Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:19 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: ./NaBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 32 9 986 732 114 Max 40 33 10 990 746 116 Sum 1417 1165 349 35557 26565 4111 bravais-lattice index = 14 lattice parameter (alat) = 7.9824 a.u. unit-cell volume = 359.6570 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.982419 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 -0.0000000 0.1886793), wk = 0.0028329 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 -0.0000000 0.3113208), wk = 0.0028329 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028329 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028329 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315790), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684211 0.6315790), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204546 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 35557 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 190, 24) NL pseudopotentials 0.04 Mb ( 95, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 987) G-vector shells 0.00 Mb ( 297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 190, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) The potential is recalculated from file : ./NaBr.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.6 secs Computing kpt #: 18 total cpu time spent up to now is 4.7 secs Computing kpt #: 19 total cpu time spent up to now is 4.8 secs Computing kpt #: 20 total cpu time spent up to now is 5.0 secs Computing kpt #: 21 total cpu time spent up to now is 5.1 secs Computing kpt #: 22 total cpu time spent up to now is 5.3 secs Computing kpt #: 23 total cpu time spent up to now is 5.4 secs Computing kpt #: 24 total cpu time spent up to now is 5.5 secs Computing kpt #: 25 total cpu time spent up to now is 5.7 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.0 secs Computing kpt #: 28 total cpu time spent up to now is 6.1 secs Computing kpt #: 29 total cpu time spent up to now is 6.3 secs Computing kpt #: 30 total cpu time spent up to now is 6.5 secs Computing kpt #: 31 total cpu time spent up to now is 6.6 secs Computing kpt #: 32 total cpu time spent up to now is 6.8 secs Computing kpt #: 33 total cpu time spent up to now is 7.0 secs Computing kpt #: 34 total cpu time spent up to now is 7.2 secs Computing kpt #: 35 total cpu time spent up to now is 7.3 secs Computing kpt #: 36 total cpu time spent up to now is 7.5 secs Computing kpt #: 37 total cpu time spent up to now is 7.7 secs Computing kpt #: 38 total cpu time spent up to now is 7.9 secs Computing kpt #: 39 total cpu time spent up to now is 8.1 secs Computing kpt #: 40 total cpu time spent up to now is 8.3 secs Computing kpt #: 41 total cpu time spent up to now is 8.5 secs Computing kpt #: 42 total cpu time spent up to now is 8.6 secs Computing kpt #: 43 total cpu time spent up to now is 8.9 secs Computing kpt #: 44 total cpu time spent up to now is 9.1 secs Computing kpt #: 45 total cpu time spent up to now is 9.3 secs Computing kpt #: 46 total cpu time spent up to now is 9.5 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 10.3 secs Computing kpt #: 52 total cpu time spent up to now is 10.4 secs Computing kpt #: 53 total cpu time spent up to now is 10.6 secs Computing kpt #: 54 total cpu time spent up to now is 10.7 secs Computing kpt #: 55 total cpu time spent up to now is 10.9 secs Computing kpt #: 56 total cpu time spent up to now is 11.0 secs Computing kpt #: 57 total cpu time spent up to now is 11.2 secs Computing kpt #: 58 total cpu time spent up to now is 11.3 secs Computing kpt #: 59 total cpu time spent up to now is 11.5 secs Computing kpt #: 60 total cpu time spent up to now is 11.6 secs Computing kpt #: 61 total cpu time spent up to now is 11.7 secs Computing kpt #: 62 total cpu time spent up to now is 11.9 secs Computing kpt #: 63 total cpu time spent up to now is 12.0 secs Computing kpt #: 64 total cpu time spent up to now is 12.1 secs Computing kpt #: 65 total cpu time spent up to now is 12.3 secs Computing kpt #: 66 total cpu time spent up to now is 12.4 secs Computing kpt #: 67 total cpu time spent up to now is 12.5 secs Computing kpt #: 68 total cpu time spent up to now is 12.7 secs Computing kpt #: 69 total cpu time spent up to now is 12.8 secs Computing kpt #: 70 total cpu time spent up to now is 12.9 secs Computing kpt #: 71 total cpu time spent up to now is 13.1 secs Computing kpt #: 72 total cpu time spent up to now is 13.2 secs Computing kpt #: 73 total cpu time spent up to now is 13.3 secs Computing kpt #: 74 total cpu time spent up to now is 13.5 secs Computing kpt #: 75 total cpu time spent up to now is 13.6 secs Computing kpt #: 76 total cpu time spent up to now is 13.7 secs Computing kpt #: 77 total cpu time spent up to now is 13.8 secs Computing kpt #: 78 total cpu time spent up to now is 14.0 secs Computing kpt #: 79 total cpu time spent up to now is 14.1 secs Computing kpt #: 80 total cpu time spent up to now is 14.2 secs Computing kpt #: 81 total cpu time spent up to now is 14.3 secs Computing kpt #: 82 total cpu time spent up to now is 14.4 secs Computing kpt #: 83 total cpu time spent up to now is 14.6 secs Computing kpt #: 84 total cpu time spent up to now is 14.7 secs Computing kpt #: 85 total cpu time spent up to now is 14.8 secs Computing kpt #: 86 total cpu time spent up to now is 14.9 secs Computing kpt #: 87 total cpu time spent up to now is 15.1 secs Computing kpt #: 88 total cpu time spent up to now is 15.2 secs Computing kpt #: 89 total cpu time spent up to now is 15.3 secs Computing kpt #: 90 total cpu time spent up to now is 15.5 secs Computing kpt #: 91 total cpu time spent up to now is 15.6 secs Computing kpt #: 92 total cpu time spent up to now is 15.7 secs Computing kpt #: 93 total cpu time spent up to now is 15.8 secs Computing kpt #: 94 total cpu time spent up to now is 16.0 secs Computing kpt #: 95 total cpu time spent up to now is 16.1 secs Computing kpt #: 96 total cpu time spent up to now is 16.2 secs Computing kpt #: 97 total cpu time spent up to now is 16.4 secs Computing kpt #: 98 total cpu time spent up to now is 16.5 secs Computing kpt #: 99 total cpu 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18.6 secs Computing kpt #: 115 total cpu time spent up to now is 18.7 secs Computing kpt #: 116 total cpu time spent up to now is 18.8 secs Computing kpt #: 117 total cpu time spent up to now is 19.0 secs Computing kpt #: 118 total cpu time spent up to now is 19.1 secs Computing kpt #: 119 total cpu time spent up to now is 19.2 secs Computing kpt #: 120 total cpu time spent up to now is 19.4 secs Computing kpt #: 121 total cpu time spent up to now is 19.5 secs Computing kpt #: 122 total cpu time spent up to now is 19.6 secs Computing kpt #: 123 total cpu time spent up to now is 19.7 secs Computing kpt #: 124 total cpu time spent up to now is 19.9 secs Computing kpt #: 125 total cpu time spent up to now is 20.0 secs Computing kpt #: 126 total cpu time spent up to now is 20.1 secs Computing kpt #: 127 total cpu time spent up to now is 20.3 secs Computing kpt #: 128 total cpu time spent up to now is 20.4 secs Computing kpt #: 129 total cpu time spent up to now is 20.5 secs Computing kpt 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spent up to now is 22.9 secs Computing kpt #: 146 total cpu time spent up to now is 23.1 secs Computing kpt #: 147 total cpu time spent up to now is 23.2 secs Computing kpt #: 148 total cpu time spent up to now is 23.4 secs Computing kpt #: 149 total cpu time spent up to now is 23.5 secs Computing kpt #: 150 total cpu time spent up to now is 23.7 secs Computing kpt #: 151 total cpu time spent up to now is 23.8 secs Computing kpt #: 152 total cpu time spent up to now is 23.9 secs Computing kpt #: 153 total cpu time spent up to now is 24.1 secs Computing kpt #: 154 total cpu time spent up to now is 24.2 secs Computing kpt #: 155 total cpu time spent up to now is 24.4 secs Computing kpt #: 156 total cpu time spent up to now is 24.5 secs Computing kpt #: 157 total cpu time spent up to now is 24.6 secs Computing kpt #: 158 total cpu time spent up to now is 24.8 secs Computing kpt #: 159 total cpu time spent up to now is 24.9 secs Computing kpt #: 160 total cpu time spent up to now is 25.1 secs Computing kpt #: 161 total cpu time spent up to now is 25.2 secs Computing kpt #: 162 total cpu time spent up to now is 25.3 secs Computing kpt #: 163 total cpu time spent up to now is 25.5 secs Computing kpt #: 164 total cpu time spent up to now is 25.6 secs Computing kpt #: 165 total cpu time spent up to now is 25.8 secs Computing kpt #: 166 total cpu time spent up to now is 25.9 secs Computing kpt #: 167 total cpu time spent up to now is 26.0 secs Computing kpt #: 168 total cpu time spent up to now is 26.2 secs Computing kpt #: 169 total cpu time spent up to now is 26.3 secs Computing kpt #: 170 total cpu time spent up to now is 26.5 secs Computing kpt #: 171 total cpu time spent up to now is 26.6 secs Computing kpt #: 172 total cpu time spent up to now is 26.7 secs Computing kpt #: 173 total cpu time spent up to now is 26.9 secs Computing kpt #: 174 total cpu time spent up to now is 27.0 secs Computing kpt #: 175 total cpu time spent up to now is 27.2 secs Computing kpt #: 176 total cpu time spent up to now is 27.3 secs Computing kpt #: 177 total cpu time spent up to now is 27.4 secs Computing kpt #: 178 total cpu time spent up to now is 27.6 secs Computing kpt #: 179 total cpu time spent up to now is 27.7 secs Computing kpt #: 180 total cpu time spent up to now is 27.8 secs Computing kpt #: 181 total cpu time spent up to now is 28.0 secs Computing kpt #: 182 total cpu time spent up to now is 28.1 secs Computing kpt #: 183 total cpu time spent up to now is 28.2 secs Computing kpt #: 184 total cpu time spent up to now is 28.4 secs Computing kpt #: 185 total cpu time spent up to now is 28.5 secs Computing kpt #: 186 total cpu time spent up to now is 28.6 secs Computing kpt #: 187 total cpu time spent up to now is 28.8 secs Computing kpt #: 188 total cpu time spent up to now is 28.9 secs Computing kpt #: 189 total cpu time spent up to now is 29.0 secs Computing kpt #: 190 total cpu time spent up to now is 29.2 secs Computing kpt #: 191 total cpu time spent up to now is 29.3 secs Computing kpt #: 192 total cpu time spent up to now is 29.4 secs Computing kpt #: 193 total cpu time spent up to now is 29.6 secs Computing kpt #: 194 total cpu time spent up to now is 29.7 secs Computing kpt #: 195 total cpu time spent up to now is 29.8 secs Computing kpt #: 196 total cpu time spent up to now is 29.9 secs Computing kpt #: 197 total cpu time spent up to now is 30.1 secs Computing kpt #: 198 total cpu time spent up to now is 30.2 secs Computing kpt #: 199 total cpu time spent up to now is 30.3 secs Computing kpt #: 200 total cpu time spent up to now is 30.5 secs Computing kpt #: 201 total cpu time spent up to now is 30.6 secs Computing kpt #: 202 total cpu time spent up to now is 30.7 secs Computing kpt #: 203 total cpu time spent up to now is 30.8 secs Computing kpt #: 204 total cpu time spent up to now is 31.0 secs Computing kpt #: 205 total cpu time spent up to now is 31.1 secs Computing kpt #: 206 total cpu time spent up to now is 31.2 secs Computing kpt #: 207 total cpu time spent up to now is 31.4 secs Computing kpt #: 208 total cpu time spent up to now is 31.5 secs Computing kpt #: 209 total cpu time spent up to now is 31.6 secs Computing kpt #: 210 total cpu time spent up to now is 31.7 secs Computing kpt #: 211 total cpu time spent up to now is 31.9 secs Computing kpt #: 212 total cpu time spent up to now is 32.0 secs Computing kpt #: 213 total cpu time spent up to now is 32.1 secs Computing kpt #: 214 total cpu time spent up to now is 32.3 secs Computing kpt #: 215 total cpu time spent up to now is 32.4 secs Computing kpt #: 216 total cpu time spent up to now is 32.5 secs Computing kpt #: 217 total cpu time spent up to now is 32.6 secs Computing kpt #: 218 total cpu time spent up to now is 32.8 secs Computing kpt #: 219 total cpu time spent up to now is 32.9 secs Computing kpt #: 220 total cpu time spent up to now is 33.0 secs Computing kpt #: 221 total cpu time spent up to now is 33.2 secs Computing kpt #: 222 total cpu time spent up to now is 33.3 secs Computing kpt #: 223 total cpu time spent up to now is 33.4 secs Computing kpt #: 224 total cpu time spent up to now is 33.5 secs Computing kpt #: 225 total cpu time spent up to now is 33.7 secs Computing kpt #: 226 total cpu time spent up to now is 33.8 secs Computing kpt #: 227 total cpu time spent up to now is 33.9 secs Computing kpt #: 228 total cpu time spent up to now is 34.0 secs