Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:25 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: ./LiI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 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) = 8.0174 a.u. unit-cell volume = 364.4100 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 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)= 8.017428 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 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 -0.0000000 0.1886793), wk = 0.0028329 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 -0.0000000 0.3113208), wk = 0.0028329 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028329 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 0.0000000 0.4622642), wk = 0.0028329 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018518 0.6018519), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413044 0.1413044), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454546), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984849), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315790), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684211 0.6315790), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984849), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204546 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065790), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 372, 18) NL pseudopotentials 0.14 Mb ( 186, 48) 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 0.41 Mb ( 372, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) The potential is recalculated from file : ./LiI.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.2 secs Computing kpt #: 14 total cpu time spent up to now is 4.4 secs Computing kpt #: 15 total cpu time spent up to now is 4.6 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.1 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.7 secs Computing kpt #: 22 total cpu time spent up to now is 5.9 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.6 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.6 secs Computing kpt #: 33 total cpu time spent up to now is 7.8 secs Computing kpt #: 34 total cpu time spent up to now is 8.0 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.3 secs Computing kpt #: 37 total cpu time spent up to now is 8.5 secs Computing kpt #: 38 total cpu time spent up to now is 8.6 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.5 secs Computing kpt #: 44 total cpu time spent up to now is 9.7 secs Computing kpt #: 45 total cpu time spent up to now is 9.9 secs Computing kpt #: 46 total cpu time spent up to now is 10.0 secs Computing kpt #: 47 total cpu time spent up to now is 10.2 secs Computing kpt #: 48 total cpu time spent up to now is 10.4 secs Computing kpt #: 49 total cpu time spent up to now is 10.6 secs Computing kpt #: 50 total cpu time spent up to now is 10.8 secs Computing kpt #: 51 total cpu time spent up to now is 10.9 secs Computing kpt #: 52 total cpu time spent up to now is 11.1 secs Computing kpt #: 53 total cpu time spent up to now is 11.3 secs Computing kpt #: 54 total cpu time spent up to now is 11.4 secs Computing kpt #: 55 total cpu time spent up to now is 11.6 secs Computing kpt #: 56 total cpu time spent up to now is 11.7 secs Computing kpt #: 57 total cpu time spent up to now is 11.9 secs Computing kpt #: 58 total cpu time spent up to now is 12.1 secs Computing kpt #: 59 total cpu time spent up to now is 12.2 secs Computing kpt #: 60 total cpu time spent up to now is 12.4 secs Computing kpt #: 61 total cpu time spent up to now is 12.5 secs Computing kpt #: 62 total cpu time spent up to now is 12.7 secs Computing kpt #: 63 total cpu time spent up to now is 12.9 secs Computing kpt #: 64 total cpu time spent up to now is 13.0 secs Computing kpt #: 65 total cpu time spent up to now is 13.2 secs Computing kpt #: 66 total cpu time spent up to now is 13.3 secs Computing kpt #: 67 total cpu time spent up to now is 13.5 secs Computing kpt #: 68 total cpu time spent up to now is 13.6 secs Computing kpt #: 69 total cpu time spent up to now is 13.8 secs Computing kpt #: 70 total cpu time spent up to now is 13.9 secs Computing kpt #: 71 total cpu time spent up to now is 14.1 secs Computing kpt #: 72 total cpu time spent up to now is 14.2 secs Computing kpt #: 73 total cpu time spent up to now is 14.4 secs Computing kpt #: 74 total cpu time spent up to now is 14.5 secs Computing kpt #: 75 total cpu time spent up to now is 14.6 secs Computing kpt #: 76 total cpu time spent up to now is 14.8 secs Computing kpt #: 77 total cpu time spent up to now is 14.9 secs Computing kpt #: 78 total cpu time spent up to now is 15.1 secs Computing kpt #: 79 total cpu time spent up to now is 15.2 secs Computing kpt #: 80 total cpu time spent up to now is 15.4 secs Computing kpt #: 81 total cpu time spent up to now is 15.5 secs Computing kpt #: 82 total cpu time spent up to now is 15.6 secs Computing kpt #: 83 total cpu time spent up to now is 15.8 secs Computing kpt #: 84 total cpu time spent up to now is 15.9 secs Computing kpt #: 85 total cpu time spent up to now is 16.1 secs Computing kpt #: 86 total cpu time spent up to now is 16.2 secs Computing kpt #: 87 total cpu time spent up to now is 16.4 secs Computing kpt #: 88 total cpu time spent up to now is 16.5 secs Computing kpt #: 89 total cpu time spent up to now is 16.7 secs Computing kpt #: 90 total cpu time spent up to now is 16.8 secs Computing kpt #: 91 total cpu time spent up to now is 16.9 secs Computing kpt #: 92 total cpu time spent up to now is 17.1 secs Computing kpt #: 93 total cpu time spent up to now is 17.2 secs Computing kpt #: 94 total cpu time spent up to now is 17.4 secs Computing kpt #: 95 total cpu time spent up to now is 17.5 secs Computing kpt #: 96 total cpu time spent up to now is 17.7 secs Computing kpt #: 97 total cpu time spent up to now is 17.9 secs Computing kpt #: 98 total cpu time spent up to now is 18.0 secs Computing kpt #: 99 total cpu time spent up to now is 18.2 secs Computing kpt #: 100 total cpu time spent up to now is 18.3 secs Computing kpt #: 101 total cpu time spent up to now is 18.5 secs Computing kpt #: 102 total cpu time spent up to now is 18.7 secs Computing kpt #: 103 total cpu time spent up to now is 18.8 secs Computing kpt #: 104 total cpu time spent up to now is 19.0 secs Computing kpt #: 105 total cpu time spent up to now is 19.2 secs Computing kpt #: 106 total cpu time spent up to now is 19.3 secs Computing kpt #: 107 total cpu time spent up to now is 19.5 secs Computing kpt #: 108 total cpu time spent up to now is 19.6 secs Computing kpt #: 109 total cpu time spent up to now is 19.8 secs Computing kpt #: 110 total cpu time spent up to now is 19.9 secs Computing kpt #: 111 total cpu time spent up to now is 20.1 secs Computing kpt #: 112 total cpu time spent up to now is 20.2 secs Computing kpt #: 113 total cpu time spent up to now is 20.4 secs Computing kpt #: 114 total cpu time spent up to