Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16: 5 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: ./Li2Se.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 1428 1428 214 Max 51 51 15 1432 1432 217 Sum 1813 1813 511 51445 51445 7727 bravais-lattice index = 14 lattice parameter (alat) = 8.0241 a.u. unit-cell volume = 365.3218 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.024110 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028409 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028409 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028409 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028409 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028409 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028409 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028409 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028409 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028409 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028409 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028409 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028409 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028409 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028409 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028409 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028409 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028409 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028409 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028409 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028409 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028409 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028409 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028409 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028409 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028409 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028409 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028409 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028409 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028409 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028409 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028409 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028409 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028409 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028409 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028409 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028409 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028409 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028409 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028409 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028409 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028409 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028409 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028409 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028409 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028409 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028409 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028409 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028409 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028409 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028409 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028409 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028409 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028409 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028409 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028409 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028409 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028409 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028409 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028409 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028409 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028409 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028409 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028409 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028409 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028409 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028409 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028409 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028409 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028409 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028409 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028409 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028409 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028409 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028409 k( 82) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028409 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028409 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028409 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028409 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028409 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028409 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028409 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028409 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028409 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028409 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028409 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028409 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028409 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028409 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028409 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028409 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028409 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028409 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028409 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028409 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028409 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028409 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028409 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028409 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028409 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028409 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028409 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028409 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028409 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028409 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028409 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028409 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028409 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028409 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028409 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028409 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028409 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028409 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028409 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028409 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028409 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028409 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028409 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028409 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028409 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028409 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028409 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028409 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028409 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028409 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028409 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028409 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028409 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028409 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028409 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028409 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028409 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028409 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028409 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028409 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028409 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028409 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028409 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028409 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028409 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028409 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028409 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028409 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028409 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028409 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028409 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028409 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028409 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028409 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028409 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028409 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028409 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028409 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028409 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028409 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028409 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028409 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028409 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028409 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028409 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028409 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028409 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028409 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028409 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028409 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028409 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028409 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028409 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028409 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028409 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028409 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028409 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028409 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028409 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028409 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028409 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028409 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028409 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028409 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028409 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028409 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028409 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028409 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028409 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028409 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028409 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028409 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028409 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028409 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028409 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028409 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028409 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028409 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028409 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028409 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028409 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028409 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028409 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028409 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028409 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028409 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028409 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028409 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028409 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028409 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028409 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028409 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028409 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028409 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028409 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028409 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028409 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028409 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028409 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028409 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028409 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028409 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028409 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028409 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028409 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028409 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028409 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028409 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028409 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028409 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028409 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028409 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028409 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028409 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028409 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028409 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028409 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028409 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028409 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028409 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028409 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028409 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028409 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028409 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028409 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028409 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028409 k( 260) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 261) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 262) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028409 k( 263) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028409 k( 264) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028409 k( 265) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028409 k( 266) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028409 k( 267) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028409 k( 268) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028409 k( 269) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028409 k( 270) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028409 k( 271) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028409 k( 272) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028409 k( 273) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028409 k( 274) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028409 k( 275) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028409 k( 276) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028409 k( 277) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028409 