Computing kpt #: 229 total cpu time spent up to now is 34.2 secs Computing kpt #: 230 total cpu time spent up to now is 34.3 secs Computing kpt #: 231 total cpu time spent up to now is 34.4 secs Computing kpt #: 232 total cpu time spent up to now is 34.6 secs Computing kpt #: 233 total cpu time spent up to now is 34.7 secs Computing kpt #: 234 total cpu time spent up to now is 34.8 secs Computing kpt #: 235 total cpu time spent up to now is 34.9 secs Computing kpt #: 236 total cpu time spent up to now is 35.1 secs Computing kpt #: 237 total cpu time spent up to now is 35.2 secs Computing kpt #: 238 total cpu time spent up to now is 35.3 secs Computing kpt #: 239 total cpu time spent up to now is 35.4 secs Computing kpt #: 240 total cpu time spent up to now is 35.6 secs Computing kpt #: 241 total cpu time spent up to now is 35.7 secs Computing kpt #: 242 total cpu time spent up to now is 35.8 secs Computing kpt #: 243 total cpu time spent up to now is 36.0 secs Computing kpt #: 244 total cpu time spent up to now is 36.1 secs Computing kpt #: 245 total cpu time spent up to now is 36.2 secs Computing kpt #: 246 total cpu time spent up to now is 36.4 secs Computing kpt #: 247 total cpu time spent up to now is 36.5 secs Computing kpt #: 248 total cpu time spent up to now is 36.6 secs Computing kpt #: 249 total cpu time spent up to now is 36.7 secs Computing kpt #: 250 total cpu time spent up to now is 36.9 secs Computing kpt #: 251 total cpu time spent up to now is 37.0 secs Computing kpt #: 252 total cpu time spent up to now is 37.1 secs Computing kpt #: 253 total cpu time spent up to now is 37.2 secs Computing kpt #: 254 total cpu time spent up to now is 37.4 secs Computing kpt #: 255 total cpu time spent up to now is 37.5 secs Computing kpt #: 256 total cpu time spent up to now is 37.6 secs Computing kpt #: 257 total cpu time spent up to now is 37.7 secs Computing kpt #: 258 total cpu time spent up to now is 37.8 secs Computing kpt #: 259 total cpu time spent up to now is 38.0 secs Computing kpt #: 260 total cpu time spent up to now is 38.1 secs Computing kpt #: 261 total cpu time spent up to now is 38.2 secs Computing kpt #: 262 total cpu time spent up to now is 38.3 secs Computing kpt #: 263 total cpu time spent up to now is 38.5 secs Computing kpt #: 264 total cpu time spent up to now is 38.6 secs Computing kpt #: 265 total cpu time spent up to now is 38.7 secs Computing kpt #: 266 total cpu time spent up to now is 38.8 secs Computing kpt #: 267 total cpu time spent up to now is 39.0 secs Computing kpt #: 268 total cpu time spent up to now is 39.1 secs Computing kpt #: 269 total cpu time spent up to now is 39.2 secs Computing kpt #: 270 total cpu time spent up to now is 39.3 secs Computing kpt #: 271 total cpu time spent up to now is 39.5 secs Computing kpt #: 272 total cpu time spent up to now is 39.6 secs Computing kpt #: 273 total cpu time spent up to now is 39.7 secs Computing kpt #: 274 total cpu time spent up to now is 39.9 secs Computing kpt #: 275 total cpu time spent up to now is 40.0 secs Computing kpt #: 276 total cpu time spent up to now is 40.1 secs Computing kpt #: 277 total cpu time spent up to now is 40.2 secs Computing kpt #: 278 total cpu time spent up to now is 40.4 secs Computing kpt #: 279 total cpu time spent up to now is 40.5 secs Computing kpt #: 280 total cpu time spent up to now is 40.6 secs Computing kpt #: 281 total cpu time spent up to now is 40.8 secs Computing kpt #: 282 total cpu time spent up to now is 40.9 secs Computing kpt #: 283 total cpu time spent up to now is 41.0 secs Computing kpt #: 284 total cpu time spent up to now is 41.1 secs Computing kpt #: 285 total cpu time spent up to now is 41.3 secs Computing kpt #: 286 total cpu time spent up to now is 41.4 secs Computing kpt #: 287 total cpu time spent up to now is 41.5 secs Computing kpt #: 288 total cpu time spent up to now is 41.7 secs Computing kpt #: 289 total cpu time spent up to now is 41.8 secs Computing kpt #: 290 total cpu time spent up to now is 41.9 secs Computing kpt #: 291 total cpu time spent up to now is 42.1 secs Computing kpt #: 292 total cpu time spent up to now is 42.2 secs Computing kpt #: 293 total cpu time spent up to now is 42.3 secs Computing kpt #: 294 total cpu time spent up to now is 42.4 secs Computing kpt #: 295 total cpu time spent up to now is 42.6 secs Computing kpt #: 296 total cpu time spent up to now is 42.7 secs Computing kpt #: 297 total cpu time spent up to now is 42.8 secs Computing kpt #: 298 total cpu time spent up to now is 42.9 secs Computing kpt #: 299 total cpu time spent up to now is 43.1 secs Computing kpt #: 300 total cpu time spent up to now is 43.2 secs Computing kpt #: 301 total cpu time spent up to now is 43.3 secs Computing kpt #: 302 total cpu time spent up to now is 43.5 secs Computing kpt #: 303 total cpu time spent up to now is 43.6 secs Computing kpt #: 304 total cpu time spent up to now is 43.7 secs Computing kpt #: 305 total cpu time spent up to now is 43.8 secs Computing kpt #: 306 total cpu time spent up to now is 44.0 secs Computing kpt #: 307 total cpu time spent up to now is 44.1 secs Computing kpt #: 308 total cpu time spent up to now is 44.2 secs Computing kpt #: 309 total cpu time spent up to now is 44.4 secs Computing kpt #: 310 total cpu time spent up to now is 44.5 secs Computing kpt #: 311 total cpu time spent up to now is 44.6 secs Computing kpt #: 312 total cpu time spent up to now is 44.8 secs Computing kpt #: 313 total cpu time spent up to now is 44.9 secs Computing kpt #: 314 total cpu time spent up to now is 45.0 secs Computing kpt #: 315 total cpu time spent up to now is 45.1 secs Computing kpt #: 316 total cpu time spent up to now is 45.3 secs Computing kpt #: 317 total cpu time spent up to now is 45.4 secs Computing kpt #: 318 total cpu time spent up to now is 45.5 secs Computing kpt #: 319 total cpu time spent up to now is 45.6 secs Computing kpt #: 320 total cpu time spent up to now is 45.8 secs Computing kpt #: 321 total cpu time spent up to now is 45.9 secs Computing kpt #: 322 total cpu time spent up to now is 46.0 secs Computing kpt #: 323 total cpu time spent up to now is 46.2 secs Computing kpt #: 324 total cpu time spent up to now is 46.3 secs Computing kpt #: 325 total cpu time spent up to now is 46.4 secs Computing kpt #: 326 total cpu time spent up to now is 46.5 secs Computing kpt #: 327 total cpu time spent up to now is 46.7 secs Computing kpt #: 328 total cpu time spent up to now is 46.8 secs Computing kpt #: 329 total cpu time spent up to now is 46.9 secs Computing kpt #: 330 total cpu time spent up to now is 47.1 secs Computing kpt #: 331 total cpu time spent up to now is 47.2 secs Computing kpt #: 332 total cpu time spent up to now is 47.3 secs Computing kpt #: 333 total cpu time spent up to now is 47.4 secs Computing kpt #: 334 total cpu time spent up to now is 47.6 secs Computing kpt #: 335 total cpu time spent up to now is 47.7 secs Computing kpt #: 336 total cpu time spent up to now is 47.8 secs Computing kpt #: 337 total cpu time spent up to now is 48.0 secs Computing kpt #: 338 total cpu time spent up to now is 48.1 secs Computing kpt #: 339 total cpu time spent up to now is 48.3 secs Computing kpt #: 340 total cpu time spent up to now is 48.4 secs Computing kpt #: 341 total cpu time spent up to now is 48.5 secs Computing kpt #: 342 total cpu time spent up to now is 48.7 secs Computing kpt #: 343 total cpu time spent up to now is 48.8 secs Computing kpt #: 344 total cpu time spent up to now is 49.0 secs Computing kpt #: 345 total cpu time spent up to now is 49.1 secs Computing kpt #: 346 total cpu time spent up to now is 49.3 secs Computing kpt #: 347 total cpu time spent up to now is 49.4 secs Computing kpt #: 348 total cpu time spent up to now is 49.5 secs Computing kpt #: 349 total cpu time spent up to now is 49.7 secs Computing kpt #: 350 total cpu time spent up to now is 49.8 secs Computing kpt #: 351 total cpu time spent up to now is 50.0 secs Computing kpt #: 352 total cpu time spent up to now is 50.1 secs Computing kpt #: 353 total cpu time spent up to now is 50.3 secs ethr = 6.25E-08, avg # of iterations = 13.0 total cpu time spent up to now is 50.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -48.3385 -48.3385 -20.3770 -20.3770 -20.1985 -20.1985 -20.1985 -20.1985 -11.4851 -11.4851 0.9549 0.9549 1.4759 1.4759 1.4759 1.4759 5.4595 5.4595 11.1505 11.1505 11.1505 11.1505 11.1505 11.1505 k = 0.0094-0.0054 0.0077 ( 3363 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1984 -20.1984 -20.1983 -20.1983 -11.4848 -11.4848 0.9536 0.9536 1.4735 1.4735 1.4752 1.4752 5.4643 5.4643 11.1440 11.1440 11.1526 11.1526 11.1527 11.1527 k = 0.0189-0.0109 0.0154 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1983 -20.1983 -20.1983 -20.1983 -11.4838 -11.4838 0.9495 0.9495 1.4663 1.4663 1.4731 1.4731 5.4784 5.4784 11.1247 11.1247 11.1589 11.1589 11.1593 11.1593 k = 0.0283-0.0163 0.0231 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1983 -20.1983 -20.1983 -20.1983 -11.4823 -11.4823 0.9428 0.9428 1.4545 1.4545 1.4696 1.4696 5.5018 5.5018 11.0933 11.0933 11.1693 11.1693 11.1702 11.1702 k = 0.0377-0.0218 0.0308 ( 3335 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1984 -20.1984 -20.1983 -20.1983 -11.4802 -11.4802 0.9333 0.9333 1.4384 1.4384 1.4648 1.4648 5.5341 5.5341 11.0507 11.0507 11.1839 11.1839 11.1854 11.1854 k = 0.0472-0.0272 0.0385 ( 3335 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1985 -20.1985 -20.1983 -20.1983 -11.4775 -11.4775 0.9209 0.9209 1.4185 1.4185 1.4586 1.4586 5.5751 5.5751 10.9984 10.9984 11.2026 11.2026 11.2050 11.2050 k = 0.0566-0.0327 0.0462 ( 3347 PWs) bands (ev): -48.3384 -48.3384 -20.3771 -20.3771 -20.1987 -20.1987 -20.1984 -20.1984 -11.4741 -11.4741 0.9055 0.9055 1.3952 1.3952 1.4510 1.4510 5.6242 5.6242 10.9377 10.9377 11.2253 11.2253 11.2287 11.2287 k = 0.0660-0.0381 0.0539 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3772 -20.3772 -20.1988 -20.1988 -20.1985 -20.1985 -11.4703 -11.4703 0.8871 0.8871 1.3693 1.3693 1.4422 1.4422 5.6809 5.6809 10.8699 10.8699 11.2520 11.2520 11.2566 11.2566 k = 0.0755-0.0436 0.0616 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3773 -20.3773 -20.1990 -20.1990 -20.1985 -20.1985 -11.4658 -11.4658 0.8656 0.8656 1.3412 1.3412 1.4322 1.4322 5.7448 5.7448 10.7963 10.7963 11.2827 11.2827 11.2887 11.2887 k = 0.0849-0.0490 0.0693 ( 3347 PWs) bands (ev): -48.3384 -48.3384 -20.3774 -20.3774 -20.1991 -20.1991 -20.1986 -20.1986 -11.4608 -11.4608 0.8408 0.8408 1.3117 1.3117 1.4210 1.4210 5.8152 5.8152 10.7182 10.7182 11.3172 11.3172 11.3247 11.3247 k = 0.0943-0.0545 0.0770 ( 3339 PWs) bands (ev): -48.3384 -48.3384 -20.3775 -20.3775 -20.1992 -20.1992 -20.1986 -20.1986 -11.4553 -11.4553 0.8128 0.8128 1.2812 1.2812 1.4087 1.4087 5.8916 5.8916 10.6365 10.6365 11.3555 11.3555 11.3648 11.3648 k = 0.1038-0.0599 0.0847 ( 3355 PWs) bands (ev): -48.3384 -48.3384 -20.3777 -20.3777 -20.1995 -20.1995 -20.1988 -20.1988 -11.4494 -11.4494 0.7815 0.7815 1.2504 1.2504 1.3953 1.3953 5.9733 5.9733 10.5522 10.5522 11.3975 11.3975 11.4086 11.4086 k = 0.1132-0.0654 0.0924 ( 3355 PWs) bands (ev): -48.3384 -48.3384 -20.3778 -20.3778 -20.1997 -20.1997 -20.1989 -20.1989 -11.4429 -11.4429 0.7471 0.7471 1.2195 1.2195 1.3810 1.3810 6.0598 6.0598 10.4661 10.4661 11.4431 11.4431 11.4562 11.4562 k = 0.1226-0.0708 0.1001 ( 3347 PWs) bands (ev): -48.3384 -48.3384 -20.3779 -20.3779 -20.1998 -20.1998 -20.1989 -20.1989 -11.4360 -11.4360 0.7097 0.7097 1.1890 1.1890 1.3657 1.3657 6.1504 6.1504 10.3788 10.3788 11.4922 11.4922 11.5074 11.5074 k = 0.1321-0.0763 0.1078 ( 3339 PWs) bands (ev): -48.3383 -48.3383 -20.3780 -20.3780 -20.2000 -20.2000 -20.1990 -20.1990 -11.4287 -11.4287 0.6696 0.6696 1.1592 1.1592 1.3496 1.3496 6.2447 6.2447 10.2909 10.2909 11.5447 11.5447 11.5622 11.5622 k = 0.1415-0.0817 0.1155 ( 3347 PWs) bands (ev): -48.3383 -48.3383 -20.3782 -20.3782 -20.2003 -20.2003 -20.1991 -20.1991 -11.4210 -11.4210 0.6271 0.6271 1.1300 1.1300 1.3327 1.3327 6.3419 6.3419 10.2029 10.2029 11.6005 11.6005 11.6204 11.6204 k = 0.1509-0.0871 0.1232 ( 3331 PWs) bands (ev): -48.3383 -48.3383 -20.3783 -20.3783 -20.2004 -20.2004 -20.1992 -20.1992 -11.4129 -11.4129 0.5825 0.5825 1.1016 1.1016 1.3151 1.3151 6.4415 6.4415 10.1152 10.1152 11.6595 11.6595 11.6819 11.6819 k = 0.1604-0.0926 0.1309 ( 3331 PWs) bands (ev): -48.3383 -48.3383 -20.3785 -20.3785 -20.2007 -20.2007 -20.1993 -20.1993 -11.4045 -11.4045 0.5363 0.5363 1.0740 1.0740 1.2968 1.2968 6.5429 6.5429 10.0281 10.0281 11.6281 11.6281 11.7216 11.7216 k = 0.1698-0.0980 0.1387 ( 3339 PWs) bands (ev): -48.3383 -48.3383 -20.3787 -20.3787 -20.2010 -20.2010 -20.1994 -20.1994 -11.3958 -11.3958 0.4888 0.4888 1.0471 1.0471 1.2781 1.2781 6.6455 6.6455 