 4.0537 4.0537 4.7091 4.7091 4.9774 4.9774 10.3325 10.3325 12.0871 12.0871 13.0395 13.0395 13.1947 13.1947 k = 0.5938 0.0180 0.3572 ( 1567 PWs) bands (ev): -27.4939 -27.4939 -10.4026 -10.4026 -9.3475 -9.3475 -9.2134 -9.2134 -4.3194 -4.3194 4.1027 4.1027 4.6980 4.6980 4.9899 4.9899 10.2511 10.2511 12.1359 12.1359 13.0632 13.0632 13.1568 13.1568 k = 0.5977 0.0068 0.3636 ( 1567 PWs) bands (ev): -27.4937 -27.4937 -10.4023 -10.4023 -9.3449 -9.3449 -9.2170 -9.2170 -4.3308 -4.3308 4.1520 4.1520 4.6860 4.6860 5.0026 5.0026 10.1703 10.1703 12.1884 12.1884 13.0831 13.0831 13.1286 13.1286 k = 0.6016-0.0045 0.3700 ( 1567 PWs) bands (ev): -27.4935 -27.4935 -10.4021 -10.4021 -9.3424 -9.3424 -9.2205 -9.2205 -4.3419 -4.3419 4.2013 4.2013 4.6734 4.6734 5.0156 5.0156 10.0903 10.0903 12.2440 12.2440 13.0755 13.0755 13.1348 13.1348 k = 0.6055-0.0158 0.3764 ( 1573 PWs) bands (ev): -27.4933 -27.4933 -10.4019 -10.4019 -9.3400 -9.3400 -9.2235 -9.2235 -4.3526 -4.3526 4.2505 4.2505 4.6599 4.6599 5.0288 5.0288 10.0116 10.0116 12.3021 12.3021 13.0535 13.0535 13.1631 13.1631 k = 0.6094-0.0271 0.3827 ( 1575 PWs) bands (ev): -27.4931 -27.4931 -10.4016 -10.4016 -9.3377 -9.3377 -9.2263 -9.2263 -4.3630 -4.3630 4.2994 4.2994 4.6458 4.6458 5.0422 5.0422 9.9343 9.9343 12.3620 12.3620 13.0353 13.0353 13.1964 13.1964 k = 0.6133-0.0383 0.3891 ( 1573 PWs) bands (ev): -27.4930 -27.4930 -10.4014 -10.4014 -9.3356 -9.3356 -9.2286 -9.2286 -4.3729 -4.3729 4.3476 4.3476 4.6311 4.6311 5.0558 5.0558 9.8588 9.8588 12.4227 12.4227 13.0238 13.0238 13.2321 13.2321 k = 0.6172-0.0496 0.3955 ( 1571 PWs) bands (ev): -27.4929 -27.4929 -10.4012 -10.4012 -9.3336 -9.3336 -9.2305 -9.2305 -4.3823 -4.3823 4.3949 4.3949 4.6162 4.6162 5.0695 5.0695 9.7852 9.7852 12.4835 12.4835 13.0201 13.0201 13.2695 13.2695 k = 0.6211-0.0609 0.4019 ( 1571 PWs) bands (ev): -27.4928 -27.4928 -10.4010 -10.4010 -9.3319 -9.3319 -9.2319 -9.2319 -4.3912 -4.3912 4.4403 4.4403 4.6018 4.6018 5.0834 5.0834 9.7137 9.7137 12.5432 12.5432 13.0245 13.0245 13.3081 13.3081 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.6184-0.0684 0.4190 ( 1573 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3303 -9.3303 -9.2330 -9.2330 -4.3996 -4.3996 4.4816 4.4816 4.5909 4.5909 5.0960 5.0960 9.6483 9.6483 12.5847 12.5847 13.0330 13.0330 13.3598 13.3598 k = 0.6118-0.0646 0.4297 ( 1573 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3299 -9.3299 -9.2336 -9.2336 -4.3994 -4.3994 4.4827 4.4827 4.5922 4.5922 5.0916 5.0916 9.6597 9.6597 12.5389 12.5389 13.0215 13.0215 13.3882 13.3882 k = 0.6053-0.0608 0.4405 ( 1571 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3293 -9.3293 -9.2345 -9.2345 -4.3991 -4.3991 4.4845 4.4845 4.5944 4.5944 5.0844 5.0844 9.6787 9.6787 12.4710 12.4710 13.0014 13.0014 13.3559 13.3559 k = 0.5987-0.0570 0.4512 ( 1575 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3284 -9.3284 -9.2359 -9.2359 -4.3987 -4.3987 4.4871 4.4871 4.5975 4.5975 5.0745 5.0745 9.7050 9.7050 12.3880 12.3880 12.9724 12.9724 13.3064 13.3064 k = 0.5921-0.0532 0.4620 ( 1574 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3273 -9.3273 -9.2376 -9.2376 -4.3982 -4.3982 4.4903 4.4903 4.6015 4.6015 5.0620 5.0620 9.7385 9.7385 12.2950 12.2950 12.9353 12.9353 13.2668 13.2668 k = 0.5855-0.0494 0.4727 ( 1574 PWs) bands (ev): -27.4926 -27.4926 -10.4008 -10.4008 -9.3259 -9.3259 -9.2396 -9.2396 -4.3976 -4.3976 4.4942 4.4942 4.6064 4.6064 5.0470 5.0470 9.7790 9.7790 12.1954 12.1954 12.8926 12.8926 13.2366 13.2366 k = 0.5789-0.0456 0.4835 ( 1580 PWs) bands (ev): -27.4926 -27.4926 -10.4008 -10.4008 -9.3242 -9.3242 -9.2420 -9.2420 -4.3969 -4.3969 4.4987 4.4987 4.6121 4.6121 5.0298 5.0298 9.8262 9.8262 12.0915 