now is 20.5 secs Computing kpt #: 115 total cpu time spent up to now is 20.7 secs Computing kpt #: 116 total cpu time spent up to now is 20.8 secs Computing kpt #: 117 total cpu time spent up to now is 21.0 secs Computing kpt #: 118 total cpu time spent up to now is 21.1 secs Computing kpt #: 119 total cpu time spent up to now is 21.2 secs Computing kpt #: 120 total cpu time spent up to now is 21.4 secs Computing kpt #: 121 total cpu time spent up to now is 21.5 secs Computing kpt #: 122 total cpu time spent up to now is 21.7 secs Computing kpt #: 123 total cpu time spent up to now is 21.8 secs Computing kpt #: 124 total cpu time spent up to now is 22.0 secs Computing kpt #: 125 total cpu time spent up to now is 22.1 secs Computing kpt #: 126 total cpu time spent up to now is 22.2 secs Computing kpt #: 127 total cpu time spent up to now is 22.4 secs Computing kpt #: 128 total cpu time spent up to now is 22.5 secs Computing kpt #: 129 total cpu time spent up to now is 22.7 secs Computing kpt #: 130 total cpu time spent up to now is 22.8 secs Computing kpt #: 131 total cpu time spent up to now is 23.0 secs Computing kpt #: 132 total cpu time spent up to now is 23.1 secs Computing kpt #: 133 total cpu time spent up to now is 23.2 secs Computing kpt #: 134 total cpu time spent up to now is 23.4 secs Computing kpt #: 135 total cpu time spent up to now is 23.5 secs Computing kpt #: 136 total cpu time spent up to now is 23.7 secs Computing kpt #: 137 total cpu time spent up to now is 23.8 secs Computing kpt #: 138 total cpu time spent up to now is 24.0 secs Computing kpt #: 139 total cpu time spent up to now is 24.1 secs Computing kpt #: 140 total cpu time spent up to now is 24.3 secs Computing kpt #: 141 total cpu time spent up to now is 24.4 secs Computing kpt #: 142 total cpu time spent up to now is 24.6 secs Computing kpt #: 143 total cpu time spent up to now is 24.7 secs Computing kpt #: 144 total cpu time spent up to now is 24.9 secs Computing kpt #: 145 total cpu time spent up to now is 25.1 secs Computing kpt #: 146 total cpu time spent up to now is 25.3 secs Computing kpt #: 147 total cpu time spent up to now is 25.4 secs Computing kpt #: 148 total cpu time spent up to now is 25.6 secs Computing kpt #: 149 total cpu time spent up to now is 25.8 secs Computing kpt #: 150 total cpu time spent up to now is 26.1 secs Computing kpt #: 151 total cpu time spent up to now is 26.3 secs Computing kpt #: 152 total cpu time spent up to now is 26.5 secs Computing kpt #: 153 total cpu time spent up to now is 26.7 secs Computing kpt #: 154 total cpu time spent up to now is 26.9 secs Computing kpt #: 155 total cpu time spent up to now is 27.1 secs Computing kpt #: 156 total cpu time spent up to now is 27.3 secs Computing kpt #: 157 total cpu time spent up to now is 27.5 secs Computing kpt #: 158 total cpu time spent up to now is 27.7 secs Computing kpt #: 159 total cpu time spent up to now is 27.9 secs Computing kpt #: 160 total cpu time spent up to now is 28.1 secs Computing kpt #: 161 total cpu time spent up to now is 28.3 secs Computing kpt #: 162 total cpu time spent up to now is 28.4 secs Computing kpt #: 163 total cpu time spent up to now is 28.6 secs Computing kpt #: 164 total cpu time spent up to now is 28.8 secs Computing kpt #: 165 total cpu time spent up to now is 29.0 secs Computing kpt #: 166 total cpu time spent up to now is 29.2 secs Computing kpt #: 167 total cpu time spent up to now is 29.4 secs Computing kpt #: 168 total cpu time spent up to now is 29.6 secs Computing kpt #: 169 total cpu time spent up to now is 29.8 secs Computing kpt #: 170 total cpu time spent up to now is 29.9 secs Computing kpt #: 171 total cpu time spent up to now is 30.1 secs Computing kpt #: 172 total cpu time spent up to now is 30.3 secs Computing kpt #: 173 total cpu time spent up to now is 30.5 secs Computing kpt #: 174 total cpu time spent up to now is 30.7 secs Computing kpt #: 175 total cpu time spent up to now is 30.8 secs Computing kpt #: 176 total cpu time spent up to now is 31.0 secs Computing kpt #: 177 total cpu time spent up to now is 31.2 secs Computing kpt #: 178 total cpu time spent up to now is 31.3 secs Computing kpt #: 179 total cpu time spent up to now is 31.5 secs Computing kpt #: 180 total cpu time spent up to now is 31.7 secs Computing kpt #: 181 total cpu time spent up to now is 31.8 secs Computing kpt #: 182 total cpu time spent up to now is 32.0 secs Computing kpt #: 183 total cpu time spent up to now is 32.2 secs Computing kpt #: 184 total cpu time spent up to now is 32.3 secs Computing kpt #: 185 total cpu time spent up to now is 32.5 secs Computing kpt #: 186 total cpu time spent up to now is 32.6 secs Computing kpt #: 187 total cpu time spent up to now is 32.8 secs Computing kpt #: 188 total cpu time spent up to now is 33.0 secs Computing kpt #: 189 total cpu time spent up to now is 33.1 secs Computing kpt #: 190 total cpu time spent up to now is 33.3 secs Computing kpt #: 191 total cpu time spent up to now is 33.4 secs Computing kpt #: 192 total cpu time spent up to now is 33.6 secs Computing kpt #: 193 total cpu time spent up to now is 33.7 secs Computing kpt #: 194 total cpu time spent up to now is 33.9 secs Computing kpt #: 195 total cpu time spent up to now is 34.1 secs Computing kpt #: 196 total cpu time spent up to now is 34.2 secs Computing kpt #: 197 total cpu time spent up to now is 34.4 secs Computing kpt #: 198 total cpu time spent up to now is 34.5 secs Computing kpt #: 199 total cpu time spent up to now is 34.7 secs Computing kpt #: 200 total cpu time spent up to now is 34.8 secs Computing kpt #: 201 total cpu time spent up to now is 35.1 secs Computing kpt #: 202 total cpu time spent up to now is 35.2 secs Computing kpt #: 203 total cpu time spent up to now is 35.4 secs Computing kpt #: 204 total cpu time spent up to now is 35.5 secs Computing kpt #: 205 total cpu time spent up to now is 35.7 secs Computing kpt #: 206 total cpu time spent up to now is 35.8 secs Computing kpt #: 207 total cpu time spent up to now is 36.0 secs Computing kpt #: 208 total cpu time spent up to now is 36.1 secs Computing kpt #: 209 total cpu time spent up to now is 36.3 secs Computing kpt #: 210 total cpu time spent up to now is 36.4 secs Computing kpt #: 211 total cpu time spent up to now is 36.6 secs Computing kpt #: 212 total cpu time spent up to now is 36.7 secs Computing kpt #: 213 total cpu time spent up to now is 36.9 secs Computing kpt #: 214 total cpu time spent up to now is 37.1 secs Computing kpt #: 215 total cpu time spent up to now is 37.2 secs Computing kpt #: 216 total cpu time spent up to now is 37.3 secs Computing kpt #: 217 total cpu time spent up to now is 37.5 secs Computing kpt #: 218 total cpu time spent up to now is 37.7 secs Computing kpt #: 219 total cpu time spent up to now is 37.8 secs Computing kpt #: 220 total cpu time spent up to now is 38.0 secs Computing kpt #: 221 total cpu time spent up to now is 38.1 secs Computing kpt #: 222 total cpu time