9.9419 9.9419 11.5067 11.5067 11.7866 11.7866 k = 0.1792-0.1035 0.1464 ( 3335 PWs) bands (ev): -48.3383 -48.3383 -20.3789 -20.3789 -20.2012 -20.2012 -20.1995 -20.1995 -11.3868 -11.3868 0.4405 0.4405 1.0209 1.0209 1.2588 1.2588 6.7485 6.7485 9.8569 9.8569 11.3889 11.3889 11.8545 11.8545 k = 0.1887-0.1089 0.1541 ( 3335 PWs) bands (ev): -48.3383 -48.3383 -20.3790 -20.3790 -20.2015 -20.2015 -20.1996 -20.1996 -11.3776 -11.3776 0.3916 0.3916 0.9954 0.9954 1.2392 1.2392 6.8513 6.8513 9.7733 9.7733 11.2755 11.2755 11.9250 11.9250 k = 0.1981-0.1144 0.1618 ( 3335 PWs) bands (ev): -48.3383 -48.3383 -20.3792 -20.3792 -20.2017 -20.2017 -20.1997 -20.1997 -11.3683 -11.3683 0.3426 0.3426 0.9704 0.9704 1.2193 1.2193 6.9531 6.9531 9.6912 9.6912 11.1674 11.1674 11.9982 11.9982 k = 0.2075-0.1198 0.1695 ( 3335 PWs) bands (ev): -48.3382 -48.3382 -20.3794 -20.3794 -20.2020 -20.2020 -20.1998 -20.1998 -11.3587 -11.3587 0.2937 0.2937 0.9460 0.9460 1.1992 1.1992 7.0532 7.0532 9.6108 9.6108 11.0653 11.0653 12.0738 12.0738 k = 0.2170-0.1253 0.1772 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3796 -20.3796 -20.2023 -20.2023 -20.2000 -20.2000 -11.3491 -11.3491 0.2452 0.2452 0.9221 0.9221 1.1789 1.1789 7.1505 7.1505 9.5323 9.5323 10.9703 10.9703 12.1518 12.1518 k = 0.2264-0.1307 0.1849 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3798 -20.3798 -20.2026 -20.2026 -20.2001 -20.2001 -11.3393 -11.3393 0.1974 0.1974 0.8987 0.8987 1.1585 1.1585 7.2442 7.2442 9.4557 9.4557 10.8832 10.8832 12.2320 12.2320 k = 0.2358-0.1362 0.1926 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3800 -20.3800 -20.2029 -20.2029 -20.2002 -20.2002 -11.3296 -11.3296 0.1503 0.1503 0.8758 0.8758 1.1382 1.1382 7.3333 7.3333 9.3812 9.3812 10.8051 10.8051 12.3143 12.3143 k = 0.2453-0.1416 0.2003 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3802 -20.3802 -20.2031 -20.2031 -20.2004 -20.2004 -11.3198 -11.3198 0.1043 0.1043 0.8535 0.8535 1.1179 1.1179 7.4166 7.4166 9.3088 9.3088 10.7372 10.7372 12.3986 12.3986 k = 0.2547-0.1471 0.2080 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3804 -20.3804 -20.2034 -20.2034 -20.2005 -20.2005 -11.3100 -11.3100 0.0595 0.0595 0.8316 0.8316 1.0977 1.0977 7.4931 7.4931 9.2387 9.2387 10.6805 10.6805 12.4848 12.4848 k = 0.2642-0.1525 0.2157 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3806 -20.3806 -20.2036 -20.2036 -20.2006 -20.2006 -11.3003 -11.3003 0.0160 0.0160 0.8102 0.8102 1.0778 1.0778 7.5617 7.5617 9.1709 9.1709 10.6360 10.6360 12.5727 12.5727 k = 0.2736-0.1580 0.2234 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3808 -20.3808 -20.2038 -20.2038 -20.2008 -20.2008 -11.2906 -11.2906 -0.0261 -0.0261 0.7894 0.7894 1.0581 1.0581 7.6214 7.6214 9.1054 9.1054 10.6047 10.6047 12.6623 12.6623 k = 0.2830-0.1634 0.2311 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3809 -20.3809 -20.2041 -20.2041 -20.2009 -20.2009 -11.2811 -11.2811 -0.0667 -0.0667 0.7691 0.7691 1.0388 1.0388 7.6714 7.6714 9.0423 9.0423 10.5874 10.5874 12.7533 12.7533 k = 0.2925-0.1688 0.2388 ( 3343 PWs) bands (ev): -48.3382 -48.3382 -20.3811 -20.3811 -20.2043 -20.2043 -20.2010 -20.2010 -11.2718 -11.2718 -0.1057 -0.1057 0.7494 0.7494 1.0199 1.0199 7.7112 7.7112 8.9817 8.9817 10.5845 10.5845 12.8457 12.8457 k = 0.3019-0.1743 0.2465 ( 3327 PWs) bands (ev): -48.3381 -48.3381 -20.3812 -20.3812 -20.2044 -20.2044 -20.2011 -20.2011 -11.2626 -11.2626 -0.1431 -0.1431 0.7304 0.7304 1.0014 1.0014 7.7406 7.7406 8.9235 8.9235 10.5961 10.5961 12.9393 12.9393 k = 0.3113-0.1797 0.2542 ( 3339 PWs) bands (ev): -48.3381 -48.3381 -20.3814 -20.3814 -20.2047 -20.2047 -20.2013 -20.2013 -11.2537 -11.2537 -0.1787 -0.1787 0.7119 0.7119 0.9834 0.9834 7.7598 7.7598 8.8679 8.8679 10.6219 10.6219 13.0340 13.0340 k = 0.3208-0.1852 0.2619 ( 3347 PWs) bands (ev): -48.3381 -48.3381 -20.3816 -20.3816 -20.2049 -20.2049 -20.2014 -20.2014 -11.2450 -11.2450 -0.2126 -0.2126 0.6942 0.6942 0.9660 0.9660 7.7693 7.7693 8.8149 8.8149 10.6612 10.6612 13.1295 13.1295 k = 0.3302-0.1906 0.2696 ( 3347 PWs) bands (ev): -48.3381 -48.3381 -20.3818 -20.3818 -20.2051 -20.2051 -20.2015 -20.2015 -11.2366 -11.2366 -0.2447 -0.2447 0.6772 0.6772 0.9491 0.9491 7.7701 7.7701 8.7644 8.7644 10.7130 10.7130 13.2257 13.2257 k = 0.3396-0.1961 0.2773 ( 3347 PWs) bands (ev): -48.3381 -48.3381 -20.3819 -20.3819 -20.2053 -20.2053 -20.2016 -20.2016 -11.2285 -11.2285 -0.2749 -0.2749 0.6609 0.6609 0.9330 0.9330 7.7633 7.7633 8.7165 8.7165 10.7759 10.7759 13.3224 13.3224 k = 0.3491-0.2015 0.2850 ( 3347 PWs) bands (ev): -48.3381 -48.3381 -20.3820 -20.3820 -20.2055 -20.2055 -20.2017 -20.2017 -11.2207 -11.2207 -0.3034 -0.3034 0.6453 0.6453 0.9175 0.9175 7.7500 7.7500 8.6713 8.6713 10.8484 10.8484 13.4193 13.4193 k = 0.3585-0.2070 0.2927 ( 3338 PWs) bands (ev): -48.3381 -48.3381 -20.3821 -20.3821 -20.2056 -20.2056 -20.2018 -20.2018 -11.2133 -11.2133 -0.3301 -0.3301 0.6306 0.6306 0.9028 0.9028 7.7316 7.7316 8.6288 8.6288 10.9289 10.9289 13.5162 13.5162 k = 0.3679-0.2124 0.3004 ( 3346 PWs) bands (ev): -48.3381 -48.3381 -20.3823 -20.3823 -20.2058 -20.2058 -20.2019 -20.2019 -11.2062 -11.2062 -0.3549 -0.3549 0.6167 0.6167 0.8888 0.8888 7.7093 7.7093 8.5889 8.5889 11.0158 11.0158 13.6128 13.6128 k = 0.3774-0.2179 0.3081 ( 3346 PWs) bands (ev): -48.3381 -48.3381 -20.3824 -20.3824 -20.2060 -20.2060 -20.2020 -20.2020 -11.1996 -11.1996 -0.3780 -0.3780 0.6036 0.6036 0.8757 0.8757 7.6843 7.6843 8.5517 8.5517 11.1074 11.1074 13.7086 13.7086 k = 0.3868-0.2233 0.3158 ( 3354 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2061 -20.2061 -20.2021 -20.2021 -11.1933 -11.1933 -0.3992 -0.3992 0.5914 0.5914 0.8634 0.8634 7.6576 7.6576 8.5172 8.5172 11.2022 11.2022 13.8032 13.8032 k = 0.3962-0.2288 0.3235 ( 3334 PWs) bands (ev): -48.3380 -48.3380 -20.3825 -20.3825 -20.2061 -20.2061 -20.2021 -20.2021 -11.1875 -11.1875 -0.4186 -0.4186 0.5801 0.5801 0.8520 0.8520 7.6301 7.6301 8.4854 8.4854 11.2985 11.2985 13.8962 13.8962 k = 0.4057-0.2342 0.3312 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3826 -20.3826 -20.2062 -20.2062 -20.2022 -20.2022 -11.1822 -11.1822 -0.4363 -0.4363 0.5697 0.5697 0.8415 0.8415 7.6027 7.6027 8.4564 8.4564 11.3947 11.3947 13.9868 13.9868 k = 0.4151-0.2397 0.3389 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2062 -20.2062 -20.2023 -20.2023 -11.1773 -11.1773 -0.4522 -0.4522 0.5602 0.5602 0.8319 0.8319 7.5761 7.5761 8.4301 8.4301 11.4892 11.4892 14.0744 14.0744 k = 0.4245-0.2451 0.3466 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2063 -20.2063 -20.2024 -20.2024 -11.1729 -11.1729 -0.4664 -0.4664 0.5517 0.5517 0.8232 0.8232 7.5509 7.5509 8.4065 8.4065 11.5803 11.5803 14.1580 14.1580 k = 0.4340-0.2505 0.3543 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2064 -20.2064 -20.2024 -20.2024 -11.1690 -11.1690 -0.4789 -0.4789 0.5441 0.5441 0.8156 0.8156 7.5276 7.5276 8.3857 8.3857 11.6664 11.6664 14.2367 14.2367 k = 0.4434-0.2560 0.3620 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2064 -20.2064 -20.2024 -20.2024 -11.1655 -11.1655 -0.4896 -0.4896 0.5375 0.5375 0.8089 0.8089 7.5066 7.5066 8.3677 8.3677 11.7458 11.7458 14.3092 14.3092 k = 0.4528-0.2614 0.3697 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2065 -20.2065 -20.2025 -20.2025 -11.1626 -11.1626 -0.4987 -0.4987 0.5320 0.5320 0.8032 0.8032 7.4883 7.4883 8.3524 8.3524 11.8168 11.8168 14.3742 14.3742 k = 0.4623-0.2669 0.3774 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1602 -11.1602 -0.5061 -0.5061 0.5274 0.5274 0.7985 0.7985 7.4729 7.4729 8.3399 8.3399 11.8777 11.8777 14.4303 14.4303 k = 0.4717-0.2723 0.3851 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1584 -11.1584 -0.5118 -0.5118 0.5238 0.5238 0.7949 0.7949 7.4608 7.4608 8.3302 8.3302 11.9269 11.9269 14.4759 14.4760 k = 0.4811-0.2778 0.3928 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2065 -20.2065 -20.2025 -20.2025 -11.1570 -11.1570 -0.5159 -0.5159 0.5212 0.5212 0.7923 0.7923 7.4520 7.4520 8.3232 8.3232 11.9632 11.9632 14.5098 14.5098 k = 0.4906-0.2832 0.4005 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1562 -11.1562 -0.5184 -0.5184 0.5197 0.5197 0.7907 0.7907 7.4466 7.4466 8.3190 8.3190 11.9854 11.9854 14.5306 14.5306 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1560 -11.1560 -0.5192 -0.5192 0.5192 0.5192 0.7902 0.7902 7.4448 7.4448 8.3176 8.3176 11.9929 11.9929 14.5376 14.5376 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1560 -11.1560 -0.5192 -0.5192 0.5192 0.5192 0.7902 0.7902 7.4448 7.4448 8.3176 8.3176 11.9929 11.9929 14.5376 14.5376 k = 0.5000-0.2780 0.4158 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1559 -11.1559 -0.5185 -0.5185 0.5184 0.5184 0.7893 0.7893 7.4481 7.4481 8.3207 8.3207 11.9896 11.9896 14.5186 14.5186 k = 0.5000-0.2673 0.4234 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2026 -20.2026 -11.1558 -11.1558 -0.5164 -0.5164 0.5159 0.5159 0.7864 0.7864 7.4577 7.4577 8.3299 8.3299 11.9797 11.9797 14.4482 14.4482 k = 0.5000-0.2566 0.4309 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2026 -20.2026 -11.1556 -11.1556 -0.5129 -0.5129 0.5118 0.5118 0.7817 0.7817 7.4736 7.4736 8.3451 8.3451 11.9633 11.9633 14.3279 14.3279 k = 0.5000-0.2459 0.4385 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2027 -20.2027 -11.1554 -11.1554 -0.5080 -0.5080 0.5061 0.5061 0.7752 0.7752 7.4958 7.4958 8.3663 8.3663 11.9403 11.9403 14.1799 14.1799 k = 0.5000-0.2352 0.4460 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2027 -20.2027 -11.1551 -11.1551 -0.5018 -0.5018 0.4988 0.4988 0.7670 0.7670 7.5242 7.5242 8.3935 8.3935 11.9110 11.9110 14.0179 14.0179 k = 0.5000-0.2245 0.4536 ( 3328 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2028 -20.2028 -11.1547 -11.1547 -0.4943 -0.4943 0.4900 0.4900 0.7572 0.7572 7.5586 7.5586 8.4264 8.4264 11.8755 11.8755 13.8483 13.8483 k = 0.5000-0.2138 0.4612 ( 3330 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2028 -20.2028 -11.1543 -11.1543 -0.4854 -0.4854 0.4797 0.4797 0.7460 0.7460 7.5989 7.5989 8.4651 8.4651 11.8338 11.8338 13.6748 13.6748 k = 0.5000-0.2031 0.4687 ( 3330 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2029 -20.2029 -11.1538 -11.1538 -0.4752 -0.4752 0.4679 0.4679 0.7336 0.7336 7.6447 7.6447 8.5093 8.5093 11.7862 11.7862 13.4993 13.4993 k = 0.5000-0.1925 0.4763 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2029 -20.2029 -11.1533 -11.1533 -0.4637 -0.4637 0.4547 0.4547 0.7201 0.7201 7.6960 7.6960 8.5590 8.5590 11.7329 11.7329 13.3234 13.3234 k = 0.5000-0.1818 0.4838 ( 3336 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1527 -11.1527 -0.4511 -0.4511 0.4401 0.4401 0.7058 0.7058 7.7523 7.7523 8.6138 8.6138 11.6740 11.6740 13.1480 13.1480 k = 0.5000-0.1711 0.4914 ( 3332 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1521 -11.1521 -0.4372 -0.4372 0.4243 0.4243 0.6908 0.6908 7.8134 7.8134 8.6736 8.6736 11.6099 11.6099 12.9739 12.9739 k = 0.5000-0.1604 0.4990 ( 3336 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2064 -20.2064 -20.2032 -20.2032 -11.1515 -11.1515 -0.4222 -0.4222 0.4072 0.4072 0.6755 0.6755 7.8789 7.8789 8.7383 8.7383 11.5408 11.5408 12.8019 12.8019 k = 0.5000-0.1497 0.5065 ( 3334 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2064 -20.2064 -20.2033 -20.2033 -11.1509 -11.1509 -0.4062 -0.4062 0.3889 0.3889 0.6600 0.6600 7.9484 7.9484 8.8075 8.8075 11.4670 11.4670 12.6325 12.6325 k = 0.5000-0.1390 0.5141 ( 3330 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2034 -20.2034 -11.1503 -11.1503 -0.3892 -0.3892 0.3696 0.3696 0.6446 0.6446 8.0214 8.0214 8.8812 8.8812 11.3888 11.3888 12.4664 12.4664 k = 0.5000-0.1283 0.5217 ( 3334 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2035 -20.2035 -11.1496 -11.1496 -0.3713 -0.3713 0.3493 0.3493 0.6295 0.6295 8.0973 8.0973 8.9589 8.9589 11.3065 11.3065 12.3042 12.3042 k = 0.5000-0.1176 0.5292 ( 3330 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2035 -20.2035 -11.1490 -11.1490 -0.3527 -0.3527 0.3282 0.3282 0.6149 0.6149 8.1755 8.1755 9.0405 9.0405 11.2203 11.2203 12.1466 12.1466 k = 0.5000-0.1069 0.5368 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2036 -20.2036 -11.1484 -11.1484 -0.3334 -0.3334 0.3063 0.3063 0.6010 0.6010 8.2552 8.2552 9.1257 9.1257 11.1308 11.1308 11.9945 11.9945 k = 0.5000-0.0962 0.5443 ( 3332 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2037 -20.2037 -11.1479 -11.1479 -0.3136 -0.3136 0.2841 0.2841 0.5880 0.5880 8.3354 8.3354 9.2143 9.2143 11.0381 11.0381 11.8487 11.8487 k = 0.5000-0.0855 0.5519 ( 3332 PWs) bands (ev): -48.3380 -48.3380 -20.3833 -20.3833 -20.2060 -20.2060 -20.2038 -20.2038 -11.1473 -11.1473 -0.2936 -0.2936 0.2616 0.2616 0.5761 0.5761 8.4151 8.4151 9.3059 9.3059 10.9426 10.9426 11.7104 11.7104 k = 0.5000-0.0748 0.5595 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1468 -11.1468 -0.2737 -0.2737 0.2392 