k( 278) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028409 k( 279) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028409 k( 280) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028409 k( 281) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028409 k( 282) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028409 k( 283) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028409 k( 284) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028409 k( 285) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028409 k( 286) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028409 k( 287) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028409 k( 288) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028409 k( 289) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028409 k( 290) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028409 k( 291) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028409 k( 292) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028409 k( 293) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028409 k( 294) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028409 k( 295) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028409 k( 296) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028409 k( 297) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028409 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 300) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028409 k( 301) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028409 k( 302) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028409 k( 303) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028409 k( 304) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028409 k( 305) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028409 k( 306) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028409 k( 307) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028409 k( 308) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028409 k( 309) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028409 k( 310) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028409 k( 311) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028409 k( 312) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028409 k( 313) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028409 k( 314) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028409 k( 315) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028409 k( 316) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028409 k( 317) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028409 k( 318) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028409 k( 319) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028409 k( 320) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028409 k( 321) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028409 k( 322) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028409 k( 323) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028409 k( 324) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028409 k( 325) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028409 k( 326) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028409 k( 327) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028409 k( 328) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028409 k( 329) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028409 k( 330) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028409 k( 331) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028409 k( 332) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 333) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 334) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028409 k( 335) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028409 k( 336) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028409 k( 337) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028409 k( 338) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028409 k( 339) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028409 k( 340) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028409 k( 341) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028409 k( 342) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028409 k( 343) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028409 k( 344) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028409 k( 345) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028409 k( 346) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028409 k( 347) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028409 k( 348) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028409 k( 349) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028409 k( 350) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028409 k( 351) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028409 k( 352) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028409 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028409 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028409 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028409 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028409 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028409 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028409 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028409 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028409 k( 13) = ( 0.1132076 0.0000000 0.1132075), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028409 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028409 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028409 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028409 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028409 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028409 k( 21) = ( 0.1886792 0.0000000 0.1886792), wk = 0.0028409 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028409 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028409 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028409 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028409 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028409 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028409 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028409 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028409 k( 30) = ( 0.2735849 -0.0000000 0.2735849), wk = 0.0028409 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028409 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028409 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028409 k( 34) = ( 0.3113207 -0.0000000 0.3113207), wk = 0.0028409 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028409 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028409 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028409 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028409 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028409 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028409 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028409 k( 42) = ( 0.3867925 0.0000000 0.3867924), wk = 0.0028409 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028409 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028409 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028409 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028409 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028409 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028409 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028409 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028409 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028409 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028409 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028409 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028409 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028409 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028409 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028409 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028409 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028409 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028409 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028409 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028409 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028409 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028409 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028409 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028409 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028409 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028409 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028409 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028409 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028409 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028409 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028409 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028409 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028409 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028409 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028409 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028409 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028409 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028409 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028409 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028409 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028409 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028409 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028409 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028409 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028409 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028409 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028409 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028409 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028409 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028409 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028409 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028409 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028409 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028409 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028409 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028409 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028409 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028409 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028409 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028409 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028409 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028409 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028409 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028409 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028409 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028409 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028409 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028409 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028409 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028409 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028409 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028409 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028409 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028409 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028409 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028409 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028409 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028409 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028409 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028409 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028409 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028409 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028409 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028409 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028409 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028409 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028409 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028409 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028409 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028409 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028409 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028409 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028409 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028409 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028409 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028409 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028409 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028409 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028409 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028409 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028409 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028409 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028409 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028409 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028409 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028409 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028409 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028409 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028409 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028409 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028409 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028409 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028409 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028409 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028409 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028409 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028409 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028409 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028409 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028409 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028409 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028409 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028409 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028409 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028409 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028409 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028409 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028409 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028409 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028409 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028409 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028409 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028409 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028409 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028409 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028409 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028409 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028409 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028409 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028409 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028409 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028409 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028409 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028409 k( 196) = ( 0.3913044 0.3913044 0.3913043), wk = 0.0028409 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028409 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028409 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028409 