spent up to now is 38.3 secs Computing kpt #: 223 total cpu time spent up to now is 38.5 secs Computing kpt #: 224 total cpu time spent up to now is 38.6 secs Computing kpt #: 225 total cpu time spent up to now is 38.8 secs Computing kpt #: 226 total cpu time spent up to now is 38.9 secs Computing kpt #: 227 total cpu time spent up to now is 39.1 secs Computing kpt #: 228 total cpu time spent up to now is 39.3 secs Computing kpt #: 229 total cpu time spent up to now is 39.4 secs Computing kpt #: 230 total cpu time spent up to now is 39.6 secs Computing kpt #: 231 total cpu time spent up to now is 39.7 secs Computing kpt #: 232 total cpu time spent up to now is 39.9 secs Computing kpt #: 233 total cpu time spent up to now is 40.0 secs Computing kpt #: 234 total cpu time spent up to now is 40.2 secs Computing kpt #: 235 total cpu time spent up to now is 40.4 secs Computing kpt #: 236 total cpu time spent up to now is 40.5 secs Computing kpt #: 237 total cpu time spent up to now is 40.7 secs Computing kpt #: 238 total cpu time spent up to now is 40.8 secs Computing kpt #: 239 total cpu time spent up to now is 41.0 secs Computing kpt #: 240 total cpu time spent up to now is 41.2 secs Computing kpt #: 241 total cpu time spent up to now is 41.3 secs Computing kpt #: 242 total cpu time spent up to now is 41.5 secs Computing kpt #: 243 total cpu time spent up to now is 41.7 secs Computing kpt #: 244 total cpu time spent up to now is 41.8 secs Computing kpt #: 245 total cpu time spent up to now is 42.0 secs Computing kpt #: 246 total cpu time spent up to now is 42.2 secs Computing kpt #: 247 total cpu time spent up to now is 42.3 secs Computing kpt #: 248 total cpu time spent up to now is 42.5 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 43.2 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 43.5 secs Computing kpt #: 256 total cpu time spent up to now is 43.6 secs Computing kpt #: 257 total cpu time spent up to now is 43.8 secs Computing kpt #: 258 total cpu time spent up to now is 43.9 secs Computing kpt #: 259 total cpu time spent up to now is 44.1 secs Computing kpt #: 260 total cpu time spent up to now is 44.2 secs Computing kpt #: 261 total cpu time spent up to now is 44.3 secs Computing kpt #: 262 total cpu time spent up to now is 44.5 secs Computing kpt #: 263 total cpu time spent up to now is 44.6 secs Computing kpt #: 264 total cpu time spent up to now is 44.8 secs Computing kpt #: 265 total cpu time spent up to now is 44.9 secs Computing kpt #: 266 total cpu time spent up to now is 45.1 secs Computing kpt #: 267 total cpu time spent up to now is 45.2 secs Computing kpt #: 268 total cpu time spent up to now is 45.4 secs 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total cpu time spent up to now is 47.8 secs Computing kpt #: 285 total cpu time spent up to now is 48.0 secs Computing kpt #: 286 total cpu time spent up to now is 48.1 secs Computing kpt #: 287 total cpu time spent up to now is 48.3 secs Computing kpt #: 288 total cpu time spent up to now is 48.5 secs Computing kpt #: 289 total cpu time spent up to now is 48.6 secs Computing kpt #: 290 total cpu time spent up to now is 48.7 secs Computing kpt #: 291 total cpu time spent up to now is 48.9 secs Computing kpt #: 292 total cpu time spent up to now is 49.0 secs Computing kpt #: 293 total cpu time spent up to now is 49.2 secs Computing kpt #: 294 total cpu time spent up to now is 49.3 secs Computing kpt #: 295 total cpu time spent up to now is 49.5 secs Computing kpt #: 296 total cpu time spent up to now is 49.6 secs Computing kpt #: 297 total cpu time spent up to now is 49.8 secs Computing kpt #: 298 total cpu time spent up to now is 49.9 secs Computing kpt #: 299 total cpu time spent up to now is 50.1 secs Computing kpt #: 300 total cpu time spent up to now is 50.2 secs Computing kpt #: 301 total cpu time spent up to now is 50.4 secs Computing kpt #: 302 total cpu time spent up to now is 50.5 secs Computing kpt #: 303 total cpu time spent up to now is 50.7 secs Computing kpt #: 304 total cpu time spent up to now is 50.8 secs Computing kpt #: 305 total cpu time spent up to now is 51.0 secs Computing kpt #: 306 total cpu time spent up to now is 51.1 secs Computing kpt #: 307 total cpu time spent up to now is 51.3 secs Computing kpt #: 308 total cpu time spent up to now is 51.4 secs Computing kpt #: 309 total cpu time spent up to now is 51.6 secs Computing kpt #: 310 total cpu time spent up to now is 51.7 secs Computing kpt #: 311 total cpu time spent up to now is 51.9 secs Computing kpt #: 312 total cpu time spent up to now is 52.1 secs Computing kpt #: 313 total cpu time spent up to now is 52.2 secs Computing kpt #: 314 total cpu time spent up to now is 52.4 secs Computing kpt #: 315 total cpu time spent up to now is 52.6 secs Computing kpt #: 316 total cpu time spent up to now is 52.7 secs Computing kpt #: 317 total cpu time spent up to now is 52.9 secs Computing kpt #: 318 total cpu time spent up to now is 53.0 secs Computing kpt #: 319 total cpu time spent up to now is 53.2 secs Computing kpt #: 320 total cpu time spent up to now is 53.4 secs Computing kpt #: 321 total cpu time spent up to now is 53.5 secs Computing kpt #: 322 total cpu time spent up to now is 53.7 secs Computing kpt #: 323 total cpu time spent up to now is 53.8 secs Computing kpt #: 324 total cpu time spent up to now is 54.0 secs Computing kpt #: 325 total cpu time spent up to now is 54.2 secs Computing kpt #: 326 total cpu time spent up to now is 54.3 secs Computing kpt #: 327 total cpu time spent up to now is 54.5 secs Computing kpt #: 328 total cpu time spent up to now is 54.6 secs Computing kpt #: 329 total cpu time spent up to now is 54.8 secs Computing kpt #: 330 total cpu time spent up to now is 55.0 secs Computing kpt #: 331 total cpu time spent up to now is 55.1 secs Computing kpt #: 332 total cpu time spent up to now is 55.3 secs Computing kpt #: 333 total cpu time spent up to now is 55.4 secs Computing kpt #: 334 total cpu time spent up to now is 55.6 secs Computing kpt #: 335 total cpu time spent up to now is 55.8 secs Computing kpt #: 336 total cpu time spent up to now is 55.9 secs Computing kpt #: 337 total cpu time spent up to now is 56.1 secs Computing kpt #: 338 total cpu time spent up to now is 56.3 secs Computing kpt #: 339 total cpu time spent up to now is 56.4 secs Computing kpt #: 340 total cpu time spent up to now is 56.6 secs Computing kpt #: 341 total cpu time spent up to now is 56.7 secs Computing kpt #: 342 total cpu time spent up to now is 56.9 secs Computing kpt #: 343 total cpu time spent up to now is 57.1 secs Computing kpt #: 344 total cpu time spent up to now is 57.2 secs Computing kpt #: 345 total cpu time spent up to now is 57.4 secs Computing kpt #: 346 total cpu time spent up to now is 57.6 secs Computing kpt #: 347 total cpu time spent up to now is 57.7 secs Computing kpt #: 348 total cpu time spent up to now is 57.9 secs Computing kpt #: 349 total cpu time spent up to now is 58.1 secs Computing kpt #: 350 total cpu time spent up to now is 58.2 secs Computing kpt #: 351 total cpu time spent up to now is 58.4 secs Computing kpt #: 352 total cpu time spent up to now is 58.5 secs Computing kpt #: 353 total cpu time spent up to now is 58.7 secs ethr = 1.00E-07, avg # of iterations = 15.1 total cpu time spent up to now is 58.