0.2392 0.5653 0.5653 8.4929 8.4929 9.4002 9.4002 10.8448 10.8448 11.5809 11.5809 k = 0.5000-0.0642 0.5670 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2040 -20.2040 -11.1464 -11.1464 -0.2541 -0.2541 0.2175 0.2175 0.5557 0.5557 8.5672 8.5672 9.4970 9.4970 10.7449 10.7449 11.4617 11.4617 k = 0.5000-0.0535 0.5746 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2040 -20.2040 -11.1460 -11.1460 -0.2355 -0.2355 0.1968 0.1968 0.5475 0.5475 8.6361 8.6361 9.5959 9.5959 10.6434 10.6434 11.3548 11.3548 k = 0.5000-0.0428 0.5821 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3833 -20.3833 -20.2058 -20.2058 -20.2041 -20.2041 -11.1457 -11.1457 -0.2183 -0.2183 0.1778 0.1778 0.5407 0.5407 8.6975 8.6975 9.6966 9.6966 10.5405 10.5405 11.2624 11.2624 k = 0.5000-0.0321 0.5897 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2041 -20.2041 -11.1455 -11.1455 -0.2034 -0.2034 0.1615 0.1615 0.5354 0.5354 8.7488 8.7488 9.7984 9.7984 10.4370 10.4370 11.1868 11.1868 k = 0.5000-0.0214 0.5973 ( 3312 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2041 -20.2041 -11.1453 -11.1453 -0.1916 -0.1916 0.1488 0.1488 0.5316 0.5316 8.7878 8.7878 9.9007 9.9007 10.3335 10.3335 11.1305 11.1305 k = 0.5000-0.0107 0.6048 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1452 -11.1452 -0.1841 -0.1841 0.1406 0.1406 0.5293 0.5293 8.8122 8.8122 10.0007 10.0007 10.2328 10.2328 11.0957 11.0957 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1451 -11.1451 -0.1815 -0.1815 0.1378 0.1378 0.5285 0.5285 8.8205 8.8205 10.0686 10.0686 10.1646 10.1646 11.0839 11.0839 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1451 -11.1451 -0.1815 -0.1815 0.1378 0.1378 0.5285 0.5285 8.8205 8.8205 10.0686 10.0686 10.1646 10.1646 11.0839 11.0839 k = 0.4934 0.0114 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1452 -11.1452 -0.1830 -0.1830 0.1386 0.1386 0.5302 0.5302 8.8171 8.8171 10.0240 10.0240 10.2055 10.2055 11.0947 11.0947 k = 0.4868 0.0228 0.6124 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3833 -20.3833 -20.2057 -20.2057 -20.2042 -20.2042 -11.1454 -11.1454 -0.1873 -0.1873 0.1406 0.1406 0.5356 0.5356 8.8064 8.8064 9.9474 9.9474 10.2742 10.2742 11.1245 11.1245 k = 0.4803 0.0342 0.6124 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2041 -20.2041 -11.1457 -11.1457 -0.1938 -0.1938 0.1427 0.1427 0.5446 0.5446 8.7883 8.7883 9.8667 9.8667 10.3467 10.3467 11.1699 11.1699 k = 0.4737 0.0456 0.6124 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2040 -20.2040 -11.1461 -11.1461 -0.2018 -0.2018 0.1445 0.1445 0.5573 0.5573 8.7624 8.7624 9.7884 9.7884 10.4196 10.4196 11.2282 11.2282 k = 0.4671 0.0570 0.6124 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1466 -11.1466 -0.2108 -0.2108 0.1454 0.1454 0.5731 0.5731 8.7290 8.7290 9.7156 9.7156 10.4919 10.4919 11.2973 11.2973 k = 0.4605 0.0684 0.6124 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1471 -11.1471 -0.2204 -0.2204 0.1452 0.1452 0.5917 0.5917 8.6886 8.6886 9.6503 9.6503 10.5628 10.5628 11.3754 11.3754 k = 0.4539 0.0798 0.6124 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2060 -20.2060 -20.2038 -20.2038 -11.1477 -11.1477 -0.2301 -0.2301 0.1441 0.1441 0.6124 0.6124 8.6424 8.6424 9.5931 9.5931 10.6317 10.6317 11.4613 11.4613 k = 0.4474 0.0912 0.6124 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2037 -20.2037 -11.1483 -11.1483 -0.2398 -0.2398 0.1421 0.1421 0.6344 0.6344 8.5918 8.5918 9.5441 9.5441 10.6981 10.6981 11.5539 11.5539 k = 0.4408 0.1026 0.6124 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2036 -20.2036 -11.1489 -11.1489 -0.2492 -0.2492 0.1395 0.1395 0.6571 0.6571 8.5385 8.5385 9.5027 9.5027 10.7614 10.7614 11.6524 11.6524 k = 0.4342 0.1140 0.6124 ( 3321 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2035 -20.2035 -11.1494 -11.1494 -0.2580 -0.2580 0.1365 0.1365 0.6798 0.6798 8.4845 8.4845 9.4682 9.4682 10.8211 10.8211 11.7560 11.7560 k = 0.4276 0.1253 0.6124 ( 3323 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2034 -20.2034 -11.1500 -11.1500 -0.2663 -0.2663 0.1332 0.1332 0.7018 0.7018 8.4315 8.4315 9.4396 9.4396 10.8765 10.8765 11.8639 11.8639 k = 0.4211 0.1367 0.6124 ( 3327 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2034 -20.2034 -11.1505 -11.1505 -0.2737 -0.2737 0.1299 0.1299 0.7227 0.7227 8.3811 8.3811 9.4161 9.4161 10.9272 10.9272 11.9754 11.9754 k = 0.4145 0.1481 0.6124 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2064 -20.2064 -20.2033 -20.2033 -11.1510 -11.1510 -0.2803 -0.2803 0.1268 0.1268 0.7418 0.7418 8.3349 8.3349 9.3970 9.3970 10.9725 10.9725 12.0896 12.0896 k = 0.4079 0.1595 0.6124 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2032 -20.2032 -11.1514 -11.1514 -0.2860 -0.2860 0.1240 0.1240 0.7587 0.7587 8.2939 8.2939 9.3817 9.3817 11.0118 11.0118 12.2054 12.2054 k = 0.4013 0.1709 0.6124 ( 3317 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1518 -11.1518 -0.2908 -0.2908 0.1215 0.1215 0.7731 0.7731 8.2591 8.2591 9.3697 9.3697 11.0448 11.0448 12.3211 12.3211 k = 0.3947 0.1823 0.6124 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1521 -11.1521 -0.2945 -0.2945 0.1195 0.1195 0.7846 0.7846 8.2313 8.2313 9.3607 9.3607 11.0710 11.0710 12.4336 12.4336 k = 0.3882 0.1937 0.6124 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1523 -11.1523 -0.2972 -0.2972 0.1180 0.1180 0.7930 0.7930 8.2111 8.2111 9.3544 9.3544 11.0900 11.0900 12.5367 12.5367 k = 0.3816 0.2051 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1524 -11.1524 -0.2988 -0.2988 0.1171 0.1171 0.7981 0.7981 8.1988 8.1988 9.3507 9.3507 11.1014 11.1014 12.6169 12.6169 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.3683 0.2126 0.6014 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1531 -11.1531 -0.2829 -0.2829 0.0897 0.0897 0.8108 0.8108 8.2527 8.2527 9.4236 9.4236 11.0345 11.0345 12.5597 12.5597 k = 0.3616 0.2088 0.5905 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2030 -20.2030 -11.1541 -11.1541 -0.2690 -0.2690 0.0672 0.0672 0.8224 0.8224 8.3113 8.3113 9.4898 9.4898 10.9639 10.9639 12.4736 12.4736 k = 0.3549 0.2049 0.5796 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2029 -20.2029 -11.1553 -11.1553 -0.2587 -0.2587 0.0508 0.0508 0.8347 0.8347 8.3704 8.3704 9.5464 9.5464 10.8941 10.8941 12.3913 12.3913 k = 0.3482 0.2010 0.5686 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2028 -20.2028 -11.1567 -11.1567 -0.2531 -0.2531 0.0417 0.0417 0.8475 0.8475 8.4297 8.4297 9.5921 9.5921 10.8250 10.8250 12.3127 12.3127 k = 0.3415 0.1972 0.5577 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2027 -20.2027 -11.1585 -11.1585 -0.2530 -0.2530 0.0409 0.0409 0.8608 0.8608 8.4888 8.4888 9.6261 9.6261 10.7572 10.7572 12.2378 12.2378 k = 0.3348 0.1933 0.5468 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2026 -20.2026 -11.1606 -11.1606 -0.2579 -0.2579 0.0481 0.0481 0.8746 0.8746 8.5471 8.5471 9.6484 9.6484 10.6906 10.6906 12.1669 12.1669 k = 0.3281 0.1894 0.5358 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2068 -20.2068 -20.2025 -20.2025 -11.1630 -11.1630 -0.2666 -0.2666 0.0623 0.0623 0.8888 0.8888 8.6040 8.6040 9.6597 9.6597 10.6257 10.6257 12.0999 12.0999 k = 0.3214 0.1856 0.5249 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2068 -20.2068 -20.2024 -20.2024 -11.1658 -11.1658 -0.2777 -0.2777 0.0821 0.0821 0.9034 0.9034 8.6583 8.6583 9.6615 9.6615 10.5625 10.5625 12.0369 12.0369 k = 0.3147 0.1817 0.5140 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2068 -20.2068 -20.2023 -20.2023 -11.1690 -11.1690 -0.2896 -0.2896 0.1061 0.1061 0.9182 0.9182 8.7086 8.7086 9.6562 9.6562 10.5013 10.5013 11.9780 11.9780 k = 0.3080 0.1778 0.5030 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2068 -20.2068 -20.2022 -20.2022 -11.1725 -11.1725 -0.3013 -0.3013 0.1334 0.1334 0.9334 0.9334 8.7526 8.7526 9.6471 9.6471 10.4423 10.4423 11.9232 11.9232 k = 0.3013 0.1740 0.4921 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2068 -20.2068 -20.2020 -20.2020 -11.1765 -11.1765 -0.3119 -0.3119 0.1630 0.1630 0.9487 0.9487 8.7878 8.7878 9.6381 9.6381 10.3857 10.3857 11.8725 11.8725 k = 0.2946 0.1701 0.4811 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2068 -20.2068 -20.2019 -20.2019 -11.1808 -11.1808 -0.3208 -0.3208 0.1945 0.1945 0.9643 0.9643 8.8109 8.8109 9.6336 9.6336 10.3316 10.3316 11.8261 11.8261 k = 0.2879 0.1662 0.4702 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2068 -20.2068 -20.2017 -20.2017 -11.1856 -11.1856 -0.3276 -0.3276 0.2273 0.2273 0.9800 0.9800 8.8187 8.8187 9.6381 9.6381 10.2803 10.2803 11.7839 11.7839 k = 0.2812 0.1624 0.4593 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3826 -20.3826 -20.2067 -20.2067 -20.2016 -20.2016 -11.1907 -11.1907 -0.3320 -0.3320 0.2613 0.2613 0.9958 0.9958 8.8092 8.8092 9.6546 9.6546 10.2320 10.2320 11.7461 11.7461 k = 0.2746 0.1585 0.4483 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3825 -20.3825 -20.2067 -20.2067 -20.2014 -20.2014 -11.1963 -11.1963 -0.3336 -0.3336 0.2962 0.2962 1.0118 1.0118 8.7820 8.7820 9.6844 9.6844 10.1869 10.1869 11.7125 11.7125 k = 0.2679 0.1546 0.4374 ( 3324 PWs) bands (ev): -48.3381 -48.3381 -20.3824 -20.3824 -20.2067 -20.2067 -20.2013 -20.2013 -11.2022 -11.2022 -0.3324 -0.3324 0.3316 0.3316 1.0277 1.0277 8.7387 8.7387 9.7267 9.7267 10.1452 10.1452 11.6833 11.6833 k = 0.2612 0.1508 0.4265 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3823 -20.3823 -20.2066 -20.2066 -20.2012 -20.2012 -11.2086 -11.2086 -0.3281 -0.3281 0.3676 0.3676 1.0437 1.0437 8.6818 8.6818 9.7796 9.7796 10.1071 10.1071 11.6586 11.6586 k = 0.2545 0.1469 0.4155 ( 3324 PWs) bands (ev): -48.3381 -48.3381 -20.3822 -20.3822 -20.2065 -20.2065 -20.2010 -20.2010 -11.2153 -11.2153 -0.3208 -0.3208 0.4039 0.4039 1.0597 1.0597 8.6138 8.6138 9.8407 9.8407 10.0732 10.0732 11.6382 11.6382 k = 0.2478 0.1430 0.4046 ( 3318 PWs) bands (ev): -48.3381 -48.3381 -20.3820 -20.3820 -20.2063 -20.2063 -20.2009 -20.2009 -11.2224 -11.2224 -0.3103 -0.3103 0.4403 0.4403 1.0757 1.0757 8.5373 8.5373 9.9065 9.9065 10.0448 10.0448 11.6223 11.6223 k = 0.2411 0.1392 0.3937 ( 3336 PWs) bands (ev): -48.3381 -48.3381 -20.3820 -20.3820 -20.2063 -20.2063 -20.2008 -20.2008 -11.2299 -11.2299 -0.2967 -0.2967 0.4768 0.4768 1.0916 1.0916 8.4540 8.4540 9.9657 9.9657 10.0322 10.0322 11.6109 11.6109 k = 0.2344 0.1353 0.3827 ( 3344 PWs) bands (ev): -48.3381 -48.3381 -20.3819 -20.3819 -20.2061 -20.2061 -20.2007 -20.2007 -11.2377 -11.2377 -0.2798 -0.2798 0.5133 0.5133 1.1074 1.1074 8.3656 8.3656 9.9747 9.9747 10.0776 10.0776 11.6039 11.6039 k = 0.2277 0.1315 0.3718 ( 3344 PWs) bands (ev): -48.3381 -48.3381 -20.3817 -20.3817 -20.2059 -20.2059 -20.2006 -20.2006 -11.2458 -11.2458 -0.2598 -0.2598 0.5496 0.5496 1.1231 1.1231 8.2730 8.2730 9.9602 9.9602 10.1534 10.1534 11.6014 11.6014 k = 0.2210 0.1276 0.3609 ( 3344 PWs) bands (ev): -48.3381 -48.3381 -20.3816 -20.3816 -20.2057 -20.2057 -20.2004 -20.2004 -11.2543 -11.2543 -0.2365 -0.2365 0.5856 0.5856 1.1387 1.1387 8.1772 8.1772 9.9462 9.9462 10.2350 10.2350 11.6034 11.6034 k = 0.2143 0.1237 0.3499 ( 3348 PWs) bands (ev): -48.3382 -48.3382 -20.3814 -20.3814 -20.2056 -20.2056 -20.2003 -20.2003 -11.2630 -11.2630 -0.2102 -0.2102 0.6213 0.6213 1.1542 1.1542 8.0789 8.0789 9.9354 9.9354 10.3191 10.3191 11.6099 11.6099 k = 0.2076 0.1199 0.3390 ( 3348 PWs) bands (ev): -48.3382 -48.3382 -20.3813 -20.3813 -20.2053 -20.2053 -20.2002 -20.2002 -11.2719 -11.2719 -0.1807 -0.1807 0.6565 0.6565 1.1695 1.1695 7.9786 7.9786 9.9285 9.9285 10.4046 10.4046 11.6209 11.6209 k = 0.2009 0.1160 0.3281 ( 3356 PWs) bands (ev): -48.3382 -48.3382 -20.3811 -20.3811 -20.2052 -20.2052 -20.2001 -20.2001 -11.2811 -11.2811 -0.1483 -0.1483 0.6912 0.6912 1.1847 1.1847 7.8767 7.8767 9.9256 9.9256 10.4906 10.4906 11.6363 11.6363 k = 0.1942 0.1121 0.3171 ( 3347 PWs) bands (ev): -48.3382 -48.3382 -20.3809 -20.3809 -20.2049 -20.2049 -20.1999 -20.1999 -11.2904 -11.2904 -0.1130 -0.1130 0.7253 0.7253 1.1997 1.1997 7.7735 7.7735 9.9271 9.9271 10.5765 10.5765 11.6562 11.6562 k = 0.1875 0.1083 0.3062 ( 3341 PWs) bands (ev): -48.3382 -48.3382 -20.3807 -20.3807 -20.2046 -20.2046 -20.1998 -20.1998 -11.2999 -11.2999 -0.0749 -0.0749 0.7588 0.7588 1.2145 1.2145 7.6694 7.6694 9.9328 9.9328 10.6619 10.6619 11.6805 11.6805 k = 0.1808 0.1044 0.2953 ( 3353 PWs) bands (ev): -48.3382 -48.3382 -20.3806 -20.3806 -20.2043 -20.2043 -20.1998 -20.1998 -11.3095 -11.3095 -0.0341 -0.0341 0.7915 0.7915 1.2291 1.2291 7.5645 7.5645 9.9429 9.9429 10.7461 10.7461 11.7092 11.7092 k = 0.1741 0.1005 0.2843 ( 3357 PWs) bands (ev): -48.3382 -48.3382 -20.3804 -20.3804 -20.2041 -20.2041 -20.1997 -20.1997 -11.3192 -11.3192 0.0091 0.0091 0.8235 0.8235 1.2436 1.2436 7.4592 7.4592 9.9575 9.9575 10.8285 10.8285 11.7422 11.7422 k = 0.1674 0.0967 0.2734 ( 3353 PWs) bands (ev): -48.3382 -48.3382 -20.3802 -20.3802 -20.2038 -20.2038 -20.1996 -20.1996 -11.3289 -11.3289 0.0547 0.0547 0.8547 0.8547 1.2578 1.2578 7.3536 7.3536 9.9764 9.9764 10.9084 10.9084 11.7795 11.7795 k = 0.1607 0.0928 0.2624 ( 3345 PWs) bands (ev): -48.3382 -48.3382 -20.3799 -20.3799 -20.2034 -20.2034 -20.1994 -20.1994 -11.3387 -11.3387 0.1024 0.1024 0.8851 0.8851 1.2719 1.2719 7.2479 7.2479 9.9997 9.9997 10.9851 10.9851 11.8210 11.8210 k = 0.1540 0.0889 0.2515 ( 3349 PWs) bands (ev): -48.3383 -48.3383 -20.3797 -20.3797 -20.2031 -20.2031 -20.1994 -20.1994 -11.3484 -11.3484 0.1520 0.1520 0.9147 0.9147 1.2857 1.2857 7.1423 7.1423 10.0274 10.0274 11.0578 11.0578 11.8666 11.8666 k = 0.1473 0.0851 0.2406 ( 3351 PWs) bands (ev): -48.3383 -48.3383 -20.3796 -20.3796 -20.2028 -20.2028 -20.1993 -20.1993 -11.3580 -11.3580 0.2032 0.2032 0.9435 0.9435 1.2993 1.2993 7.0369 7.0369 10.0594 10.0594 11.1256 11.1256 11.8408 11.8408 k = 0.1406 0.0812 0.2296 ( 3351 PWs) bands (ev): -48.3383 -48.3383 -20.3794 -20.3794 -20.2025 -20.2025 -20.1992 -20.1992 -11.3676 -11.3676 0.2557 0.2557 0.9716 0.9716 1.3126 1.3126 6.9320 6.9320 10.0956 10.0956 11.1875 11.1875 11.7798 11.7798 k = 0.1339 0.0773 0.2187 ( 3343 PWs) bands (ev): -48.3383 -48.3383 -20.3791 -20.3791 -20.2021 -20.2021 -20.1991 -20.1991 -11.3770 -11.3770 0.3093 0.3093 0.9990 0.9990 1.3256 1.3256 6.8278 6.8278 10.1360 10.1360 11.2426 11.2426 11.7215 11.7215 k = 0.1272 0.0735 0.2078 ( 3343 PWs) bands (ev): -48.3383 -48.3383 -20.3789 -20.3789 -20.2018 -20.2018 -20.1990 -20.1990 -11.3862 -11.3862 0.3635 0.3635 1.0259 1.0259 1.3384 1.3384 6.7245 6.7245 10.1803 10.1803 11.2899 11.2899 11.6660 11.6660 k = 0.1205 0.0696 0.1968 ( 3339 PWs) bands (ev): -48.3383 -48.3383 -20.3787 -20.3787 -20.2015 -20.2015 -20.1989 -20.1989 -11.3952 -11.3952 0.4179 0.4179 1.0524 1.0524 1.3508 1.3508 6.6224 6.6224 10.2285 10.2285 11.3284 11.3284 11.6133 11.6133 k = 0.1138 0.0657 0.1859 ( 3331 PWs) bands (ev): -48.3383 -48.3383 -20.3785 -20.3785 -20.2012 -20.2012 -20.1988 -20.1988 -11.4039 -11.4039 0.4721 0.4721 1.0786 1.0786 1.3629 1.3629 6.5217 6.5217 10.2802 10.2802 11.3574 11.3574 11.5635 11.5635 k = 0.1071 0.0619 0.1750 ( 3335 PWs) bands (ev): -48.3383 -48.3383 -20.3784 -20.3784 -20.2009 -20.2009 -20.1988 -20.1988 -11.4124 -11.4124 0.5255 0.5255 1.1048 1.1048 1.3745 1.3745 6.4228 6.4228 10.3353 10.3353 11.3766 11.3766 11.5164 11.5164 k = 0.1004 0.0580 0.1640 ( 3347 PWs) bands (ev): -48.3383 -48.3383 -20.3782 -20.3782 -20.2007 -20.2007 -20.1987 -20.1987 -11.4205 -11.4205 0.5775 0.5775 1.1312 1.1312 1.3858 1.3858 6.3260 6.3260 10.3934 10.3934 11.3862 11.3862 11.4722 11.4722 k = 0.0938 0.0541 0.1531 ( 3343 PWs) bands (ev): -48.3383 -48.3383 -20.3781 -20.3781 -20.2004 -20.2004 -20.1987 -20.1987 -11.4282 -11.4282 0.6276 0.6276 1.1579 1.1579 1.3965 1.3965 6.2316 6.2316 10.4542 10.4542 11.3865 11.3865 11.4308 11.4308 k = 0.0871 0.0503 0.1422 ( 3347 PWs) bands (ev): -48.3384 -48.3384 -20.3779 -20.3779 -20.2001 -20.2001 -20.1987 -20.1987 -11.4356 -11.4356 0.6752 0.6752 1.1853 1.1853 1.4068 1.4068 6.1402 6.1402 10.5172 10.5172 11.3788 11.3788 11.3923 11.3923 k = 0.0804 0.0464 0.1312 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3778 -20.3778 -20.1999 -20.1999 -20.1986 -20.1986 -11.4426 -11.4426 0.7197 0.7197 1.2134 1.2134 1.4164 1.4164 6.0521 6.0521 10.5820 10.5820 11.3566 11.3566 11.3644 11.3644 k = 0.0737 0.0425 0.1203 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3777 -20.3777 -20.1997 -20.1997 -20.1986 -20.1986 -11.4491 -11.4491 0.7606 0.7606 1.2423 1.2423 1.4255 1.4255 5.9678 5.9678 10.6478 10.6478 11.3237 11.3237 11.3448 11.3448 k = 0.0670 0.0387 0.1094 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3775 -20.3775 -20.1995 -20.1995 -20.1985 -20.1985 -11.4551 -11.4551 0.7975 0.7975 1.2719 1.2719 1.4339 1.4339 5.8880 5.8880 10.7141 10.7141 11.2937 11.2937 11.3218 11.3218 k = 0.0603 0.0348 0.0984 ( 3355 PWs) bands (ev): -48.3384 -48.3384 -20.3774 -20.3774 -20.1993 -20.1993 -20.1985 -20.1985 -11.4607 -11.4607 0.8301 0.8301 1.3017 1.3017 1.4417 1.4417 5.8131 5.8131 10.7798 10.7798 11.2665 11.2665 11.2968 11.2968 k = 0.0536 0.0309 0.0875 ( 3353 PWs) bands (ev): -48.3384 -48.3384 -20.3773 -20.3773 -20.1991 -20.1991 -20.1984 -20.1984 -11.4657 -11.4657 0.8586 0.8586 1.3315 1.3315 1.4487 1.4487 5.7438 5.7438 10.8441 10.8441 11.2422 11.2422 11.2712 11.2712 k = 0.0469 0.0271 0.0765 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3772 -20.3772 -20.1989 -20.1989 -20.1984 -20.1984 -11.4701 -11.4701 0.8828 0.8828 1.3604 1.3604 1.4550 1.4550 5.6807 5.6807 10.9057 10.9057 11.2207 11.2207 11.2463 11.2463 k = 0.0402 0.0232 0.0656 ( 3351 PWs) bands (ev): -48.3384 -48.3384 -20.3771 -20.3771 -20.1988 -20.1988 -20.1984 -20.1984 -11.4741 -11.4741 0.9030 0.9030 1.3877 1.3877 1.4604 1.4604 5.6243 5.6243 10.9635 10.9635 11.2021 11.2021 11.2229 11.2229 k = 0.0335 0.0193 0.0547 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1986 -20.1986 -20.1983 -20.1983 -11.4774 -11.4774 0.9196 0.9196 1.4127 1.4127 1.4651 1.4651 5.5754 5.5754 11.0161 11.0161 11.1863 11.1863 11.2020 11.2020 k = 0.0268 0.0155 0.0437 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1985 -20.1985 -20.1983 -20.1983 -11.4801 -11.4801 0.9327 0.9327 1.4343 1.4343 1.4690 1.4690 5.5345 5.5345 11.0619 11.0619 11.1735 11.1735 11.1840 11.1840 k = 0.0201 0.0116 0.0328 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1984 -20.1984 -20.1983 -20.1983 -11.4823 -11.4823 0.9426 0.9426 1.4520 1.4520 1.4720 1.4720 5.5020 5.5020 11.0994 11.0994 11.1634 11.1634 11.1696 11.1696 k = 0.0134 0.0077 0.0219 ( 3343 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1983 -20.1983 -20.1983 -20.1983 -11.4838 -11.4838 0.9495 0.9495 1.4651 1.4651 1.4742 1.4742 5.4785 5.4785 11.1274 11.1274 11.1563 11.1563 11.1591 11.1591 k = 0.0067 0.0039 0.0109 ( 3359 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1984 -20.1984 -20.1983 -20.1983 -11.4848 -11.4848 0.9536 0.9536 1.4732 1.4732 1.4755 1.4755 5.4643 5.4643 11.1447 11.1447 11.1520 11.1520 11.1527 11.1527 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -48.3385 -48.3385 -20.3770 -20.3770 -20.1985 -20.1985 -20.1985 -20.1985 -11.4851 -11.4851 0.9549 0.9549 1.4759 1.4759 1.4759 1.4759 5.4595 5.4595 11.1505 11.1505 11.1505 11.1505 11.1505 11.1505 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -48.3385 -48.3385 -20.3770 -20.3770 -20.1985 -20.1985 -20.1985 -20.1985 -11.4851 -11.4851 0.9549 0.9549 1.4759 1.4759 1.4759 1.4759 5.4595 5.4595 11.1505 11.1505 11.1505 11.1505 11.1505 11.1505 k = 0.0109 0.0063 0.0044 ( 3362 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1984 -20.1984 -20.1983 -20.1983 -11.4848 -11.4848 0.9536 0.9536 1.4732 1.4732 1.4756 1.4756 5.4642 5.4642 11.1450 11.1450 11.1522 11.1522 11.1522 11.1522 k = 0.0217 0.0126 0.0089 ( 3344 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1983 -20.1983 -20.1983 -20.1983 -11.4839 -11.4839 0.9495 0.9495 1.4650 1.4650 1.4745 1.4745 5.4783 5.4783 11.1286 11.1286 11.1571 11.1571 11.1572 11.1572 k = 0.0326 0.0188 0.0133 ( 3344 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1984 -20.1984 -20.1983 -20.1983 -11.4823 -11.4823 0.9427 0.9427 1.4517 1.4517 1.4728 1.4728 5.5015 5.5015 11.1021 11.1021 11.1651 11.1651 11.1654 11.1654 k = 0.0435 0.0251 0.0177 ( 3338 PWs) bands (ev): -48.3384 -48.3384 -20.3769 -20.3769 -20.1984 -20.1984 -20.1983 -20.1983 -11.4802 -11.4802 0.9328 0.9328 1.4338 1.4338 1.4703 1.4703 5.5335 5.5335 11.0666 11.0666 11.1762 11.1762 11.1767 11.1767 k = 0.0543 0.0314 0.0222 ( 3338 PWs) bands (ev): -48.3384 -48.3384 -20.3770 -20.3770 -20.1986 -20.1986 -20.1983 -20.1983 -11.4775 -11.4775 0.9196 0.9196 1.4119 1.4119 1.4672 1.4672 5.5739 5.5739 11.0234 11.0234 11.1902 11.1902 11.1910 11.1910 k = 0.0652 0.0377 0.0266 ( 3350 PWs) bands (ev): -48.3384 -48.3384 -20.3771 -20.3771 -20.1988 -20.1988 -20.1983 -20.1983 -11.4742 -11.4742 0.9029 0.9029 1.3870 1.3870 1.4634 1.4634 5.6220 5.6220 10.9739 10.9739 11.2068 11.2068 11.2079 11.2079 k = 0.0761 0.0439 0.0311 ( 3356 PWs) bands (ev): -48.3384 -48.3384 -20.3772 -20.3772 -20.1990 -20.1990 -20.1984 -20.1984 -11.4703 -11.4703 0.8821 0.8821 1.3598 1.3598 1.4590 1.4590 5.6773 5.6773 10.9197 10.9197 11.2257 11.2257 11.2272 11.2272 k = 0.0870 0.0502 0.0355 ( 3356 PWs) bands (ev): -48.3384 -48.3384 -20.3773 -20.3773 -20.1992 -20.1992 -20.1984 -20.1984 -11.4659 -11.4659 0.8570 0.8570 1.3315 1.3315 1.4540 1.4540 5.7391 5.7391 10.8620 10.8620 11.2465 11.2465 11.2484 11.2484 k = 0.0978 0.0565 0.0399 ( 3350 PWs) bands (ev): -48.3384 -48.3384 -20.3774 -20.3774 -20.1993 -20.1993 -20.1984 -20.1984 -11.4609 -11.4609 0.8272 0.8272 1.3028 1.3028 1.4484 1.4484 5.8068 5.8068 10.8024 10.8024 11.2686 11.2686 11.2711 11.2711 k = 0.1087 0.0628 0.0444 ( 3353 PWs) bands (ev): -48.3384 -48.3384 -20.3775 -20.3775 -20.1995 -20.1995 -20.1984 -20.1984 -11.4555 -11.4555 0.7925 0.7925 1.2748 1.2748 1.4422 1.4422 5.8794 5.8794 10.7418 10.7418 11.2916 11.2916 11.2945 11.2945 k = 0.1196 0.0690 0.0488 ( 3335 PWs) bands (ev): -48.3384 -48.3384 -20.3776 -20.3776 -20.1996 -20.1996 -20.1984 -20.1984 -11.4495 -11.4495 0.7528 0.7528 1.2479 1.2479 1.4355 1.4355 5.9565 5.9565 10.6816 10.6816 11.3146 11.3146 11.3181 11.3181 k = 0.1304 0.0753 0.0532 ( 3341 PWs) bands (ev): -48.3384 -48.3384 -20.3777 -20.3777 -20.1999 -20.1999 -20.1985 -20.1985 -11.4431 -11.4431 0.7083 0.7083 1.2226 1.2226 1.4284 1.4284 6.0371 6.0371 10.6225 10.6225 11.3369 11.3369 11.3410 11.3410 k = 0.1413 0.0816 0.0577 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3779 -20.3779 -20.2002 -20.2002 -20.1985 -20.1985 -11.4362 -11.4362 0.6594 0.6594 1.1991 1.1991 1.4208 1.4208 6.1206 6.1206 10.5655 10.5655 11.3575 11.3575 11.3621 11.3621 k = 0.1522 0.0879 0.0621 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3780 -20.3780 -20.2005 -20.2005 -20.1985 -20.1985 -11.4289 -11.4289 0.6065 0.6065 1.1773 1.1773 1.4128 1.4128 6.2062 6.2062 10.5114 10.5114 11.3753 11.3753 11.3805 11.3805 k = 0.1630 0.0941 0.0666 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3782 -20.3782 -20.2008 -20.2008 -20.1986 -20.1986 -11.4212 -11.4212 0.5503 0.5503 1.1572 1.1572 1.4045 1.4045 6.2932 6.2932 10.4609 10.4609 11.3895 11.3895 11.3952 11.3952 k = 0.1739 0.1004 0.0710 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3784 -20.3784 -20.2011 -20.2011 -20.1986 -20.1986 -11.4132 -11.4132 0.4915 0.4915 1.1387 1.1387 1.3958 1.3958 6.3808 6.3808 10.4147 10.4147 11.3990 11.3990 11.4052 11.4052 k = 0.1848 0.1067 0.0754 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3786 -20.3786 -20.2014 -20.2014 -20.1986 -20.1986 -11.4049 -11.4049 0.4305 0.4305 1.1213 1.1213 1.3869 1.3869 6.4684 6.4684 10.3734 10.3734 11.4031 11.4031 11.4097 11.4097 k = 0.1957 0.1130 0.0799 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3787 -20.3787 -20.2017 -20.2017 -20.1987 -20.1987 -11.3963 -11.3963 0.3681 0.3681 1.1051 1.1051 1.3777 1.3777 6.5552 6.5552 10.3377 10.3377 11.4015 11.4015 11.4085 11.4085 k = 0.2065 0.1192 0.0843 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3789 -20.3789 -20.2021 -20.2021 -20.1987 -20.1987 -11.3874 -11.3874 0.3047 0.3047 1.0899 1.0899 1.3684 1.3684 6.6404 6.6404 10.3079 10.3079 11.3941 11.3941 11.4013 11.4013 k = 0.2174 0.1255 0.0887 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3791 -20.3791 -20.2024 -20.2024 -20.1987 -20.1987 -11.3784 -11.3784 0.2409 0.2409 1.0754 1.0754 1.3589 1.3589 6.7234 6.7234 10.2847 10.2847 11.3810 11.3810 11.3884 11.3884 k = 0.2283 0.1318 0.0932 ( 3341 PWs) bands (ev): -48.3383 -48.3383 -20.3793 -20.3793 -20.2028 -20.2028 -20.1988 -20.1988 -11.3691 -11.3691 0.1770 0.1770 1.0616 1.0616 1.3494 1.3494 6.8036 6.8036 10.2685 10.2685 11.3629 11.3629 11.3705 11.3705 k = 0.2391 0.1381 0.0976 ( 3347 PWs) bands (ev): -48.3383 -48.3383 -20.3795 -20.3795 -20.2032 -20.2032 -20.1988 -20.1988 -11.3598 -11.3598 0.1134 0.1134 1.0485 1.0485 1.3398 1.3398 6.8802 6.8802 10.2597 10.2597 11.3405 11.3405 11.3481 11.3481 k = 0.2500 0.1443 0.1021 ( 3353 PWs) bands (ev): -48.3383 -48.3383 -20.3798 -20.3798 -20.2036 -20.2036 -20.1989 -20.1989 -11.3504 -11.3504 0.0504 0.0504 1.0359 1.0359 1.3302 1.3302 6.9528 6.9528 10.2586 10.2586 11.3144 11.3144 11.3221 11.3221 k = 0.2609 0.1506 0.1065 ( 3353 PWs) bands (ev): -48.3383 -48.3383 -20.3800 -20.3800 -20.2039 -20.2039 -20.1989 -20.1989 -11.3409 -11.3409 -0.0115 -0.0115 1.0238 1.0238 1.3206 1.3206 7.0208 7.0208 10.2653 10.2653 11.2857 11.2857 11.2933 11.2933 k = 0.2717 0.1569 0.1109 ( 3356 PWs) bands (ev): -48.3383 -48.3383 -20.3802 -20.3802 -20.2043 -20.2043 -20.1989 -20.1989 -11.3315 -11.3315 -0.0723 -0.0723 1.0121 1.0121 1.3112 1.3112 7.0837 7.0837 10.2799 10.2799 11.2549 11.2549 11.2625 11.2625 k = 0.2826 0.1632 0.1154 ( 3353 PWs) bands (ev): -48.3382 -48.3382 -20.3804 -20.3804 -20.2046 -20.2046 -20.1990 -20.1990 -11.3221 -11.3221 -0.1315 -0.1315 1.0010 1.0010 1.3019 1.3019 7.1414 