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028409 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028409 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028409 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028409 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028409 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028409 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028409 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028409 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028409 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028409 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028409 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028409 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028409 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028409 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028409 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028409 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028409 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028409 k( 220) = ( 0.5492424 0.4015152 0.5492424), wk = 0.0028409 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028409 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028409 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028409 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028409 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028409 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028409 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028409 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028409 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028409 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028409 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028409 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028409 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028409 k( 234) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028409 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028409 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028409 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028409 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028409 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028409 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028409 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028409 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028409 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028409 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028409 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028409 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028409 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028409 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028409 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028409 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028409 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028409 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028409 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028409 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028409 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028409 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028409 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028409 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 262) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028409 k( 263) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028409 k( 264) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028409 k( 265) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028409 k( 266) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028409 k( 267) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028409 k( 268) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028409 k( 269) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028409 k( 270) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028409 k( 271) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028409 k( 272) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028409 k( 273) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028409 k( 274) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028409 k( 275) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028409 k( 276) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028409 k( 277) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028409 k( 278) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028409 k( 279) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028409 k( 280) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028409 k( 281) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028409 k( 282) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028409 k( 283) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028409 k( 284) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028409 k( 285) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028409 k( 286) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028409 k( 287) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028409 k( 288) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028409 k( 289) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028409 k( 290) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028409 k( 291) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028409 k( 292) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028409 k( 293) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028409 k( 294) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028409 k( 295) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028409 k( 296) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028409 k( 297) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028409 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 300) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028409 k( 301) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028409 k( 302) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028409 k( 303) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028409 k( 304) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028409 k( 305) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028409 k( 306) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028409 k( 307) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028409 k( 308) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028409 k( 309) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028409 k( 310) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028409 k( 311) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028409 k( 312) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028409 k( 313) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028409 k( 314) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028409 k( 315) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028409 k( 316) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028409 k( 317) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028409 k( 318) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028409 k( 319) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028409 k( 320) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028409 k( 321) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028409 k( 322) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028409 k( 323) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028409 k( 324) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028409 k( 325) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028409 k( 326) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028409 k( 327) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028409 k( 328) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028409 k( 329) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028409 k( 330) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028409 k( 331) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028409 k( 332) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 333) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 334) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028409 k( 335) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028409 k( 336) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028409 k( 337) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028409 k( 338) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028409 k( 339) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028409 k( 340) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028409 k( 341) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028409 k( 342) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028409 k( 343) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028409 k( 344) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028409 k( 345) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028409 k( 346) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028409 k( 347) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028409 k( 348) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028409 k( 349) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028409 k( 350) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028409 k( 351) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028409 k( 352) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 Dense grid: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 372, 20) NL pseudopotentials 0.12 Mb ( 186, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1429) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 372, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) The potential is recalculated from file : ./Li2Se.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.2 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.5 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.9 secs Computing kpt #: 15 total cpu time spent up to now is 3.0 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.5 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.2 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.5 secs Computing kpt #: 26 total cpu time spent up to now is 4.6 secs Computing kpt #: 27 total cpu time spent up to now is 4.7 secs Computing kpt #: 28 total cpu time spent up to now is 4.9 secs Computing kpt #: 29 total cpu time spent up to now is 5.0 secs Computing kpt #: 30 total cpu time spent up to now is 5.2 secs Computing kpt #: 31 total cpu time spent up to now is 5.3 secs Computing kpt #: 32 total cpu time spent up to now is 5.5 secs Computing kpt #: 33 total cpu time spent up to now is 5.6 secs Computing kpt #: 34 total cpu time spent up to now is 5.8 secs Computing kpt #: 35 total cpu time spent up to now is 6.0 secs Computing kpt #: 36 total cpu time spent up to now is 6.2 secs Computing kpt #: 37 total cpu time spent up to now is 6.4 secs Computing kpt #: 38 total cpu time spent up to now is 6.6 secs Computing kpt #: 39 total cpu time spent up to now is 6.7 secs Computing kpt #: 40 total cpu time spent up to now is 6.9 secs Computing kpt #: 41 total cpu time spent up to now is 7.1 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.5 secs Computing kpt #: 44 total cpu time spent up to now is 7.7 secs Computing kpt #: 45 total cpu time spent up to now is 7.8 secs Computing kpt #: 46 total cpu time spent up to now is 8.0 secs Computing kpt #: 47 total cpu time spent up to now is 8.2 secs Computing kpt #: 48 total cpu time spent up to now is 8.4 secs Computing kpt #: 49 total cpu time spent up to now is 8.6 secs Computing kpt #: 50 total cpu time spent up to now is 8.8 secs Computing kpt #: 51 total cpu time spent up to now is 9.0 secs Computing kpt #: 52 total cpu time spent up to now is 9.1 secs Computing kpt #: 53 total cpu time spent up to now is 9.3 secs Computing kpt #: 54 total cpu time spent up to now is 9.5 secs Computing kpt #: 55 total cpu time spent up to now is 9.7 secs Computing kpt #: 56 total cpu time spent up to now is 9.9 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.4 secs Computing kpt #: 59 total cpu time spent up to now is 10.6 secs Computing kpt #: 60 total cpu time spent up to now is 10.8 secs Computing kpt #: 61 total cpu time spent up to now is 11.0 secs Computing kpt #: 62 total cpu time spent up to now is 11.2 secs Computing kpt #: 63 total cpu time spent up to now is 11.5 secs Computing kpt #: 64 total cpu time spent up to now is 11.7 secs Computing kpt #: 65 total cpu time spent up to now is 11.9 secs Computing kpt #: 66 total cpu time spent up to now is 12.1 secs Computing kpt #: 67 total cpu time spent up to now is 12.3 secs Computing kpt #: 68 total cpu time spent up to now is 12.4 secs Computing kpt #: 69 total cpu time spent up to now is 12.6 secs Computing kpt #: 70 total cpu time spent up to now is 12.8 secs Computing kpt #: 71 total cpu time spent up to now is 12.9 secs Computing kpt #: 72 total cpu time spent up to now is 13.1 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 13.4 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 13.8 secs Computing kpt #: 77 total cpu time spent up to now is 13.9 secs Computing kpt #: 78 total cpu time spent up to now is 14.1 secs Computing kpt #: 79 total cpu time spent up to now is 14.2 secs Computing kpt #: 80 total cpu time spent up to now is 14.4 secs Computing kpt #: 81 total cpu time spent up to now is 14.6 secs Computing kpt #: 82 total cpu time spent up to now is 14.7 secs Computing kpt #: 83 total cpu time spent up to now is 14.9 secs Computing kpt #: 84 total cpu time spent up to now is 15.1 secs Computing kpt #: 85 total cpu time spent up to now is 15.2 secs Computing kpt #: 86 total cpu time spent up to now is 15.4 secs Computing kpt #: 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total cpu time spent up to now is 28.6 secs Computing kpt #: 165 total cpu time spent up to now is 28.7 secs Computing kpt #: 166 total cpu time spent up to now is 28.9 secs Computing kpt #: 167 total cpu time spent up to now is 29.0 secs Computing kpt #: 168 total cpu time spent up to now is 29.1 secs Computing kpt #: 169 total cpu time spent up to now is 29.3 secs Computing kpt #: 170 total cpu time spent up to now is 29.4 secs Computing kpt #: 171 total cpu time spent up to now is 29.6 secs Computing kpt #: 172 total cpu time spent up to now is 29.7 secs Computing kpt #: 173 total cpu time spent up to now is 29.9 secs Computing kpt #: 174 total cpu time spent up to now is 30.0 secs Computing kpt #: 175 total cpu time spent up to now is 30.2 secs Computing kpt #: 176 total cpu time spent up to now is 30.3 secs Computing kpt #: 177 total cpu time spent up to now is 30.5 secs Computing kpt #: 178 total cpu time spent up to now is 30.6 secs Computing kpt #: 179 total cpu time spent up to now is 30.8 secs Computing kpt #: 180 total cpu time spent up to now is 30.9 secs Computing kpt #: 181 total cpu time spent up to now is 31.1 secs Computing kpt #: 182 total cpu time spent up to now is 31.2 secs Computing kpt #: 183 total cpu time spent up to now is 31.4 secs Computing kpt #: 184 total cpu time spent up to now is 31.6 secs Computing kpt #: 185 total cpu time spent up to now is 31.7 secs Computing kpt #: 186 total cpu time spent up to now is 31.9 secs Computing kpt #: 187 total cpu time spent up to now is 32.0 secs Computing kpt #: 188 total cpu time spent up to now is 32.2 secs Computing kpt #: 189 total cpu time spent up to now is 32.4 secs Computing kpt #: 190 total cpu time spent up to now is 32.5 secs Computing kpt #: 191 total cpu time spent up to now is 32.7 secs Computing kpt #: 192 total cpu time spent up to now is 32.8 secs Computing kpt #: 193 total cpu time spent up to now is 33.0 secs Computing kpt #: 194 total cpu time spent up to now is 33.2 secs Computing kpt #: 195 total cpu time spent up to now is 33.3 secs Computing kpt #: 196 total cpu time spent up to now is 33.5 secs Computing kpt #: 197 total cpu time spent up to now is 33.6 secs Computing kpt #: 198 total cpu time spent up to now