12.0915 12.8471 12.8471 13.2133 13.2133 k = 0.5724-0.0418 0.4942 ( 1580 PWs) bands (ev): -27.4926 -27.4926 -10.4009 -10.4009 -9.3224 -9.3224 -9.2446 -9.2446 -4.3962 -4.3962 4.5039 4.5039 4.6187 4.6187 5.0107 5.0107 9.8798 9.8798 11.9847 11.9847 12.8016 12.8016 13.1947 13.1947 k = 0.5658-0.0380 0.5049 ( 1581 PWs) bands (ev): -27.4925 -27.4925 -10.4009 -10.4009 -9.3203 -9.3203 -9.2475 -9.2475 -4.3954 -4.3954 4.5095 4.5095 4.6262 4.6262 4.9897 4.9897 9.9395 9.9395 11.8760 11.8760 12.7580 12.7580 13.1790 13.1790 k = 0.5592-0.0342 0.5157 ( 1587 PWs) bands (ev): -27.4925 -27.4925 -10.4009 -10.4009 -9.3181 -9.3181 -9.2507 -9.2507 -4.3946 -4.3946 4.5158 4.5158 4.6346 4.6346 4.9673 4.9673 10.0050 10.0050 11.7662 11.7662 12.7177 12.7177 13.1651 13.1651 k = 0.5526-0.0304 0.5264 ( 1587 PWs) bands (ev): -27.4924 -27.4924 -10.4009 -10.4009 -9.3156 -9.3156 -9.2540 -9.2540 -4.3938 -4.3938 4.5224 4.5224 4.6438 4.6438 4.9436 4.9436 10.0758 10.0758 11.6559 11.6559 12.6816 12.6816 13.1523 13.1523 k = 0.5461-0.0266 0.5372 ( 1588 PWs) bands (ev): -27.4924 -27.4924 -10.4010 -10.4010 -9.3130 -9.3130 -9.2575 -9.2575 -4.3930 -4.3930 4.5294 4.5294 4.6539 4.6539 4.9189 4.9189 10.1517 10.1517 11.5455 11.5455 12.6502 12.6502 13.1403 13.1403 k = 0.5395-0.0228 0.5479 ( 1585 PWs) bands (ev): -27.4924 -27.4924 -10.4010 -10.4010 -9.3102 -9.3102 -9.2610 -9.2610 -4.3922 -4.3922 4.5367 4.5367 4.6648 4.6648 4.8937 4.8937 10.2323 10.2323 11.4354 11.4354 12.6238 12.6238 13.1288 13.1288 k = 0.5329-0.0190 0.5587 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3074 -9.3074 -9.2646 -9.2646 -4.3915 -4.3915 4.5441 4.5441 4.6765 4.6765 4.8681 4.8681 10.3172 10.3172 11.3259 11.3259 12.6025 12.6025 13.1178 13.1178 k = 0.5263-0.0152 0.5694 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3045 -9.3045 -9.2681 -9.2681 -4.3909 -4.3909 4.5515 4.5515 4.6890 4.6890 4.8427 4.8427 10.4060 10.4060 11.2173 11.2173 12.5863 12.5863 13.1077 13.1077 k = 0.5197-0.0114 0.5801 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.4011 -10.4011 -9.3017 -9.3017 -9.2715 -9.2715 -4.3904 -4.3904 4.5584 4.5584 4.7020 4.7020 4.8181 4.8181 10.4984 10.4984 11.1097 11.1097 12.5748 12.5748 13.0986 13.0986 k = 0.5132-0.0076 0.5909 ( 1582 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2992 -9.2992 -9.2744 -9.2744 -4.3900 -4.3900 4.5645 4.5645 4.7153 4.7153 4.7953 4.7953 10.5941 10.5941 11.0033 11.0033 12.5676 12.5676 13.0910 13.0910 k = 0.5066-0.0038 0.6016 ( 1574 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2973 -9.2973 -9.2766 -9.2766 -4.3897 -4.3897 4.5690 4.5690 4.7275 4.7275 4.7764 4.7764 10.6925 10.6925 10.8986 10.8986 12.5641 12.5641 13.0858 13.0858 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2966 -9.2966 -9.2774 -9.2774 -4.3896 -4.3896 4.5708 4.5708 4.7336 4.7336 4.7677 4.7677 10.7833 10.7833 10.8058 10.8058 12.5632 12.5632 13.0839 13.0839 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2966 -9.2966 -9.2774 -9.2774 -4.3896 -4.3896 4.5708 4.5708 4.7336 4.7336 4.7677 4.7677 10.7833 10.7833 10.8058 10.8058 12.5632 12.5632 13.0839 13.0839 k = 0.5000 0.0078 0.6013 ( 1580 PWs) bands (ev): -27.4922 -27.4922 -10.4012 -10.4012 -9.2978 -9.2978 -9.2762 -9.2762 -4.3891 -4.3891 4.5641 4.5641 4.7357 4.7357 4.7702 4.7702 10.7845 10.7845 10.8069 10.8069 12.5672 12.5672 13.0854 13.0854 k = 0.5000 0.0156 0.5903 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.4012 -10.4012 -9.3006 -9.3006 -9.2731 -9.2731 -4.3877 -4.3877 4.5457 4.5457 4.7399 4.7399 4.7781 4.7781 10.7879 10.7879 10.8107 10.8107 12.5793 12.5793 13.0900 13.0900 k = 0.5000 0.0234 0.5793 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.4012 -10.4012 -9.3043 -9.3043 -9.2691 -9.2691 -4.3852 -4.3852 4.5190 4.5190 4.7434 4.7434 4.7907 4.7907 10.7931 10.7931 10.8174 10.8174 12.5995 12.5995 13.0976 13.0976 k = 0.5000 0.0312 0.5682 ( 1582 PWs) bands (ev): -27.4924 -27.4924 -10.4013 -10.4013 -9.3083 -9.3083 -9.2646 -9.2646 -4.3818 -4.3818 4.4867 4.4867 4.7459 4.7459 4.8059 4.8059 10.7993 10.7993 10.8279 10.8279 12.6274 12.6274 13.1080 13.1080 k = 0.5000 0.0390 0.5572 ( 1580 PWs) bands (ev): -27.4925 -27.4925 -10.4013 -10.4013 -9.3125 -9.3125 -9.2599 -9.2599 -4.3774 -4.3774 4.4504 4.4504 4.7477 4.7477 4.8218 4.8218 10.8064 10.8064 10.8424 10.8424 12.6629 12.6629 13.1212 13.1212 k = 0.5000 0.0468 0.5462 ( 1582 PWs) bands (ev): -27.4926 -27.4926 -10.4014 -10.4014 -9.3166 -9.3166 -9.2550 -9.2550 -4.3722 -4.3722 4.4113 4.4113 4.7493 4.7493 4.8370 4.8370 10.8142 10.8142 10.8612 10.8612 12.7058 12.7058 13.1369 13.1369 k = 0.5000 0.0546 0.5351 ( 1580 PWs) bands (ev): -27.4927 -27.4927 -10.4015 -10.4015 -9.3208 -9.3208 -9.2500 -9.2500 -4.3661 -4.3661 4.3699 4.3699 4.7509 4.7509 4.8509 4.8509 10.8229 10.8229 10.8840 10.8840 12.7556 12.7556 13.1547 13.1547 k = 0.5000 0.0624 0.5241 ( 1584 PWs) bands (ev): -27.4929 -27.4929 -10.4016 -10.4016 -9.3249 -9.3249 -9.2449 -9.2449 -4.3591 -4.3591 4.3266 4.3266 4.7524 4.7524 4.8633 4.8633 10.8326 10.8326 10.9109 10.9109 12.8121 12.8121 13.1745 13.1745 k = 0.5000 0.0702 0.5131 ( 1584 PWs) bands (ev): -27.4930 -27.4930 -10.4017 -10.4017 -9.3289 -9.3289 -9.2398 -9.2398 -4.3514 -4.3514 4.2820 4.2820 4.7541 4.7541 4.8739 4.8739 10.8433 10.8433 10.9417 10.9417 12.8748 12.8748 13.1956 13.1956 k = 0.5000 0.0780 0.5020 ( 1580 PWs) bands (ev): -27.4932 -27.4932 -10.4019 -10.4019 -9.3328 -9.3328 -9.2347 -9.2347 -4.3430 -4.3430 4.2362 4.2362 4.7558 4.7558 4.8826 4.8826 10.8552 10.8552 10.9765 10.9765 12.9434 12.9434 13.2178 13.2178 k = 0.5000 0.0858 0.4910 ( 1574 PWs) bands (ev): -27.4934 -27.4934 -10.4021 -10.4021 -9.3366 -9.3366 -9.2295 -9.2295 -4.3339 -4.3339 4.1897 4.1897 4.7576 4.7576 4.8895 4.8895 10.8681 10.8681 11.0152 11.0152 13.0173 13.0173 13.2403 13.2403 k = 0.5000 0.0936 0.4800 ( 1574 PWs) bands (ev): -27.4936 -27.4936 -10.4023 -10.4023 -9.3403 -9.3403 -9.2243 -9.2243 -4.3242 -4.3242 4.1425 4.1425 4.7596 4.7596 4.8947 4.8947 10.8820 10.8820 11.0577 11.0577 13.0961 13.0961 13.2625 13.2625 k = 0.5000 0.1014 0.4689 ( 1570 PWs) bands (ev): -27.4938 -27.4938 -10.4026 -10.4026 -9.3439 -9.3439 -9.2191 -9.2191 -4.3140 -4.3140 4.0951 4.0951 4.7617 4.7617 4.8982 4.8982 10.8970 10.8970 11.1039 11.1039 13.1790 13.1790 13.2839 13.2839 k = 0.5000 0.1092 0.4579 ( 1568 PWs) bands (ev): -27.4940 -27.4940 -10.4029 -10.4029 -9.3473 -9.3473 -9.2139 -9.2139 -4.3034 -4.3034 4.0475 4.0475 4.7638 4.7638 4.9002 4.9002 10.9130 10.9130 11.1537 11.1537 13.2640 13.2640 13.3046 13.3046 k = 0.5000 0.1170 0.4469 ( 1564 PWs) bands (ev): -27.4943 -27.4943 -10.4032 -10.4032 -9.3506 -9.3506 -9.2088 -9.2088 -4.2924 -4.2924 4.0001 4.0001 4.7661 4.7661 4.9007 4.9007 10.9298 10.9298 11.2068 11.2068 13.3144 13.3144 13.3583 13.3583 k = 0.5000 0.1248 0.4358 ( 1568 PWs) bands (ev): -27.4945 -27.4945 -10.4036 -10.4036 -9.3537 -9.3537 -9.2037 -9.2037 -4.2810 -4.2810 3.9530 3.9530 4.7684 4.7684 4.8999 4.8999 10.9475 10.9475 11.2632 11.2632 13.3272 13.3272 13.4225 13.4225 k = 0.5000 0.1326 0.4248 ( 1566 PWs) bands (ev): -27.4948 -27.4948 -10.4040 -10.4040 -9.3567 -9.3567 -9.1987 -9.1987 -4.2695 -4.2695 3.9066 3.9066 4.7707 4.7707 4.8980 4.8980 10.9659 10.9659 11.3225 11.3225 13.3312 13.3312 13.3958 13.3958 k = 0.5000 0.1404 0.4138 ( 1570 PWs) bands (ev): -27.4950 -27.4950 -10.4045 -10.4045 -9.3596 -9.3596 -9.1937 -9.1937 -4.2579 -4.2579 3.8609 3.8609 4.7731 4.7731 4.8951 4.8951 10.9849 10.9849 