7.1414 10.3024 10.3024 11.2228 11.2228 11.2304 11.2304 k = 0.2935 0.1694 0.1198 ( 3353 PWs) bands (ev): -48.3382 -48.3382 -20.3806 -20.3806 -20.2050 -20.2050 -20.1990 -20.1990 -11.3128 -11.3128 -0.1891 -0.1891 0.9903 0.9903 1.2927 1.2927 7.1937 7.1937 10.3326 10.3326 11.1901 11.1901 11.1976 11.1976 k = 0.3043 0.1757 0.1242 ( 3359 PWs) bands (ev): -48.3382 -48.3382 -20.3808 -20.3808 -20.2053 -20.2053 -20.1991 -20.1991 -11.3036 -11.3036 -0.2448 -0.2448 0.9800 0.9800 1.2838 1.2838 7.2404 7.2404 10.3699 10.3699 11.1571 11.1571 11.1646 11.1646 k = 0.3152 0.1820 0.1287 ( 3341 PWs) bands (ev): -48.3382 -48.3382 -20.3809 -20.3809 -20.2055 -20.2055 -20.1991 -20.1991 -11.2946 -11.2946 -0.2983 -0.2983 0.9702 0.9702 1.2752 1.2752 7.2817 7.2817 10.4140 10.4140 11.1244 11.1244 11.1318 11.1318 k = 0.3261 0.1883 0.1331 ( 3350 PWs) bands (ev): -48.3382 -48.3382 -20.3811 -20.3811 -20.2059 -20.2059 -20.1991 -20.1991 -11.2859 -11.2859 -0.3497 -0.3497 0.9608 0.9608 1.2668 1.2668 7.3178 7.3178 10.4640 10.4640 11.0922 11.0922 11.0997 11.0997 k = 0.3370 0.1945 0.1376 ( 3332 PWs) bands (ev): -48.3382 -48.3382 -20.3812 -20.3812 -20.2061 -20.2061 -20.1991 -20.1991 -11.2774 -11.2774 -0.3986 -0.3986 0.9520 0.9520 1.2587 1.2587 7.3490 7.3490 10.5192 10.5192 11.0611 11.0611 11.0684 11.0684 k = 0.3478 0.2008 0.1420 ( 3326 PWs) bands (ev): -48.3381 -48.3381 -20.3813 -20.3813 -20.2063 -20.2063 -20.1991 -20.1991 -11.2693 -11.2693 -0.4450 -0.4450 0.9436 0.9436 1.2510 1.2510 7.3756 7.3756 10.5785 10.5785 11.0311 11.0311 11.0383 11.0383 k = 0.3587 0.2071 0.1464 ( 3320 PWs) bands (ev): -48.3381 -48.3381 -20.3815 -20.3815 -20.2066 -20.2066 -20.1991 -20.1991 -11.2615 -11.2615 -0.4887 -0.4887 0.9357 0.9357 1.2438 1.2438 7.3979 7.3979 10.6409 10.6409 11.0025 11.0025 11.0097 11.0097 k = 0.3696 0.2134 0.1509 ( 3320 PWs) bands (ev): -48.3381 -48.3381 -20.3816 -20.3816 -20.2068 -20.2068 -20.1991 -20.1991 -11.2541 -11.2541 -0.5296 -0.5296 0.9283 0.9283 1.2369 1.2369 7.4166 7.4166 10.7052 10.7052 10.9755 10.9755 10.9826 10.9826 k = 0.3804 0.2196 0.1553 ( 3332 PWs) bands (ev): -48.3381 -48.3381 -20.3818 -20.3818 -20.2071 -20.2071 -20.1992 -20.1992 -11.2472 -11.2472 -0.5676 -0.5676 0.9215 0.9215 1.2304 1.2304 7.4319 7.4319 10.7702 10.7702 10.9503 10.9503 10.9572 10.9572 k = 0.3913 0.2259 0.1597 ( 3335 PWs) bands (ev): -48.3381 -48.3381 -20.3820 -20.3820 -20.2074 -20.2074 -20.1993 -20.1993 -11.2407 -11.2407 -0.6027 -0.6027 0.9151 0.9151 1.2245 1.2245 7.4444 7.4444 10.8345 10.8345 10.9272 10.9272 10.9337 10.9337 k = 0.4022 0.2322 0.1642 ( 3332 PWs) bands (ev): -48.3381 -48.3381 -20.3821 -20.3821 -20.2076 -20.2076 -20.1993 -20.1993 -11.2347 -11.2347 -0.6347 -0.6347 0.9094 0.9094 1.2190 1.2190 7.4544 7.4544 10.8929 10.8929 10.9102 10.9102 10.9122 10.9122 k = 0.4130 0.2385 0.1686 ( 3338 PWs) bands (ev): -48.3381 -48.3381 -20.3822 -20.3822 -20.2078 -20.2078 -20.1993 -20.1993 -11.2293 -11.2293 -0.6635 -0.6635 0.9042 0.9042 1.2141 1.2141 7.4624 7.4624 10.8847 10.8847 10.8928 10.8928 10.9592 10.9592 k = 0.4239 0.2447 0.1731 ( 3332 PWs) bands (ev): -48.3381 -48.3381 -20.3823 -20.3823 -20.2079 -20.2079 -20.1993 -20.1993 -11.2244 -11.2244 -0.6890 -0.6890 0.8996 0.8996 1.2097 1.2097 7.4686 7.4686 10.8678 10.8678 10.8754 10.8754 11.0148 11.0148 k = 0.4348 0.2510 0.1775 ( 3329 PWs) bands (ev): -48.3381 -48.3381 -20.3824 -20.3824 -20.2081 -20.2081 -20.1993 -20.1993 -11.2202 -11.2202 -0.7113 -0.7113 0.8956 0.8956 1.2058 1.2058 7.4733 7.4733 10.8529 10.8529 10.8603 10.8603 11.0657 11.0657 k = 0.4457 0.2573 0.1819 ( 3335 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2082 -20.2082 -20.1994 -20.1994 -11.2165 -11.2165 -0.7303 -0.7303 0.8921 0.8921 1.2025 1.2025 7.4769 7.4769 10.8401 10.8401 10.8474 10.8474 11.1106 11.1106 k = 0.4565 0.2636 0.1864 ( 3323 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2082 -20.2082 -20.1994 -20.1994 -11.2135 -11.2135 -0.7459 -0.7459 0.8893 0.8893 1.1998 1.1998 7.4796 7.4796 10.8295 10.8295 10.8368 10.8368 11.1486 11.1486 k = 0.4674 0.2698 0.1908 ( 3323 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2083 -20.2083 -20.1993 -20.1993 -11.2111 -11.2111 -0.7580 -0.7580 0.8871 0.8871 1.1977 1.1977 7.4815 7.4815 10.8213 10.8213 10.8286 10.8286 11.1789 11.1789 k = 0.4783 0.2761 0.1952 ( 3323 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2094 -11.2094 -0.7667 -0.7667 0.8856 0.8856 1.1962 1.1962 7.4827 7.4827 10.8154 10.8154 10.8226 10.8226 11.2010 11.2010 k = 0.4891 0.2824 0.1997 ( 3317 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2084 -11.2084 -0.7719 -0.7719 0.8846 0.8846 1.1953 1.1953 7.4834 7.4834 10.8118 10.8118 10.8191 10.8191 11.2144 11.2144 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2081 -11.2081 -0.7737 -0.7737 0.8843 0.8843 1.1950 1.1950 7.4837 7.4837 10.8106 10.8106 10.8179 10.8179 11.2189 11.2189 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2081 -11.2081 -0.7737 -0.7737 0.8843 0.8843 1.1950 1.1950 7.4837 7.4837 10.8106 10.8106 10.8179 10.8179 11.2189 11.2189 k = 0.5038 0.2777 0.2103 ( 3320 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2080 -11.2080 -0.7729 -0.7729 0.8831 0.8831 1.1936 1.1936 7.4876 7.4876 10.8024 10.8024 10.8176 10.8176 11.2219 11.2219 k = 0.5076 0.2668 0.2165 ( 3330 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2077 -11.2077 -0.7705 -0.7705 0.8794 0.8794 1.1896 1.1896 7.4992 7.4992 10.7719 10.7719 10.8244 10.8244 11.2294 11.2294 k = 0.5114 0.2559 0.2227 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2071 -11.2071 -0.7666 -0.7666 0.8732 0.8732 1.1830 1.1830 7.5186 7.5186 10.7245 10.7245 10.8367 10.8367 11.2381 11.2381 k = 0.5152 0.2449 0.2289 ( 3323 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2064 -11.2064 -0.7611 -0.7611 0.8644 0.8644 1.1740 1.1740 7.5454 7.5454 10.6648 10.6648 10.8540 10.8540 11.2447 11.2447 k = 0.5189 0.2340 0.2351 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1996 -20.1996 -11.2055 -11.2055 -0.7541 -0.7541 0.8529 0.8529 1.1630 1.1630 7.5794 7.5794 10.5960 10.5960 10.8761 10.8761 11.2471 11.2471 k = 0.5227 0.2231 0.2412 ( 3329 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2044 -11.2044 -0.7456 -0.7456 0.8387 0.8387 1.1502 1.1502 7.6204 7.6204 10.5208 10.5208 10.9030 10.9030 11.2439 11.2439 k = 0.5265 0.2121 0.2474 ( 3327 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2031 -11.2031 -0.7355 -0.7355 0.8215 0.8215 1.1359 1.1359 7.6678 7.6678 10.4413 10.4413 10.9347 10.9347 11.2348 11.2348 k = 0.5303 0.2012 0.2536 ( 3321 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2082 -20.2082 -20.1998 -20.1998 -11.2016 -11.2016 -0.7240 -0.7240 0.8015 0.8015 1.1207 1.1207 7.7213 7.7213 10.3589 10.3589 10.9708 10.9708 11.2196 11.2196 k = 0.5341 0.1903 0.2598 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2082 -20.2082 -20.1999 -20.1999 -11.1999 -11.1999 -0.7111 -0.7111 0.7784 0.7784 1.1047 1.1047 7.7802 7.7802 10.2750 10.2750 11.0112 11.0112 11.1988 11.1988 k = 0.5379 0.1793 0.2660 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2081 -20.2081 -20.2000 -20.2000 -11.1981 -11.1981 -0.6967 -0.6967 0.7524 0.7524 1.0884 1.0884 7.8440 7.8440 10.1909 10.1909 11.0553 11.0553 11.1734 11.1734 k = 0.5417 0.1684 0.2722 ( 3321 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2080 -20.2080 -20.2002 -20.2002 -11.1962 -11.1962 -0.6809 -0.6809 0.7236 0.7236 1.0719 1.0719 7.9118 7.9118 10.1075 10.1075 11.0991 11.0991 11.1478 11.1478 k = 0.5455 0.1575 0.2784 ( 3327 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2080 -20.2080 -20.2003 -20.2003 -11.1941 -11.1941 -0.6639 -0.6639 0.6921 0.6921 1.0555 1.0555 7.9827 7.9827 10.0259 10.0259 11.0978 11.0978 11.1671 11.1671 k = 0.5492 0.1465 0.2845 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2079 -20.2079 -20.2004 -20.2004 -11.1919 -11.1919 -0.6455 -0.6455 0.6582 0.6582 1.0392 1.0392 8.0557 8.0557 9.9471 9.9471 11.0622 11.0622 11.2213 11.2213 k = 0.5530 0.1356 0.2907 ( 3319 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2078 -20.2078 -20.2006 -20.2006 -11.1896 -11.1896 -0.6260 -0.6260 0.6221 0.6221 1.0232 1.0232 8.1295 8.1295 9.8722 9.8722 11.0215 11.0215 11.2816 11.2816 k = 0.5568 0.1247 0.2969 ( 3317 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2077 -20.2077 -20.2007 -20.2007 -11.1872 -11.1872 -0.6053 -0.6053 0.5843 0.5843 1.0076 1.0076 8.2026 8.2026 9.8024 9.8024 10.9787 10.9787 11.3459 11.3459 k = 0.5606 0.1137 0.3031 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2077 -20.2077 -20.2009 -20.2009 -11.1848 -11.1848 -0.5835 -0.5835 0.5450 0.5450 0.9923 0.9923 8.2730 8.2730 9.7390 9.7390 10.9348 10.9348 11.4134 11.4134 k = 0.5644 0.1028 0.3093 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2076 -20.2076 -20.2011 -20.2011 -11.1823 -11.1823 -0.5608 -0.5608 0.5047 0.5047 0.9773 0.9773 8.3387 8.3387 9.6835 9.6835 10.8910 10.8910 11.4840 11.4840 k = 0.5682 0.0919 0.3155 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2075 -20.2075 -20.2013 -20.2013 -11.1798 -11.1798 -0.5373 -0.5373 0.4637 0.4637 0.9627 0.9627 8.3971 8.3971 9.6373 9.6373 10.8485 10.8485 11.5572 11.5572 k = 0.5720 0.0809 0.3217 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2074 -20.2074 -20.2014 -20.2014 -11.1772 -11.1772 -0.5130 -0.5130 0.4225 0.4225 0.9485 0.9485 8.4456 8.4456 9.6019 9.6019 10.8086 10.8086 11.6326 11.6326 k = 0.5758 0.0700 0.3278 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2073 -20.2073 -20.2016 -20.2016 -11.1747 -11.1747 -0.4881 -0.4881 0.3813 0.3813 0.9346 0.9346 8.4819 8.4819 9.5781 9.5781 10.7730 10.7730 11.7099 11.7099 k = 0.5795 0.0590 0.3340 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2072 -20.2072 -20.2017 -20.2017 -11.1722 -11.1722 -0.4628 -0.4628 0.3407 0.3407 0.9211 0.9211 8.5045 8.5045 9.5654 9.5654 10.7435 10.7435 11.7887 11.7887 k = 0.5833 0.0481 0.3402 ( 3328 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2072 -20.2072 -20.2019 -20.2019 -11.1698 -11.1698 -0.4374 -0.4374 0.3011 0.3011 0.9080 0.9080 8.5131 8.5131 9.5620 9.5620 10.7221 10.7221 11.8683 11.8683 k = 0.5871 0.0372 0.3464 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2071 -20.2071 -20.2021 -20.2021 -11.1674 -11.1674 -0.4122 -0.4122 0.2629 0.2629 0.8953 0.8953 8.5090 8.5090 9.5642 9.5642 10.7109 10.7109 11.9485 11.9485 k = 0.5909 0.0262 0.3526 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2070 -20.2070 -20.2022 -20.2022 -11.1651 -11.1651 -0.3875 -0.3875 0.2267 0.2267 0.8831 0.8831 8.4940 8.4940 9.5679 9.5679 10.7117 10.7117 12.0285 12.0285 k = 0.5947 0.0153 0.3588 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2069 -20.2069 -20.2024 -20.2024 -11.1630 -11.1630 -0.3638 -0.3638 0.1931 0.1931 0.8714 0.8714 8.4708 8.4708 9.5689 9.5689 10.7257 10.7257 12.1078 12.1078 k = 0.5985 0.0044 0.3649 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2068 -20.2068 -20.2025 -20.2025 -11.1609 -11.1609 -0.3418 -0.3418 0.1629 0.1629 0.8602 0.8602 8.4415 8.4415 9.5640 9.5640 10.7529 10.7529 12.1859 12.1859 k = 0.6023-0.0066 0.3711 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2026 -20.2026 -11.1591 -11.1591 -0.3223 -0.3223 0.1369 0.1369 0.8496 0.8496 8.4083 8.4083 9.5516 9.5516 10.7921 10.7921 12.2621 12.2621 k = 0.6061-0.0175 0.3773 ( 3312 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2027 -20.2027 -11.1574 -11.1574 -0.3062 -0.3062 0.1163 0.1163 0.8395 0.8395 8.3727 8.3727 9.5315 9.5315 10.8408 10.8408 12.3358 12.3358 k = 0.6098-0.0284 0.3835 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2028 -20.2028 -11.1559 -11.1559 -0.2946 -0.2946 0.1021 0.1021 0.8301 0.8301 8.3361 8.3361 9.5042 9.5042 10.8956 10.8956 12.4065 12.4065 k = 0.6136-0.0394 0.3897 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2029 -20.2029 -11.1547 -11.1547 -0.2881 -0.2881 0.0950 0.0950 0.8214 0.8214 8.2993 8.2993 9.4711 9.4711 10.9529 10.9529 12.4735 12.4735 k = 0.6174-0.0503 0.3959 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1537 -11.1537 -0.2871 -0.2871 0.0955 0.0955 0.8135 0.8135 8.2632 8.2632 9.4335 9.4335 11.0091 11.0091 12.5366 12.5366 k = 0.6212-0.0612 0.4021 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1529 -11.1529 -0.2912 -0.2912 0.1031 0.1031 0.8062 0.8062 8.2281 8.2281 9.3925 9.3925 11.0608 11.0608 12.5953 12.5953 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.6184-0.0684 0.4190 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1524 -11.1524 -0.2988 -0.2988 0.1171 0.1171 0.7981 0.7981 8.1988 8.1988 9.3507 9.3507 11.1014 11.1014 12.6169 12.6169 k = 0.6118-0.0646 0.4297 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1523 -11.1523 -0.2972 -0.2972 0.1180 0.1180 0.7930 0.7930 8.2111 8.2111 9.3544 9.3544 11.0900 11.0900 12.5367 12.5367 k = 0.6053-0.0608 0.4405 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1521 -11.1521 -0.2945 -0.2945 0.1195 0.1195 0.7846 0.7846 8.2313 8.2313 9.3607 9.3607 11.0710 11.0710 12.4336 12.4336 