is 33.8 secs Computing kpt #: 199 total cpu time spent up to now is 33.9 secs Computing kpt #: 200 total cpu time spent up to now is 34.1 secs Computing kpt #: 201 total cpu time spent up to now is 34.2 secs Computing kpt #: 202 total cpu time spent up to now is 34.4 secs Computing kpt #: 203 total cpu time spent up to now is 34.5 secs Computing kpt #: 204 total cpu time spent up to now is 34.7 secs Computing kpt #: 205 total cpu time spent up to now is 34.8 secs Computing kpt #: 206 total cpu time spent up to now is 35.0 secs Computing kpt #: 207 total cpu time spent up to now is 35.2 secs Computing kpt #: 208 total cpu time spent up to now is 35.3 secs Computing kpt #: 209 total cpu time spent up to now is 35.5 secs Computing kpt #: 210 total cpu time spent up to now is 35.6 secs Computing kpt #: 211 total cpu time spent up to now is 35.8 secs Computing kpt #: 212 total cpu time spent up to now is 35.9 secs Computing kpt #: 213 total cpu time spent up to now is 36.1 secs Computing kpt #: 214 total cpu time spent up to now is 36.2 secs Computing kpt #: 215 total cpu time spent up to now is 36.4 secs Computing kpt #: 216 total cpu time spent up to now is 36.5 secs Computing kpt #: 217 total cpu time spent up to now is 36.7 secs Computing kpt #: 218 total cpu time spent up to now is 36.8 secs Computing kpt #: 219 total cpu time spent up to now is 37.0 secs Computing kpt #: 220 total cpu time spent up to now is 37.2 secs Computing kpt #: 221 total cpu time spent up to now is 37.3 secs Computing kpt #: 222 total cpu time spent up to now is 37.5 secs Computing kpt #: 223 total cpu time spent up to now is 37.7 secs Computing kpt #: 224 total cpu time spent up to now is 37.9 secs Computing kpt #: 225 total cpu time spent up to now is 38.1 secs Computing kpt #: 226 total cpu time spent up to now is 38.2 secs Computing kpt #: 227 total cpu time spent up to now is 38.4 secs Computing kpt #: 228 total cpu time spent up to now is 38.6 secs Computing kpt #: 229 total cpu time spent up to now is 38.8 secs Computing kpt #: 230 total cpu time spent up to now is 39.0 secs Computing kpt #: 231 total cpu time spent up to now is 39.2 secs Computing kpt #: 232 total cpu time spent up to now is 39.3 secs Computing kpt #: 233 total cpu time spent up to now is 39.5 secs Computing kpt #: 234 total cpu time spent up to now is 39.7 secs Computing kpt #: 235 total cpu time spent up to now is 39.9 secs Computing kpt #: 236 total cpu time spent up to now is 40.1 secs Computing kpt #: 237 total cpu time spent up to now is 40.3 secs Computing kpt #: 238 total cpu time spent up to now is 40.5 secs Computing kpt #: 239 total cpu time spent up to now is 40.7 secs Computing kpt #: 240 total cpu time spent up to now is 40.9 secs Computing kpt #: 241 total cpu time spent up to now is 41.0 secs Computing kpt #: 242 total cpu time spent up to now is 41.2 secs Computing kpt #: 243 total cpu time spent up to now is 41.4 secs Computing kpt #: 244 total cpu time spent up to now is 41.6 secs Computing kpt #: 245 total cpu time spent up to now is 41.8 secs Computing kpt #: 246 total cpu time spent up to now is 42.0 secs Computing kpt #: 247 total cpu time spent up to now is 42.2 secs Computing kpt #: 248 total cpu time spent up to now is 42.4 secs Computing kpt #: 249 total cpu time spent up to now is 42.6 secs Computing kpt #: 250 total cpu time spent up to now is 42.8 secs Computing kpt #: 251 total cpu time spent up to now is 42.9 secs Computing kpt #: 252 total cpu time spent up to now is 43.1 secs Computing kpt #: 253 total cpu time spent up to now is 43.3 secs Computing kpt #: 254 total cpu time spent up to now is 43.4 secs Computing kpt #: 255 total cpu time spent up to now is 43.6 secs Computing kpt #: 256 total cpu time spent up to now is 43.8 secs Computing kpt #: 257 total cpu time spent up to now is 44.0 secs Computing kpt #: 258 total cpu time spent up to now is 44.1 secs Computing kpt #: 259 total cpu time spent up to now is 44.3 secs Computing kpt #: 260 total cpu time spent up to now is 44.4 secs Computing kpt #: 261 total cpu time spent up to now is 44.6 secs Computing kpt #: 262 total cpu time spent up to now is 44.8 secs Computing kpt #: 263 total cpu time spent up to now is 44.9 secs Computing kpt #: 264 total cpu time spent up to now is 45.1 secs Computing kpt #: 265 total cpu time spent up to now is 45.3 secs Computing kpt #: 266 total cpu time spent up to now is 45.4 secs Computing kpt #: 267 total cpu time spent up to now is 45.6 secs Computing kpt #: 268 total cpu time spent up to now is 45.8 secs Computing kpt #: 269 total cpu time spent up to now is 46.0 secs Computing kpt #: 270 total cpu time spent up to now is 46.1 secs Computing kpt #: 271 total cpu time spent up to now is 46.3 secs Computing kpt #: 272 total cpu time spent up to now is 46.5 secs Computing kpt #: 273 total cpu time spent up to now is 46.7 secs Computing kpt #: 274 total cpu time spent up to now is 46.9 secs Computing kpt #: 275 total cpu time spent up to now is 47.2 secs Computing kpt #: 276 total cpu time spent up to now is 47.5 secs Computing kpt #: 277 total cpu time spent up to now is 47.8 secs Computing kpt #: 278 total cpu time spent up to now is 48.1 secs Computing kpt #: 279 total cpu time spent up to now is 48.3 secs Computing kpt #: 280 total cpu time spent up to now is 48.6 secs Computing kpt #: 281 total cpu time spent up to now is 48.8 secs Computing kpt #: 282 total cpu time spent up to now is 48.9 secs Computing kpt #: 283 total cpu time spent up to now is 49.1 secs Computing kpt #: 284 total cpu time spent up to now is 49.3 secs Computing kpt #: 285 total cpu time spent up to now is 49.4 secs Computing kpt #: 286 total cpu time spent up to now is 49.6 secs 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total cpu time spent up to now is 52.0 secs Computing kpt #: 303 total cpu time spent up to now is 52.2 secs Computing kpt #: 304 total cpu time spent up to now is 52.3 secs Computing kpt #: 305 total cpu time spent up to now is 52.5 secs Computing kpt #: 306 total cpu time spent up to now is 52.7 secs Computing kpt #: 307 total cpu time spent up to now is 52.8 secs Computing kpt #: 308 total cpu time spent up to now is 53.0 secs Computing kpt #: 309 total cpu time spent up to now is 53.1 secs Computing kpt #: 310 total cpu time spent up to now is 53.3 secs Computing kpt #: 311 total cpu time spent up to now is 53.5 secs Computing kpt #: 312 total cpu time spent up to now is 53.6 secs Computing kpt #: 313 total cpu time spent up to now is 53.8 secs Computing kpt #: 314 total cpu time spent up to now is 54.0 secs Computing kpt #: 315 total cpu time spent up to now is 54.1 secs Computing kpt #: 316 total cpu time spent up to now is 54.3 secs Computing kpt #: 317 total cpu time spent up to now is 54.5 secs Computing kpt #: 318 total cpu time spent up to now is 54.7 secs Computing kpt #: 319 total cpu time spent up to now is 54.8 secs Computing kpt #: 320 total cpu time spent up to now is 55.0 secs Computing kpt #: 321 total cpu time spent up to now is 55.2 secs Computing kpt #: 322 total cpu time spent up to now is 55.4 secs Computing kpt #: 323 total cpu time spent up to now is 55.6 secs Computing kpt #: 324 total cpu time spent up to now is 55.8 secs Computing kpt #: 325 total cpu time spent up to now is 56.0 secs Computing kpt #: 326 total cpu time spent up to now is 56.1 secs Computing kpt #: 327 total cpu time spent up to now is 56.3 secs Computing kpt #: 328 total cpu time spent up to now is 56.5 secs Computing kpt #: 329 total cpu time spent up to now is 56.7 secs Computing kpt #: 330 total cpu time spent up to now is 56.9 secs Computing kpt #: 331 total cpu time spent up to now is 57.1 secs Computing kpt #: 332 total cpu time spent up to now is 57.3 secs Computing kpt #: 333 total cpu time spent up to now is 57.5 secs Computing kpt #: 334 total cpu time spent up to now is 57.7 secs Computing kpt #: 335 total cpu time spent up to now is 57.9 secs Computing kpt #: 336 total cpu time spent up to now is 58.1 secs Computing kpt #: 337 total cpu time spent up to now is 58.3 secs Computing kpt #: 338 total cpu time spent up to now is 58.5 secs Computing kpt #: 339 total cpu time spent up to now is 58.7 secs Computing kpt #: 340 total cpu time spent up to now is 58.9 secs Computing kpt #: 341 total cpu time spent up to now is 59.1 secs Computing kpt #: 342 total cpu time spent up to now is 59.3 secs Computing kpt #: 343 total cpu time spent up to now is 59.5 secs Computing kpt #: 344 total cpu time spent up to now is 59.7 secs Computing kpt #: 345 total cpu time spent up to now is 59.9 secs Computing kpt #: 346 total cpu time spent up to now is 60.1 secs Computing kpt #: 347 total cpu time spent up to now is 60.3 secs Computing kpt #: 348 total cpu time spent up to now is 60.5 secs Computing kpt #: 349 total cpu time spent up to now is 60.6 secs Computing kpt #: 350 total cpu time spent up to now is 60.9 secs Computing kpt #: 351 total cpu time spent up to now is 61.1 secs Computing kpt #: 352 total cpu time spent up to now is 61.3 secs ethr = 8.33E-08, avg # of iterations = 13.5 total cpu time spent up to now is 61.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1032 -9.1032 2.0198 2.0198 2.4057 2.4057 2.4057 2.4057 5.6582 5.6582 7.8927 7.8927 7.8931 7.8931 7.8931 7.8931 k = 0.0094-0.0054 0.0077 ( 6399 PWs) bands (ev): -42.4120 -42.4120 -42.3881 -42.3881 -9.1028 -9.1028 2.0175 2.0175 2.4022 2.4022 2.4038 2.4038 5.6633 5.6633 7.8934 7.8934 7.8961 7.8961 7.8961 7.8961 k = 0.0189-0.0109 0.0154 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1017 -9.1017 2.0104 2.0104 2.3918 2.3918 2.3982 2.3982 5.6784 5.6784 7.8948 7.8948 7.9053 7.9053 7.9057 7.9057 k = 0.0283-0.0163 0.0231 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3882 -42.3882 -9.0998 -9.0998 1.9986 1.9986 2.3748 2.3748 2.3889 2.3889 5.7031 5.7031 7.8972 7.8972 7.9205 7.9205 7.9217 7.9217 k = 0.0377-0.0218 0.0308 ( 6399 PWs) bands (ev): -42.4118 -42.4118 -42.3882 -42.3882 -9.0971 -9.0971 1.9822 1.9822 2.3517 2.3517 2.3761 2.3761 5.7370 5.7370 7.9004 7.9004 7.9417 7.9417 7.9440 7.9440 k = 0.0472-0.0272 0.0385 ( 6411 PWs) bands (ev): -42.4118 -42.4118 -42.3883 -42.3883 -9.0937 -9.0937 1.9610 1.9610 2.3232 2.3232 2.3597 2.3597 5.7792 5.7792 7.9046 7.9046 7.9688 7.9688 7.9724 7.9724 k = 0.0566-0.0327 0.0462 ( 6411 PWs) bands (ev): -42.4117 -42.4117 -42.3883 -42.3883 -9.0896 -9.0896 1.9352 1.9352 2.2900 2.2900 2.3401 2.3401 5.8290 5.8290 7.9097 7.9097 8.0016 8.0016 8.0068 8.0068 k = 0.0660-0.0381 0.0539 ( 6427 PWs) bands (ev): -42.4116 -42.4116 -42.3884 -42.3884 -9.0847 -9.0847 1.9047 1.9047 2.2529 2.2529 2.3173 2.3173 5.8854 5.8854 7.9156 7.9156 8.0400 8.0400 8.0470 8.0470 k = 0.0755-0.0436 0.0616 ( 6431 PWs) bands (ev): -42.4115 -42.4115 -42.3885 -42.3885 -9.0791 -9.0791 1.8697 1.8697 2.2127 2.2127 2.2915 2.2915 5.9472 5.9472 7.9224 7.9224 8.0837 8.0837 8.0928 8.0928 k = 0.0849-0.0490 0.0693 ( 6427 PWs) bands (ev): -42.4114 -42.4114 -42.3886 -42.3886 -9.0729 -9.0729 1.8302 1.8302 2.1701 2.1701 2.2630 2.2630 6.0133 6.0133 7.9301 7.9301 8.1327 8.1327 8.1441 8.1441 k = 0.0943-0.0545 0.0770 ( 6427 PWs) bands (ev): -42.4112 -42.4112 -42.3888 -42.3888 -9.0659 -9.0659 1.7865 1.7865 2.1259 2.1259 2.2320 2.2320 6.0826 6.0826 7.9385 7.9385 8.1867 8.1867 8.2004 8.2004 k = 0.1038-0.0599 0.0847 ( 6415 PWs) bands (ev): -42.4111 -42.4111 -42.3889 -42.3889 -9.0583 -9.0583 1.7389 1.7389 2.0805 2.0805 2.1987 2.1987 6.1537 6.1537 7.9478 7.9478 8.2454 8.2454 8.2617 8.2617 k = 0.1132-0.0654 0.0924 ( 6435 PWs) bands (ev): -42.4109 -42.4109 -42.3890 -42.3890 -9.0500 -9.0500 1.6876 1.6876 2.0343 2.0343 2.1634 2.1634 6.2253 6.2253 7.9578 7.9578 8.3087 8.3087 8.3277 8.3277 k = 0.1226-0.0708 0.1001 ( 6435 PWs) bands (ev): -42.4108 -42.4108 -42.3892 -42.3892 -9.0412 -9.0412 1.6331 1.6331 1.9878 1.9878 2.1262 2.1262 6.2960 6.2960 7.9685 7.9685 8.3764 8.3764 8.3981 8.3981 k = 0.1321-0.0763 0.1078 ( 6431 PWs) bands (ev): -42.4106 -42.4106 -42.3894 -42.3894 -9.0317 -9.0317 1.5760 1.5760 1.9410 1.9410 2.0874 2.0874 6.3643 6.3643 7.9799 7.9799 8.4482 8.4482 8.4727 8.4727 k = 0.1415-0.0817 0.1155 ( 6415 PWs) bands (ev): -42.4104 -42.4104 -42.3895 -42.3895 -9.0217 -9.0217 1.5166 1.5166 1.8942 1.8942 2.0472 2.0472 6.4288 6.4288 7.9919 7.9919 8.5238 8.5238 8.5513 8.5513 k = 0.1509-0.0871 0.1232 ( 6423 PWs) bands (ev): -42.4102 -42.4102 -42.3897 -42.3897 -9.0111 -9.0111 1.4555 1.4555 1.8475 1.8475 2.0060 2.0060 6.4878 6.4878 8.0046 8.0046 8.6032 8.6032 8.6336 8.6336 k = 0.1604-0.0926 0.1309 ( 6431 PWs) bands (ev): -42.4100 -42.4100 -42.3899 -42.3899 -9.0001 -9.0001 1.3931 1.3931 1.8008 1.8008 1.9638 1.9638 6.5397 6.5397 8.0178 8.0178 8.6860 8.6860 8.7194 8.7194 k = 0.1698-0.0980 0.1387 ( 6442 PWs) bands (ev): -42.4098 -42.4098 -42.3901 -42.3901 -8.9885 -8.9885 1.3298 1.3298 1.7543 1.7543 1.9208 1.9208 6.5830 6.5830 8.0315 8.0315 8.7721 8.7721 8.8085 8.8085 k = 0.1792-0.1035 0.1464 ( 6442 PWs) bands (ev): -42.4095 -42.4095 -42.3903 -42.3903 -8.9766 -8.9766 1.2661 1.2661 1.7081 1.7081 1.8774 1.8774 6.6165 6.6165 8.0457 8.0457 8.8613 8.8613 8.9008 8.9008 k = 0.1887-0.1089 0.1541 ( 6434 PWs) bands (ev): -42.4093 -42.4093 -42.3905 -42.3905 -8.9642 -8.9642 1.2023 1.2023 1.6621 1.6621 1.8336 1.8336 6.6390 6.6390 8.0602 8.0602 8.9534 8.9534 8.9959 8.9959 k = 0.1981-0.1144 0.1618 ( 6434 PWs) bands (ev): -42.4091 -42.4091 -42.3907 -42.3907 -8.9515 -8.9515 1.1386 1.1386 1.6166 1.6166 1.7897 1.7897 6.6498 6.6498 8.0752 8.0752 9.0482 9.0482 9.0939 9.0939 k = 0.2075-0.1198 0.1695 ( 6442 PWs) bands (ev): -42.4088 -42.4088 -42.3909 -42.3909 -8.9385 -8.9385 1.0754 1.0754 1.5714 1.5714 1.7458 1.7458 6.6485 6.6485 8.0905 8.0905 9.1455 9.1455 9.1944 9.1944 k = 0.2170-0.1253 0.1772 ( 6442 PWs) bands (ev): -42.4086 -42.4086 -42.3911 -42.3911 -8.9251 -8.9251 1.0129 1.0129 1.5268 1.5268 1.7021 1.7021 6.6355 6.6355 8.1060 8.1060 9.2453 9.2453 9.2974 9.2974 k = 0.2264-0.1307 0.1849 ( 6442 PWs) bands (ev): -42.4083 -42.4083 -42.3913 -42.3913 -8.9116 -8.9116 0.9513 0.9513 1.4828 1.4828 1.6586 1.6586 6.6113 6.6113 8.1217 8.1217 9.3474 9.3474 9.4027 9.4027 k = 0.2358-0.1362 0.1926 ( 6442 PWs) bands (ev): -42.4081 -42.4081 -42.3915 -42.3915 -8.8979 -8.8979 0.8908 0.8908 1.4395 1.4395 1.6157 1.6157 6.5768 6.5768 8.1376 8.1376 9.4516 9.4516 9.5102 9.5102 k = 0.2453-0.1416 0.2003 ( 6426 PWs) bands (ev): -42.4078 -42.4078 -42.3917 -42.3917 -8.8840 -8.8840 0.8315 0.8315 1.3970 1.3970 1.5733 1.5733 6.5334 6.5334 8.1536 8.1536 9.5580 9.5580 9.6198 9.6198 k = 0.2547-0.1471 0.2080 ( 6422 PWs) bands (ev): -42.4076 -42.4076 -42.3920 -42.3920 -8.8700 -8.8700 0.7735 0.7735 1.3553 1.3553 1.5316 1.5316 6.4824 6.4824 8.1696 8.1696 9.6663 9.6663 9.7314 9.7314 k = 0.2642-0.1525 0.2157 ( 6430 PWs) bands (ev): -42.4073 -42.4073 -42.3922 -42.3922 -8.8560 -8.8560 0.7171 0.7171 1.3146 1.3146 1.4908 1.4908 6.4251 6.4251 8.1856 8.1856 9.7766 9.7766 9.8449 9.8449 k = 0.2736-0.1580 0.2234 ( 6434 PWs) bands (ev): -42.4071 -42.4071 -42.3924 -42.3924 -8.8420 -8.8420 0.6623 0.6623 1.2749 1.2749 1.4508 1.4508 6.3629 6.3629 8.2015 8.2015 9.8888 9.8888 9.9602 9.9602 k = 0.2830-0.1634 0.2311 ( 6438 PWs) bands (ev): -42.4068 -42.4068 -42.3926 -42.3926 -8.8280 -8.8280 0.6091 0.6091 1.2363 1.2363 1.4119 1.4119 6.2971 6.2971 8.2173 8.2173 10.0028 10.0028 10.0772 10.0772 k = 0.2925-0.1688 0.2388 ( 6430 PWs) bands (ev): -42.4066 -42.4066 -42.3928 -42.3928 -8.8141 -8.8141 0.5578 0.5578 1.1988 1.1988 1.3741 1.3741 6.2287 6.2287 8.2329 8.2329 10.1184 10.1184 10.1959 10.1959 k = 0.3019-0.1743 0.2465 ( 6430 PWs) bands (ev): -42.4063 -42.4063 -42.3930 -42.3930 -8.8004 -8.8004 0.5083 0.5083 1.1626 1.1626 1.3375 1.3375 6.1589 6.1589 8.2483 8.2483 10.2357 10.2357 10.3162 10.3162 k = 0.3113-0.1797 0.2542 ( 6422 PWs) bands (ev): -42.4061 -42.4061 -42.3932 -42.3932 -8.7869 -8.7869 0.4608 0.4608 1.1277 1.1277 1.3021 1.3021 6.0885 6.0885 8.2633 8.2633 10.3546 10.3546 10.4380 10.4380 k = 0.3208-0.1852 0.2619 ( 6426 PWs) bands (ev): -42.4059 -42.4059 -42.3934 -42.3934 -8.7736 -8.7736 0.4152 0.4152 1.0941 1.0941 