11.3845 11.3845 13.3190 13.3190 13.3641 13.3641 k = 0.5000 0.1482 0.4027 ( 1570 PWs) bands (ev): -27.4952 -27.4952 -10.4049 -10.4049 -9.3622 -9.3622 -9.1889 -9.1889 -4.2462 -4.2462 3.8162 3.8162 4.7755 4.7755 4.8913 4.8913 11.0044 11.0044 11.4488 11.4488 13.2847 13.2847 13.3486 13.3486 k = 0.5000 0.1560 0.3917 ( 1564 PWs) bands (ev): -27.4955 -27.4955 -10.4055 -10.4055 -9.3648 -9.3648 -9.1841 -9.1841 -4.2345 -4.2345 3.7727 3.7727 4.7779 4.7779 4.8869 4.8869 11.0242 11.0242 11.5150 11.5150 13.2436 13.2436 13.3355 13.3355 k = 0.5000 0.1638 0.3807 ( 1566 PWs) bands (ev): -27.4957 -27.4957 -10.4060 -10.4060 -9.3672 -9.3672 -9.1794 -9.1794 -4.2229 -4.2229 3.7306 3.7306 4.7803 4.7803 4.8820 4.8820 11.0442 11.0442 11.5827 11.5827 13.2027 13.2027 13.3184 13.3184 k = 0.5000 0.1716 0.3696 ( 1566 PWs) bands (ev): -27.4960 -27.4960 -10.4065 -10.4065 -9.3694 -9.3694 -9.1749 -9.1749 -4.2116 -4.2116 3.6901 3.6901 4.7826 4.7826 4.8767 4.8767 11.0642 11.0642 11.6514 11.6514 13.1638 13.1638 13.2968 13.2968 k = 0.5000 0.1794 0.3586 ( 1568 PWs) bands (ev): -27.4962 -27.4962 -10.4071 -10.4071 -9.3715 -9.3715 -9.1706 -9.1706 -4.2005 -4.2005 3.6513 3.6513 4.7848 4.7848 4.8711 4.8711 11.0840 11.0840 11.7205 11.7205 13.1274 13.1274 13.2710 13.2710 k = 0.5000 0.1872 0.3476 ( 1568 PWs) bands (ev): -27.4964 -27.4964 -10.4077 -10.4077 -9.3734 -9.3734 -9.1665 -9.1665 -4.1899 -4.1899 3.6144 3.6144 4.7868 4.7868 4.8656 4.8656 11.1035 11.1035 11.7894 11.7894 13.0940 13.0940 13.2421 13.2421 k = 0.5000 0.1951 0.3365 ( 1568 PWs) bands (ev): -27.4966 -27.4966 -10.4083 -10.4083 -9.3752 -9.3752 -9.1625 -9.1625 -4.1796 -4.1796 3.5796 3.5796 4.7886 4.7886 4.8601 4.8601 11.1223 11.1223 11.8573 11.8573 13.0640 13.0640 13.2112 13.2112 k = 0.5000 0.2029 0.3255 ( 1566 PWs) bands (ev): -27.4968 -27.4968 -10.4088 -10.4088 -9.3768 -9.3768 -9.1588 -9.1588 -4.1699 -4.1699 3.5470 3.5470 4.7902 4.7902 4.8548 4.8548 11.1405 11.1405 11.9236 11.9236 13.0376 13.0376 13.1795 13.1795 k = 0.5000 0.2107 0.3145 ( 1564 PWs) bands (ev): -27.4970 -27.4970 -10.4094 -10.4094 -9.3782 -9.3782 -9.1553 -9.1553 -4.1607 -4.1607 3.5168 3.5168 4.7915 4.7915 4.8498 4.8498 11.1577 11.1577 11.9872 11.9872 13.0150 13.0150 13.1480 13.1480 k = 0.5000 0.2185 0.3034 ( 1562 PWs) bands (ev): -27.4972 -27.4972 -10.4099 -10.4099 -9.3796 -9.3796 -9.1521 -9.1521 -4.1523 -4.1523 3.4890 3.4890 4.7925 4.7925 4.8454 4.8454 11.1737 11.1737 12.0473 12.0473 12.9964 12.9964 13.1176 13.1176 k = 0.5000 0.2263 0.2924 ( 1558 PWs) bands (ev): -27.4974 -27.4974 -10.4104 -10.4104 -9.3807 -9.3807 -9.1491 -9.1491 -4.1445 -4.1445 3.4639 3.4639 4.7930 4.7930 4.8415 4.8415 11.1885 11.1885 12.1030 12.1030 12.9820 12.9820 13.0891 13.0891 k = 0.5000 0.2341 0.2814 ( 1560 PWs) bands (ev): -27.4975 -27.4975 -10.4108 -10.4108 -9.3818 -9.3818 -9.1465 -9.1465 -4.1375 -4.1375 3.4414 3.4414 4.7932 4.7932 4.8383 4.8383 11.2019 11.2019 12.1533 12.1533 12.9717 12.9717 13.0630 13.0630 k = 0.5000 0.2419 0.2703 ( 1562 PWs) bands (ev): -27.4976 -27.4976 -10.4112 -10.4112 -9.3827 -9.3827 -9.1442 -9.1442 -4.1313 -4.1313 3.4218 3.4218 4.7930 4.7930 4.8358 4.8358 11.2137 11.2137 12.1975 12.1975 12.9651 12.9651 13.0399 13.0399 k = 0.5000 0.2497 0.2593 ( 1558 PWs) bands (ev): -27.4978 -27.4978 -10.4116 -10.4116 -9.3834 -9.3834 -9.1422 -9.1422 -4.1260 -4.1260 3.4050 3.4050 4.7926 4.7926 4.8338 4.8338 11.2238 11.2238 12.2349 12.2349 12.9618 12.9618 13.0203 13.0203 k = 0.5000 0.2575 0.2483 ( 1556 PWs) bands (ev): -27.4978 -27.4978 -10.4119 -10.4119 -9.3840 -9.3840 -9.1405 -9.1405 -4.1216 -4.1216 3.3912 3.3912 4.7920 4.7920 4.8325 4.8325 11.2322 11.2322 12.2654 12.2654 12.9608 12.9608 13.0045 13.0045 k = 0.5000 0.2653 0.2372 ( 1556 PWs) bands (ev): -27.4979 -27.4979 -10.4121 -10.4121 -9.3845 -9.3845 -9.1392 -9.1392 -4.1182 -4.1182 3.3804 3.3804 4.7913 4.7913 4.8315 4.8315 11.2388 11.2388 12.2887 12.2887 12.9609 12.9609 12.9929 12.9929 k = 0.5000 0.2731 0.2262 ( 1560 PWs) bands (ev): -27.4980 -27.4980 -10.4123 -10.4123 -9.3849 -9.3849 -9.1383 -9.1383 -4.1157 -4.1157 3.3726 3.3726 4.7907 4.7907 4.8310 4.8310 11.2435 11.2435 12.3051 12.3051 12.9606 12.9606 12.9859 12.9859 k = 0.5000 0.2809 0.2152 ( 1564 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1378 -9.1378 -4.1142 -4.1142 3.3680 3.3680 4.7904 4.7904 4.8307 4.8307 11.2464 11.2464 12.3148 12.3148 12.9597 12.9597 12.9828 12.9828 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1376 -9.1376 -4.1137 -4.1137 3.3664 3.3664 4.7902 4.7902 4.8306 4.8306 11.2473 11.2473 12.3180 12.3180 12.9592 12.9592 12.9821 12.9821 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1376 -9.1376 -4.1137 -4.1137 3.3664 3.3664 4.7902 4.7902 4.8306 4.8306 11.2473 11.2473 12.3180 12.3180 12.9592 12.9592 12.9821 12.9821 k = 0.4961 0.2864 0.2169 ( 1565 PWs) bands (ev): -27.4980 -27.4980 -10.4124 -10.4124 -9.3851 -9.3851 -9.1378 -9.1378 -4.1142 -4.1142 3.3680 3.3680 4.7904 4.7904 4.8307 4.8307 11.2464 11.2464 12.3148 12.3148 12.9597 12.9597 12.9828 12.9828 k = 0.4922 0.2842 0.2296 ( 1557 PWs) bands (ev): -27.4980 -27.4980 -10.4123 -10.4123 -9.3849 -9.3849 -9.1383 -9.1383 -4.1157 -4.1157 3.3726 3.3726 4.7907 4.7907 4.8310 4.8310 11.2435 11.2435 12.3051 12.3051 12.9605 12.9605 12.9860 12.9860 k = 0.4883 0.2819 0.2424 ( 1557 PWs) bands (ev): -27.4979 -27.4979 -10.4121 -10.4121 -9.3845 -9.3845 -9.1393 -9.1393 -4.1182 -4.1182 3.3804 3.3804 4.7913 4.7913 4.8316 4.8316 11.2388 11.2388 12.2887 12.2887 12.9599 12.9599 12.9938 12.9938 k = 0.4844 0.2797 0.2552 ( 1558 PWs) bands (ev): -27.4978 -27.4978 -10.4119 -10.4119 -9.3840 -9.3840 -9.1405 -9.1405 -4.1217 -4.1217 3.3913 3.3913 4.7919 4.7919 4.8325 4.8325 11.2321 11.2321 12.2656 12.2656 12.9573 12.9573 13.0077 13.0077 k = 0.4805 0.2774 0.2679 ( 1564 PWs) bands (ev): -27.4978 -27.4978 -10.4116 -10.4116 -9.3834 -9.3834 -9.1422 -9.1422 -4.1261 -4.1261 3.4051 3.4051 4.7925 4.7925 4.8339 4.8339 11.2234 11.2234 12.2362 12.2362 12.9532 12.9532 13.0279 13.0279 k = 0.4766 0.2751 0.2807 ( 1564 PWs) bands (ev): -27.4976 -27.4976 -10.4112 -10.4112 -9.3827 -9.3827 -9.1442 -9.1442 -4.1314 -4.1314 3.4219 3.4219 4.7929 4.7929 4.8359 4.8359 11.2126 11.2126 12.2010 12.2010 12.9482 12.9482 13.0542 13.0542 k = 0.4727 0.2729 0.2934 ( 1558 PWs) bands (ev): -27.4975 -27.4975 -10.4108 -10.4108 -9.3818 -9.3818 -9.1465 -9.1465 -4.1376 -4.1376 3.4416 3.4416 4.7929 4.7929 4.8387 4.8387 11.1994 11.1994 12.1612 12.1612 12.9428 12.9428 13.0860 13.0860 k = 0.4688 0.2706 0.3062 ( 1558 PWs) bands (ev): -27.4974 -27.4974 -10.4104 -10.4104 -9.3807 -9.3807 -9.1492 -9.1492 -4.1446 -4.1446 3.4641 3.4641 4.7924 4.7924 4.8423 4.8423 11.1834 11.1834 12.1186 12.1186 12.9373 12.9373 13.1226 13.1226 k = 0.4648 0.2684 0.3189 ( 1563 PWs) bands (ev): -27.4972 -27.4972 -10.4099 -10.4099 -9.3796 -9.3796 -9.1521 -9.1521 -4.1524 -4.1524 3.4894 3.4894 4.7913 4.7913 4.8467 4.8467 11.1639 11.1639 12.0749 12.0749 12.9323 12.9323 13.1628 13.1628 k = 0.4609 0.2661 0.3317 ( 1567 PWs) bands (ev): -27.4970 -27.4970 -10.4094 -10.4094 -9.3782 -9.3782 -9.1553 -9.1553 -4.1609 -4.1609 3.5172 3.5172 4.7896 4.7896 4.8520 4.8520 11.1400 11.1400 12.0322 12.0322 12.9280 12.9280 13.2053 13.2053 k = 0.4570 0.2639 0.3445 ( 1571 PWs) bands (ev): -27.4968 -27.4968 -10.4088 -10.4088 -9.3768 -9.3768 -9.1588 -9.1588 -4.1701 -4.1701 3.5476 3.5476 4.7872 4.7872 4.8582 4.8582 11.1111 11.1111 11.9927 11.9927 12.9247 12.9247 