k = 0.5987-0.0570 0.4512 ( 3317 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1518 -11.1518 -0.2908 -0.2908 0.1215 0.1215 0.7731 0.7731 8.2591 8.2591 9.3697 9.3697 11.0448 11.0448 12.3211 12.3211 k = 0.5921-0.0532 0.4620 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2032 -20.2032 -11.1514 -11.1514 -0.2860 -0.2860 0.1240 0.1240 0.7587 0.7587 8.2939 8.2939 9.3817 9.3817 11.0118 11.0118 12.2054 12.2054 k = 0.5855-0.0494 0.4727 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2064 -20.2064 -20.2033 -20.2033 -11.1510 -11.1510 -0.2803 -0.2803 0.1268 0.1268 0.7418 0.7418 8.3349 8.3349 9.3970 9.3970 10.9725 10.9725 12.0896 12.0896 k = 0.5789-0.0456 0.4835 ( 3327 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2034 -20.2034 -11.1505 -11.1505 -0.2737 -0.2737 0.1299 0.1299 0.7227 0.7227 8.3811 8.3811 9.4161 9.4161 10.9272 10.9272 11.9754 11.9754 k = 0.5724-0.0418 0.4942 ( 3323 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2063 -20.2063 -20.2034 -20.2034 -11.1500 -11.1500 -0.2663 -0.2663 0.1332 0.1332 0.7018 0.7018 8.4315 8.4315 9.4396 9.4396 10.8765 10.8765 11.8639 11.8639 k = 0.5658-0.0380 0.5049 ( 3321 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2035 -20.2035 -11.1494 -11.1494 -0.2580 -0.2580 0.1365 0.1365 0.6798 0.6798 8.4845 8.4845 9.4682 9.4682 10.8211 10.8211 11.7560 11.7560 k = 0.5592-0.0342 0.5157 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2036 -20.2036 -11.1489 -11.1489 -0.2492 -0.2492 0.1395 0.1395 0.6571 0.6571 8.5385 8.5385 9.5027 9.5027 10.7614 10.7614 11.6524 11.6524 k = 0.5526-0.0304 0.5264 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2037 -20.2037 -11.1483 -11.1483 -0.2398 -0.2398 0.1421 0.1421 0.6344 0.6344 8.5918 8.5918 9.5441 9.5441 10.6981 10.6981 11.5539 11.5539 k = 0.5461-0.0266 0.5372 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2060 -20.2060 -20.2038 -20.2038 -11.1477 -11.1477 -0.2301 -0.2301 0.1441 0.1441 0.6124 0.6124 8.6424 8.6424 9.5931 9.5931 10.6317 10.6317 11.4613 11.4613 k = 0.5395-0.0228 0.5479 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1471 -11.1471 -0.2204 -0.2204 0.1452 0.1452 0.5917 0.5917 8.6886 8.6886 9.6503 9.6503 10.5628 10.5628 11.3754 11.3754 k = 0.5329-0.0190 0.5587 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1466 -11.1466 -0.2108 -0.2108 0.1454 0.1454 0.5731 0.5731 8.7290 8.7290 9.7156 9.7156 10.4919 10.4919 11.2973 11.2973 k = 0.5263-0.0152 0.5694 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2040 -20.2040 -11.1461 -11.1461 -0.2018 -0.2018 0.1445 0.1445 0.5573 0.5573 8.7624 8.7624 9.7884 9.7884 10.4196 10.4196 11.2282 11.2282 k = 0.5197-0.0114 0.5801 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2041 -20.2041 -11.1457 -11.1457 -0.1938 -0.1938 0.1427 0.1427 0.5446 0.5446 8.7883 8.7883 9.8667 9.8667 10.3467 10.3467 11.1699 11.1699 k = 0.5132-0.0076 0.5909 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3833 -20.3833 -20.2057 -20.2057 -20.2042 -20.2042 -11.1454 -11.1454 -0.1873 -0.1873 0.1406 0.1406 0.5356 0.5356 8.8064 8.8064 9.9474 9.9474 10.2742 10.2742 11.1245 11.1245 k = 0.5066-0.0038 0.6016 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1452 -11.1452 -0.1830 -0.1830 0.1386 0.1386 0.5302 0.5302 8.8171 8.8171 10.0240 10.0240 10.2055 10.2055 11.0947 11.0947 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1451 -11.1451 -0.1815 -0.1815 0.1378 0.1378 0.5285 0.5285 8.8205 8.8205 10.0686 10.0686 10.1646 10.1646 11.0839 11.0839 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1451 -11.1451 -0.1815 -0.1815 0.1378 0.1378 0.5285 0.5285 8.8205 8.8205 10.0686 10.0686 10.1646 10.1646 11.0839 11.0839 k = 0.5000 0.0076 0.6016 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2042 -20.2042 -11.1452 -11.1452 -0.1821 -0.1821 0.1369 0.1369 0.5311 0.5311 8.8222 8.8222 10.0639 10.0639 10.1604 10.1604 11.0945 11.0945 k = 0.5000 0.0152 0.5909 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2057 -20.2057 -20.2041 -20.2041 -11.1456 -11.1456 -0.1839 -0.1839 0.1345 0.1345 0.5386 0.5386 8.8274 8.8274 10.0459 10.0459 10.1532 10.1532 11.1249 11.1249 k = 0.5000 0.0228 0.5801 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2058 -20.2058 -20.2041 -20.2041 -11.1461 -11.1461 -0.1872 -0.1872 0.1315 0.1315 0.5506 0.5506 8.8359 8.8359 10.0082 10.0082 10.1527 10.1527 11.1714 11.1714 k = 0.5000 0.0304 0.5694 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3833 -20.3833 -20.2059 -20.2059 -20.2040 -20.2040 -11.1469 -11.1469 -0.1926 -0.1926 0.1289 0.1289 0.5664 0.5664 8.8479 8.8479 9.9524 9.9524 10.1613 10.1613 11.2295 11.2295 k = 0.5000 0.0380 0.5587 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2059 -20.2059 -20.2039 -20.2039 -11.1478 -11.1478 -0.2003 -0.2003 0.1280 0.1280 0.5851 0.5851 8.8634 8.8634 9.8840 9.8840 10.1771 10.1771 11.2953 11.2953 k = 0.5000 0.0456 0.5479 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2038 -20.2038 -11.1490 -11.1490 -0.2108 -0.2108 0.1297 0.1297 0.6061 0.6061 8.8824 8.8824 9.8072 9.8072 10.1983 10.1983 11.3654 11.3654 k = 0.5000 0.0532 0.5372 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2061 -20.2061 -20.2036 -20.2036 -11.1504 -11.1504 -0.2243 -0.2243 0.1349 0.1349 0.6287 0.6287 8.9049 8.9049 9.7246 9.7246 10.2242 10.2242 11.4368 11.4368 k = 0.5000 0.0608 0.5264 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2062 -20.2062 -20.2034 -20.2034 -11.1519 -11.1519 -0.2407 -0.2407 0.1439 0.1439 0.6525 0.6525 8.9311 8.9311 9.6380 9.6380 10.2541 10.2541 11.5069 11.5069 k = 0.5000 0.0684 0.5157 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2064 -20.2064 -20.2033 -20.2033 -11.1536 -11.1536 -0.2598 -0.2598 0.1569 0.1569 0.6770 0.6770 8.9607 8.9607 9.5487 9.5487 10.2878 10.2878 11.5733 11.5733 k = 0.5000 0.0760 0.5049 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1555 -11.1555 -0.2812 -0.2812 0.1737 0.1737 0.7019 0.7019 8.9940 8.9940 9.4574 9.4574 10.3248 10.3248 11.6336 11.6336 k = 0.5000 0.0836 0.4942 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2029 -20.2029 -11.1575 -11.1575 -0.3044 -0.3044 0.1940 0.1940 0.7268 0.7268 9.0306 9.0306 9.3649 9.3649 10.3650 10.3650 11.6850 11.6850 k = 0.5000 0.0912 0.4835 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2027 -20.2027 -11.1596 -11.1596 -0.3290 -0.3290 0.2176 0.2176 0.7517 0.7517 9.0700 9.0700 9.2723 9.2723 10.4079 10.4079 11.7252 11.7252 k = 0.5000 0.0988 0.4727 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2068 -20.2068 -20.2025 -20.2025 -11.1619 -11.1619 -0.3545 -0.3545 0.2441 0.2441 0.7764 0.7764 9.1066 9.1066 9.1855 9.1855 10.4533 10.4533 11.7518 11.7518 k = 0.5000 0.1064 0.4620 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2069 -20.2069 -20.2024 -20.2024 -11.1642 -11.1642 -0.3806 -0.3806 0.2730 0.2730 0.8007 0.8007 9.0691 9.0691 9.1759 9.1759 10.5009 10.5009 11.7631 11.7631 k = 0.5000 0.1140 0.4512 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2070 -20.2070 -20.2022 -20.2022 -11.1667 -11.1667 -0.4071 -0.4071 0.3042 0.3042 0.8245 0.8245 8.9783 8.9783 9.2232 9.2232 10.5504 10.5504 11.7584 11.7584 k = 0.5000 0.1215 0.4405 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2071 -20.2071 -20.2020 -20.2020 -11.1692 -11.1692 -0.4335 -0.4335 0.3372 0.3372 0.8477 0.8477 8.8839 8.8839 9.2779 9.2779 10.6012 10.6012 11.7384 11.7384 k = 0.5000 0.1291 0.4297 ( 3328 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2072 -20.2072 -20.2019 -20.2019 -11.1717 -11.1717 -0.4598 -0.4598 0.3717 0.3717 0.8704 0.8704 8.7891 8.7891 9.3369 9.3369 10.6532 10.6532 11.7045 11.7045 k = 0.5000 0.1367 0.4190 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2073 -20.2073 -20.2016 -20.2016 -11.1743 -11.1743 -0.4856 -0.4856 0.4074 0.4074 0.8926 0.8926 8.6945 8.6945 9.3997 9.3997 10.7059 10.7059 11.6593 11.6593 k = 0.5000 0.1443 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2074 -20.2074 -20.2015 -20.2015 -11.1769 -11.1769 -0.5109 -0.5109 0.4440 0.4440 0.9141 0.9141 8.6005 8.6005 9.4661 9.4661 10.7588 10.7588 11.6055 11.6055 k = 0.5000 0.1519 0.3975 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2075 -20.2075 -20.2013 -20.2013 -11.1795 -11.1795 -0.5356 -0.5356 0.4811 0.4811 0.9350 0.9350 8.5076 8.5076 9.5358 9.5358 10.8115 10.8115 11.5457 11.5457 k = 0.5000 0.1595 0.3868 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2076 -20.2076 -20.2011 -20.2011 -11.1821 -11.1821 -0.5594 -0.5594 0.5184 0.5184 0.9554 0.9554 8.4161 8.4161 9.6087 9.6087 10.8636 10.8636 11.4824 11.4824 k = 0.5000 0.1671 0.3760 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2076 -20.2076 -20.2009 -20.2009 -11.1846 -11.1846 -0.5824 -0.5824 0.5555 0.5555 0.9753 0.9753 8.3263 8.3263 9.6845 9.6845 10.9145 10.9145 11.4176 11.4176 k = 0.5000 0.1747 0.3653 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2077 -20.2077 -20.2008 -20.2008 -11.1871 -11.1871 -0.6043 -0.6043 0.5920 0.5920 0.9947 0.9947 8.2387 8.2387 9.7630 9.7630 10.9636 10.9636 11.3529 11.3529 k = 0.5000 0.1823 0.3545 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2078 -20.2078 -20.2006 -20.2006 -11.1895 -11.1895 -0.6251 -0.6251 0.6276 0.6276 1.0137 1.0137 8.1537 8.1537 9.8440 9.8440 11.0104 11.0104 11.2897 11.2897 k = 0.5000 0.1899 0.3438 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2079 -20.2079 -20.2004 -20.2004 -11.1918 -11.1918 -0.6448 -0.6448 0.6618 0.6618 1.0323 1.0323 8.0717 8.0717 9.9269 9.9269 11.0540 11.0540 11.2293 11.2293 k = 0.5000 0.1975 0.3330 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2080 -20.2080 -20.2003 -20.2003 -11.1940 -11.1940 -0.6632 -0.6632 0.6944 0.6944 1.0507 1.0507 7.9932 7.9932 10.0116 10.0116 11.0919 11.0919 11.1741 11.1741 k = 0.5000 0.2051 0.3223 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3826 -20.3826 -20.2080 -20.2080 -20.2001 -20.2001 -11.1961 -11.1961 -0.6804 -0.6804 0.7249 0.7249 1.0686 1.0686 7.9186 7.9186 10.0973 10.0973 11.1010 11.1010 11.1475 11.1475 k = 0.5000 0.2127 0.3116 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3826 -20.3826 -20.2081 -20.2081 -20.2000 -20.2000 -11.1981 -11.1981 -0.6963 -0.6963 0.7530 0.7530 1.0863 1.0863 7.8484 7.8484 10.1837 10.1837 11.0590 11.0590 11.1714 11.1714 k = 0.5000 0.2203 0.3008 ( 3320 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2081 -20.2081 -20.1999 -20.1999 -11.1999 -11.1999 -0.7107 -0.7107 0.7786 0.7786 1.1034 1.1034 7.7831 7.7831 10.2699 10.2699 11.0142 11.0142 11.1974 11.1974 k = 0.5000 0.2279 0.2901 ( 3322 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2082 -20.2082 -20.1998 -20.1998 -11.2016 -11.2016 -0.7238 -0.7238 0.8014 0.8014 1.1198 1.1198 7.7232 7.7232 10.3553 10.3553 10.9730 10.9730 11.2187 11.2187 k = 0.5000 0.2355 0.2793 ( 3324 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2030 -11.2030 -0.7353 -0.7353 0.8214 0.8214 1.1354 1.1354 7.6691 7.6691 10.4387 10.4387 10.9362 10.9362 11.2342 11.2342 k = 0.5000 0.2431 0.2686 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2044 -11.2044 -0.7454 -0.7454 0.8385 0.8385 1.1498 1.1498 7.6212 7.6212 10.5190 10.5190 10.9040 10.9040 11.2437 11.2437 k = 0.5000 0.2507 0.2578 ( 3322 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1995 -20.1995 -11.2055 -11.2055 -0.7540 -0.7540 0.8528 0.8528 1.1628 1.1628 7.5800 7.5800 10.5947 10.5947 10.8767 10.8767 11.2470 11.2470 k = 0.5000 0.2583 0.2471 ( 3324 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2064 -11.2064 -0.7611 -0.7611 0.8643 0.8643 1.1739 1.1739 7.5457 7.5457 10.6639 10.6639 10.8543 10.8543 11.2447 11.2447 k = 0.5000 0.2659 0.2364 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2071 -11.2071 -0.7666 -0.7666 0.8731 0.8731 1.1829 1.1829 7.5188 7.5188 10.7241 10.7241 10.8369 10.8369 11.2381 11.2381 k = 0.5000 0.2735 0.2256 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2077 -11.2077 -0.7705 -0.7705 0.8794 0.8794 1.1896 1.1896 7.4993 7.4993 10.7717 10.7717 10.8245 10.8245 11.2295 11.2295 k = 0.5000 0.2811 0.2149 ( 3322 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2080 -11.2080 -0.7729 -0.7729 0.8831 0.8831 1.1936 1.1936 7.4876 7.4876 10.8024 10.8024 10.8176 10.8176 11.2219 11.2219 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2081 -11.2081 -0.7737 -0.7737 0.8843 0.8843 1.1950 1.1950 7.4837 7.4837 10.8106 10.8106 10.8179 10.8179 11.2189 11.2189 k = 0.5000 0.2887 0.2041 ( 3316 PWs) bands (ev): -48.3381 -48.3381 -20.3825 -20.3825 -20.2084 -20.2084 -20.1993 -20.1993 -11.2081 -11.2081 -0.7737 -0.7737 0.8843 0.8843 1.1950 1.1950 7.4837 7.4837 10.8106 10.8106 10.8179 10.8179 11.2189 11.2189 k = 0.4962 0.2865 0.2165 ( 3320 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2080 -11.2080 -0.7729 -0.7729 0.8831 0.8831 1.1936 1.1936 7.4876 7.4876 10.8024 10.8024 10.8176 10.8176 11.2219 11.2219 k = 0.4924 0.2843 0.2289 ( 3330 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1994 -20.1994 -11.2077 -11.2077 -0.7705 -0.7705 0.8794 0.8794 1.1896 