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.7686 -42.7686 -9.0802 -9.0802 1.7899 1.7899 2.9168 2.9168 2.9168 2.9168 6.8567 6.8567 10.8704 10.8704 10.8704 10.8704 10.9127 10.9127 k = 0.0094-0.0054 0.0077 ( 6383 PWs) bands (ev): -42.7686 -42.7686 -9.0796 -9.0796 1.7882 1.7882 2.9135 2.9135 2.9154 2.9154 6.8619 6.8619 10.8655 10.8655 10.8709 10.8709 10.9113 10.9113 k = 0.0189-0.0109 0.0154 ( 6391 PWs) bands (ev): -42.7686 -42.7686 -9.0780 -9.0780 1.7829 1.7829 2.9037 2.9037 2.9110 2.9110 6.8774 6.8774 10.8482 10.8482 10.8726 10.8726 10.9104 10.9104 k = 0.0283-0.0163 0.0231 ( 6391 PWs) bands (ev): -42.7686 -42.7686 -9.0752 -9.0752 1.7742 1.7742 2.8875 2.8875 2.9038 2.9038 6.9030 6.9030 10.8159 10.8159 10.8756 10.8756 10.9134 10.9134 k = 0.0377-0.0218 0.0308 ( 6399 PWs) bands (ev): -42.7686 -42.7686 -9.0714 -9.0714 1.7621 1.7621 2.8652 2.8652 2.8937 2.8937 6.9386 6.9386 10.7701 10.7701 10.8798 10.8798 10.9203 10.9203 k = 0.0472-0.0272 0.0385 ( 6399 PWs) bands (ev): -42.7686 -42.7686 -9.0665 -9.0665 1.7464 1.7464 2.8372 2.8372 2.8808 2.8808 6.9837 6.9837 10.7133 10.7133 10.8856 10.8856 10.9303 10.9303 k = 0.0566-0.0327 0.0462 ( 6407 PWs) bands (ev): -42.7686 -42.7686 -9.0606 -9.0606 1.7274 1.7274 2.8039 2.8039 2.8653 2.8653 7.0378 7.0378 10.6474 10.6474 10.8929 10.8929 10.9431 10.9431 k = 0.0660-0.0381 0.0539 ( 6403 PWs) bands (ev): -42.7686 -42.7686 -9.0536 -9.0536 1.7050 1.7050 2.7659 2.7659 2.8473 2.8473 7.1006 7.1006 10.5744 10.5744 10.9021 10.9021 10.9585 10.9585 k = 0.0755-0.0436 0.0616 ( 6411 PWs) bands (ev): -42.7686 -42.7686 -9.0455 -9.0455 1.6793 1.6793 2.7236 2.7236 2.8267 2.8267 7.1713 7.1713 10.4957 10.4957 10.9132 10.9132 10.9766 10.9766 k = 0.0849-0.0490 0.0693 ( 6411 PWs) bands (ev): -42.7686 -42.7686 -9.0364 -9.0364 1.6503 1.6503 2.6777 2.6777 2.8039 2.8039 7.2496 7.2496 10.4128 10.4128 10.8615 10.8615 10.9265 10.9265 k = 0.0943-0.0545 0.0770 ( 6411 PWs) bands (ev): -42.7686 -42.7686 -9.0263 -9.0263 1.6180 1.6180 2.6287 2.6287 2.7789 2.7789 7.3348 7.3348 10.3269 10.3269 10.6864 10.6864 10.9419 10.9419 k = 0.1038-0.0599 0.0847 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -9.0153 -9.0153 1.5826 1.5826 2.5771 2.5771 2.7519 2.7519 7.4263 7.4263 10.2387 10.2387 10.5150 10.5150 10.9598 10.9598 k = 0.1132-0.0654 0.0924 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -9.0032 -9.0032 1.5440 1.5440 2.5235 2.5235 2.7230 2.7230 7.5235 7.5235 10.1492 10.1492 10.3481 10.3481 10.9801 10.9801 k = 0.1226-0.0708 0.1001 ( 6399 PWs) bands (ev): -42.7685 -42.7685 -8.9903 -8.9903 1.5024 1.5024 2.4683 2.4683 2.6924 2.6924 7.6257 7.6257 10.0590 10.0590 10.1861 10.1861 11.0030 11.0030 k = 0.1321-0.0763 0.1078 ( 6415 PWs) bands (ev): -42.7685 -42.7685 -8.9764 -8.9764 1.4578 1.4578 2.4121 2.4121 2.6604 2.6604 7.7321 7.7321 9.9687 9.9687 10.0295 10.0295 11.0284 11.0284 k = 0.1415-0.0817 0.1155 ( 6407 PWs) bands (ev): -42.7685 -42.7685 -8.9617 -8.9617 1.4103 1.4103 2.3551 2.3551 2.6269 2.6269 7.8418 7.8418 9.8786 9.8786 9.8792 9.8792 11.0565 11.0565 k = 0.1509-0.0871 0.1232 ( 6407 PWs) bands (ev): -42.7685 -42.7685 -8.9461 -8.9461 1.3601 1.3601 2.2979 2.2979 2.5923 2.5923 7.9536 7.9536 9.7361 9.7361 9.7891 9.7891 11.0873 11.0873 k = 0.1604-0.0926 0.1309 ( 6414 PWs) bands (ev): -42.7685 -42.7685 -8.9297 -8.9297 1.3073 1.3073 2.2407 2.2407 2.5566 2.5566 8.0656 8.0656 9.6018 9.6018 9.7006 9.7006 11.1207 11.1207 k = 0.1698-0.0980 0.1387 ( 6414 PWs) bands (ev): -42.7685 -42.7685 -8.9125 -8.9125 1.2519 1.2519 2.1839 2.1839 2.5202 2.5202 8.1752 8.1752 9.4789 9.4789 9.6133 9.6133 11.1568 11.1568 k = 0.1792-0.1035 0.1464 ( 6414 PWs) bands (ev): -42.7685 -42.7685 -8.8947 -8.8947 1.1942 1.1942 2.1277 2.1277 2.4830 2.4830 8.2776 8.2776 9.3717 9.3717 9.5274 9.5274 11.1955 11.1955 k = 0.1887-0.1089 0.1541 ( 6426 PWs) bands (ev): -42.7685 -42.7685 -8.8761 -8.8761 1.1344 1.1344 2.0724 2.0724 2.4453 2.4453 8.3651 8.3651 9.2879 9.2879 9.4431 9.4431 11.2368 11.2368 k = 0.1981-0.1144 0.1618 ( 6434 PWs) bands (ev): -42.7685 -42.7685 -8.8570 -8.8570 1.0727 1.0727 2.0180 2.0180 2.4073 2.4073 8.4255 8.4255 9.2393 9.2393 9.3605 9.3605 11.2807 11.2807 k = 0.2075-0.1198 0.1695 ( 6426 PWs) bands (ev): -42.7685 -42.7685 -8.8372 -8.8372 1.0093 1.0093 1.9648 1.9648 2.3690 2.3690 8.4463 8.4463 9.2383 9.2383 9.2799 9.2799 11.3271 11.3271 k = 0.2170-0.1253 0.1772 ( 6418 PWs) bands (ev): -42.7684 -42.7684 -8.8170 -8.8170 0.9444 0.9444 1.9129 1.9129 2.3307 2.3307 8.4246 8.4246 9.2012 9.2012 9.2876 9.2876 11.3759 11.3759 k = 0.2264-0.1307 0.1849 ( 6426 PWs) bands (ev): -42.7684 -42.7684 -8.7962 -8.7962 0.8784 0.8784 1.8624 1.8624 2.2924 2.2924 8.3707 8.3707 9.1246 9.1246 9.3767 9.3767 11.4272 11.4272 k = 0.2358-0.1362 0.1926 ( 6426 PWs) bands (ev): -42.7684 -42.7684 -8.7751 -8.7751 0.8114 0.8114 1.8133 1.8133 2.2543 2.2543 8.2979 8.2979 9.0502 9.0502 9.4919 9.4919 11.4808 11.4808 k = 0.2453-0.1416 0.2003 ( 6422 PWs) bands (ev): -42.7684 -42.7684 -8.7537 -8.7537 0.7437 0.7437 1.7656 1.7656 2.2166 2.2166 8.2157 8.2157 8.9780 8.9780 9.6236 9.6236 11.5366 11.5366 k = 0.2547-0.1471 0.2080 ( 6422 PWs) bands (ev): -42.7684 -42.7684 -8.7319 -8.7319 0.6757 0.6757 1.7195 1.7195 2.1793 2.1793 8.1296 8.1296 8.9081 8.9081 9.7660 9.7660 11.5946 11.5946 k = 0.2642-0.1525 0.2157 ( 6422 PWs) bands (ev): -42.7684 -42.7684 -8.7100 -8.7100 0.6076 0.6076 1.6749 1.6749 2.1426 2.1426 8.0427 8.0427 8.8406 8.8406 9.9156 9.9156 11.6547 11.6547 k = 0.2736-0.1580 0.2234 ( 6430 PWs) bands (ev): -42.7684 -42.7684 -8.6880 -8.6880 0.5396 0.5396 1.6320 1.6320 2.1066 2.1066 7.9568 7.9568 8.7755 8.7755 10.0704 10.0704 11.7168 11.7168 k = 0.2830-0.1634 0.2311 ( 6422 PWs) bands (ev): -42.7684 -42.7684 -8.6659 -8.6659 0.4720 0.4720 1.5906 1.5906 2.0713 2.0713 7.8731 7.8731 8.7128 8.7128 10.2290 10.2290 11.7809 11.7809 k = 0.2925-0.1688 0.2388 ( 6426 PWs) bands (ev): -42.7684 -42.7684 -8.6438 -8.6438 0.4052 0.4052 1.5508 1.5508 2.0369 2.0369 7.7920 7.7920 8.6526 8.6526 10.3903 10.3903 11.8467 11.8467 k = 0.3019-0.1743 0.2465 ( 6410 PWs) bands (ev): -42.7683 -42.7683 -8.6219 -8.6219 0.3393 0.3393 1.5126 1.5126 2.0035 2.0035 7.7141 7.7141 8.5950 8.5950 10.5536 10.5536 11.9143 11.9143 k = 0.3113-0.1797 0.2542 ( 6414 PWs) bands (ev): -42.7683 -42.7683 -8.6001 -8.6001 0.2746 0.2746 1.4760 1.4760 1.9711 1.9711 7.6395 7.6395 8.5399 8.5399 10.7180 10.7180 11.9836 11.9836 k = 0.3208-0.1852 0.2619 ( 6414 PWs) bands (ev): -42.7683 -42.7683 -8.5786 -8.5786 0.2113 0.2113 1.4412 1.4412 1.9398 1.9398 7.5685 7.5685 8.4873 8.4873 10.8828 10.8828 12.0545 12.0545 k = 0.3302-0.1906 0.2696 ( 6426 PWs) bands (ev): -42.7683 -42.7683 -8.5575 -8.5575 0.1497 0.1497 1.4079 1.4079 1.9097 1.9097 7.5012 7.5012 8.4373 8.4373 11.0474 11.0474 