13.2483 13.2483 k = 0.4531 0.2616 0.3572 ( 1571 PWs) bands (ev): -27.4966 -27.4966 -10.4082 -10.4082 -9.3752 -9.3752 -9.1625 -9.1625 -4.1799 -4.1799 3.5803 3.5803 4.7843 4.7843 4.8651 4.8651 11.0761 11.0761 11.9583 11.9583 12.9228 12.9228 13.2898 13.2898 k = 0.4492 0.2594 0.3700 ( 1569 PWs) bands (ev): -27.4964 -27.4964 -10.4077 -10.4077 -9.3735 -9.3735 -9.1664 -9.1664 -4.1902 -4.1902 3.6152 3.6152 4.7807 4.7807 4.8727 4.8727 11.0344 11.0344 11.9307 11.9307 12.9224 12.9224 13.3275 13.3275 k = 0.4453 0.2571 0.3827 ( 1569 PWs) bands (ev): -27.4962 -27.4962 -10.4071 -10.4071 -9.3716 -9.3716 -9.1704 -9.1704 -4.2010 -4.2010 3.6523 3.6523 4.7765 4.7765 4.8809 4.8809 10.9857 10.9857 11.9112 11.9112 12.9238 12.9238 13.3588 13.3588 k = 0.4414 0.2548 0.3955 ( 1567 PWs) bands (ev): -27.4960 -27.4960 -10.4065 -10.4065 -9.3696 -9.3696 -9.1746 -9.1746 -4.2122 -4.2122 3.6913 3.6913 4.7717 4.7717 4.8898 4.8898 10.9302 10.9302 11.9002 11.9002 12.9273 12.9273 13.3809 13.3809 k = 0.4375 0.2526 0.4082 ( 1565 PWs) bands (ev): -27.4957 -27.4957 -10.4060 -10.4060 -9.3675 -9.3675 -9.1790 -9.1790 -4.2237 -4.2237 3.7321 3.7321 4.7662 4.7662 4.8993 4.8993 10.8682 10.8682 11.8981 11.8981 12.9329 12.9329 13.3916 13.3916 k = 0.4336 0.2503 0.4210 ( 1565 PWs) bands (ev): -27.4955 -27.4955 -10.4055 -10.4055 -9.3652 -9.3652 -9.1834 -9.1834 -4.2355 -4.2355 3.7745 3.7745 4.7601 4.7601 4.9092 4.9092 10.8008 10.8008 11.9044 11.9044 12.9408 12.9408 13.3895 13.3895 k = 0.4297 0.2481 0.4338 ( 1569 PWs) bands (ev): -27.4952 -27.4952 -10.4050 -10.4050 -9.3629 -9.3629 -9.1878 -9.1878 -4.2475 -4.2475 3.8183 3.8183 4.7534 4.7534 4.9196 4.9196 10.7288 10.7288 11.9187 11.9187 12.9511 12.9511 13.3748 13.3748 k = 0.4258 0.2458 0.4465 ( 1570 PWs) bands (ev): -27.4950 -27.4950 -10.4045 -10.4045 -9.3604 -9.3604 -9.1923 -9.1923 -4.2596 -4.2596 3.8635 3.8635 4.7460 4.7460 4.9304 4.9304 10.6532 10.6532 11.9403 11.9403 12.9639 12.9639 13.3492 13.3492 k = 0.4219 0.2436 0.4593 ( 1570 PWs) bands (ev): -27.4948 -27.4948 -10.4040 -10.4040 -9.3579 -9.3579 -9.1967 -9.1967 -4.2717 -4.2717 3.9098 3.9098 4.7378 4.7378 4.9416 4.9416 10.5750 10.5750 11.9686 11.9686 12.9792 12.9792 13.3155 13.3155 k = 0.4180 0.2413 0.4720 ( 1570 PWs) bands (ev): -27.4945 -27.4945 -10.4036 -10.4036 -9.3553 -9.3553 -9.2011 -9.2011 -4.2838 -4.2838 3.9571 3.9571 4.7290 4.7290 4.9532 4.9532 10.4950 10.4950 12.0029 12.0029 12.9969 12.9969 13.2767 13.2767 k = 0.4141 0.2391 0.4848 ( 1566 PWs) bands (ev): -27.4943 -27.4943 -10.4032 -10.4032 -9.3527 -9.3527 -9.2053 -9.2053 -4.2958 -4.2958 4.0051 4.0051 4.7194 4.7194 4.9651 4.9651 10.4140 10.4140 12.0425 12.0425 13.0171 13.0171 13.2355 13.2355 k = 0.4102 0.2368 0.4976 ( 1569 PWs) bands (ev): -27.4941 -27.4941 -10.4029 -10.4029 -9.3501 -9.3501 -9.2094 -9.2094 -4.3077 -4.3077 4.0537 4.0537 4.7091 4.7091 4.9774 4.9774 10.3325 10.3325 12.0871 12.0871 13.0395 13.0395 13.1947 13.1947 k = 0.4062 0.2345 0.5103 ( 1567 PWs) bands (ev): -27.4939 -27.4939 -10.4026 -10.4026 -9.3475 -9.3475 -9.2134 -9.2134 -4.3194 -4.3194 4.1027 4.1027 4.6980 4.6980 4.9899 4.9899 10.2511 10.2511 12.1359 12.1359 13.0632 13.0632 13.1568 13.1568 k = 0.4023 0.2323 0.5231 ( 1567 PWs) bands (ev): -27.4937 -27.4937 -10.4023 -10.4023 -9.3449 -9.3449 -9.2170 -9.2170 -4.3308 -4.3308 4.1520 4.1520 4.6860 4.6860 5.0026 5.0026 10.1703 10.1703 12.1884 12.1884 13.0831 13.0831 13.1286 13.1286 k = 0.3984 0.2300 0.5358 ( 1567 PWs) bands (ev): -27.4935 -27.4935 -10.4021 -10.4021 -9.3424 -9.3424 -9.2205 -9.2205 -4.3419 -4.3419 4.2013 4.2013 4.6734 4.6734 5.0156 5.0156 10.0903 10.0903 12.2440 12.2440 13.0755 13.0755 13.1348 13.1348 k = 0.3945 0.2278 0.5486 ( 1573 PWs) bands (ev): -27.4933 -27.4933 -10.4019 -10.4019 -9.3400 -9.3400 -9.2235 -9.2235 -4.3526 -4.3526 4.2505 4.2505 4.6599 4.6599 5.0288 5.0288 10.0116 10.0116 12.3021 12.3021 13.0535 13.0535 13.1631 13.1631 k = 0.3906 0.2255 0.5613 ( 1575 PWs) bands (ev): -27.4931 -27.4931 -10.4016 -10.4016 -9.3377 -9.3377 -9.2263 -9.2263 -4.3630 -4.3630 4.2994 4.2994 4.6458 4.6458 5.0422 5.0422 9.9343 9.9343 12.3620 12.3620 13.0353 13.0353 13.1964 13.1964 k = 0.3867 0.2233 0.5741 ( 1573 PWs) bands (ev): -27.4930 -27.4930 -10.4014 -10.4014 -9.3356 -9.3356 -9.2286 -9.2286 -4.3729 -4.3729 4.3476 4.3476 4.6311 4.6311 5.0558 5.0558 9.8588 9.8588 12.4227 12.4227 13.0238 13.0238 13.2321 13.2321 k = 0.3828 0.2210 0.5869 ( 1571 PWs) bands (ev): -27.4929 -27.4929 -10.4012 -10.4012 -9.3336 -9.3336 -9.2305 -9.2305 -4.3823 -4.3823 4.3949 4.3949 4.6162 4.6162 5.0695 5.0695 9.7852 9.7852 12.4835 12.4835 13.0201 13.0201 13.2695 13.2695 k = 0.3789 0.2188 0.5996 ( 1571 PWs) bands (ev): -27.4928 -27.4928 -10.4010 -10.4010 -9.3319 -9.3319 -9.2319 -9.2319 -4.3912 -4.3912 4.4403 4.4403 4.6018 4.6018 5.0834 5.0834 9.7137 9.7137 12.5432 12.5432 13.0245 13.0245 13.3081 13.3081 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -27.4927 -27.4927 -10.4008 -10.4008 -9.3305 -9.3305 -9.2328 -9.2328 -4.3997 -4.3997 4.4812 4.4812 4.5904 4.5904 5.0975 5.0975 9.6445 9.6445 12.6010 12.6010 13.0367 13.0367 13.3472 13.3472 k = 0.6184-0.0836 0.4082 ( 1580 PWs) bands (ev): -27.4927 -27.4927 -10.4003 -10.4003 -9.3282 -9.3282 -9.2338 -9.2338 -4.4136 -4.4136 4.5435 4.5435 4.5779 4.5779 5.1215 5.1215 9.5316 9.5316 12.6966 12.6966 13.0554 13.0554 13.4074 13.4074 k = 0.6118-0.0950 0.4082 ( 1580 PWs) bands (ev): -27.4926 -27.4926 -10.3999 -10.3999 -9.3261 -9.3261 -9.2344 -9.2344 -4.4275 -4.4275 4.5640 4.5640 4.6092 4.6092 5.1458 5.1458 9.4222 9.4222 12.7923 12.7923 13.0510 13.0510 13.3334 13.3334 k = 0.6053-0.1064 0.4082 ( 1588 PWs) bands (ev): -27.4925 -27.4925 -10.3994 -10.3994 -9.3243 -9.3243 -9.2346 -9.2346 -4.4413 -4.4413 4.5528 4.5528 4.6738 4.6738 5.1702 5.1702 9.3166 9.3166 12.8877 12.8877 13.0142 13.0142 13.2278 13.2278 k = 0.5987-0.1177 0.4082 ( 1596 PWs) bands (ev): -27.4925 -27.4925 -10.3989 -10.3989 -9.3226 -9.3226 -9.2344 -9.2344 -4.4550 -4.4550 4.5421 4.5421 4.7392 4.7392 5.1947 5.1947 9.2150 9.2150 12.9408 12.9408 12.9893 12.9893 13.1263 13.1263 k = 0.5921-0.1291 0.4082 ( 1582 PWs) bands (ev): -27.4924 -27.4924 -10.3984 -10.3984 -9.3212 -9.3212 -9.2338 -9.2338 -4.4684 -4.4684 4.5320 4.5320 4.8046 4.8046 5.2189 5.2189 9.1175 9.1175 12.8588 12.8588 13.0292 13.0292 13.0822 13.0822 k = 0.5855-0.1405 0.4082 ( 1582 PWs) bands (ev): -27.4924 -27.4924 -10.3980 -10.3980 -9.3201 -9.3201 -9.2329 -9.2329 -4.4814 -4.4814 4.5228 4.5228 4.8696 4.8696 5.2428 5.2428 9.0242 9.0242 12.7674 12.7674 12.9381 12.9381 13.1766 13.1766 k = 0.5789-0.1519 0.4082 ( 1582 PWs) bands (ev): -27.4924 -27.4924 -10.3975 -10.3975 -9.3193 -9.3193 -9.2317 -9.2317 -4.4940 -4.4940 4.5142 4.5142 4.9335 4.9335 5.2661 5.2661 8.9355 8.9355 12.6750 12.6750 12.8523 12.8523 13.2701 13.2701 k = 0.5724-0.1633 0.4082 ( 1582 PWs) bands (ev): -27.4924 -27.4924 -10.3971 -10.3971 -9.3187 -9.3187 -9.2302 -9.2302 -4.5059 -4.5059 4.5064 4.5064 4.9958 4.9958 5.2888 5.2888 8.8516 8.8516 12.5851 12.5851 12.7723 12.7723 13.3615 13.3615 k = 0.5658-0.1747 0.4082 ( 1582 PWs) bands (ev): -27.4923 -27.4923 -10.3967 -10.3967 -9.3183 -9.3183 -9.2286 -9.2286 -4.5171 -4.5171 4.4993 4.4993 5.0557 5.0557 5.3106 5.3106 8.7728 8.7728 12.4997 12.4997 12.6983 12.6983 13.4472 13.4472 k = 0.5592-0.1861 0.4082 ( 1586 PWs) bands (ev): -27.4923 -27.4923 -10.3963 -10.3963 -9.3180 -9.3180 -9.2269 -9.2269 -4.5275 -4.5275 4.4929 4.4929 5.1126 5.1126 