1.2681 1.2681 6.0183 6.0183 8.2781 8.2781 10.4749 10.4749 10.5613 10.5613 k = 0.3302-0.1906 0.2696 ( 6442 PWs) bands (ev): -42.4057 -42.4057 -42.3937 -42.3937 -8.7607 -8.7607 0.3717 0.3717 1.0620 1.0620 1.2355 1.2355 5.9489 5.9489 8.2923 8.2923 10.5966 10.5966 10.6859 10.6859 k = 0.3396-0.1961 0.2773 ( 6442 PWs) bands (ev): -42.4054 -42.4054 -42.3938 -42.3938 -8.7481 -8.7481 0.3304 0.3304 1.0313 1.0313 1.2043 1.2043 5.8810 5.8810 8.3062 8.3062 10.7195 10.7195 10.8118 10.8118 k = 0.3491-0.2015 0.2850 ( 6442 PWs) bands (ev): -42.4052 -42.4052 -42.3940 -42.3940 -8.7359 -8.7359 0.2911 0.2911 1.0021 1.0021 1.1747 1.1747 5.8150 5.8150 8.3195 8.3195 10.8436 10.8436 10.9389 10.9389 k = 0.3585-0.2070 0.2927 ( 6426 PWs) bands (ev): -42.4050 -42.4050 -42.3942 -42.3942 -8.7241 -8.7241 0.2541 0.2541 0.9745 0.9745 1.1466 1.1466 5.7514 5.7514 8.3323 8.3323 10.9687 10.9687 11.0671 11.0671 k = 0.3679-0.2124 0.3004 ( 6438 PWs) bands (ev): -42.4048 -42.4048 -42.3944 -42.3944 -8.7129 -8.7129 0.2193 0.2193 0.9484 0.9484 1.1201 1.1201 5.6905 5.6905 8.3445 8.3445 11.0946 11.0946 11.1963 11.1963 k = 0.3774-0.2179 0.3081 ( 6438 PWs) bands (ev): -42.4047 -42.4047 -42.3945 -42.3945 -8.7022 -8.7022 0.1867 0.1867 0.9240 0.9240 1.0953 1.0953 5.6327 5.6327 8.3561 8.3561 11.2211 11.2211 11.3262 11.3262 k = 0.3868-0.2233 0.3158 ( 6446 PWs) bands (ev): -42.4045 -42.4045 -42.3947 -42.3947 -8.6921 -8.6921 0.1565 0.1565 0.9013 0.9013 1.0722 1.0722 5.5782 5.5782 8.3669 8.3669 11.3479 11.3479 11.4567 11.4567 k = 0.3962-0.2288 0.3235 ( 6438 PWs) bands (ev): -42.4043 -42.4043 -42.3948 -42.3948 -8.6827 -8.6827 0.1286 0.1286 0.8803 0.8803 1.0508 1.0508 5.5274 5.5274 8.3771 8.3771 11.4748 11.4748 11.5875 11.5875 k = 0.4057-0.2342 0.3312 ( 6446 PWs) bands (ev): -42.4042 -42.4042 -42.3949 -42.3949 -8.6739 -8.6739 0.1030 0.1030 0.8610 0.8610 1.0312 1.0312 5.4803 5.4803 8.3865 8.3865 11.6013 11.6013 11.7182 11.7182 k = 0.4151-0.2397 0.3389 ( 6446 PWs) bands (ev): -42.4041 -42.4041 -42.3950 -42.3950 -8.6658 -8.6658 0.0798 0.0798 0.8435 0.8435 1.0133 1.0133 5.4373 5.4373 8.3951 8.3951 11.7267 11.7267 11.8483 11.8483 k = 0.4245-0.2451 0.3466 ( 6442 PWs) bands (ev): -42.4039 -42.4039 -42.3952 -42.3952 -8.6585 -8.6585 0.0590 0.0590 0.8277 0.8277 0.9973 0.9973 5.3984 5.3984 8.4028 8.4028 11.8502 11.8502 11.9771 11.9771 k = 0.4340-0.2505 0.3543 ( 6442 PWs) bands (ev): -42.4038 -42.4038 -42.3953 -42.3953 -8.6520 -8.6520 0.0406 0.0406 0.8138 0.8138 0.9831 0.9831 5.3637 5.3637 8.4098 8.4098 11.9709 11.9709 12.1037 12.1037 k = 0.4434-0.2560 0.3620 ( 6442 PWs) bands (ev): -42.4037 -42.4037 -42.3953 -42.3953 -8.6463 -8.6463 0.0246 0.0246 0.8017 0.8017 0.9708 0.9708 5.3335 5.3335 8.4158 8.4158 12.0870 12.0870 12.2266 12.2266 k = 0.4528-0.2614 0.3697 ( 6450 PWs) bands (ev): -42.4037 -42.4037 -42.3954 -42.3954 -8.6414 -8.6414 0.0111 0.0111 0.7914 0.7914 0.9603 0.9603 5.3078 5.3078 8.4210 8.4210 12.1966 12.1966 12.3437 12.3437 k = 0.4623-0.2669 0.3774 ( 6442 PWs) bands (ev): -42.4036 -42.4036 -42.3955 -42.3955 -8.6374 -8.6374 -0.0000 -0.0000 0.7830 0.7830 0.9517 0.9517 5.2866 5.2866 8.4252 8.4252 12.2966 12.2966 12.4521 12.4521 k = 0.4717-0.2723 0.3851 ( 6426 PWs) bands (ev): -42.4035 -42.4035 -42.3955 -42.3955 -8.6342 -8.6342 -0.0087 -0.0087 0.7764 0.7764 0.9450 0.9450 5.2701 5.2701 8.4286 8.4286 12.3830 12.3830 12.5474 12.5474 k = 0.4811-0.2778 0.3928 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3955 -42.3955 -8.6320 -8.6320 -0.0149 -0.0149 0.7717 0.7717 0.9403 0.9403 5.2583 5.2583 8.4309 8.4309 12.4509 12.4509 12.6237 12.6237 k = 0.4906-0.2832 0.4005 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3955 -42.3955 -8.6306 -8.6306 -0.0186 -0.0186 0.7689 0.7689 0.9374 0.9374 5.2511 5.2511 8.4324 8.4324 12.4947 12.4947 12.6738 12.6738 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3956 -42.3956 -8.6301 -8.6301 -0.0198 -0.0198 0.7680 0.7680 0.9364 0.9364 5.2488 5.2488 8.4328 8.4328 12.5100 12.5100 12.6914 12.6914 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3956 -42.3956 -8.6301 -8.6301 -0.0198 -0.0198 0.7680 0.7680 0.9364 0.9364 5.2488 5.2488 8.4328 8.4328 12.5100 12.5100 12.6914 12.6914 k = 0.5000-0.2780 0.4158 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3956 -42.3956 -8.6301 -8.6301 -0.0192 -0.0192 0.7670 0.7670 0.9353 0.9353 5.2533 5.2533 8.4357 8.4357 12.5013 12.5013 12.6829 12.6829 k = 0.5000-0.2673 0.4234 ( 6440 PWs) bands (ev): -42.4034 -42.4034 -42.3956 -42.3956 -8.6300 -8.6300 -0.0176 -0.0176 0.7640 0.7640 0.9320 0.9320 5.2669 5.2669 8.4443 8.4443 12.4701 12.4701 12.6637 12.6637 k = 0.5000-0.2566 0.4309 ( 6444 PWs) bands (ev): -42.4034 -42.4034 -42.3956 -42.3956 -8.6299 -8.6299 -0.0149 -0.0149 0.7591 0.7591 0.9266 0.9266 5.2895 5.2895 8.4586 8.4586 12.4066 12.4066 12.6474 12.6474 k = 0.5000-0.2459 0.4385 ( 6442 PWs) bands (ev): -42.4034 -42.4034 -42.3957 -42.3957 -8.6298 -8.6298 -0.0110 -0.0110 0.7524 0.7524 0.9191 0.9191 5.3210 5.3210 8.4786 8.4786 12.3089 12.3089 12.6407 12.6407 k = 0.5000-0.2352 0.4460 ( 6446 PWs) bands (ev): -42.4033 -42.4033 -42.3957 -42.3957 -8.6296 -8.6296 -0.0061 -0.0061 0.7438 0.7438 0.9097 0.9097 5.3611 5.3611 8.5042 8.5042 12.1839 12.1839 12.6419 12.6419 k = 0.5000-0.2245 0.4536 ( 6442 PWs) bands (ev): -42.4032 -42.4032 -42.3958 -42.3958 -8.6293 -8.6293 -0.0002 -0.0002 0.7336 0.7336 0.8985 0.8985 5.4096 5.4096 8.5355 8.5355 12.0387 12.0387 12.6482 12.6482 k = 0.5000-0.2138 0.4612 ( 6446 PWs) bands (ev): -42.4031 -42.4031 -42.3959 -42.3959 -8.6290 -8.6290 0.0068 0.0068 0.7219 0.7219 0.8856 0.8856 5.4663 5.4663 8.5722 8.5722 11.8790 11.8790 12.6576 12.6576 k = 0.5000-0.2031 0.4687 ( 6452 PWs) bands (ev): -42.4031 -42.4031 -42.3960 -42.3960 -8.6287 -8.6287 0.0149 0.0149 0.7088 0.7088 0.8713 0.8713 5.5309 5.5309 8.6144 8.6144 11.7085 11.7085 12.6682 12.6682 k = 0.5000-0.1925 0.4763 ( 6460 PWs) bands (ev): -42.4030 -42.4030 -42.3961 -42.3961 -8.6284 -8.6284 0.0239 0.0239 0.6946 0.6946 0.8556 0.8556 5.6030 5.6030 8.6620 8.6620 11.5304 11.5304 12.6741 12.6741 k = 0.5000-0.1818 0.4838 ( 6464 PWs) bands (ev): -42.4028 -42.4028 -42.3962 -42.3962 -8.6280 -8.6280 0.0338 0.0338 0.6794 0.6794 0.8388 0.8388 5.6823 5.6823 8.7148 8.7148 11.3469 11.3469 12.6420 12.6420 k = 0.5000-0.1711 0.4914 ( 6464 PWs) bands (ev): -42.4027 -42.4027 -42.3964 -42.3964 -8.6276 -8.6276 0.0447 0.0447 0.6635 0.6635 0.8209 0.8209 5.7684 5.7684 8.7728 8.7728 11.1596 11.1596 12.5325 12.5325 k = 0.5000-0.1604 0.4990 ( 6468 PWs) bands (ev): -42.4026 -42.4026 -42.3965 -42.3965 -8.6272 -8.6272 0.0565 0.0565 0.6470 0.6470 0.8023 0.8023 5.8610 5.8610 8.8359 8.8359 10.9700 10.9700 12.3975 12.3975 k = 0.5000-0.1497 0.5065 ( 6472 PWs) bands (ev): -42.4024 -42.4024 -42.3967 -42.3967 -8.6268 -8.6268 0.0690 0.0690 0.6302 0.6302 0.7829 0.7829 5.9597 5.9597 8.9039 8.9039 10.7791 10.7791 12.2563 12.2563 k = 0.5000-0.1390 0.5141 ( 6476 PWs) bands (ev): -42.4022 -42.4022 -42.3968 -42.3968 -8.6264 -8.6264 0.0823 0.0823 0.6133 0.6133 0.7631 0.7631 6.0640 6.0640 8.9768 8.9768 10.5879 10.5879 12.1127 12.1127 k = 0.5000-0.1283 0.5217 ( 6488 PWs) bands (ev): -42.4021 -42.4021 -42.3970 -42.3970 -8.6259 -8.6259 0.0963 0.0963 0.5965 0.5965 0.7430 0.7430 6.1735 6.1735 9.0543 9.0543 10.3972 10.3972 11.9679 11.9679 k = 0.5000-0.1176 0.5292 ( 6480 PWs) bands (ev): -42.4019 -42.4019 -42.3972 -42.3972 -8.6255 -8.6255 0.1109 0.1109 0.5800 0.5800 0.7227 0.7227 6.2877 6.2877 9.1365 9.1365 10.2079 10.2079 11.8228 11.8228 k = 0.5000-0.1069 0.5368 ( 6466 PWs) bands (ev): -42.4017 -42.4017 -42.3974 -42.3974 -8.6251 -8.6251 0.1259 0.1259 0.5640 0.5640 0.7026 0.7026 6.4060 6.4060 9.2232 9.2232 10.0207 10.0207 11.6778 11.6778 k = 0.5000-0.0962 0.5443 ( 6470 PWs) bands (ev): -42.4015 -42.4015 -42.3976 -42.3976 -8.6248 -8.6248 0.1412 0.1412 0.5486 0.5486 0.6827 0.6827 6.5277 6.5277 9.3141 9.3141 9.8364 9.8364 11.5335 11.5335 k = 0.5000-0.0855 0.5519 ( 6472 PWs) bands (ev): -42.4013 -42.4013 -42.3978 -42.3978 -8.6244 -8.6244 0.1567 0.1567 0.5339 0.5339 0.6635 0.6635 6.6521 6.6521 9.4089 9.4089 9.6563 9.6563 11.3900 11.3900 k = 0.5000-0.0748 0.5595 ( 6474 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6241 -8.6241 0.1721 0.1721 0.5200 0.5200 0.6452 0.6452 6.7780 6.7780 9.4737 9.4737 9.5153 9.5153 11.2478 11.2478 k = 0.5000-0.0642 0.5670 ( 6470 PWs) bands (ev): -42.4009 -42.4009 -42.3982 -42.3982 -8.6238 -8.6238 0.1871 0.1871 0.5072 0.5072 0.6282 0.6282 6.9039 6.9039 9.3101 9.3101 9.6131 9.6131 11.1072 11.1072 k = 0.5000-0.0535 0.5746 ( 6470 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6236 -8.6236 0.2014 0.2014 0.4954 0.4954 0.6128 0.6128 7.0276 7.0276 9.1502 9.1502 9.7198 9.7198 10.9683 10.9683 k = 0.5000-0.0428 0.5821 ( 6462 PWs) bands (ev): -42.4004 -42.4004 -42.3986 -42.3986 -8.6234 -8.6234 0.2145 0.2145 0.4849 0.4849 0.5995 0.5995 7.1459 7.1459 9.0022 9.0022 9.8305 9.8305 10.8314 10.8314 k = 0.5000-0.0321 0.5897 ( 6462 PWs) bands (ev): -42.4002 -42.4002 -42.3988 -42.3988 -8.6232 -8.6232 0.2258 0.2258 0.4760 0.4760 0.5886 0.5886 7.2536 7.2536 8.8712 8.8712 9.9447 9.9447 10.6968 10.6968 k = 0.5000-0.0214 0.5973 ( 6454 PWs) bands (ev): -42.4000 -42.4000 -42.3991 -42.3991 -8.6231 -8.6231 0.2346 0.2346 0.4691 0.4691 0.5806 0.5806 7.3431 7.3431 8.7651 8.7651 10.0622 10.0622 10.5647 10.5647 k = 0.5000-0.0107 0.6048 ( 6476 PWs) bands (ev): -42.3998 -42.3998 -42.3993 -42.3993 -8.6230 -8.6230 0.2403 0.2403 0.4647 0.4647 0.5757 0.5757 7.4041 7.4041 8.6941 8.6941 10.1826 10.1826 10.4354 10.4354 k = 0.5000 0.0000 0.6124 ( 6476 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6230 -8.6230 0.2422 0.2422 0.4632 0.4632 0.5741 0.5741 7.4260 7.4260 8.6689 8.6689 10.2923 10.2923 10.3229 10.3229 k = 0.5000 0.0000 0.6124 ( 6476 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6230 -8.6230 0.2422 0.2422 0.4632 0.4632 0.5741 0.5741 7.4260 7.4260 8.6689 8.6689 10.2923 10.2923 10.3229 10.3229 k = 0.4934 0.0114 0.6124 ( 6476 PWs) bands (ev): -42.3997 -42.3997 -42.3994 -42.3994 -8.6231 -8.6231 0.2398 0.2398 0.4596 0.4596 0.5818 0.5818 7.4149 7.4149 8.6804 8.6804 10.2215 10.2215 10.3985 10.3985 k = 0.4868 0.0228 0.6124 ( 6463 PWs) bands (ev): -42.3998 -42.3998 -42.3992 -42.3992 -8.6234 -8.6234 0.2334 0.2334 0.4491 0.4491 0.6036 0.6036 7.3825 7.3825 8.7145 8.7145 10.1461 10.1461 10.4884 10.4884 k = 0.4803 0.0342 0.6124 ( 6471 PWs) bands (ev): -42.4000 -42.4000 -42.3991 -42.3991 -8.6239 -8.6239 0.2245 0.2245 0.4345 0.4345 0.6350 0.6350 7.3315 7.3315 8.7693 8.7693 10.0785 10.0785 10.5795 10.5795 k = 0.4737 0.0456 0.6124 ( 6479 PWs) bands (ev): -42.4001 -42.4001 -42.3989 -42.3989 -8.6245 -8.6245 0.2142 0.2142 0.4184 0.4184 0.6721 0.6721 7.2659 7.2659 8.8410 8.8410 10.0188 10.0188 10.6714 10.6714 k = 0.4671 0.0570 0.6124 ( 6473 PWs) bands (ev): -42.4003 -42.4003 -42.3988 -42.3988 -8.6253 -8.6253 0.2031 0.2031 0.4021 0.4021 0.7125 0.7125 7.1902 7.1902 8.9258 8.9258 9.9671 9.9671 10.7640 10.7640 k = 0.4605 0.0684 0.6124 ( 6479 PWs) bands (ev): -42.4004 -42.4004 -42.3987 -42.3987 -8.6261 -8.6261 0.1917 0.1917 0.3863 0.3863 0.7548 0.7548 7.1082 7.1082 9.0198 9.0198 9.9237 9.9237 10.8571 10.8571 k = 0.4539 0.0798 0.6124 ( 6481 PWs) bands (ev): -42.4005 -42.4005 -42.3986 -42.3986 -8.6270 -8.6270 0.1804 0.1804 0.3713 0.3713 0.7977 0.7977 7.0230 7.0230 9.1194 9.1194 9.8895 9.8895 10.9507 10.9507 k = 0.4474 0.0912 0.6124 ( 6481 PWs) bands (ev): -42.4006 -42.4006 -42.3985 -42.3985 -8.6279 -8.6279 0.1695 0.1695 0.3573 0.3573 0.8406 0.8406 6.9373 6.9373 9.2200 9.2200 9.8665 9.8665 11.0448 11.0448 k = 0.4408 0.1026 0.6124 ( 6475 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6289 -8.6289 0.1590 0.1590 0.3445 0.3445 0.8825 0.8825 6.8531 6.8531 9.3160 9.3160 9.8590 9.8590 11.1390 11.1390 k = 0.4342 0.1140 0.6124 ( 6471 PWs) bands (ev): -42.4008 -42.4008 -42.3983 -42.3983 -8.6298 -8.6298 0.1493 0.1493 0.3328 0.3328 0.9230 0.9230 6.7723 6.7723 9.3988 9.3988 9.8736 9.8736 11.2335 11.2335 k = 0.4276 0.1253 0.6124 ( 6469 PWs) bands (ev): -42.4009 -42.4009 -42.3982 -42.3982 -8.6307 -8.6307 0.1402 0.1402 0.3223 0.3223 0.9612 0.9612 6.6963 6.6963 9.4596 9.4596 9.9184 9.9184 11.3279 11.3279 k = 0.4211 0.1367 0.6124 ( 6467 PWs) bands (ev): -42.4010 -42.4010 -42.3981 -42.3981 -8.6315 -8.6315 0.1321 0.1321 0.3131 0.3131 0.9966 0.9966 6.6264 6.6264 9.4954 9.4954 9.9950 9.9950 11.4221 11.4221 k = 0.4145 0.1481 0.6124 ( 6471 PWs) bands (ev): -42.4010 -42.4010 -42.3981 -42.3981 -8.6323 -8.6323 0.1249 0.1249 0.3051 0.3051 1.0287 1.0287 6.5636 6.5636 9.5119 9.5119 10.0967 10.0967 11.5156 11.5156 k = 0.4079 0.1595 0.6124 ( 6463 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6329 -8.6329 0.1187 0.1187 0.2984 0.2984 1.0569 1.0569 6.5088 6.5088 9.5174 9.5174 10.2140 10.2140 11.6053 11.6053 k = 0.4013 0.1709 0.6124 ( 6466 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6335 -8.6335 0.1135 0.1135 0.2929 0.2929 1.0807 1.0807 6.4629 6.4629 9.5175 9.5175 10.3396 10.3396 11.6232 11.6232 k = 0.3947 0.1823 0.6124 ( 6479 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6340 -8.6340 0.1095 0.1095 0.2886 0.2886 1.0997 1.0997 6.4265 6.4265 9.5156 9.5156 10.4673 10.4673 11.4944 11.4944 k = 0.3882 0.1937 0.6124 ( 6467 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6343 -8.6343 0.1066 0.1066 0.2855 0.2855 1.1135 1.1135 6.4001 6.4001 9.5134 9.5134 10.5896 10.5896 11.3649 11.3649 k = 0.3816 0.2051 0.6124 ( 6463 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6345 -8.6345 0.1048 0.1048 0.2837 0.2837 1.1219 1.1219 6.3842 6.3842 9.5118 9.5118 10.6906 10.6906 11.2593 11.2593 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.3683 0.2126 0.6014 ( 6475 PWs) bands (ev): -42.4010 -42.4010 -42.3981 -42.3981 -8.6365 -8.6365 0.0872 0.0872 0.2838 0.2838 1.1517 1.1517 6.4621 6.4621 9.6040 9.6040 10.6516 10.6516 11.1189 11.1189 k = 0.3616 0.2088 0.5905 ( 6475 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6388 -8.6388 0.0638 0.0638 0.2943 0.2943 1.1797 1.1797 6.5444 6.5444 9.6780 9.6780 10.5970 10.5970 11.0257 11.0257 k = 0.3549 0.2049 0.5796 ( 6467 PWs) bands (ev): -42.4004 -42.4004 -42.3987 -42.3987 -8.6415 -8.6415 0.0377 0.0377 0.3112 0.3112 1.2088 1.2088 6.6255 6.6255 9.7191 9.7191 10.5845 10.5845 10.9348 10.9348 k = 0.3482 0.2010 0.5686 ( 6467 PWs) bands (ev): -42.4002 -42.4002 -42.3989 -42.3989 -8.6446 -8.6446 0.0111 0.0111 0.3325 0.3325 1.2388 1.2388 6.7055 6.7055 9.7176 9.7176 10.6240 10.6240 10.8464 10.8464 k = 0.3415 0.1972 0.5577 ( 6451 PWs) bands (ev): -42.3999 -42.3999 -42.3992 -42.3992 -8.6481 -8.6481 -0.0143 -0.0143 0.3568 0.3568 1.2696 1.2696 6.7842 6.7842 9.6764 9.6764 10.7121 10.7121 10.7609 10.7609 k = 0.3348 0.1933 0.5468 ( 6459 PWs) bands (ev): -42.3996 -42.3996 -42.3995 -42.3995 -8.6521 -8.6521 -0.0378 -0.0378 0.3834 0.3834 1.3013 1.3013 6.8616 6.8616 9.6074 9.6074 10.6784 10.6784 10.8370 10.8370 k = 0.3281 0.1894 0.5358 ( 6459 PWs) bands (ev): -42.3998 -42.3998 -42.3993 -42.3993 -8.6566 -8.6566 -0.0587 -0.0587 0.4120 0.4120 1.3336 1.3336 6.9377 6.9377 9.5216 9.5216 10.5991 10.5991 10.9871 10.9871 k = 0.3214 0.1856 0.5249 ( 6457 PWs) bands (ev): -42.4001 -42.4001 -42.3990 -42.3990 -8.6616 -8.6616 -0.0767 -0.0767 0.4422 0.4422 1.3665 1.3665 7.0125 7.0125 9.4265 9.4265 10.5233 10.5233 11.0767 11.0767 k = 0.3147 0.1817 0.5140 ( 6459 PWs) bands (ev): -42.4004 -42.4004 -42.3988 -42.3988 -8.6672 -8.6672 -0.0915 -0.0915 0.4740 0.4740 1.3999 1.3999 7.0860 7.0860 9.3264 9.3264 10.4512 10.4512 10.9507 10.9507 k = 0.3080 0.1778 0.5030 ( 6463 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6732 -8.6732 -0.1028 -0.1028 0.5072 0.5072 1.4337 1.4337 7.1582 7.1582 9.2239 9.2239 10.3829 10.3829 10.8267 10.8267 k = 0.3013 0.1740 0.4921 ( 6463 PWs) bands (ev): -42.4011 -42.4011 -42.3981 -42.3981 -8.6798 -8.6798 -0.1106 -0.1106 0.5417 0.5417 1.4679 1.4679 7.2291 7.2291 9.1206 9.1206 10.3186 10.3186 10.7047 10.7047 k = 0.2946 0.1701 0.4811 ( 6455 PWs) bands (ev): -42.4014 -42.4014 -42.3978 -42.3978 -8.6869 -8.6869 -0.1146 -0.1146 0.5775 0.5775 1.5022 1.5022 7.2986 7.2986 9.0176 9.0176 10.2585 10.2585 10.5849 10.5849 k = 0.2879 0.1662 0.4702 ( 6439 PWs) bands (ev): -42.4017 -42.4017 -42.3975 -42.3975 -8.6946 -8.6946 -0.1148 -0.1148 