12.1270 12.1270 k = 0.3396-0.1961 0.2773 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5369 -8.5369 0.0900 0.0900 1.3764 1.3764 1.8809 1.8809 7.4375 7.4375 8.3900 8.3900 11.2107 11.2107 12.2012 12.2012 k = 0.3491-0.2015 0.2850 ( 6418 PWs) bands (ev): -42.7683 -42.7683 -8.5168 -8.5168 0.0325 0.0325 1.3465 1.3465 1.8534 1.8534 7.3776 7.3776 8.3453 8.3453 11.3719 11.3719 12.2771 12.2771 k = 0.3585-0.2070 0.2927 ( 6426 PWs) bands (ev): -42.7683 -42.7683 -8.4974 -8.4974 -0.0227 -0.0227 1.3184 1.3184 1.8273 1.8273 7.3215 7.3215 8.3032 8.3032 11.5297 11.5297 12.3549 12.3549 k = 0.3679-0.2124 0.3004 ( 6418 PWs) bands (ev): -42.7683 -42.7683 -8.4787 -8.4787 -0.0754 -0.0754 1.2920 1.2920 1.8027 1.8027 7.2691 7.2691 8.2638 8.2638 11.6829 11.6829 12.4350 12.4350 k = 0.3774-0.2179 0.3081 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4608 -8.4608 -0.1254 -0.1254 1.2673 1.2673 1.7795 1.7795 7.2204 7.2204 8.2271 8.2271 11.8298 11.8298 12.5178 12.5178 k = 0.3868-0.2233 0.3158 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4438 -8.4438 -0.1724 -0.1724 1.2444 1.2444 1.7579 1.7579 7.1755 7.1755 8.1930 8.1930 11.9685 11.9685 12.6037 12.6037 k = 0.3962-0.2288 0.3235 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4278 -8.4278 -0.2164 -0.2164 1.2233 1.2233 1.7379 1.7379 7.1343 7.1343 8.1616 8.1616 12.0973 12.0973 12.6933 12.6933 k = 0.4057-0.2342 0.3312 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4129 -8.4129 -0.2571 -0.2571 1.2039 1.2039 1.7194 1.7194 7.0968 7.0968 8.1330 8.1330 12.2144 12.2144 12.7865 12.7865 k = 0.4151-0.2397 0.3389 ( 6426 PWs) bands (ev): -42.7682 -42.7682 -8.3991 -8.3991 -0.2945 -0.2945 1.1864 1.1864 1.7027 1.7027 7.0630 7.0630 8.1070 8.1070 12.3187 12.3187 12.8827 12.8827 k = 0.4245-0.2451 0.3466 ( 6418 PWs) bands (ev): -42.7682 -42.7682 -8.3866 -8.3866 -0.3282 -0.3282 1.1706 1.1706 1.6876 1.6876 7.0327 7.0327 8.0838 8.0838 12.4097 12.4097 12.9802 12.9802 k = 0.4340-0.2505 0.3543 ( 6418 PWs) bands (ev): -42.7682 -42.7682 -8.3754 -8.3754 -0.3584 -0.3584 1.1567 1.1567 1.6742 1.6742 7.0061 7.0061 8.0632 8.0632 12.4880 12.4880 13.0430 13.0430 k = 0.4434-0.2560 0.3620 ( 6422 PWs) bands (ev): -42.7682 -42.7682 -8.3655 -8.3655 -0.3847 -0.3847 1.1446 1.1446 1.6626 1.6626 6.9831 6.9831 8.0455 8.0455 12.5541 12.5541 13.0888 13.0888 k = 0.4528-0.2614 0.3697 ( 6422 PWs) bands (ev): -42.7682 -42.7682 -8.3570 -8.3570 -0.4072 -0.4072 1.1344 1.1344 1.6527 1.6527 6.9637 6.9637 8.0304 8.0304 12.6090 12.6090 13.1288 13.1288 k = 0.4623-0.2669 0.3774 ( 6418 PWs) bands (ev): -42.7682 -42.7682 -8.3500 -8.3500 -0.4256 -0.4256 1.1260 1.1260 1.6446 1.6446 6.9478 6.9478 8.0181 8.0181 12.6532 12.6532 13.1625 13.1625 k = 0.4717-0.2723 0.3851 ( 6426 PWs) bands (ev): -42.7682 -42.7682 -8.3446 -8.3446 -0.4401 -0.4401 1.1194 1.1194 1.6383 1.6383 6.9355 6.9355 8.0085 8.0085 12.6872 12.6872 13.1894 13.1894 k = 0.4811-0.2778 0.3928 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3406 -8.3406 -0.4505 -0.4505 1.1148 1.1148 1.6338 1.6338 6.9267 6.9267 8.0016 8.0016 12.7114 12.7114 13.2089 13.2089 k = 0.4906-0.2832 0.4005 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3383 -8.3383 -0.4567 -0.4567 1.1120 1.1120 1.6311 1.6311 6.9214 6.9214 7.9975 7.9975 12.7259 12.7259 13.2207 13.2207 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4588 -0.4588 1.1110 1.1110 1.6301 1.6301 6.9197 6.9197 7.9961 7.9961 12.7307 12.7307 13.2247 13.2247 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4588 -0.4588 1.1110 1.1110 1.6301 1.6301 6.9197 6.9197 7.9961 7.9961 12.7307 12.7307 13.2247 13.2247 k = 0.5000-0.2780 0.4158 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4579 -0.4579 1.1100 1.1100 1.6288 1.6288 6.9227 6.9227 8.0006 8.0006 12.7243 12.7243 13.2158 13.2158 k = 0.5000-0.2673 0.4234 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4551 -0.4551 1.1071 1.1071 1.6250 1.6250 6.9318 6.9318 8.0139 8.0139 12.7038 12.7038 13.1904 13.1904 k = 0.5000-0.2566 0.4309 ( 6432 PWs) bands (ev): -42.7682 -42.7682 -8.3376 -8.3376 -0.4504 -0.4504 1.1022 1.1022 1.6186 1.6186 6.9470 6.9470 8.0360 8.0360 12.6661 12.6661 13.1523 13.1523 k = 0.5000-0.2459 0.4385 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3376 -8.3376 -0.4439 -0.4439 1.0952 1.0952 1.6100 1.6100 6.9682 6.9682 8.0667 8.0667 12.6066 12.6066 13.1075 13.1075 k = 0.5000-0.2352 0.4460 ( 6436 PWs) bands (ev): -42.7682 -42.7682 -8.3377 -8.3377 -0.4356 -0.4356 1.0861 1.0861 1.5992 1.5992 6.9954 6.9954 8.1060 8.1060 12.5226 12.5226 13.0616 13.0616 k = 0.5000-0.2245 0.4536 ( 6442 PWs) bands (ev): -42.7682 -42.7682 -8.3378 -8.3378 -0.4255 -0.4255 1.0750 1.0750 1.5867 1.5867 7.0284 7.0284 8.1536 8.1536 12.4148 12.4148 13.0157 13.0157 k = 0.5000-0.2138 0.4612 ( 6438 PWs) bands (ev): -42.7682 -42.7682 -8.3379 -8.3379 -0.4137 -0.4137 1.0616 1.0616 1.5727 1.5727 7.0674 7.0674 8.2093 8.2093 12.2868 12.2868 12.9672 12.9672 k = 0.5000-0.2031 0.4687 ( 6442 PWs) bands (ev): -42.7682 -42.7682 -8.3380 -8.3380 -0.4001 -0.4001 1.0460 1.0460 1.5576 1.5576 7.1121 7.1121 8.2728 8.2728 12.1436 12.1436 12.9121 12.9121 k = 0.5000-0.1925 0.4763 ( 6438 PWs) bands (ev): -42.7682 -42.7682 -8.3381 -8.3381 -0.3848 -0.3848 1.0280 1.0280 1.5417 1.5417 7.1626 7.1626 8.3439 8.3439 11.9895 11.9895 12.8474 12.8474 k = 0.5000-0.1818 0.4838 ( 6442 PWs) bands (ev): -42.7682 -42.7682 -8.3383 -8.3383 -0.3680 -0.3680 1.0078 1.0078 1.5255 1.5255 7.2186 7.2186 8.4222 8.4222 11.8278 11.8278 12.7721 12.7721 k = 0.5000-0.1711 0.4914 ( 6456 PWs) bands (ev): -42.7682 -42.7682 -8.3384 -8.3384 -0.3496 -0.3496 0.9853 0.9853 1.5091 1.5091 7.2801 7.2801 8.5075 8.5075 11.6613 11.6613 12.6866 12.6866 k = 0.5000-0.1604 0.4990 ( 6460 PWs) bands (ev): -42.7682 -42.7682 -8.3386 -8.3386 -0.3297 -0.3297 0.9606 0.9606 1.4930 1.4930 7.3470 7.3470 8.5993 8.5993 11.4916 11.4916 12.5915 12.5915 k = 0.5000-0.1497 0.5065 ( 6452 PWs) bands (ev): -42.7682 -42.7682 -8.3387 -8.3387 -0.3085 -0.3085 0.9338 0.9338 1.4774 1.4774 7.4191 7.4191 8.6974 8.6974 11.3203 11.3203 12.4878 12.4878 k = 0.5000-0.1390 0.5141 ( 6456 PWs) bands (ev): -42.7682 -42.7682 -8.3389 -8.3389 -0.2861 -0.2861 0.9051 0.9051 1.4626 1.4626 7.4963 7.4963 8.8014 8.8014 11.1486 11.1486 12.3765 12.3765 k = 0.5000-0.1283 0.5217 ( 6448 PWs) bands (ev): -42.7682 -42.7682 -8.3390 -8.3390 -0.2625 -0.2625 0.8749 0.8749 1.4486 1.4486 7.5784 7.5784 8.9110 8.9110 10.9773 10.9773 12.2584 12.2584 k = 0.5000-0.1176 0.5292 ( 6446 PWs) bands (ev): -42.7682 -42.7682 -8.3392 -8.3392 -0.2381 -0.2381 0.8433 0.8433 1.4357 1.4357 7.6652 7.6652 9.0257 9.0257 10.8072 10.8072 12.1342 12.1342 k = 0.5000-0.1069 0.5368 ( 6454 PWs) bands (ev): -42.7682 -42.7682 -8.3393 -8.3393 -0.2129 -0.2129 0.8108 0.8108 1.4238 1.4238 7.7565 7.7565 9.1452 9.1452 10.6390 10.6390 12.0048 12.0048 k = 0.5000-0.0962 0.5443 ( 6450 PWs) bands (ev): -42.7682 -42.7682 -8.3394 -8.3394 -0.1874 -0.1874 0.7779 0.7779 1.4131 1.4131 7.8520 7.8520 9.2690 9.2690 10.4734 10.4734 11.8706 11.8706 k = 0.5000-0.0855 0.5519 ( 6454 PWs) bands (ev): -42.7682 -42.7682 -8.3396 -8.3396 -0.1618 -0.1618 0.7451 0.7451 1.4036 1.4036 7.9513 7.9513 9.3967 9.3967 10.3111 10.3111 11.7326 11.7326 k = 0.5000-0.0748 0.5595 ( 6456 PWs) bands (ev): -42.7682 -42.7682 -8.3397 -8.3397 -0.1365 -0.1365 0.7129 0.7129 1.3952 1.3952 8.0538 8.0538 9.5275 9.5275 10.1534 10.1534 11.5912 11.5912 k = 0.5000-0.0642 0.5670 ( 6462 PWs) bands (ev): -42.7682 -42.7682 -8.3398 -8.3398 -0.1121 -0.1121 0.6822 0.6822 1.3879 1.3879 8.1588 8.1588 9.6594 9.6594 10.0025 10.0025 11.4473 11.4473 k = 0.5000-0.0535 0.5746 ( 6454 PWs) bands (ev): -42.7682 -42.7682 -8.3399 -8.3399 -0.0892 -0.0892 0.6536 0.6536 1.3818 1.3818 8.2651 8.2651 9.7714 9.7714 9.8805 9.8805 11.3015 11.3015 k = 0.5000-0.0428 0.5821 ( 6446 PWs) bands (ev): -42.7682 -42.7682 -8.3400 -8.3400 -0.0685 -0.0685 0.6281 0.6281 1.3769 1.3769 8.3707 8.3707 9.6965 9.6965 9.9559 9.9559 11.1546 11.1546 k = 0.5000-0.0321 0.5897 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3400 -8.3400 -0.0510 -0.0510 0.6068 0.6068 1.3730 1.3730 8.4720 8.4720 9.5736 9.5736 10.0923 10.0923 11.0078 11.0078 k = 0.5000-0.0214 0.5973 ( 6438 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0376 -0.0376 0.5905 0.5905 1.3703 1.3703 8.5621 8.5621 9.4658 9.4658 10.2317 10.2317 10.8630 10.8630 k = 0.5000-0.0107 0.6048 ( 6438 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0292 -0.0292 0.5803 0.5803 1.3687 1.3687 8.6287 8.6287 9.3883 9.3883 10.3643 10.3643 10.7274 10.7274 k = 0.5000-0.0000 0.6124 ( 6476 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0262 -0.0262 0.5769 0.5769 1.3681 1.3681 8.6542 8.6542 9.3591 9.3591 10.4424 10.4424 10.6485 10.6485 k = 0.5000-0.0000 0.6124 ( 6476 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0262 -0.0262 0.5769 0.5769 1.3681 1.3681 8.6542 8.6542 9.3591 9.3591 10.4424 10.4424 10.6485 10.6485 k = 0.4934 0.0114 0.6124 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3403 -8.3403 -0.0277 -0.0277 0.5784 0.5784 1.3699 1.3699 8.6400 8.6400 9.3716 9.3716 10.4017 10.4017 10.6944 10.6944 k = 0.4868 0.0228 0.6124 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3408 -8.3408 -0.0318 -0.0318 0.5826 0.5826 1.3756 1.3756 8.5984 8.5984 9.4078 9.4078 10.3288 10.3288 10.7836 10.7836 k = 0.4803 0.0342 0.6124 ( 6455 PWs) bands (ev): -42.7682 -42.7682 -8.3416 -8.3416 -0.0381 -0.0381 0.5886 0.5886 1.3851 1.3851 8.5346 8.5346 9.4623 9.4623 10.2571 10.2571 10.8831 10.8831 k = 0.4737 0.0456 0.6124 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3426 -8.3426 -0.0463 -0.0463 0.5956 0.5956 1.3986 1.3986 8.4549 8.4549 9.5283 9.5283 10.1948 10.1948 10.9854 10.9854 k = 0.4671 0.0570 0.6124 ( 6451 PWs) bands (ev): -42.7682 -42.7682 -8.3437 -8.3437 -0.0559 -0.0559 0.6030 0.6030 1.4159 1.4159 8.3650 8.3650 9.5983 9.5983 10.1462 10.1462 11.0879 11.0879 k = 0.4605 0.0684 0.6124 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3451 -8.3451 -0.0664 -0.0664 0.6101 0.6101 1.4367 1.4367 8.2692 8.2692 9.6640 9.6640 10.1165 10.1165 11.1894 11.1894 k = 0.4539 0.0798 0.6124 ( 6453 PWs) bands (ev): -42.7682 -42.7682 -8.3465 -8.3465 -0.0773 -0.0773 0.6165 0.6165 1.4606 1.4606 8.1707 8.1707 9.7151 9.7151 10.1134 10.1134 11.2887 11.2887 k = 0.4474 0.0912 0.6124 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3479 -8.3479 -0.0884 -0.0884 0.6220 0.6220 1.4869 1.4869 8.0723 8.0723 9.7431 9.7431 10.1432 10.1432 11.3851 11.3851 k = 0.4408 0.1026 0.6124 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3494 -8.3494 -0.0993 -0.0993 0.6266 0.6266 1.5150 1.5150 7.9760 7.9760 9.7489 9.7489 10.2033 10.2033 11.4775 11.4775 k = 0.4342 0.1140 0.6124 ( 6443 PWs) bands (ev): -42.7682 -42.7682 -8.3509 -8.3509 -0.1098 -0.1098 0.6302 0.6302 1.5440 1.5440 7.8837 7.8837 9.7410 9.7410 10.2832 10.2832 11.5650 11.5650 k = 0.4276 0.1253 0.6124 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3523 -8.3523 -0.1196 -0.1196 0.6328 0.6328 1.5730 1.5730 7.7970 7.7970 9.7270 9.7270 10.3738 10.3738 11.6467 11.6467 k = 0.4211 0.1367 0.6124 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3536 -8.3536 -0.1286 -0.1286 0.6348 0.6348 1.6011 1.6011 7.7172 7.7172 9.7113 9.7113 10.4687 10.4687 11.7216 11.7216 k = 0.4145 0.1481 0.6124 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3547 -8.3547 -0.1367 -0.1367 0.6360 0.6360 1.6276 1.6276 7.6455 7.6455 9.6962 9.6962 10.5637 10.5637 11.7887 11.7887 k = 0.4079 0.1595 0.6124 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3558 -8.3558 -0.1437 -0.1437 0.6369 0.6369 1.6516 1.6516 7.5830 7.5830 9.6826 9.6826 10.6553 10.6553 11.8469 11.8469 k = 0.4013 0.1709 0.6124 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3567 -8.3567 -0.1495 -0.1495 0.6373 0.6373 1.6723 1.6723 7.5306 7.5306 9.6712 9.6712 10.7397 10.7397 11.8953 11.8953 k = 0.3947 0.1823 0.6124 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3574 -8.3574 -0.1541 -0.1541 0.6376 0.6376 1.6892 1.6892 7.4890 7.4890 9.6621 9.6621 10.8130 10.8130 11.9332 11.9332 k = 0.3882 0.1937 0.6124 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3579 -8.3579 -0.1574 -0.1574 0.6377 0.6377 1.7016 1.7016 7.4589 7.4589 9.6556 9.6556 10.8704 10.8704 11.9602 11.9602 k = 0.3816 0.2051 0.6124 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3582 -8.3582 -0.1594 -0.1594 0.6377 0.6377 1.7092 1.7092 7.4406 7.4406 9.6516 9.6516 10.9074 10.9074 11.9761 11.9761 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.3683 0.2126 0.6014 ( 6451 PWs) bands (ev): -42.7682 -42.7682 -8.3625 -8.3625 -0.1347 -0.1347 0.6068 0.6068 1.7379 1.7379 7.4672 7.4672 9.7927 9.7927 10.8015 10.8015 11.8860 11.8860 k = 0.3616 0.2088 0.5905 ( 6455 PWs) bands (ev): -42.7682 -42.7682 -8.3673 -8.3673 -0.1104 -0.1104 0.5804 0.5804 1.7656 1.7656 7.5003 7.5003 9.9276 9.9276 10.6873 10.6873 11.7898 11.7898 k = 0.3549 0.2049 0.5796 ( 6451 PWs) bands (ev): -42.7682 -42.7682 -8.3727 -8.3727 -0.0878 -0.0878 0.5597 0.5597 1.7947 1.7947 7.5339 7.5339 10.0503 10.0503 10.5793 10.5793 11.6934 11.6934 k = 0.3482 0.2010 0.5686 ( 6443 PWs) bands (ev): -42.7682 -42.7682 -8.3787 -8.3787 -0.0674 -0.0674 0.5455 0.5455 1.8250 1.8250 7.5679 7.5679 10.1521 10.1521 10.4825 10.4825 11.5974 11.5974 k = 0.3415 0.1972 0.5577 ( 6443 PWs) bands (ev): -42.7683 -42.7683 -8.3854 -8.3854 -0.0498 -0.0498 0.5385 0.5385 1.8565 1.8565 7.6024 7.6024 10.2109 10.2109 10.4158 10.4158 11.5021 11.5021 k = 0.3348 0.1933 0.5468 ( 6435 PWs) bands (ev): -42.7682 -42.7682 -8.3928 -8.3928 -0.0353 -0.0353 0.5392 0.5392 1.8889 1.8889 7.6374 7.6374 10.1875 10.1875 10.4159 10.4159 11.4080 11.4080 k = 0.3281 0.1894 0.5358 ( 6447 PWs) bands (ev): -42.7683 -42.7683 -8.4009 -8.4009 -0.0238 -0.0238 0.5478 0.5478 1.9222 1.9222 7.6730 7.6730 10.1137 10.1137 10.4497 10.4497 11.3153 11.3153 k = 0.3214 0.1856 0.5249 ( 6441 PWs) bands (ev): -42.7683 -42.7683 -8.4098 -8.4098 -0.0149 -0.0149 0.5641 0.5641 1.9561 1.9561 7.7090 7.7090 10.0297 10.0297 10.4774 10.4774 11.2246 11.2246 k = 0.3147 0.1817 0.5140 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.4194 -8.4194 -0.0080 -0.0080 0.5875 0.5875 1.9906 1.9906 7.7456 7.7456 9.9460 9.9460 10.4905 10.4905 11.1359 