1.1896 7.4992 7.4992 10.7719 10.7719 10.8244 10.8244 11.2294 11.2294 k = 0.4886 0.2821 0.2412 ( 3328 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2071 -11.2071 -0.7666 -0.7666 0.8732 0.8732 1.1830 1.1830 7.5186 7.5186 10.7245 10.7245 10.8367 10.8367 11.2381 11.2381 k = 0.4848 0.2799 0.2536 ( 3323 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2084 -20.2084 -20.1995 -20.1995 -11.2064 -11.2064 -0.7611 -0.7611 0.8644 0.8644 1.1740 1.1740 7.5454 7.5454 10.6648 10.6648 10.8540 10.8540 11.2447 11.2447 k = 0.4811 0.2777 0.2660 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1996 -20.1996 -11.2055 -11.2055 -0.7541 -0.7541 0.8529 0.8529 1.1630 1.1630 7.5794 7.5794 10.5960 10.5960 10.8761 10.8761 11.2471 11.2471 k = 0.4773 0.2756 0.2784 ( 3329 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2044 -11.2044 -0.7456 -0.7456 0.8387 0.8387 1.1502 1.1502 7.6204 7.6204 10.5208 10.5208 10.9030 10.9030 11.2439 11.2439 k = 0.4735 0.2734 0.2907 ( 3327 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2083 -20.2083 -20.1997 -20.1997 -11.2031 -11.2031 -0.7355 -0.7355 0.8215 0.8215 1.1359 1.1359 7.6678 7.6678 10.4413 10.4413 10.9347 10.9347 11.2348 11.2348 k = 0.4697 0.2712 0.3031 ( 3321 PWs) bands (ev): -48.3381 -48.3381 -20.3826 -20.3826 -20.2082 -20.2082 -20.1998 -20.1998 -11.2016 -11.2016 -0.7240 -0.7240 0.8015 0.8015 1.1207 1.1207 7.7213 7.7213 10.3589 10.3589 10.9708 10.9708 11.2196 11.2196 k = 0.4659 0.2690 0.3155 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2082 -20.2082 -20.1999 -20.1999 -11.1999 -11.1999 -0.7111 -0.7111 0.7784 0.7784 1.1047 1.1047 7.7802 7.7802 10.2750 10.2750 11.0112 11.0112 11.1988 11.1988 k = 0.4621 0.2668 0.3278 ( 3325 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2081 -20.2081 -20.2000 -20.2000 -11.1981 -11.1981 -0.6967 -0.6967 0.7524 0.7524 1.0884 1.0884 7.8440 7.8440 10.1909 10.1909 11.0553 11.0553 11.1734 11.1734 k = 0.4583 0.2646 0.3402 ( 3321 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2080 -20.2080 -20.2002 -20.2002 -11.1962 -11.1962 -0.6809 -0.6809 0.7236 0.7236 1.0719 1.0719 7.9118 7.9118 10.1075 10.1075 11.0991 11.0991 11.1478 11.1478 k = 0.4545 0.2624 0.3526 ( 3327 PWs) bands (ev): -48.3381 -48.3381 -20.3827 -20.3827 -20.2080 -20.2080 -20.2003 -20.2003 -11.1941 -11.1941 -0.6639 -0.6639 0.6921 0.6921 1.0555 1.0555 7.9827 7.9827 10.0259 10.0259 11.0978 11.0978 11.1671 11.1671 k = 0.4508 0.2602 0.3649 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2079 -20.2079 -20.2004 -20.2004 -11.1919 -11.1919 -0.6455 -0.6455 0.6582 0.6582 1.0392 1.0392 8.0557 8.0557 9.9471 9.9471 11.0622 11.0622 11.2213 11.2213 k = 0.4470 0.2581 0.3773 ( 3319 PWs) bands (ev): -48.3380 -48.3380 -20.3827 -20.3827 -20.2078 -20.2078 -20.2006 -20.2006 -11.1896 -11.1896 -0.6260 -0.6260 0.6221 0.6221 1.0232 1.0232 8.1295 8.1295 9.8722 9.8722 11.0215 11.0215 11.2816 11.2816 k = 0.4432 0.2559 0.3897 ( 3317 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2077 -20.2077 -20.2007 -20.2007 -11.1872 -11.1872 -0.6053 -0.6053 0.5843 0.5843 1.0076 1.0076 8.2026 8.2026 9.8024 9.8024 10.9787 10.9787 11.3459 11.3459 k = 0.4394 0.2537 0.4021 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3828 -20.3828 -20.2077 -20.2077 -20.2009 -20.2009 -11.1848 -11.1848 -0.5835 -0.5835 0.5450 0.5450 0.9923 0.9923 8.2730 8.2730 9.7390 9.7390 10.9348 10.9348 11.4134 11.4134 k = 0.4356 0.2515 0.4144 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2076 -20.2076 -20.2011 -20.2011 -11.1823 -11.1823 -0.5608 -0.5608 0.5047 0.5047 0.9773 0.9773 8.3387 8.3387 9.6835 9.6835 10.8910 10.8910 11.4840 11.4840 k = 0.4318 0.2493 0.4268 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2075 -20.2075 -20.2013 -20.2013 -11.1798 -11.1798 -0.5373 -0.5373 0.4637 0.4637 0.9627 0.9627 8.3971 8.3971 9.6373 9.6373 10.8485 10.8485 11.5572 11.5572 k = 0.4280 0.2471 0.4392 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2074 -20.2074 -20.2014 -20.2014 -11.1772 -11.1772 -0.5130 -0.5130 0.4225 0.4225 0.9485 0.9485 8.4456 8.4456 9.6019 9.6019 10.8086 10.8086 11.6326 11.6326 k = 0.4242 0.2449 0.4515 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2073 -20.2073 -20.2016 -20.2016 -11.1747 -11.1747 -0.4881 -0.4881 0.3813 0.3813 0.9346 0.9346 8.4819 8.4819 9.5781 9.5781 10.7730 10.7730 11.7099 11.7099 k = 0.4205 0.2427 0.4639 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2072 -20.2072 -20.2017 -20.2017 -11.1722 -11.1722 -0.4628 -0.4628 0.3407 0.3407 0.9211 0.9211 8.5045 8.5045 9.5654 9.5654 10.7435 10.7435 11.7887 11.7887 k = 0.4167 0.2406 0.4763 ( 3328 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2072 -20.2072 -20.2019 -20.2019 -11.1698 -11.1698 -0.4374 -0.4374 0.3011 0.3011 0.9080 0.9080 8.5131 8.5131 9.5620 9.5620 10.7221 10.7221 11.8683 11.8683 k = 0.4129 0.2384 0.4887 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2071 -20.2071 -20.2021 -20.2021 -11.1674 -11.1674 -0.4122 -0.4122 0.2629 0.2629 0.8953 0.8953 8.5090 8.5090 9.5642 9.5642 10.7109 10.7109 11.9485 11.9485 k = 0.4091 0.2362 0.5010 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2070 -20.2070 -20.2022 -20.2022 -11.1651 -11.1651 -0.3875 -0.3875 0.2267 0.2267 0.8831 0.8831 8.4940 8.4940 9.5679 9.5679 10.7117 10.7117 12.0285 12.0285 k = 0.4053 0.2340 0.5134 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2069 -20.2069 -20.2024 -20.2024 -11.1630 -11.1630 -0.3638 -0.3638 0.1931 0.1931 0.8714 0.8714 8.4708 8.4708 9.5689 9.5689 10.7257 10.7257 12.1078 12.1078 k = 0.4015 0.2318 0.5258 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2068 -20.2068 -20.2025 -20.2025 -11.1609 -11.1609 -0.3418 -0.3418 0.1629 0.1629 0.8602 0.8602 8.4415 8.4415 9.5640 9.5640 10.7529 10.7529 12.1859 12.1859 k = 0.3977 0.2296 0.5381 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2026 -20.2026 -11.1591 -11.1591 -0.3223 -0.3223 0.1369 0.1369 0.8496 0.8496 8.4083 8.4083 9.5516 9.5516 10.7921 10.7921 12.2621 12.2621 k = 0.3939 0.2274 0.5505 ( 3312 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2067 -20.2067 -20.2027 -20.2027 -11.1574 -11.1574 -0.3062 -0.3062 0.1163 0.1163 0.8395 0.8395 8.3727 8.3727 9.5315 9.5315 10.8408 10.8408 12.3358 12.3358 k = 0.3902 0.2253 0.5629 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2028 -20.2028 -11.1559 -11.1559 -0.2946 -0.2946 0.1021 0.1021 0.8301 0.8301 8.3361 8.3361 9.5042 9.5042 10.8956 10.8956 12.4065 12.4065 k = 0.3864 0.2231 0.5753 ( 3318 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2066 -20.2066 -20.2029 -20.2029 -11.1547 -11.1547 -0.2881 -0.2881 0.0950 0.0950 0.8214 0.8214 8.2993 8.2993 9.4711 9.4711 10.9529 10.9529 12.4735 12.4735 k = 0.3826 0.2209 0.5876 ( 3315 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1537 -11.1537 -0.2871 -0.2871 0.0955 0.0955 0.8135 0.8135 8.2632 8.2632 9.4335 9.4335 11.0091 11.0091 12.5366 12.5366 k = 0.3788 0.2187 0.6000 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1529 -11.1529 -0.2912 -0.2912 0.1031 0.1031 0.8062 0.8062 8.2281 8.2281 9.3925 9.3925 11.0608 11.0608 12.5953 12.5953 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -48.3380 -48.3380 -20.3832 -20.3832 -20.2065 -20.2065 -20.2031 -20.2031 -11.1524 -11.1524 -0.2993 -0.2993 0.1168 0.1168 0.7998 0.7998 8.1946 8.1946 9.3495 9.3495 11.1053 11.1053 12.6493 12.6493 k = 0.6184-0.0836 0.4082 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2030 -20.2030 -11.1520 -11.1520 -0.3168 -0.3168 0.1467 0.1467 0.7899 0.7899 8.1383 8.1383 9.2709 9.2709 11.1749 11.1749 12.7408 12.7408 k = 0.6118-0.0950 0.4082 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1517 -11.1517 -0.3350 -0.3350 0.1788 0.1788 0.7807 0.7807 8.0827 8.0827 9.1883 9.1883 11.2442 11.2442 12.8356 12.8356 k = 0.6053-0.1064 0.4082 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1516 -11.1516 -0.3533 -0.3533 0.2122 0.2122 0.7725 0.7725 8.0279 8.0279 9.1037 9.1037 11.3129 11.3129 12.9337 12.9337 k = 0.5987-0.1177 0.4082 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1516 -11.1516 -0.3713 -0.3713 0.2463 0.2463 0.7653 0.7653 7.9739 7.9739 9.0187 9.0187 11.3807 11.3807 13.0349 13.0349 k = 0.5921-0.1291 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2064 -20.2064 -20.2031 -20.2031 -11.1517 -11.1517 -0.3889 -0.3889 0.2803 0.2803 0.7592 0.7592 7.9208 7.9208 8.9350 8.9350 11.4470 11.4470 13.1391 13.1391 k = 0.5855-0.1405 0.4082 ( 3330 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2031 -20.2031 -11.1520 -11.1520 -0.4057 -0.4057 0.3136 0.3136 0.7544 0.7544 7.8687 7.8687 8.8538 8.8538 11.5116 11.5116 13.2463 13.2463 k = 0.5789-0.1519 0.4082 ( 3326 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1523 -11.1523 -0.4217 -0.4217 0.3456 0.3456 0.7511 0.7511 7.8177 7.8177 8.7764 8.7764 11.5740 11.5740 13.3562 13.3562 k = 0.5724-0.1633 0.4082 ( 3324 PWs) bands (ev): -48.3380 -48.3380 -20.3831 -20.3831 -20.2065 -20.2065 -20.2030 -20.2030 -11.1527 -11.1527 -0.4366 -0.4366 0.3757 0.3757 0.7493 0.7493 7.7681 7.7681 8.7037 8.7037 11.6337 11.6337 13.4687 13.4687 k = 0.5658-0.1747 0.4082 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2065 -20.2065 -20.2029 -20.2029 -11.1531 -11.1531 -0.4505 -0.4505 0.4035 0.4035 0.7491 0.7491 7.7202 7.7202 8.6365 8.6365 11.6904 11.6904 13.5836 13.5836 k = 0.5592-0.1861 0.4082 ( 3316 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2065 -20.2065 -20.2028 -20.2028 -11.1535 -11.1535 -0.4633 -0.4633 0.4284 0.4284 0.7506 0.7506 7.6743 7.6743 8.5753 8.5753 11.7435 11.7435 13.7004 13.7004 k = 0.5526-0.1975 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2065 -20.2065 -20.2028 -20.2028 -11.1539 -11.1539 -0.4748 -0.4748 0.4502 0.4502 0.7538 0.7538 7.6311 7.6311 8.5205 8.5205 11.7927 11.7927 13.8188 13.8188 k = 0.5461-0.2089 0.4082 ( 3312 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2065 -20.2065 -20.2027 -20.2027 -11.1544 -11.1544 -0.4851 -0.4851 0.4686 0.4686 0.7584 0.7584 7.5909 7.5909 8.4723 8.4723 11.8374 11.8374 13.9380 13.9380 k = 0.5395-0.2203 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2027 -20.2027 -11.1547 -11.1547 -0.4940 -0.4940 0.4836 0.4836 0.7641 0.7641 7.5545 7.5545 8.4307 8.4307 11.8771 11.8771 14.0570 14.0570 k = 0.5329-0.2317 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2027 -20.2027 -11.1551 -11.1551 -0.5017 -0.5017 0.4956 0.4956 0.7703 0.7703 7.5224 7.5224 8.3958 8.3958 11.9116 11.9116 14.1740 14.1740 k = 0.5263-0.2431 0.4082 ( 3320 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2026 -20.2026 -11.1554 -11.1554 -0.5079 -0.5079 0.5047 0.5047 0.7765 0.7765 7.4953 7.4953 8.3675 8.3675 11.9404 11.9404 14.2860 14.2860 k = 0.5197-0.2545 0.4082 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2026 -20.2026 -11.1556 -11.1556 -0.5128 -0.5128 0.5113 0.5113 0.7821 0.7821 7.4736 7.4736 8.3456 8.3456 11.9632 11.9632 14.3872 14.3872 k = 0.5132-0.2659 0.4082 ( 3314 PWs) bands (ev): -48.3380 -48.3380 -20.3830 -20.3830 -20.2066 -20.2066 -20.2026 -20.2026 -11.1558 -11.1558 -0.5164 -0.5164 0.5158 0.5158 0.7865 0.7865 7.4577 7.4577 8.3300 8.3300 11.9796 11.9796 14.4686 14.4686 k = 0.5066-0.2773 0.4082 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1559 -11.1559 -0.5185 -0.5185 0.5184 0.5184 0.7893 0.7893 7.4481 7.4481 8.3207 8.3207 11.9896 11.9896 14.5203 14.5203 k = 0.5000-0.2887 0.4082 ( 3306 PWs) bands (ev): -48.3380 -48.3380 -20.3829 -20.3829 -20.2066 -20.2066 -20.2025 -20.2025 -11.1560 -11.1560 -0.5192 -0.5192 0.5192 0.5192 0.7902 0.7902 7.4448 7.4448 8.3176 8.3176 11.9929 11.9929 14.5376 14.5376 Writing output data file NaBr.save init_run : 0.12s CPU 0.46s WALL ( 1 calls) electrons : 45.48s CPU 48.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.47s CPU 48.16s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 353 calls) cegterg : 41.17s CPU 41.75s WALL ( 372 calls) Called by sum_band: Called by *egterg: h_psi : 29.39s CPU 29.81s WALL ( 5319 calls) s_psi : 0.25s CPU 0.21s WALL ( 5319 calls) g_psi : 0.08s CPU 0.07s WALL ( 4594 calls) cdiaghg : 12.35s CPU 12.70s WALL ( 4947 calls) cegterg:over : 1.04s CPU 1.04s WALL ( 4594 calls) cegterg:upda : 0.84s CPU 0.86s WALL ( 4594 calls) cegterg:last : 0.46s CPU 0.51s WALL ( 1032 calls) cdiaghg:chol : 0.66s CPU 0.66s WALL ( 4947 calls) cdiaghg:inve : 0.24s CPU 0.23s WALL ( 4947 calls) cdiaghg:para : 0.86s CPU 0.84s WALL ( 9894 calls) Called by h_psi: h_psi:vloc : 28.73s CPU 29.13s WALL ( 5319 calls) h_psi:vnl : 0.64s CPU 0.65s WALL ( 5319 calls) add_vuspsi : 0.24s CPU 0.25s WALL ( 5319 calls) General routines calbec : 0.40s CPU 0.39s WALL ( 5319 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 27.21s CPU 27.68s WALL ( 280456 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.18s WALL ( 706 calls) Parallel routines fft_scatter : 8.31s CPU 8.43s WALL ( 280479 calls) PWSCF : 0m53.23s CPU 1m26.68s WALL This run was terminated on: 16: 4:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=