0.6145 0.6145 1.5368 1.5368 7.3666 7.3666 8.9158 8.9158 10.2028 10.2028 10.4674 10.4674 k = 0.2812 0.1624 0.4593 ( 6451 PWs) bands (ev): -42.4020 -42.4020 -42.3972 -42.3972 -8.7028 -8.7028 -0.1110 -0.1110 0.6527 0.6527 1.5713 1.5713 7.4328 7.4328 8.8158 8.8158 10.1515 10.1515 10.3521 10.3521 k = 0.2746 0.1585 0.4483 ( 6447 PWs) bands (ev): -42.4024 -42.4024 -42.3969 -42.3969 -8.7115 -8.7115 -0.1033 -0.1033 0.6920 0.6920 1.6059 1.6059 7.4968 7.4968 8.7183 8.7183 10.1049 10.1049 10.2391 10.2391 k = 0.2679 0.1546 0.4374 ( 6451 PWs) bands (ev): -42.4027 -42.4027 -42.3966 -42.3966 -8.7207 -8.7207 -0.0916 -0.0916 0.7324 0.7324 1.6402 1.6402 7.5580 7.5580 8.6241 8.6241 10.0630 10.0630 10.1285 10.1285 k = 0.2612 0.1508 0.4265 ( 6449 PWs) bands (ev): -42.4030 -42.4030 -42.3962 -42.3962 -8.7305 -8.7305 -0.0759 -0.0759 0.7738 0.7738 1.6743 1.6743 7.6155 7.6155 8.5343 8.5343 10.0204 10.0204 10.0259 10.0259 k = 0.2545 0.1469 0.4155 ( 6447 PWs) bands (ev): -42.4034 -42.4034 -42.3959 -42.3959 -8.7407 -8.7407 -0.0561 -0.0561 0.8162 0.8162 1.7081 1.7081 7.6675 7.6675 8.4506 8.4506 9.9146 9.9146 9.9935 9.9935 k = 0.2478 0.1430 0.4046 ( 6447 PWs) bands (ev): -42.4037 -42.4037 -42.3956 -42.3956 -8.7513 -8.7513 -0.0323 -0.0323 0.8596 0.8596 1.7415 1.7415 7.7115 7.7115 8.3757 8.3757 9.8114 9.8114 9.9653 9.9653 k = 0.2411 0.1392 0.3937 ( 6455 PWs) bands (ev): -42.4041 -42.4041 -42.3953 -42.3953 -8.7624 -8.7624 -0.0045 -0.0045 0.9038 0.9038 1.7743 1.7743 7.7429 7.7429 8.3139 8.3139 9.7107 9.7107 9.9379 9.9379 k = 0.2344 0.1353 0.3827 ( 6447 PWs) bands (ev): -42.4044 -42.4044 -42.3949 -42.3949 -8.7738 -8.7738 0.0273 0.0273 0.9489 0.9489 1.8066 1.8066 7.7562 7.7562 8.2708 8.2708 9.6125 9.6125 9.8862 9.8862 k = 0.2277 0.1315 0.3718 ( 6443 PWs) bands (ev): -42.4048 -42.4048 -42.3946 -42.3946 -8.7857 -8.7857 0.0631 0.0631 0.9948 0.9948 1.8381 1.8381 7.7462 7.7462 8.2511 8.2511 9.5170 9.5170 9.8020 9.8020 k = 0.2210 0.1276 0.3609 ( 6459 PWs) bands (ev): -42.4051 -42.4051 -42.3943 -42.3943 -8.7978 -8.7978 0.1027 0.1027 1.0415 1.0415 1.8689 1.8689 7.7131 7.7131 8.2547 8.2547 9.4240 9.4240 9.7129 9.7129 k = 0.2143 0.1237 0.3499 ( 6463 PWs) bands (ev): -42.4055 -42.4055 -42.3940 -42.3940 -8.8102 -8.8102 0.1462 0.1462 1.0887 1.0887 1.8989 1.8989 7.6621 7.6621 8.2759 8.2759 9.3336 9.3336 9.6238 9.6238 k = 0.2076 0.1199 0.3390 ( 6455 PWs) bands (ev): -42.4058 -42.4058 -42.3937 -42.3937 -8.8229 -8.8229 0.1935 0.1935 1.1366 1.1366 1.9280 1.9280 7.5996 7.5996 8.3080 8.3080 9.2458 9.2458 9.5357 9.5357 k = 0.2009 0.1160 0.3281 ( 6439 PWs) bands (ev): -42.4061 -42.4061 -42.3934 -42.3934 -8.8358 -8.8358 0.2444 0.2444 1.1850 1.1850 1.9562 1.9562 7.5305 7.5305 8.3456 8.3456 9.1608 9.1608 9.4488 9.4488 k = 0.1942 0.1121 0.3171 ( 6437 PWs) bands (ev): -42.4064 -42.4064 -42.3931 -42.3931 -8.8488 -8.8488 0.2989 0.2989 1.2339 1.2339 1.9834 1.9834 7.4578 7.4578 8.3852 8.3852 9.0784 9.0784 9.3633 9.3633 k = 0.1875 0.1083 0.3062 ( 6441 PWs) bands (ev): -42.4068 -42.4068 -42.3928 -42.3928 -8.8619 -8.8619 0.3568 0.3568 1.2831 1.2831 2.0095 2.0095 7.3832 7.3832 8.4245 8.4245 8.9986 8.9986 9.2792 9.2792 k = 0.1808 0.1044 0.2953 ( 6439 PWs) bands (ev): -42.4071 -42.4071 -42.3925 -42.3925 -8.8752 -8.8752 0.4181 0.4181 1.3326 1.3326 2.0347 2.0347 7.3077 7.3077 8.4619 8.4619 8.9216 8.9216 9.1967 9.1967 k = 0.1741 0.1005 0.2843 ( 6431 PWs) bands (ev): -42.4074 -42.4074 -42.3922 -42.3922 -8.8884 -8.8884 0.4825 0.4825 1.3822 1.3822 2.0588 2.0588 7.2320 7.2320 8.4958 8.4958 8.8473 8.8473 9.1158 9.1158 k = 0.1674 0.0967 0.2734 ( 6425 PWs) bands (ev): -42.4077 -42.4077 -42.3919 -42.3919 -8.9016 -8.9016 0.5499 0.5499 1.4319 1.4319 2.0818 2.0818 7.1564 7.1564 8.5253 8.5253 8.7757 8.7757 9.0366 9.0366 k = 0.1607 0.0928 0.2624 ( 6439 PWs) bands (ev): -42.4080 -42.4080 -42.3916 -42.3916 -8.9147 -8.9147 0.6202 0.6202 1.4816 1.4816 2.1038 2.1038 7.0811 7.0811 8.5493 8.5493 8.7069 8.7069 8.9593 8.9593 k = 0.1540 0.0889 0.2515 ( 6447 PWs) bands (ev): -42.4083 -42.4083 -42.3914 -42.3914 -8.9277 -8.9277 0.6931 0.6931 1.5311 1.5311 2.1247 2.1247 7.0063 7.0063 8.5667 8.5667 8.6408 8.6408 8.8838 8.8838 k = 0.1473 0.0851 0.2406 ( 6447 PWs) bands (ev): -42.4086 -42.4086 -42.3911 -42.3911 -8.9405 -8.9405 0.7684 0.7684 1.5803 1.5803 2.1447 2.1447 6.9318 6.9318 8.5769 8.5769 8.5774 8.5774 8.8104 8.8104 k = 0.1406 0.0812 0.2296 ( 6449 PWs) bands (ev): -42.4089 -42.4089 -42.3909 -42.3909 -8.9531 -8.9531 0.8459 0.8459 1.6291 1.6291 2.1636 2.1636 6.8578 6.8578 8.5169 8.5169 8.5788 8.5788 8.7394 8.7394 k = 0.1339 0.0773 0.2187 ( 6449 PWs) bands (ev): -42.4091 -42.4091 -42.3906 -42.3906 -8.9655 -8.9655 0.9252 0.9252 1.6773 1.6773 2.1817 2.1817 6.7841 6.7841 8.4591 8.4591 8.5718 8.5718 8.6713 8.6713 k = 0.1272 0.0735 0.2078 ( 6433 PWs) bands (ev): -42.4094 -42.4094 -42.3904 -42.3904 -8.9775 -8.9775 1.0061 1.0061 1.7249 1.7249 2.1989 2.1989 6.7108 6.7108 8.4040 8.4040 8.5535 8.5535 8.6081 8.6081 k = 0.1205 0.0696 0.1968 ( 6445 PWs) bands (ev): -42.4097 -42.4097 -42.3902 -42.3902 -8.9892 -8.9892 1.0882 1.0882 1.7718 1.7718 2.2152 2.2152 6.6378 6.6378 8.3518 8.3518 8.5171 8.5171 8.5573 8.5573 k = 0.1138 0.0657 0.1859 ( 6445 PWs) bands (ev): -42.4099 -42.4099 -42.3900 -42.3900 -9.0005 -9.0005 1.1710 1.1710 1.8177 1.8177 2.2309 2.2309 6.5650 6.5650 8.3023 8.3023 8.4630 8.4630 8.5187 8.5187 k = 0.1071 0.0619 0.1750 ( 6449 PWs) bands (ev): -42.4101 -42.4101 -42.3898 -42.3898 -9.0114 -9.0114 1.2540 1.2540 1.8626 1.8626 2.2459 2.2459 6.4925 6.4925 8.2557 8.2557 8.4053 8.4053 8.4794 8.4794 k = 0.1004 0.0580 0.1640 ( 6437 PWs) bands (ev): -42.4103 -42.4103 -42.3896 -42.3896 -9.0218 -9.0218 1.3368 1.3368 1.9065 1.9065 2.2604 2.2604 6.4202 6.4202 8.2118 8.2118 8.3486 8.3486 8.4359 8.4359 k = 0.0938 0.0541 0.1531 ( 6435 PWs) bands (ev): -42.4105 -42.4105 -42.3894 -42.3894 -9.0317 -9.0317 1.4186 1.4186 1.9494 1.9494 2.2744 2.2744 6.3482 6.3482 8.1708 8.1708 8.2941 8.2941 8.3883 8.3883 k = 0.0871 0.0503 0.1422 ( 6435 PWs) bands (ev): -42.4107 -42.4107 -42.3892 -42.3892 -9.0411 -9.0411 1.4986 1.4986 1.9912 1.9912 2.2880 2.2880 6.2768 6.2768 8.1326 8.1326 8.2423 8.2423 8.3377 8.3377 k = 0.0804 0.0464 0.1312 ( 6431 PWs) bands (ev): -42.4109 -42.4109 -42.3891 -42.3891 -9.0499 -9.0499 1.5759 1.5759 2.0321 2.0321 2.3013 2.3013 6.2061 6.2061 8.0972 8.0972 8.1934 8.1934 8.2855 8.2855 k = 0.0737 0.0425 0.1203 ( 6421 PWs) bands (ev): -42.4111 -42.4111 -42.3889 -42.3889 -9.0582 -9.0582 1.6494 1.6494 2.0724 2.0724 2.3143 2.3143 6.1365 6.1365 8.0646 8.0646 8.1476 8.1476 8.2329 8.2329 k = 0.0670 0.0387 0.1094 ( 6417 PWs) bands (ev): -42.4112 -42.4112 -42.3888 -42.3888 -9.0658 -9.0658 1.7181 1.7181 2.1124 2.1124 2.3270 2.3270 6.0685 6.0685 8.0348 8.0348 8.1051 8.1051 8.1812 8.1812 k = 0.0603 0.0348 0.0984 ( 6421 PWs) bands (ev): -42.4114 -42.4114 -42.3887 -42.3887 -9.0727 -9.0727 1.7807 1.7807 2.1522 2.1522 2.3393 2.3393 6.0027 6.0027 8.0079 8.0079 8.0661 8.0661 8.1315 8.1315 k = 0.0536 0.0309 0.0875 ( 6417 PWs) bands (ev): -42.4115 -42.4115 -42.3885 -42.3885 -9.0790 -9.0790 1.8361 1.8361 2.1921 2.1921 2.3512 2.3512 5.9399 5.9399 7.9838 7.9838 8.0307 8.0307 8.0849 8.0849 k = 0.0469 0.0271 0.0765 ( 6425 PWs) bands (ev): -42.4116 -42.4116 -42.3884 -42.3884 -9.0846 -9.0846 1.8837 1.8837 2.2317 2.2317 2.3624 2.3624 5.8809 5.8809 7.9625 7.9625 7.9991 7.9991 8.0421 8.0421 k = 0.0402 0.0232 0.0656 ( 6419 PWs) bands (ev): -42.4117 -42.4117 -42.3884 -42.3884 -9.0895 -9.0895 1.9232 1.9232 2.2705 2.2705 2.3728 2.3728 5.8266 5.8266 7.9441 7.9441 7.9714 7.9714 8.0038 8.0038 k = 0.0335 0.0193 0.0547 ( 6409 PWs) bands (ev): -42.4118 -42.4118 -42.3883 -42.3883 -9.0936 -9.0936 1.9550 1.9550 2.3070 2.3070 2.3822 2.3822 5.7782 5.7782 7.9284 7.9284 7.9477 7.9477 7.9707 7.9707 k = 0.0268 0.0155 0.0437 ( 6399 PWs) bands (ev): -42.4118 -42.4118 -42.3882 -42.3882 -9.0971 -9.0971 1.9796 1.9796 2.3399 2.3399 2.3903 2.3903 5.7367 5.7367 7.9157 7.9157 7.9281 7.9281 7.9431 7.9431 k = 0.0201 0.0116 0.0328 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3882 -42.3882 -9.0997 -9.0997 1.9977 1.9977 2.3675 2.3675 2.3969 2.3969 5.7032 5.7032 7.9057 7.9057 7.9128 7.9128 7.9213 7.9213 k = 0.0134 0.0077 0.0219 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1017 -9.1017 2.0102 2.0102 2.3883 2.3883 2.4017 2.4017 5.6785 5.6785 7.8986 7.8986 7.9018 7.9018 7.9056 7.9056 k = 0.0067 0.0039 0.0109 ( 6399 PWs) bands (ev): -42.4120 -42.4120 -42.3881 -42.3881 -9.1028 -9.1028 2.0174 2.0174 2.4013 2.4013 2.4047 2.4047 5.6633 5.6633 7.8944 7.8944 7.8952 7.8952 7.8961 7.8961 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1032 -9.1032 2.0198 2.0198 2.4057 2.4057 2.4057 2.4057 5.6582 5.6582 7.8927 7.8927 7.8931 7.8931 7.8931 7.8931 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1032 -9.1032 2.0198 2.0198 2.4057 2.4057 2.4057 2.4057 5.6582 5.6582 7.8927 7.8927 7.8931 7.8931 7.8931 7.8931 k = 0.0109 0.0063 0.0044 ( 6399 PWs) bands (ev): -42.4120 -42.4120 -42.3881 -42.3881 -9.1028 -9.1028 2.0175 2.0175 2.4011 2.4011 2.4049 2.4049 5.6633 5.6633 7.8948 7.8948 7.8951 7.8951 7.8957 7.8957 k = 0.0217 0.0126 0.0089 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3881 -42.3881 -9.1017 -9.1017 2.0102 2.0102 2.3878 2.3878 2.4025 2.4025 5.6782 5.6782 7.9006 7.9006 7.9011 7.9011 7.9040 7.9040 k = 0.0326 0.0188 0.0133 ( 6399 PWs) bands (ev): -42.4119 -42.4119 -42.3882 -42.3882 -9.0998 -9.0998 1.9977 1.9977 2.3666 2.3666 2.3986 2.3986 5.7025 5.7025 7.9102 7.9102 7.9110 7.9110 7.9179 7.9179 k = 0.0435 0.0251 0.0177 ( 6399 PWs) bands (ev): -42.4118 -42.4118 -42.3882 -42.3882 -9.0971 -9.0971 1.9792 1.9792 2.3390 2.3390 2.3932 2.3932 5.7355 5.7355 7.9236 7.9236 7.9247 7.9247 7.9373 7.9373 k = 0.0543 0.0314 0.0222 ( 6405 PWs) bands (ev): -42.4118 -42.4118 -42.3883 -42.3883 -9.0938 -9.0938 1.9535 1.9535 2.3071 2.3071 2.3863 2.3863 5.7762 5.7762 7.9404 7.9404 7.9420 7.9420 7.9624 7.9624 k = 0.0652 0.0377 0.0266 ( 6420 PWs) bands (ev): -42.4117 -42.4117 -42.3884 -42.3884 -9.0897 -9.0897 1.9196 1.9196 2.2730 2.2730 2.3780 2.3780 5.8233 5.8233 7.9607 7.9607 7.9629 7.9629 7.9929 7.9929 k = 0.0761 0.0439 0.0311 ( 6420 PWs) bands (ev): -42.4116 -42.4116 -42.3884 -42.3884 -9.0848 -9.0848 1.8764 1.8764 2.2390 2.2390 2.3684 2.3684 5.8758 5.8758 7.9840 7.9840 7.9869 7.9869 8.0290 8.0290 k = 0.0870 0.0502 0.0355 ( 6417 PWs) bands (ev): -42.4115 -42.4115 -42.3885 -42.3885 -9.0793 -9.0793 1.8235 1.8235 2.2066 2.2066 2.3575 2.3575 5.9326 5.9326 8.0103 8.0103 8.0139 8.0139 8.0706 8.0706 k = 0.0978 0.0565 0.0399 ( 6432 PWs) bands (ev): -42.4114 -42.4114 -42.3887 -42.3887 -9.0731 -9.0731 1.7611 1.7611 2.1767 2.1767 2.3454 2.3454 5.9924 5.9924 8.0391 8.0391 8.0434 8.0434 8.1175 8.1175 k = 0.1087 0.0628 0.0444 ( 6432 PWs) bands (ev): -42.4112 -42.4112 -42.3888 -42.3888 -9.0663 -9.0663 1.6903 1.6903 2.1493 2.1493 2.3322 2.3322 6.0543 6.0543 8.0700 8.0700 8.0751 8.0751 8.1697 8.1697 k = 0.1196 0.0690 0.0488 ( 6420 PWs) bands (ev): -42.4111 -42.4111 -42.3889 -42.3889 -9.0588 -9.0588 1.6125 1.6125 2.1241 2.1241 2.3181 2.3181 6.1174 6.1174 8.1027 8.1027 8.1086 8.1086 8.2270 8.2270 k = 0.1304 0.0753 0.0532 ( 6417 PWs) bands (ev): -42.4109 -42.4109 -42.3890 -42.3890 -9.0507 -9.0507 1.5290 1.5290 2.1006 2.1006 2.3030 2.3030 6.1808 6.1808 8.1366 8.1366 8.1433 8.1433 8.2890 8.2890 k = 0.1413 0.0816 0.0577 ( 6417 PWs) bands (ev): -42.4107 -42.4107 -42.3892 -42.3892 -9.0420 -9.0420 1.4412 1.4412 2.0783 2.0783 2.2872 2.2872 6.2441 6.2441 8.1713 8.1713 8.1788 8.1788 8.3554 8.3554 k = 0.1522 0.0879 0.0621 ( 6429 PWs) bands (ev): -42.4105 -42.4105 -42.3894 -42.3894 -9.0328 -9.0328 1.3503 1.3503 2.0568 2.0568 2.2706 2.2706 6.3066 6.3066 8.2062 8.2062 8.2144 8.2144 8.4260 8.4260 k = 0.1630 0.0941 0.0666 ( 6429 PWs) bands (ev): -42.4103 -42.4103 -42.3896 -42.3896 -9.0230 -9.0230 1.2571 1.2571 2.0359 2.0359 2.2535 2.2535 6.3679 6.3679 8.2407 8.2407 8.2495 8.2495 8.5001 8.5001 k = 0.1739 0.1004 0.0710 ( 6453 PWs) bands (ev): -42.4101 -42.4101 -42.3898 -42.3898 -9.0128 -9.0128 1.1624 1.1624 2.0154 2.0154 2.2359 2.2359 6.4279 6.4279 8.2741 8.2741 8.2835 8.2835 8.5774 8.5774 k = 0.1848 0.1067 0.0754 ( 6453 PWs) bands (ev): -42.4099 -42.4099 -42.3900 -42.3900 -9.0022 -9.0022 1.0670 1.0670 1.9953 1.9953 2.2179 2.2179 6.4862 6.4862 8.3059 8.3059 8.3157 8.3157 8.6573 8.6573 k = 0.1957 0.1130 0.0799 ( 6444 PWs) bands (ev): -42.4096 -42.4096 -42.3902 -42.3902 -8.9912 -8.9912 0.9715 0.9715 1.9754 1.9754 2.1997 2.1997 6.5427 6.5427 8.3355 8.3355 8.3455 8.3455 8.7392 8.7392 k = 0.2065 0.1192 0.0843 ( 6438 PWs) bands (ev): -42.4094 -42.4094 -42.3904 -42.3904 -8.9798 -8.9798 0.8762 0.8762 1.9558 1.9558 2.1813 2.1813 6.5975 6.5975 8.3621 8.3621 8.3724 8.3724 8.8225 8.8225 k = 0.2174 0.1255 0.0887 ( 6447 PWs) bands (ev): -42.4091 -42.4091 -42.3907 -42.3907 -8.9681 -8.9681 0.7818 0.7818 1.9364 1.9364 2.1628 2.1628 6.6504 6.6504 8.3855 8.3855 8.3957 8.3957 8.9068 8.9068 k = 0.2283 0.1318 0.0932 ( 6441 PWs) bands (ev): -42.4088 -42.4088 -42.3909 -42.3909 -8.9562 -8.9562 0.6885 0.6885 1.9173 1.9173 2.1443 2.1443 6.7014 6.7014 8.4050 8.4050 8.4152 8.4152 8.9913 8.9913 k = 0.2391 0.1381 0.0976 ( 6441 PWs) bands (ev): -42.4086 -42.4086 -42.3912 -42.3912 -8.9440 -8.9440 0.5967 0.5967 1.8985 1.8985 2.1259 2.1259 6.7507 6.7507 8.4205 8.4205 8.4304 8.4304 9.0756 9.0756 k = 0.2500 0.1443 0.1021 ( 6432 PWs) bands (ev): -42.4082 -42.4082 -42.3914 -42.3914 -8.9317 -8.9317 0.5067 0.5067 1.8800 1.8800 2.1077 2.1077 6.7981 6.7981 8.4318 8.4318 8.4414 8.4414 9.1591 9.1591 k = 0.2609 0.1506 0.1065 ( 6435 PWs) bands (ev): -42.4080 -42.4080 -42.3917 -42.3917 -8.9194 -8.9194 0.4188 0.4188 1.8619 1.8619 2.0898 2.0898 6.8438 6.8438 8.4389 8.4389 8.4480 8.4480 9.2414 9.2414 k = 0.2717 0.1569 0.1109 ( 6435 PWs) bands (ev): -42.4076 -42.4076 -42.3920 -42.3920 -8.9070 -8.9070 0.3333 0.3333 1.8443 1.8443 2.0722 2.0722 6.8878 6.8878 8.4420 8.4420 8.4505 8.4505 9.3221 9.3221 k = 0.2826 0.1632 0.1154 ( 6435 PWs) bands (ev): -42.4073 -42.4073 -42.3923 -42.3923 -8.8946 -8.8946 0.2503 0.2503 1.8271 1.8271 2.0550 2.0550 6.9300 6.9300 8.4411 8.4411 8.4490 8.4490 9.4007 9.4007 k = 0.2935 0.1694 0.1198 ( 6435 PWs) bands (ev): -42.4070 -42.4070 -42.3926 -42.3926 -8.8822 -8.8822 0.1701 0.1701 1.8104 1.8104 2.0382 2.0382 6.9706 6.9706 8.4369 8.4369 8.4441 8.4441 9.4768 9.4768 k = 0.3043 0.1757 0.1242 ( 6435 PWs) bands (ev): -42.4066 -42.4066 -42.3929 -42.3929 -8.8701 -8.8701 0.0929 0.0929 1.7944 1.7944 2.0220 2.0220 7.0094 7.0094 8.4296 8.4296 8.4361 8.4361 9.5502 9.5502 k = 0.3152 0.1820 0.1287 ( 6441 PWs) bands (ev): -42.4063 -42.4063 -42.3933 -42.3933 -8.8581 -8.8581 0.0188 0.0188 1.7789 1.7789 2.0064 2.0064 7.0466 7.0466 8.4197 8.4197 8.4256 8.4256 9.6207 9.6207 k = 0.3261 0.1883 0.1331 ( 6429 PWs) bands (ev): -42.4059 -42.4059 -42.3936 -42.3936 -8.8464 -8.8464 -0.0519 -0.0519 1.7641 1.7641 1.9914 1.9914 7.0820 7.0820 8.4077 8.4077 8.4130 8.4130 9.6879 9.6879 k = 0.3370 0.1945 0.1376 ( 6429 PWs) bands (ev): -42.4055 -42.4055 -42.3939 -42.3939 -8.8350 -8.8350 -0.1191 -0.1191 1.7500 1.7500 1.9771 1.9771 7.1156 7.1156 8.3941 8.3941 8.3988 8.3988 9.7517 9.7517 k = 0.3478 0.2008 0.1420 ( 6447 PWs) bands (ev): -42.4052 -42.4052 -42.3943 -42.3943 -8.8240 -8.8240 -0.1827 -0.1827 1.7367 1.7367 1.9636 1.9636 7.1474 7.1474 8.3794 8.3794 8.3835 8.3835 9.8119 9.8119 k = 0.3587 0.2071 0.1464 ( 6453 PWs) bands (ev): -42.4048 -42.4048 -42.3946 -42.3946 -8.8135 -8.8135 -0.2425 -0.2425 1.7241 1.7241 1.9508 1.9508 7.1774 7.1774 8.3639 8.3639 8.3675 8.3675 9.8684 9.8684 k = 0.3696 0.2134 0.1509 ( 6453 PWs) bands (ev): -42.4045 -42.4045 -42.3950 -42.3950 -8.8034 -8.8034 -0.2984 -0.2984 1.7123 1.7123 1.9388 1.9388 7.2055 7.2055 8.3482 8.3482 8.3512 8.3512 9.9210 9.9210 k = 0.3804 0.2196 0.1553 ( 6447 PWs) bands (ev): -42.4041 -42.4041 -42.3954 -42.3954 -8.7940 -8.7940 -0.3503 -0.3503 1.7014 1.7014 1.9276 1.9276 7.2316 7.2316 8.3326 8.3326 8.3351 8.3351 9.9697 9.9697 k = 0.3913 0.2259 0.1597 ( 6453 PWs) bands (ev): -42.4037 -42.4037 -42.3957 -42.3957 -8.7851 -8.7851 -0.3980 -0.3980 1.6913 1.6913 1.9174 1.9174 7.2557 7.2557 8.3173 8.3173 8.3194 8.3194 10.0145 10.0145 k = 0.4022 0.2322 0.1642 ( 6462 PWs) bands (ev): -42.4033 -42.4033 -42.3961 -42.3961 -8.7769 -8.7769 -0.4416 -0.4416 1.6821 1.6821 1.9080 1.9080 7.2777 7.2777 8.3027 8.3027 8.3044 8.3044 10.0551 10.0551 k = 0.4130 0.2385 0.1686 ( 6456 PWs) bands (ev): -42.4029 -42.4029 -42.3965 -42.3965 -8.7694 -8.7694 -0.4807 -0.4807 1.6738 1.6738 1.8995 1.8995 7.2976 7.2976 8.2890 8.2890 8.2904 8.2904 10.0917 10.0917 k = 0.4239 0.2447 0.1731 ( 6439 PWs) bands (ev): -42.4025 -42.4025 -42.3969 -42.3969 -8.7627 -8.7627 -0.5155 -0.5155 1.6665 1.6665 1.8920 1.8920 7.3154 7.3154 8.2765 8.2765 8.2776 8.2776 10.1240 10.1240 k = 0.4348 0.2510 0.1775 ( 6445 PWs) bands (ev): -42.4021 -42.4021 -42.3973 -42.3973 -8.7568 -8.7568 -0.5458 -0.5458 1.6600 1.6600 1.8855 1.8855 7.3308 7.3308 8.2653 8.2653 8.2662 8.2662 10.1521 10.1521 k = 0.4457 0.2573 0.1819 ( 6445 PWs) bands (ev): -42.4017 -42.4017 -42.3976 -42.3976 -8.7518 -8.7518 -0.5715 -0.5715 1.6546 1.6546 1.8799 1.8799 7.3440 7.3440 8.2556 8.2556 8.2562 8.2562 10.1760 10.1760 k = 0.4565 0.2636 0.1864 ( 6445 PWs) bands (ev): -42.4013 -42.4013 -42.3981 -42.3981 -8.7476 -8.7476 -0.5926 -0.5926 1.6501 1.6501 1.8754 1.8754 7.3548 7.3548 8.2475 8.2475 8.2479 8.2479 10.1956 10.1956 k = 0.4674 0.2698 0.1908 ( 6445 PWs) bands (ev): -42.4009 -42.4009 -42.3985 -42.3985 -8.7443 -8.7443 -0.6091 -0.6091 1.6466 1.6466 1.8718 1.8718 7.3633 7.3633 8.2410 8.2410 8.2414 8.2414 10.2109 10.2109 k = 0.4783 0.2761 0.1952 ( 6454 PWs) bands (ev): -42.4005 -42.4005 -42.3989 -42.3989 -8.7419 -8.7419 -0.6209 -0.6209 1.6441 1.6441 1.8692 1.8692 7.3694 7.3694 8.2364 8.2364 8.2366 8.2366 10.2218 10.2218 k = 0.4891 0.2824 0.1997 ( 6442 PWs) bands (ev): -42.4001 -42.4001 -42.3993 -42.3993 -8.7405 -8.7405 -0.6280 -0.6280 1.6426 1.6426 1.8677 1.8677 7.3731 7.3731 8.2336 8.2336 8.2338 8.2338 10.2283 10.2283 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7400 -8.7400 -0.6304 -0.6304 1.6421 1.6421 1.8672 1.8672 7.3743 7.3743 8.2327 8.2327 8.2328 8.2328 10.2305 10.2305 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7400 -8.7400 -0.6304 -0.6304 1.6421 1.6421 1.8672 1.8672 7.3743 7.3743 8.2327 8.2327 8.2328 8.2328 10.2305 10.2305 k = 0.5038 0.2777 0.2103 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7399 -8.7399 -0.6296 -0.6296 1.6400 1.6400 1.8649 1.8649 7.3781 7.3781 8.2297 8.2297 8.2365 8.2365 10.2342 10.2342 k = 0.5076 0.2668 0.2165 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7393 -8.7393 -0.6271 -0.6271 1.6336 1.6336 1.8582 1.8582 7.3893 7.3893 8.2209 8.2209 8.2478 8.2478 10.2450 10.2450 k = 0.5114 0.2559 0.2227 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7383 -8.7383 -0.6230 -0.6230 1.6229 1.6229 1.8473 1.8473 7.4076 7.4076 8.2068 8.2068 8.2666 8.2666 10.2625 10.2625 k = 0.5152 0.2449 0.2289 ( 6444 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7370 -8.7370 -0.6173 -0.6173 1.6077 1.6077 1.8326 1.8326 7.4320 7.4320 8.1887 8.1887 8.2927 8.2927 10.2860 10.2860 k = 0.5189 0.2340 0.2351 ( 6443 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7353 -8.7353 -0.6099 -0.6099 1.5879 1.5879 1.8146 1.8146 7.4613 7.4613 8.1681 8.1681 8.3263 8.3263 10.3147 10.3147 k = 0.5227 0.2231 0.2412 ( 6439 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7333 -8.7333 -0.6009 -0.6009 1.5633 1.5633 1.7939 1.7939 7.4934 7.4934 8.1474 8.1474 8.3670 8.3670 10.3475 10.3475 k = 0.5265 0.2121 0.2474 ( 6445 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7309 -8.7309 -0.5903 -0.5903 1.5339 1.5339 1.7710 1.7710 7.5256 7.5256 8.1299 8.1299 8.4149 8.4149 10.3832 10.3832 k = 0.5303 0.2012 0.2536 ( 6445 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7282 -8.7282 -0.5781 -0.5781 1.4998 1.4998 1.7465 1.7465 7.5535 7.5535 8.1199 8.1199 8.4697 8.4697 10.4206 10.4206 k = 0.5341 0.1903 0.2598 ( 6443 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7252 -8.7252 -0.5643 -0.5643 1.4609 1.4609 1.7209 1.7209 7.5722 7.5722 8.1226 8.1226 8.5313 8.5313 10.4584 10.4584 k = 0.5379 0.1793 0.2660 ( 6437 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7218 -8.7218 -0.5489 -0.5489 1.4177 1.4177 1.6945 1.6945 7.5772 7.5772 8.1427 8.1427 8.5996 8.5996 10.4954 10.4954 k = 0.5417 0.1684 0.2722 ( 6435 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7183 -8.7183 -0.5320 -0.5320 1.3705 1.3705 1.6675 1.6675 7.5666 7.5666 8.1820 8.1820 8.6742 8.6742 10.5302 10.5302 k = 0.5455 0.1575 0.2784 ( 6435 PWs) bands (ev): -42.3997 -42.3997 -42.3995 -42.3995 -8.7144 -8.7144 -0.5135 -0.5135 1.3199 1.3199 1.6401 1.6401 7.5416 7.5416 8.2394 8.2394 8.7552 8.7552 10.5616 10.5616 k = 0.5492 0.1465 0.2845 ( 6432 PWs) bands (ev): -42.3997 -42.3997 -42.3995 -42.3995 -8.7104 -8.7104 -0.4935 -0.4935 1.2663 1.2663 1.6123 1.6123 7.5052 7.5052 8.3116 8.3116 8.8422 8.8422 10.5882 10.5882 k = 0.5530 0.1356 0.2907 ( 6434 PWs) bands (ev): -42.3998 -42.3998 -42.3995 -42.3995 -8.7062 -8.7062 -0.4720 -0.4720 1.2103 1.2103 1.5843 1.5843 7.4607 7.4607 8.3955 8.3955 8.9350 8.9350 10.6089 10.6089 k = 0.5568 0.1247 0.2969 ( 6438 PWs) bands (ev): -42.3998 -42.3998 -42.3994 -42.3994 -8.7017 -8.7017 -0.4490 -0.4490 1.1524 1.1524 1.5561 1.5561 7.4103 7.4103 8.4883 8.4883 9.0335 9.0335 10.6226 10.6226 k = 0.5606 0.1137 0.3031 ( 6436 PWs) bands (ev): -42.3998 -42.3998 -42.3994 -42.3994 -8.6972 -8.6972 -0.4246 -0.4246 1.0931 1.0931 1.5279 1.5279 7.3558 7.3558 8.5880 8.5880 9.1373 9.1373 10.6285 10.6285 k = 0.5644 0.1028 0.3093 ( 6440 PWs) bands (ev): -42.3999 -42.3999 -42.3993 -42.3993 -8.6926 -8.6926 -0.3988 -0.3988 1.0329 1.0329 1.4996 1.4996 7.2986 7.2986 8.6931 8.6931 9.2464 9.2464 10.6259 10.6259 k = 0.5682 0.0919 0.3155 ( 6443 PWs) bands (ev): -42.3999 -42.3999 -42.3993 -42.3993 -8.6879 -8.6879 -0.3716 -0.3716 0.9722 0.9722 1.4715 1.4715 7.2394 7.2394 8.8021 8.8021 9.3603 9.3603 10.6148 10.6148 k = 0.5720 0.0809 0.3217 ( 6443 PWs) bands (ev): -42.3999 -42.3999 -42.3992 -42.3992 -8.6831 -8.6831 -0.3430 -0.3430 0.9115 0.9115 1.4435 1.4435 7.1791 7.1791 8.9139 8.9139 9.4788 9.4788 10.5956 10.5956 k = 0.5758 0.0700 0.3278 ( 6440 PWs) bands (ev): -42.4000 -42.4000 -42.3992 -42.3992 -8.6784 -8.6784 -0.3132 -0.3132 0.8511 0.8511 1.4158 1.4158 7.1180 7.1180 9.0271 9.0271 9.6017 9.6017 10.5692 10.5692 k = 0.5795 0.0590 0.3340 ( 6440 PWs) bands (ev): -42.4000 -42.4000 -42.3991 -42.3991 -8.6737 -8.6737 -0.2822 -0.2822 0.7914 0.7914 1.3885 1.3885 7.0565 7.0565 9.1405 9.1405 9.7287 9.7287 10.5371 10.5371 k = 0.5833 0.0481 0.3402 ( 6440 PWs) bands (ev): -42.4001 -42.4001 -42.3990 -42.3990 -8.6691 -8.6691 -0.2500 -0.2500 0.7327 0.7327 1.3616 1.3616 6.9951 6.9951 9.2522 9.2522 9.8593 9.8593 10.5014 10.5014 k = 0.5871 0.0372 0.3464 ( 6439 PWs) bands (ev): -42.4002 -42.4002 -42.3990 -42.3990 -8.6646 -8.6646 -0.2167 -0.2167 0.6754 0.6754 1.3354 1.3354 6.9339 6.9339 9.3599 9.3599 9.9931 9.9931 10.4651 10.4651 k = 0.5909 0.0262 0.3526 ( 6447 PWs) bands (ev): -42.4002 -42.4002 -42.3989 -42.3989 -8.6603 -8.6603 -0.1824 -0.1824 0.6196 0.6196 1.3098 1.3098 6.8732 6.8732 9.4605 9.4605 10.1295 10.1295 10.4317 10.4317 k = 0.5947 0.0153 0.3588 ( 6453 PWs) bands (ev): -42.4003 -42.4003 -42.3988 -42.3988 -8.6561 -8.6561 -0.1473 -0.1473 0.5659 0.5659 1.2850 1.2850 6.8132 6.8132 9.5491 9.5491 10.2676 10.2676 10.4067 10.4067 k = 0.5985 0.0044 0.3649 ( 6464 PWs) bands (ev): -42.4004 -42.4004 -42.3987 -42.3987 -8.6522 -8.6522 -0.1114 -0.1114 0.5144 0.5144 1.2611 1.2611 6.7540 6.7540 9.6198 9.6198 10.3870 10.3870 10.4153 10.4153 k = 0.6023-0.0066 0.3711 ( 6452 PWs) bands (ev): -42.4005 -42.4005 -42.3986 -42.3986 -8.6486 -8.6486 -0.0750 -0.0750 0.4656 0.4656 1.2381 1.2381 6.6960 6.6960 9.6664 9.6664 10.4011 10.4011 10.5491 10.5491 k = 0.6061-0.0175 0.3773 ( 6455 PWs) bands (ev): -42.4006 -42.4006 -42.3985 -42.3985 -8.6453 -8.6453 -0.0385 -0.0385 0.4198 0.4198 1.2162 1.2162 6.6391 6.6391 9.6855 9.6855 10.4323 10.4323 10.6864 10.6864 k = 0.6098-0.0284 0.3835 ( 6465 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6423 -8.6423 -0.0023 -0.0023 0.3778 0.3778 1.1954 1.1954 6.5837 6.5837 9.6791 9.6791 10.4828 10.4828 10.8193 10.8193 k = 0.6136-0.0394 0.3897 ( 6467 PWs) bands (ev): -42.4008 -42.4008 -42.3983 -42.3983 -8.6397 -8.6397 0.0326 0.0326 0.3405 0.3405 1.1758 1.1758 6.5298 6.5298 9.6529 9.6529 10.5455 10.5455 10.9440 10.9440 k = 0.6174-0.0503 0.3959 ( 6467 PWs) bands (ev): -42.4009 -42.4009 -42.3982 -42.3982 -8.6375 -8.6375 0.0645 0.0645 0.3098 0.3098 1.1574 1.1574 6.4776 6.4776 9.6132 9.6132 10.6124 10.6124 11.0552 11.0552 k = 0.6212-0.0612 0.4021 ( 6473 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6358 -8.6358 0.0900 0.0900 0.2890 0.2890 1.1404 1.1404 6.4272 6.4272 9.5649 9.5649 10.6770 10.6770 11.1468 11.1468 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.6184-0.0684 0.4190 ( 6463 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6345 -8.6345 0.1048 0.1048 0.2837 0.2837 1.1219 1.1219 6.3842 6.3842 9.5118 9.5118 10.6906 10.6906 11.2593 11.2593 k = 0.6118-0.0646 0.4297 ( 6467 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6343 -8.6343 0.1066 0.1066 0.2855 0.2855 1.1135 1.1135 6.4001 6.4001 9.5134 9.5134 10.5896 10.5896 11.3649 11.3649 k = 0.6053-0.0608 0.4405 ( 6479 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6340 -8.6340 0.1095 0.1095 0.2886 0.2886 1.0997 1.0997 6.4265 6.4265 9.5156 9.5156 10.4673 10.4673 11.4944 11.4944 k = 0.5987-0.0570 0.4512 ( 6466 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6335 -8.6335 0.1135 0.1135 0.2929 0.2929 1.0807 1.0807 6.4629 6.4629 9.5175 9.5175 10.3396 10.3396 11.6232 11.6232 k = 0.5921-0.0532 0.4620 ( 6463 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6329 -8.6329 0.1187 0.1187 0.2984 0.2984 1.0569 1.0569 6.5088 6.5088 9.5174 9.5174 10.2140 10.2140 11.6053 11.6053 k = 0.5855-0.0494 0.4727 ( 6471 PWs) bands (ev): -42.4010 -42.4010 -42.3981 -42.3981 -8.6323 -8.6323 0.1249 0.1249 0.3051 0.3051 1.0287 1.0287 6.5636 6.5636 9.5119 9.5119 10.0967 10.0967 11.5156 11.5156 k = 0.5789-0.0456 0.4835 ( 6467 PWs) bands (ev): -42.4010 -42.4010 -42.3981 -42.3981 -8.6315 -8.6315 0.1321 0.1321 0.3131 0.3131 0.9966 0.9966 6.6264 6.6264 9.4954 9.4954 9.9950 9.9950 11.4221 11.4221 k = 0.5724-0.0418 0.4942 ( 6469 PWs) bands (ev): -42.4009 -42.4009 -42.3982 -42.3982 -8.6307 -8.6307 0.1402 0.1402 0.3223 0.3223 0.9612 0.9612 6.6963 6.6963 9.4596 9.4596 9.9184 9.9184 11.3279 11.3279 k = 0.5658-0.0380 0.5049 ( 6471 PWs) bands (ev): -42.4008 -42.4008 -42.3983 -42.3983 -8.6298 -8.6298 0.1493 0.1493 0.3328 0.3328 0.9230 0.9230 6.7723 6.7723 9.3988 9.3988 9.8736 9.8736 11.2335 11.2335 k = 0.5592-0.0342 0.5157 ( 6475 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6289 -8.6289 0.1590 0.1590 0.3445 0.3445 0.8825 0.8825 6.8531 6.8531 9.3160 9.3160 9.8590 9.8590 11.1390 11.1390 k = 0.5526-0.0304 0.5264 ( 6481 PWs) bands (ev): -42.4006 -42.4006 -42.3985 -42.3985 -8.6279 -8.6279 0.1695 0.1695 0.3573 0.3573 0.8406 0.8406 6.9373 6.9373 9.2200 9.2200 9.8665 9.8665 11.0448 11.0448 k = 0.5461-0.0266 0.5372 ( 6481 PWs) bands (ev): -42.4005 -42.4005 -42.3986 -42.3986 -8.6270 -8.6270 0.1804 0.1804 0.3713 0.3713 0.7977 0.7977 7.0230 7.0230 9.1194 9.1194 9.8895 9.8895 10.9507 10.9507 k = 0.5395-0.0228 0.5479 ( 6479 PWs) bands (ev): -42.4004 -42.4004 -42.3987 -42.3987 -8.6261 -8.6261 0.1917 0.1917 0.3863 0.3863 0.7548 0.7548 7.1082 7.1082 9.0198 9.0198 9.9237 9.9237 10.8571 10.8571 k = 0.5329-0.0190 0.5587 ( 6473 PWs) bands (ev): -42.4003 -42.4003 -42.3988 -42.3988 -8.6253 -8.6253 0.2031 0.2031 0.4021 0.4021 0.7125 0.7125 7.1902 7.1902 8.9258 8.9258 9.9671 9.9671 10.7640 10.7640 k = 0.5263-0.0152 0.5694 ( 6479 PWs) bands (ev): -42.4001 -42.4001 -42.3989 -42.3989 -8.6245 -8.6245 0.2142 0.2142 0.4184 0.4184 0.6721 0.6721 7.2659 7.2659 8.8410 8.8410 10.0188 10.0188 10.6714 10.6714 k = 0.5197-0.0114 0.5801 ( 6471 PWs) bands (ev): -42.4000 -42.4000 -42.3991 -42.3991 -8.6239 -8.6239 0.2245 0.2245 0.4345 0.4345 0.6350 0.6350 7.3315 7.3315 8.7693 8.7693 10.0785 10.0785 10.5795 10.5795 k = 0.5132-0.0076 0.5909 ( 6463 PWs) bands (ev): -42.3998 -42.3998 -42.3992 -42.3992 -8.6234 -8.6234 0.2334 0.2334 0.4491 0.4491 0.6036 0.6036 7.3825 7.3825 8.7145 8.7145 10.1461 10.1461 10.4884 10.4884 k = 0.5066-0.0038 0.6016 ( 6476 PWs) bands (ev): -42.3997 -42.3997 -42.3994 -42.3994 -8.6231 -8.6231 0.2398 0.2398 0.4596 0.4596 0.5818 0.5818 7.4149 7.4149 8.6804 8.6804 10.2215 10.2215 10.3985 10.3985 k = 0.5000 0.0000 0.6124 ( 6476 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6230 -8.6230 0.2422 0.2422 0.4632 0.4632 0.5741 0.5741 7.4260 7.4260 8.6689 8.6689 10.2923 10.2923 10.3229 10.3229 k = 0.5000 0.0000 0.6124 ( 6476 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6230 -8.6230 0.2422 0.2422 0.4632 0.4632 0.5741 0.5741 7.4260 7.4260 8.6689 8.6689 10.2923 10.2923 10.3229 10.3229 k = 0.5000 0.0078 0.6013 ( 6476 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6232 -8.6232 0.2386 0.2386 0.4563 0.4563 0.5870 0.5870 7.4266 7.4266 8.6654 8.6654 10.2958 10.2958 10.3267 10.3267 k = 0.5000 0.0156 0.5903 ( 6460 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6238 -8.6238 0.2273 0.2273 0.4438 0.4438 0.6178 0.6178 7.4286 7.4286 8.6550 8.6550 10.3048 10.3048 10.3396 10.3396 k = 0.5000 0.0234 0.5793 ( 6468 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6249 -8.6249 0.2081 0.2081 0.4355 0.4355 0.6570 0.6570 7.4318 7.4318 8.6381 8.6381 10.3166 10.3166 10.3638 10.3638 k = 0.5000 0.0312 0.5682 ( 6468 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6264 -8.6264 0.1816 0.1816 0.4349 0.4349 0.7004 0.7004 7.4363 7.4363 8.6154 8.6154 10.3300 10.3300 10.3996 10.3996 k = 0.5000 0.0390 0.5572 ( 6470 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6284 -8.6284 0.1495 0.1495 0.4421 0.4421 0.7462 0.7462 7.4423 7.4423 8.5877 8.5877 10.3455 10.3455 10.4457 10.4457 k = 0.5000 0.0468 0.5462 ( 6472 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6307 -8.6307 0.1138 0.1138 0.4560 0.4560 0.7934 0.7934 7.4496 7.4496 8.5557 8.5557 10.3634 10.3634 10.5009 10.5009 k = 0.5000 0.0546 0.5351 ( 6474 PWs) bands (ev): -42.3995 -42.3995 -42.3995 -42.3995 -8.6334 -8.6334 0.0759 0.0759 0.4756 0.4756 0.8414 0.8414 7.4584 7.4584 8.5202 8.5202 10.3835 10.3835 10.5640 10.5640 k = 0.5000 0.0624 0.5241 ( 6474 PWs) bands (ev): -42.3996 -42.3996 -42.3995 -42.3995 -8.6364 -8.6364 0.0370 0.0370 0.5000 0.5000 0.8898 0.8898 7.4687 7.4687 8.4820 8.4820 10.4057 10.4057 10.6342 10.6342 k = 0.5000 0.0702 0.5131 ( 6472 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6398 -8.6398 -0.0023 -0.0023 0.5287 0.5287 0.9384 0.9384 7.4806 7.4806 8.4418 8.4418 10.4296 10.4296 10.7108 10.7108 k = 0.5000 0.0780 0.5020 ( 6468 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6435 -8.6435 -0.0415 -0.0415 0.5613 0.5613 0.9869 0.9869 7.4941 7.4941 8.4001 8.4001 10.4549 10.4549 10.7931 10.7931 k = 0.5000 0.0858 0.4910 ( 6468 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6474 -8.6474 -0.0803 -0.0803 0.5974 0.5974 1.0352 1.0352 7.5093 7.5093 8.3573 8.3573 10.4811 10.4811 10.8806 10.8806 k = 0.5000 0.0936 0.4800 ( 6468 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6516 -8.6516 -0.1185 -0.1185 0.6367 0.6367 1.0831 1.0831 7.5263 7.5263 8.3139 8.3139 10.5074 10.5074 10.9728 10.9728 k = 0.5000 0.1014 0.4689 ( 6468 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6561 -8.6561 -0.1558 -0.1558 0.6791 0.6791 1.1305 1.1305 7.5451 7.5451 8.2703 8.2703 10.5330 10.5330 10.9969 10.9969 k = 0.5000 0.1092 0.4579 ( 6468 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6606 -8.6606 -0.1921 -0.1921 0.7242 0.7242 1.1772 1.1772 7.5657 7.5657 8.2265 8.2265 10.5561 10.5561 10.7941 10.7941 k = 0.5000 0.1170 0.4469 ( 6466 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6654 -8.6654 -0.2274 -0.2274 0.7718 0.7718 1.2230 1.2230 7.5882 7.5882 8.1828 8.1828 10.5524 10.5524 10.6203 10.6203 k = 0.5000 0.1248 0.4358 ( 6460 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6702 -8.6702 -0.2615 -0.2615 0.8215 0.8215 1.2680 1.2680 7.6126 7.6126 8.1394 8.1394 10.3856 10.3856 10.6113 10.6113 k = 0.5000 0.1326 0.4248 ( 6456 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6752 -8.6752 -0.2944 -0.2944 0.8732 0.8732 1.3119 1.3119 7.6388 7.6388 8.0964 8.0964 10.1963 10.1963 