11.1359 k = 0.3080 0.1778 0.5030 ( 6427 PWs) bands (ev): -42.7683 -42.7683 -8.4297 -8.4297 -0.0022 -0.0022 0.6171 0.6171 2.0254 2.0254 7.7825 7.7825 9.8653 9.8653 10.4888 10.4888 11.0497 11.0497 k = 0.3013 0.1740 0.4921 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.4409 -8.4409 0.0035 0.0035 0.6522 0.6522 2.0606 2.0606 7.8199 7.8199 9.7887 9.7887 10.4742 10.4742 10.9659 10.9659 k = 0.2946 0.1701 0.4811 ( 6435 PWs) bands (ev): -42.7683 -42.7683 -8.4528 -8.4528 0.0097 0.0097 0.6918 0.6918 2.0958 2.0958 7.8574 7.8574 9.7170 9.7170 10.4493 10.4493 10.8850 10.8850 k = 0.2879 0.1662 0.4702 ( 6435 PWs) bands (ev): -42.7683 -42.7683 -8.4655 -8.4655 0.0174 0.0174 0.7354 0.7354 2.1311 2.1311 7.8951 7.8951 9.6503 9.6503 10.4165 10.4165 10.8069 10.8069 k = 0.2812 0.1624 0.4593 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.4789 -8.4789 0.0271 0.0271 0.7822 0.7822 2.1662 2.1662 7.9327 7.9327 9.5891 9.5891 10.3778 10.3778 10.7318 10.7318 k = 0.2746 0.1585 0.4483 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.4931 -8.4931 0.0392 0.0392 0.8317 0.8317 2.2011 2.2011 7.9700 7.9700 9.5335 9.5335 10.3350 10.3350 10.6598 10.6598 k = 0.2679 0.1546 0.4374 ( 6441 PWs) bands (ev): -42.7683 -42.7683 -8.5080 -8.5080 0.0542 0.0542 0.8835 0.8835 2.2355 2.2355 8.0069 8.0069 9.4838 9.4838 10.2897 10.2897 10.5910 10.5910 k = 0.2612 0.1508 0.4265 ( 6435 PWs) bands (ev): -42.7683 -42.7683 -8.5235 -8.5235 0.0723 0.0723 0.9371 0.9371 2.2695 2.2695 8.0430 8.0430 9.4400 9.4400 10.2432 10.2432 10.5253 10.5253 k = 0.2545 0.1469 0.4155 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5397 -8.5397 0.0938 0.0938 0.9924 0.9924 2.3028 2.3028 8.0780 8.0780 9.4024 9.4024 10.1967 10.1967 10.4630 10.4630 k = 0.2478 0.1430 0.4046 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5565 -8.5565 0.1186 0.1186 1.0490 1.0490 2.3355 2.3355 8.1116 8.1116 9.3711 9.3711 10.1510 10.1510 10.4042 10.4042 k = 0.2411 0.1392 0.3937 ( 6439 PWs) bands (ev): -42.7683 -42.7683 -8.5738 -8.5738 0.1470 0.1470 1.1066 1.1066 2.3672 2.3672 8.1432 8.1432 9.3462 9.3462 10.1070 10.1070 10.3491 10.3491 k = 0.2344 0.1353 0.3827 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5917 -8.5917 0.1790 0.1790 1.1651 1.1651 2.3981 2.3981 8.1724 8.1724 9.3278 9.3278 10.0655 10.0655 10.2979 10.2979 k = 0.2277 0.1315 0.3718 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.6100 -8.6100 0.2146 0.2146 1.2242 1.2242 2.4280 2.4280 8.1986 8.1986 9.3161 9.3161 10.0271 10.0271 10.2510 10.2510 k = 0.2210 0.1276 0.3609 ( 6431 PWs) bands (ev): -42.7684 -42.7684 -8.6288 -8.6288 0.2537 0.2537 1.2838 1.2838 2.4568 2.4568 8.2213 8.2213 9.3112 9.3112 9.9922 9.9922 10.2088 10.2088 k = 0.2143 0.1237 0.3499 ( 6433 PWs) bands (ev): -42.7684 -42.7684 -8.6479 -8.6479 0.2963 0.2963 1.3437 1.3437 2.4845 2.4845 8.2397 8.2397 9.3130 9.3130 9.9613 9.9613 10.1718 10.1718 k = 0.2076 0.1199 0.3390 ( 6425 PWs) bands (ev): -42.7684 -42.7684 -8.6672 -8.6672 0.3422 0.3422 1.4037 1.4037 2.5111 2.5111 8.2533 8.2533 9.3217 9.3217 9.9347 9.9347 10.1406 10.1406 k = 0.2009 0.1160 0.3281 ( 6419 PWs) bands (ev): -42.7684 -42.7684 -8.6868 -8.6868 0.3915 0.3915 1.4636 1.4636 2.5365 2.5365 8.2615 8.2615 9.3372 9.3372 9.9123 9.9123 10.1158 10.1158 k = 0.1942 0.1121 0.3171 ( 6433 PWs) bands (ev): -42.7684 -42.7684 -8.7066 -8.7066 0.4438 0.4438 1.5234 1.5234 2.5608 2.5608 8.2636 8.2636 9.3597 9.3597 9.8943 9.8943 10.0981 10.0981 k = 0.1875 0.1083 0.3062 ( 6429 PWs) bands (ev): -42.7684 -42.7684 -8.7264 -8.7264 0.4991 0.4991 1.5830 1.5830 2.5839 2.5839 8.2593 8.2593 9.3890 9.3890 9.8805 9.8805 10.0881 10.0881 k = 0.1808 0.1044 0.2953 ( 6417 PWs) bands (ev): -42.7684 -42.7684 -8.7462 -8.7462 0.5570 0.5570 1.6421 1.6421 2.6058 2.6058 8.2483 8.2483 9.4253 9.4253 9.8707 9.8707 10.0864 10.0864 k = 0.1741 0.1005 0.2843 ( 6421 PWs) bands (ev): -42.7684 -42.7684 -8.7661 -8.7661 0.6175 0.6175 1.7008 1.7008 2.6267 2.6267 8.2305 8.2305 9.4684 9.4684 9.8649 9.8649 10.0931 10.0931 k = 0.1674 0.0967 0.2734 ( 6425 PWs) bands (ev): -42.7684 -42.7684 -8.7858 -8.7858 0.6802 0.6802 1.7589 1.7589 2.6466 2.6466 8.2058 8.2058 9.5183 9.5183 9.8631 9.8631 10.1082 10.1083 k = 0.1607 0.0928 0.2624 ( 6425 PWs) bands (ev): -42.7684 -42.7684 -8.8053 -8.8053 0.7447 0.7447 1.8164 1.8164 2.6655 2.6655 8.1745 8.1745 9.5749 9.5749 9.8653 9.8653 10.1314 10.1314 k = 0.1540 0.0889 0.2515 ( 6421 PWs) bands (ev): -42.7684 -42.7684 -8.8246 -8.8246 0.8109 0.8109 1.8732 1.8732 2.6835 2.6835 8.1368 8.1368 9.6382 9.6382 9.8718 9.8718 10.1619 10.1619 k = 0.1473 0.0851 0.2406 ( 6431 PWs) bands (ev): -42.7685 -42.7685 -8.8435 -8.8435 0.8782 0.8782 1.9294 1.9294 2.7006 2.7006 8.0932 8.0932 9.7081 9.7081 9.8828 9.8828 10.1991 10.1991 k = 0.1406 0.0812 0.2296 ( 6427 PWs) bands (ev): -42.7685 -42.7685 -8.8621 -8.8621 0.9463 0.9463 1.9850 1.9850 2.7170 2.7170 8.0440 8.0440 9.7844 9.7844 9.8986 9.8986 10.2421 10.2421 k = 0.1339 0.0773 0.2187 ( 6429 PWs) bands (ev): -42.7685 -42.7685 -8.8803 -8.8803 1.0147 1.0147 2.0401 2.0401 2.7328 2.7328 7.9898 7.9898 9.8671 9.8671 9.9192 9.9192 10.2902 10.2902 k = 0.1272 0.0735 0.2078 ( 6433 PWs) bands (ev): -42.7685 -42.7685 -8.8980 -8.8980 1.0830 1.0830 2.0947 2.0947 2.7479 2.7479 7.9310 7.9310 9.9447 9.9447 9.9559 9.9559 10.3423 10.3423 k = 0.1205 0.0696 0.1968 ( 6429 PWs) bands (ev): -42.7685 -42.7685 -8.9151 -8.9151 1.1505 1.1505 2.1490 2.1490 2.7625 2.7625 7.8681 7.8681 9.9753 9.9753 10.0508 10.0508 10.3978 10.3978 k = 0.1138 0.0657 0.1859 ( 6433 PWs) bands (ev): -42.7685 -42.7685 -8.9316 -8.9316 1.2167 1.2167 2.2031 2.2031 2.7765 2.7765 7.8017 7.8017 10.0109 10.0109 10.1516 10.1516 10.4555 10.4555 k = 0.1071 0.0619 0.1750 ( 6425 PWs) bands (ev): -42.7685 -42.7685 -8.9475 -8.9475 1.2810 1.2810 2.2572 2.2572 2.7902 2.7902 7.7323 7.7323 10.0513 10.0513 10.2581 10.2581 10.5145 10.5145 k = 0.1004 0.0580 0.1640 ( 6433 PWs) bands (ev): -42.7685 -42.7685 -8.9627 -8.9627 1.3429 1.3429 2.3114 2.3114 2.8033 2.8033 7.6606 7.6606 10.0966 10.0966 10.3701 10.3701 10.5737 10.5737 k = 0.0938 0.0541 0.1531 ( 6421 PWs) bands (ev): -42.7685 -42.7685 -8.9771 -8.9771 1.4018 1.4018 2.3657 2.3657 2.8160 2.8160 7.5871 7.5871 10.1464 10.1464 10.4874 10.4874 10.6317 10.6317 k = 0.0871 0.0503 0.1422 ( 6417 PWs) bands (ev): -42.7685 -42.7685 -8.9907 -8.9907 1.4571 1.4571 2.4202 2.4202 2.8282 2.8282 7.5125 7.5125 10.2006 10.2006 10.6097 10.6097 10.6874 10.6874 k = 0.0804 0.0464 0.1312 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -9.0034 -9.0034 1.5086 1.5086 2.4748 2.4748 2.8399 2.8399 7.4376 7.4376 10.2586 10.2586 10.7339 10.7339 10.7419 10.7419 k = 0.0737 0.0425 0.1203 ( 6407 PWs) bands (ev): -42.7685 -42.7685 -9.0153 -9.0153 1.5558 1.5558 2.5292 2.5292 2.8510 2.8510 7.3633 7.3633 10.3200 10.3200 10.7841 10.7841 10.8690 10.8690 k = 0.0670 0.0387 0.1094 ( 6407 PWs) bands (ev): -42.7686 -42.7686 -9.0263 -9.0263 1.5986 1.5986 2.5829 2.5829 2.8615 2.8615 7.2903 7.2903 10.3842 10.3842 10.8226 10.8226 11.0014 11.0015 k = 0.0603 0.0348 0.0984 ( 6401 PWs) bands (ev): -42.7686 -42.7686 -9.0363 -9.0363 1.6368 1.6368 