5.3316 5.3316 8.6994 8.6994 12.4199 12.4199 12.6307 12.6307 13.5082 13.5082 k = 0.5526-0.1975 0.4082 ( 1586 PWs) bands (ev): -27.4923 -27.4923 -10.3959 -10.3959 -9.3180 -9.3180 -9.2251 -9.2251 -4.5371 -4.5371 4.4872 4.4872 5.1656 5.1656 5.3517 5.3517 8.6319 8.6319 12.3467 12.3467 12.5695 12.5695 13.5382 13.5382 k = 0.5461-0.2089 0.4082 ( 1576 PWs) bands (ev): -27.4923 -27.4923 -10.3956 -10.3956 -9.3180 -9.3180 -9.2233 -9.2233 -4.5457 -4.5457 4.4822 4.4822 5.2137 5.2137 5.3709 5.3709 8.5706 8.5706 12.2807 12.2807 12.5150 12.5150 13.5601 13.5601 k = 0.5395-0.2203 0.4082 ( 1580 PWs) bands (ev): -27.4923 -27.4923 -10.3953 -10.3953 -9.3181 -9.3181 -9.2217 -9.2217 -4.5534 -4.5534 4.4779 4.4779 5.2561 5.2561 5.3893 5.3893 8.5161 8.5161 12.2225 12.2225 12.4674 12.4674 13.5784 13.5784 k = 0.5329-0.2317 0.4082 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3951 -10.3951 -9.3182 -9.3182 -9.2202 -9.2202 -4.5599 -4.5599 4.4742 4.4742 5.2917 5.2917 5.4069 5.4069 8.4688 8.4688 12.1726 12.1726 12.4268 12.4268 13.5939 13.5939 k = 0.5263-0.2431 0.4082 ( 1584 PWs) bands (ev): -27.4923 -27.4923 -10.3949 -10.3949 -9.3183 -9.3183 -9.2189 -9.2189 -4.5653 -4.5653 4.4712 4.4712 5.3200 5.3200 5.4236 5.4236 8.4292 8.4292 12.1312 12.1312 12.3934 12.3934 13.6065 13.6065 k = 0.5197-0.2545 0.4082 ( 1586 PWs) bands (ev): -27.4923 -27.4923 -10.3948 -10.3948 -9.3184 -9.3184 -9.2178 -9.2178 -4.5696 -4.5696 4.4689 4.4689 5.3409 5.3409 5.4385 5.4385 8.3979 8.3979 12.0988 12.0988 12.3673 12.3673 13.6164 13.6164 k = 0.5132-0.2659 0.4082 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3947 -10.3947 -9.3185 -9.3185 -9.2171 -9.2171 -4.5727 -4.5727 4.4673 4.4673 5.3550 5.3550 5.4505 5.4505 8.3752 8.3752 12.0754 12.0754 12.3486 12.3486 13.6235 13.6235 k = 0.5066-0.2773 0.4082 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3946 -10.3946 -9.3186 -9.3186 -9.2166 -9.2166 -4.5745 -4.5745 4.4663 4.4663 5.3631 5.3631 5.4583 5.4583 8.3614 8.3614 12.0614 12.0614 12.3373 12.3373 13.6277 13.6277 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -27.4923 -27.4923 -10.3946 -10.3946 -9.3186 -9.3186 -9.2164 -9.2164 -4.5752 -4.5752 4.4660 4.4660 5.3657 5.3657 5.4610 5.4610 8.3568 8.3568 12.0567 12.0567 12.3336 12.3336 13.6291 13.6291 Writing output data file SrS.save init_run : 0.22s CPU 0.33s WALL ( 1 calls) electrons : 39.42s CPU 40.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.42s CPU 40.44s 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 : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 350 calls) cegterg : 36.38s CPU 37.04s WALL ( 370 calls) Called by sum_band: Called by *egterg: h_psi : 16.60s CPU 17.65s WALL ( 6893 calls) s_psi : 0.86s CPU 0.83s WALL ( 6893 calls) g_psi : 0.04s CPU 0.04s WALL ( 6173 calls) cdiaghg : 17.80s CPU 17.51s WALL ( 6523 calls) cegterg:over : 1.12s CPU 1.08s WALL ( 6173 calls) cegterg:upda : 0.86s CPU 0.84s WALL ( 6173 calls) cegterg:last : 0.46s CPU 0.50s WALL ( 1285 calls) cdiaghg:chol : 0.86s CPU 0.89s WALL ( 6523 calls) cdiaghg:inve : 0.24s CPU 0.28s WALL ( 6523 calls) cdiaghg:para : 1.16s CPU 1.16s WALL ( 13046 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 15.75s WALL ( 6893 calls) h_psi:vnl : 1.80s CPU 1.87s WALL ( 6893 calls) add_vuspsi : 1.04s CPU 1.07s WALL ( 6893 calls) General routines calbec : 0.75s CPU 0.79s WALL ( 6893 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.74s CPU 14.58s WALL ( 362296 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.15s WALL ( 700 calls) Parallel routines fft_scatter : 6.97s CPU 7.12s WALL ( 362319 calls) PWSCF : 0m46.05s CPU 1m 5.34s WALL This run was terminated on: 21:18: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=