10.6267 10.6267 k = 0.5000 0.1404 0.4138 ( 6456 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6801 -8.6801 -0.3259 -0.3259 0.9265 0.9265 1.3547 1.3547 7.6670 7.6670 8.0536 8.0536 10.0109 10.0109 10.6395 10.6395 k = 0.5000 0.1482 0.4027 ( 6448 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6851 -8.6851 -0.3561 -0.3561 0.9810 0.9810 1.3964 1.3964 7.6970 7.6970 8.0113 8.0113 9.8313 9.8313 10.6478 10.6478 k = 0.5000 0.1560 0.3917 ( 6448 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6900 -8.6900 -0.3849 -0.3849 1.0364 1.0364 1.4367 1.4367 7.7286 7.7286 7.9692 7.9692 9.6584 9.6584 10.6506 10.6506 k = 0.5000 0.1638 0.3807 ( 6450 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6949 -8.6949 -0.4123 -0.4123 1.0922 1.0922 1.4758 1.4758 7.7619 7.7619 7.9274 7.9274 9.4928 9.4928 10.6473 10.6473 k = 0.5000 0.1716 0.3696 ( 6452 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.6997 -8.6997 -0.4382 -0.4382 1.1480 1.1480 1.5135 1.5135 7.7964 7.7964 7.8858 7.8858 9.3354 9.3354 10.6378 10.6378 k = 0.5000 0.1794 0.3586 ( 6446 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7043 -8.7043 -0.4625 -0.4625 1.2033 1.2033 1.5498 1.5498 7.8287 7.8287 7.8478 7.8478 9.1868 9.1868 10.6221 10.6221 k = 0.5000 0.1872 0.3476 ( 6442 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7087 -8.7087 -0.4853 -0.4853 1.2576 1.2576 1.5847 1.5847 7.7999 7.7999 7.8716 7.8716 9.0477 9.0477 10.6003 10.6003 k = 0.5000 0.1951 0.3365 ( 6436 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7130 -8.7130 -0.5065 -0.5065 1.3102 1.3102 1.6183 1.6183 7.7578 7.7578 7.9092 7.9092 8.9189 8.9189 10.5731 10.5731 k = 0.5000 0.2029 0.3255 ( 6440 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7170 -8.7170 -0.5260 -0.5260 1.3606 1.3606 1.6505 1.6505 7.7149 7.7149 7.9475 7.9475 8.8010 8.8010 10.5414 10.5414 k = 0.5000 0.2107 0.3145 ( 6442 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7208 -8.7208 -0.5440 -0.5440 1.4081 1.4081 1.6814 1.6814 7.6715 7.6715 7.9859 7.9859 8.6945 8.6945 10.5061 10.5061 k = 0.5000 0.2185 0.3034 ( 6442 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7243 -8.7243 -0.5603 -0.5603 1.4522 1.4522 1.7108 1.7108 7.6281 7.6281 8.0238 8.0238 8.5998 8.5998 10.4683 10.4683 k = 0.5000 0.2263 0.2924 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7275 -8.7275 -0.5749 -0.5749 1.4923 1.4923 1.7388 1.7388 7.5851 7.5851 8.0606 8.0606 8.5170 8.5170 10.4295 10.4295 k = 0.5000 0.2341 0.2814 ( 6438 PWs) bands (ev): -42.3996 -42.3996 -42.3996 -42.3996 -8.7303 -8.7303 -0.5879 -0.5879 1.5279 1.5279 1.7652 1.7652 7.5433 7.5433 8.0958 8.0958 8.4460 8.4460 10.3908 10.3908 k = 0.5000 0.2419 0.2703 ( 6434 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7329 -8.7329 -0.5991 -0.5991 1.5587 1.5587 1.7896 1.7896 7.5036 7.5036 8.1285 8.1285 8.3863 8.3863 10.3536 10.3536 k = 0.5000 0.2497 0.2593 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7350 -8.7350 -0.6086 -0.6086 1.5846 1.5846 1.8116 1.8116 7.4673 7.4673 8.1581 8.1581 8.3375 8.3375 10.3194 10.3194 k = 0.5000 0.2575 0.2483 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7368 -8.7368 -0.6165 -0.6165 1.6056 1.6056 1.8306 1.8306 7.4356 7.4356 8.1837 8.1837 8.2987 8.2987 10.2892 10.2892 k = 0.5000 0.2653 0.2372 ( 6444 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7382 -8.7382 -0.6225 -0.6225 1.6217 1.6217 1.8462 1.8462 7.4096 7.4096 8.2045 8.2045 8.2693 8.2693 10.2644 10.2644 k = 0.5000 0.2731 0.2262 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7392 -8.7392 -0.6269 -0.6269 1.6331 1.6331 1.8577 1.8577 7.3902 7.3902 8.2200 8.2200 8.2489 8.2489 10.2458 10.2458 k = 0.5000 0.2809 0.2152 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7398 -8.7398 -0.6295 -0.6295 1.6399 1.6399 1.8648 1.8648 7.3783 7.3783 8.2295 8.2295 8.2367 8.2367 10.2344 10.2344 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7400 -8.7400 -0.6304 -0.6304 1.6421 1.6421 1.8672 1.8672 7.3743 7.3743 8.2327 8.2327 8.2328 8.2328 10.2305 10.2305 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7400 -8.7400 -0.6304 -0.6304 1.6421 1.6421 1.8672 1.8672 7.3743 7.3743 8.2327 8.2327 8.2328 8.2328 10.2305 10.2305 k = 0.4962 0.2865 0.2165 ( 6442 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7399 -8.7399 -0.6296 -0.6296 1.6400 1.6400 1.8649 1.8649 7.3781 7.3781 8.2297 8.2297 8.2365 8.2365 10.2342 10.2342 k = 0.4924 0.2843 0.2289 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7393 -8.7393 -0.6271 -0.6271 1.6336 1.6336 1.8582 1.8582 7.3893 7.3893 8.2209 8.2209 8.2478 8.2478 10.2450 10.2450 k = 0.4886 0.2821 0.2412 ( 6446 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7383 -8.7383 -0.6230 -0.6230 1.6229 1.6229 1.8473 1.8473 7.4076 7.4076 8.2068 8.2068 8.2666 8.2666 10.2625 10.2625 k = 0.4848 0.2799 0.2536 ( 6444 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7370 -8.7370 -0.6173 -0.6173 1.6077 1.6077 1.8326 1.8326 7.4320 7.4320 8.1887 8.1887 8.2927 8.2927 10.2860 10.2860 k = 0.4811 0.2777 0.2660 ( 6443 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7353 -8.7353 -0.6099 -0.6099 1.5879 1.5879 1.8146 1.8146 7.4613 7.4613 8.1681 8.1681 8.3263 8.3263 10.3147 10.3147 k = 0.4773 0.2756 0.2784 ( 6439 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7333 -8.7333 -0.6009 -0.6009 1.5633 1.5633 1.7939 1.7939 7.4934 7.4934 8.1474 8.1474 8.3670 8.3670 10.3475 10.3475 k = 0.4735 0.2734 0.2907 ( 6445 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7309 -8.7309 -0.5903 -0.5903 1.5339 1.5339 1.7710 1.7710 7.5256 7.5256 8.1299 8.1299 8.4149 8.4149 10.3832 10.3832 k = 0.4697 0.2712 0.3031 ( 6445 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7282 -8.7282 -0.5781 -0.5781 1.4998 1.4998 1.7465 1.7465 7.5535 7.5535 8.1199 8.1199 8.4697 8.4697 10.4206 10.4206 k = 0.4659 0.2690 0.3155 ( 6443 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7252 -8.7252 -0.5643 -0.5643 1.4609 1.4609 1.7209 1.7209 7.5722 7.5722 8.1226 8.1226 8.5313 8.5313 10.4584 10.4584 k = 0.4621 0.2668 0.3278 ( 6437 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7218 -8.7218 -0.5489 -0.5489 1.4177 1.4177 1.6945 1.6945 7.5772 7.5772 8.1427 8.1427 8.5996 8.5996 10.4954 10.4954 k = 0.4583 0.2646 0.3402 ( 6435 PWs) bands (ev): -42.3997 -42.3997 -42.3996 -42.3996 -8.7183 -8.7183 -0.5320 -0.5320 1.3705 1.3705 1.6675 1.6675 7.5666 7.5666 8.1820 8.1820 8.6742 8.6742 10.5302 10.5302 k = 0.4545 0.2624 0.3526 ( 6435 PWs) bands (ev): -42.3997 -42.3997 -42.3995 -42.3995 -8.7144 -8.7144 -0.5135 -0.5135 1.3199 1.3199 1.6401 1.6401 7.5416 7.5416 8.2394 8.2394 8.7552 8.7552 10.5616 10.5616 k = 0.4508 0.2602 0.3649 ( 6432 PWs) bands (ev): -42.3997 -42.3997 -42.3995 -42.3995 -8.7104 -8.7104 -0.4935 -0.4935 1.2663 1.2663 1.6123 1.6123 7.5052 7.5052 8.3116 8.3116 8.8422 8.8422 10.5882 10.5882 k = 0.4470 0.2581 0.3773 ( 6434 PWs) bands (ev): -42.3998 -42.3998 -42.3995 -42.3995 -8.7062 -8.7062 -0.4720 -0.4720 1.2103 1.2103 1.5843 1.5843 7.4607 7.4607 8.3955 8.3955 8.9350 8.9350 10.6089 10.6089 k = 0.4432 0.2559 0.3897 ( 6438 PWs) bands (ev): -42.3998 -42.3998 -42.3994 -42.3994 -8.7017 -8.7017 -0.4490 -0.4490 1.1524 1.1524 1.5561 1.5561 7.4103 7.4103 8.4883 8.4883 9.0335 9.0335 10.6226 10.6226 k = 0.4394 0.2537 0.4021 ( 6436 PWs) bands (ev): -42.3998 -42.3998 -42.3994 -42.3994 -8.6972 -8.6972 -0.4246 -0.4246 1.0931 1.0931 1.5279 1.5279 7.3558 7.3558 8.5880 8.5880 9.1373 9.1373 10.6285 10.6285 k = 0.4356 0.2515 0.4144 ( 6440 PWs) bands (ev): -42.3999 -42.3999 -42.3993 -42.3993 -8.6926 -8.6926 -0.3988 -0.3988 1.0329 1.0329 1.4996 1.4996 7.2986 7.2986 8.6931 8.6931 9.2464 9.2464 10.6259 10.6259 k = 0.4318 0.2493 0.4268 ( 6443 PWs) bands (ev): -42.3999 -42.3999 -42.3993 -42.3993 -8.6879 -8.6879 -0.3716 -0.3716 0.9722 0.9722 1.4715 1.4715 7.2394 7.2394 8.8021 8.8021 9.3603 9.3603 10.6148 10.6148 k = 0.4280 0.2471 0.4392 ( 6443 PWs) bands (ev): -42.3999 -42.3999 -42.3992 -42.3992 -8.6831 -8.6831 -0.3430 -0.3430 0.9115 0.9115 1.4435 1.4435 7.1791 7.1791 8.9139 8.9139 9.4788 9.4788 10.5956 10.5956 k = 0.4242 0.2449 0.4515 ( 6440 PWs) bands (ev): -42.4000 -42.4000 -42.3992 -42.3992 -8.6784 -8.6784 -0.3132 -0.3132 0.8511 0.8511 1.4158 1.4158 7.1180 7.1180 9.0271 9.0271 9.6017 9.6017 10.5692 10.5692 k = 0.4205 0.2427 0.4639 ( 6440 PWs) bands (ev): -42.4000 -42.4000 -42.3991 -42.3991 -8.6737 -8.6737 -0.2822 -0.2822 0.7914 0.7914 1.3885 1.3885 7.0565 7.0565 9.1405 9.1405 9.7287 9.7287 10.5371 10.5371 k = 0.4167 0.2406 0.4763 ( 6440 PWs) bands (ev): -42.4001 -42.4001 -42.3990 -42.3990 -8.6691 -8.6691 -0.2500 -0.2500 0.7327 0.7327 1.3616 1.3616 6.9951 6.9951 9.2522 9.2522 9.8593 9.8593 10.5014 10.5014 k = 0.4129 0.2384 0.4887 ( 6439 PWs) bands (ev): -42.4002 -42.4002 -42.3990 -42.3990 -8.6646 -8.6646 -0.2167 -0.2167 0.6754 0.6754 1.3354 1.3354 6.9339 6.9339 9.3599 9.3599 9.9931 9.9931 10.4651 10.4651 k = 0.4091 0.2362 0.5010 ( 6447 PWs) bands (ev): -42.4002 -42.4002 -42.3989 -42.3989 -8.6603 -8.6603 -0.1824 -0.1824 0.6196 0.6196 1.3098 1.3098 6.8732 6.8732 9.4605 9.4605 10.1295 10.1295 10.4317 10.4317 k = 0.4053 0.2340 0.5134 ( 6453 PWs) bands (ev): -42.4003 -42.4003 -42.3988 -42.3988 -8.6561 -8.6561 -0.1473 -0.1473 0.5659 0.5659 1.2850 1.2850 6.8132 6.8132 9.5491 9.5491 10.2676 10.2676 10.4067 10.4067 k = 0.4015 0.2318 0.5258 ( 6464 PWs) bands (ev): -42.4004 -42.4004 -42.3987 -42.3987 -8.6522 -8.6522 -0.1114 -0.1114 0.5144 0.5144 1.2611 1.2611 6.7540 6.7540 9.6198 9.6198 10.3870 10.3870 10.4153 10.4153 k = 0.3977 0.2296 0.5381 ( 6452 PWs) bands (ev): -42.4005 -42.4005 -42.3986 -42.3986 -8.6486 -8.6486 -0.0750 -0.0750 0.4656 0.4656 1.2381 1.2381 6.6960 6.6960 9.6664 9.6664 10.4011 10.4011 10.5491 10.5491 k = 0.3939 0.2274 0.5505 ( 6455 PWs) bands (ev): -42.4006 -42.4006 -42.3985 -42.3985 -8.6453 -8.6453 -0.0385 -0.0385 0.4198 0.4198 1.2162 1.2162 6.6391 6.6391 9.6855 9.6855 10.4323 10.4323 10.6864 10.6864 k = 0.3902 0.2253 0.5629 ( 6465 PWs) bands (ev): -42.4007 -42.4007 -42.3984 -42.3984 -8.6423 -8.6423 -0.0023 -0.0023 0.3778 0.3778 1.1954 1.1954 6.5837 6.5837 9.6791 9.6791 10.4828 10.4828 10.8193 10.8193 k = 0.3864 0.2231 0.5753 ( 6467 PWs) bands (ev): -42.4008 -42.4008 -42.3983 -42.3983 -8.6397 -8.6397 0.0326 0.0326 0.3405 0.3405 1.1758 1.1758 6.5298 6.5298 9.6529 9.6529 10.5455 10.5455 10.9440 10.9440 k = 0.3826 0.2209 0.5876 ( 6467 PWs) bands (ev): -42.4009 -42.4009 -42.3982 -42.3982 -8.6375 -8.6375 0.0645 0.0645 0.3098 0.3098 1.1574 1.1574 6.4776 6.4776 9.6132 9.6132 10.6124 10.6124 11.0552 11.0552 k = 0.3788 0.2187 0.6000 ( 6473 PWs) bands (ev): -42.4011 -42.4011 -42.3980 -42.3980 -8.6358 -8.6358 0.0900 0.0900 0.2890 0.2890 1.1404 1.1404 6.4272 6.4272 9.5649 9.5649 10.6770 10.6770 11.1468 11.1468 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.4012 -42.4012 -42.3979 -42.3979 -8.6346 -8.6346 0.1043 0.1043 0.2831 0.2831 1.1247 1.1247 6.3788 6.3788 9.5112 9.5112 10.7343 10.7343 11.2141 11.2141 k = 0.6184-0.0836 0.4082 ( 6471 PWs) bands (ev): -42.4014 -42.4014 -42.3977 -42.3977 -8.6330 -8.6330 0.1119 0.1119 0.2945 0.2945 1.0994 1.0994 6.2963 6.2963 9.4121 9.4121 10.8325 10.8325 11.3093 11.3093 k = 0.6118-0.0950 0.4082 ( 6475 PWs) bands (ev): -42.4016 -42.4016 -42.3975 -42.3975 -8.6317 -8.6317 0.1108 0.1108 0.3175 0.3175 1.0752 1.0752 6.2132 6.2132 9.3113 9.3113 10.9411 10.9411 11.4058 11.4058 k = 0.6053-0.1064 0.4082 ( 6483 PWs) bands (ev): -42.4018 -42.4018 -42.3973 -42.3973 -8.6307 -8.6307 0.1036 0.1036 0.3488 0.3488 1.0524 1.0524 6.1300 6.1300 9.2124 9.2124 11.0563 11.0563 11.5032 11.5032 k = 0.5987-0.1177 0.4082 ( 6487 PWs) bands (ev): -42.4020 -42.4020 -42.3971 -42.3971 -8.6300 -8.6300 0.0932 0.0932 0.3854 0.3854 1.0309 1.0309 6.0471 6.0471 9.1175 9.1175 11.1758 11.1758 11.6012 11.6012 k = 0.5921-0.1291 0.4082 ( 6473 PWs) bands (ev): -42.4022 -42.4022 -42.3969 -42.3969 -8.6294 -8.6294 0.0813 0.0813 0.4249 0.4249 1.0108 1.0108 5.9648 5.9648 9.0279 9.0279 11.2979 11.2979 11.6993 11.6993 k = 0.5855-0.1405 0.4082 ( 6469 PWs) bands (ev): -42.4024 -42.4024 -42.3967 -42.3967 -8.6291 -8.6291 0.0691 0.0691 0.4659 0.4659 0.9924 0.9924 5.8838 5.8838 8.9441 8.9441 11.4213 11.4213 11.7971 11.7971 k = 0.5789-0.1519 0.4082 ( 6469 PWs) bands (ev): -42.4025 -42.4025 -42.3965 -42.3965 -8.6289 -8.6289 0.0569 0.0569 0.5073 0.5073 0.9756 0.9756 5.8046 5.8046 8.8666 8.8666 11.5449 11.5449 11.8940 11.8940 k = 0.5724-0.1633 0.4082 ( 6473 PWs) bands (ev): -42.4027 -42.4027 -42.3964 -42.3964 -8.6288 -8.6288 0.0453 0.0453 0.5481 0.5481 0.9606 0.9606 5.7278 5.7278 8.7956 8.7956 11.6676 11.6676 11.9894 11.9894 k = 0.5658-0.1747 0.4082 ( 6475 PWs) bands (ev): -42.4028 -42.4028 -42.3963 -42.3962 -8.6288 -8.6288 0.0345 0.0345 0.5875 0.5875 0.9476 0.9476 5.6543 5.6543 8.7312 8.7312 11.7883 11.7883 12.0828 12.0828 k = 0.5592-0.1861 0.4082 ( 6455 PWs) bands (ev): -42.4029 -42.4029 -42.3961 -42.3961 -8.6289 -8.6289 0.0244 0.0244 0.6246 0.6246 0.9369 0.9369 5.5846 5.5846 8.6734 8.6734 11.9057 11.9057 12.1734 12.1734 k = 0.5526-0.1975 0.4082 ( 6441 PWs) bands (ev): -42.4030 -42.4030 -42.3960 -42.3960 -8.6290 -8.6290 0.0153 0.0153 0.6585 0.6585 0.9287 0.9287 5.5196 5.5196 8.6220 8.6220 12.0181 12.0181 12.2607 12.2607 k = 0.5461-0.2089 0.4082 ( 6431 PWs) bands (ev): -42.4031 -42.4031 -42.3959 -42.3959 -8.6292 -8.6292 0.0072 0.0072 0.6883 0.6883 0.9233 0.9233 5.4600 5.4600 8.5770 8.5770 12.1238 12.1238 12.3438 12.3438 k = 0.5395-0.2203 0.4082 ( 6447 PWs) bands (ev): -42.4032 -42.4032 -42.3958 -42.3958 -8.6294 -8.6294 0.0001 0.0001 0.7134 0.7134 0.9208 0.9208 5.4065 5.4065 8.5384 8.5384 12.2205 12.2205 12.4220 12.4220 k = 0.5329-0.2317 0.4082 ( 6451 PWs) bands (ev): -42.4033 -42.4033 -42.3957 -42.3957 -8.6296 -8.6296 -0.0060 -0.0060 0.7332 0.7332 0.9213 0.9213 5.3599 5.3599 8.5059 8.5059 12.3060 12.3060 12.4941 12.4941 k = 0.5263-0.2431 0.4082 ( 6451 PWs) bands (ev): -42.4034 -42.4034 -42.3957 -42.3957 -8.6298 -8.6298 -0.0109 -0.0109 0.7477 0.7477 0.9241 0.9241 5.3207 5.3207 8.4794 8.4794 12.3782 12.3782 12.5587 12.5587 k = 0.5197-0.2545 0.4082 ( 6449 PWs) bands (ev): -42.4034 -42.4034 -42.3956 -42.3956 -8.6299 -8.6299 -0.0148 -0.0148 0.7576 0.7576 0.9282 0.9282 5.2896 5.2896 8.4590 8.4590 12.4355 12.4355 12.6135 12.6135 k = 0.5132-0.2659 0.4082 ( 6440 PWs) bands (ev): -42.4034 -42.4034 -42.3956 -42.3956 -8.6300 -8.6300 -0.0176 -0.0176 0.7637 0.7637 0.9323 0.9323 5.2670 5.2670 8.4444 8.4444 12.4768 12.4768 12.6556 12.6556 k = 0.5066-0.2773 0.4082 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3956 -42.3956 -8.6301 -8.6301 -0.0192 -0.0192 0.7670 0.7670 0.9353 0.9353 5.2534 5.2534 8.4357 8.4357 12.5017 12.5017 12.6823 12.6823 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.4035 -42.4035 -42.3956 -42.3956 -8.6301 -8.6301 -0.0198 -0.0198 0.7680 0.7680 0.9364 0.9364 5.2488 5.2488 8.4328 8.4328 12.5100 12.5100 12.6914 12.6914 Writing output data file Li2Se.save init_run : 0.08s CPU 0.17s WALL ( 1 calls) electrons : 59.24s CPU 60.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.24s CPU 60.37s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 352 calls) cegterg : 51.65s CPU 52.41s WALL ( 369 calls) Called by sum_band: Called by *egterg: h_psi : 42.67s CPU 43.59s WALL ( 5470 calls) s_psi : 0.45s CPU 0.45s WALL ( 5470 calls) g_psi : 0.13s CPU 0.12s WALL ( 4749 calls) cdiaghg : 11.07s CPU 11.03s WALL ( 5101 calls) cegterg:over : 1.37s CPU 1.31s WALL ( 4749 calls) cegterg:upda : 1.15s CPU 1.23s WALL ( 4749 calls) cegterg:last : 0.70s CPU 0.72s WALL ( 1053 calls) cdiaghg:chol : 0.63s CPU 0.64s WALL ( 5101 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 5101 calls) cdiaghg:para : 0.80s CPU 0.80s WALL ( 10202 calls) Called by h_psi: h_psi:vloc : 41.47s CPU 42.31s WALL ( 5470 calls) h_psi:vnl : 1.14s CPU 1.22s WALL ( 5470 calls) add_vuspsi : 0.46s CPU 0.50s WALL ( 5470 calls) General routines calbec : 0.67s CPU 0.71s WALL ( 5470 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 39.63s CPU 40.27s WALL ( 271820 calls) davcio : 0.13s CPU 0.16s WALL ( 704 calls) Parallel routines fft_scatter : 12.70s CPU 12.90s WALL ( 271835 calls) PWSCF : 1m 8.54s CPU 1m18.54s WALL This run was terminated on: 20:17:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=