2.6355 2.6355 2.8713 2.8713 7.2196 7.2196 10.4503 10.4503 10.8525 10.8525 10.9997 10.9997 k = 0.0536 0.0309 0.0875 ( 6401 PWs) bands (ev): -42.7686 -42.7686 -9.0454 -9.0454 1.6704 1.6704 2.6862 2.6862 2.8804 2.8804 7.1523 7.1523 10.5175 10.5175 10.8733 10.8733 10.9772 10.9772 k = 0.0469 0.0271 0.0765 ( 6403 PWs) bands (ev): -42.7686 -42.7686 -9.0534 -9.0534 1.6995 1.6995 2.7342 2.7342 2.8886 2.8886 7.0894 7.0894 10.5844 10.5844 10.8855 10.8855 10.9578 10.9578 k = 0.0402 0.0232 0.0656 ( 6405 PWs) bands (ev): -42.7686 -42.7686 -9.0605 -9.0605 1.7242 1.7242 2.7785 2.7785 2.8958 2.8958 7.0319 7.0319 10.6495 10.6495 10.8901 10.8901 10.9418 10.9418 k = 0.0335 0.0193 0.0547 ( 6395 PWs) bands (ev): -42.7686 -42.7686 -9.0664 -9.0664 1.7448 1.7448 2.8182 2.8182 2.9021 2.9021 6.9810 6.9810 10.7108 10.7108 10.8891 10.8891 10.9292 10.9292 k = 0.0268 0.0155 0.0437 ( 6395 PWs) bands (ev): -42.7686 -42.7686 -9.0714 -9.0714 1.7613 1.7613 2.8523 2.8523 2.9073 2.9073 6.9377 6.9377 10.7660 10.7660 10.8847 10.8847 10.9199 10.9199 k = 0.0201 0.0116 0.0328 ( 6395 PWs) bands (ev): -42.7686 -42.7686 -9.0752 -9.0752 1.7739 1.7739 2.8799 2.8799 2.9115 2.9115 6.9029 6.9029 10.8122 10.8122 10.8793 10.8793 10.9135 10.9135 k = 0.0134 0.0077 0.0219 ( 6391 PWs) bands (ev): -42.7686 -42.7686 -9.0780 -9.0780 1.7828 1.7828 2.9002 2.9002 2.9144 2.9144 6.8774 6.8774 10.8460 10.8460 10.8746 10.8746 10.9106 10.9106 k = 0.0067 0.0039 0.0109 ( 6379 PWs) bands (ev): -42.7686 -42.7686 -9.0796 -9.0796 1.7882 1.7882 2.9126 2.9126 2.9162 2.9162 6.8619 6.8619 10.8649 10.8649 10.8714 10.8714 10.9113 10.9113 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.7686 -42.7686 -9.0802 -9.0802 1.7899 1.7899 2.9168 2.9168 2.9168 2.9168 6.8567 6.8567 10.8704 10.8704 10.8704 10.8704 10.9127 10.9127 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.7686 -42.7686 -9.0802 -9.0802 1.7899 1.7899 2.9168 2.9168 2.9168 2.9168 6.8567 6.8567 10.8704 10.8704 10.8704 10.8704 10.9127 10.9127 k = 0.0109 0.0063 0.0044 ( 6381 PWs) bands (ev): -42.7686 -42.7686 -9.0796 -9.0796 1.7882 1.7882 2.9125 2.9125 2.9164 2.9164 6.8618 6.8618 10.8649 10.8649 10.8716 10.8716 10.9114 10.9114 k = 0.0217 0.0126 0.0089 ( 6387 PWs) bands (ev): -42.7686 -42.7686 -9.0780 -9.0780 1.7829 1.7829 2.8996 2.8996 2.9153 2.9153 6.8772 6.8772 10.8458 10.8458 10.8751 10.8751 10.9106 10.9106 k = 0.0326 0.0188 0.0133 ( 6393 PWs) bands (ev): -42.7686 -42.7686 -9.0753 -9.0753 1.7741 1.7741 2.8786 2.8786 2.9134 2.9134 6.9022 6.9022 10.8120 10.8120 10.8805 10.8805 10.9131 10.9131 k = 0.0435 0.0251 0.0177 ( 6393 PWs) bands (ev): -42.7686 -42.7686 -9.0715 -9.0715 1.7614 1.7614 2.8503 2.8503 2.9107 2.9107 6.9362 6.9362 10.7667 10.7667 10.8869 10.8869 10.9177 10.9177 k = 0.0543 0.0314 0.0222 ( 6393 PWs) bands (ev): -42.7686 -42.7686 -9.0666 -9.0666 1.7448 1.7448 2.8155 2.8155 2.9072 2.9072 6.9783 6.9783 10.7135 10.7135 10.8929 10.8929 10.9224 10.9224 k = 0.0652 0.0377 0.0266 ( 6393 PWs) bands (ev): -42.7686 -42.7686 -9.0607 -9.0607 1.7240 1.7240 2.7753 2.7753 2.9031 2.9031 7.0273 7.0273 10.6559 10.6559 10.8965 10.8965 10.9245 10.9245 k = 0.0761 0.0439 0.0311 ( 6405 PWs) bands (ev): -42.7686 -42.7686 -9.0538 -9.0538 1.6986 1.6986 2.7311 2.7311 2.8983 2.8983 7.0817 7.0817 10.5967 10.5967 10.8947 10.8947 10.9208 10.9208 k = 0.0870 0.0502 0.0355 ( 6408 PWs) bands (ev): -42.7686 -42.7686 -9.0459 -9.0459 1.6683 1.6683 2.6840 2.6840 2.8928 2.8928 7.1403 7.1403 10.5385 10.5385 10.8836 10.8836 10.9070 10.9070 k = 0.0978 0.0565 0.0399 ( 6402 PWs) bands (ev): -42.7686 -42.7686 -9.0369 -9.0369 1.6327 1.6327 2.6355 2.6355 2.8868 2.8868 7.2015 7.2015 10.4834 10.4834 10.8592 10.8592 10.8790 10.8790 k = 0.1087 0.0628 0.0444 ( 6420 PWs) bands (ev): -42.7686 -42.7686 -9.0271 -9.0271 1.5916 1.5916 2.5866 2.5866 2.8801 2.8801 7.2637 7.2637 10.4335 10.4335 10.8187 10.8187 10.8343 10.8343 k = 0.1196 0.0690 0.0488 ( 6414 PWs) bands (ev): -42.7685 -42.7685 -9.0163 -9.0163 1.5448 1.5448 2.5384 2.5384 2.8729 2.8729 7.3253 7.3253 10.3905 10.3905 10.7618 10.7618 10.7737 10.7737 k = 0.1304 0.0753 0.0532 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -9.0046 -9.0046 1.4923 1.4923 2.4919 2.4919 2.8652 2.8652 7.3846 7.3846 10.3559 10.3559 10.6913 10.6913 10.7006 10.7006 k = 0.1413 0.0816 0.0577 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.9921 -8.9921 1.4340 1.4340 2.4477 2.4477 2.8571 2.8571 7.4402 7.4402 10.3308 10.3308 10.6108 10.6108 10.6190 10.6190 k = 0.1522 0.0879 0.0621 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.9788 -8.9788 1.3703 1.3703 2.4063 2.4063 2.8486 2.8486 7.4906 7.4906 10.3160 10.3160 10.5237 10.5237 10.5331 10.5331 k = 0.1630 0.0941 0.0666 ( 6417 PWs) bands (ev): -42.7685 -42.7685 -8.9647 -8.9647 1.3017 1.3017 2.3678 2.3678 2.8398 2.8398 7.5345 7.5345 10.3097 10.3097 10.4330 10.4330 10.4482 10.4482 k = 0.1739 0.1004 0.0710 ( 6417 PWs) bands (ev): -42.7685 -42.7685 -8.9500 -8.9500 1.2286 1.2286 2.3323 2.3323 2.8307 2.8307 7.5711 7.5711 10.2957 10.2957 10.3404 10.3404 10.3832 10.3832 k = 0.1848 0.1067 0.0754 ( 6423 PWs) bands (ev): -42.7685 -42.7685 -8.9345 -8.9345 1.1518 1.1518 2.2997 2.2997 2.8213 2.8213 7.5996 7.5996 10.2333 10.2333 10.2475 10.2475 10.3801 10.3801 k = 0.1957 0.1130 0.0799 ( 6411 PWs) bands (ev): -42.7685 -42.7685 -8.9185 -8.9185 1.0720 1.0720 2.2698 2.2698 2.8117 2.8117 7.6198 7.6198 10.1487 10.1487 10.1552 10.1552 10.4137 10.4137 k = 0.2065 0.1192 0.0843 ( 6423 PWs) bands (ev): -42.7685 -42.7685 -8.9020 -8.9020 0.9898 0.9898 2.2424 2.2424 2.8020 2.8020 7.6318 7.6318 10.0613 10.0613 10.0642 10.0642 10.4650 10.4650 k = 0.2174 0.1255 0.0887 ( 6426 PWs) bands (ev): -42.7685 -42.7685 -8.8850 -8.8850 0.9060 0.9060 2.2171 2.2171 2.7922 2.7922 7.6359 7.6359 9.9744 9.9744 9.9750 9.9750 10.5302 10.5302 k = 0.2283 0.1318 0.0932 ( 6420 PWs) bands (ev): -42.7685 -42.7685 -8.8676 -8.8676 0.8212 0.8212 2.1939 2.1939 2.7824 2.7824 7.6329 7.6329 9.8880 9.8880 9.8893 9.8893 10.6077 10.6077 k = 0.2391 0.1381 0.0976 ( 6426 PWs) bands (ev): -42.7685 -42.7685 -8.8499 -8.8499 0.7360 0.7360 2.1725 2.1725 2.7726 2.7726 7.6236 7.6236 9.8034 9.8034 9.8064 9.8064 10.6958 10.6958 k = 0.2500 0.1443 0.1021 ( 6420 PWs) bands (ev): -42.7685 -42.7685 -8.8320 -8.8320 0.6510 0.6510 2.1526 2.1526 2.7629 2.7629 7.6090 7.6090 9.7214 9.7214 9.7261 9.7261 10.7933 10.7933 k = 0.2609 0.1506 0.1065 ( 6417 PWs) bands (ev): -42.7684 -42.7684 -8.8139 -8.8139 0.5665 0.5665 2.1341 2.1341 2.7532 2.7532 7.5898 7.5898 9.6423 9.6423 9.6485 9.6485 10.8987 10.8987 k = 0.2717 0.1569 0.1109 ( 6420 PWs) bands (ev): -42.7684 -42.7684 -8.7957 -8.7957 0.4832 0.4832 2.1169 2.1169 2.7437 2.7437 7.5671 7.5671 9.5661 9.5661 9.5738 9.5738 11.0105 11.0105 k = 0.2826 0.1632 0.1154 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.7775 -8.7775 0.4014 0.4014 2.1008 2.1008 2.7344 2.7344 7.5417 7.5417 9.4930 9.4930 9.5021 9.5021 11.1274 11.1274 k = 0.2935 0.1694 0.1198 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.7593 -8.7593 0.3215 0.3215 2.0858 2.0858 2.7253 2.7253 7.5144 7.5144 9.4231 9.4231 9.4336 9.4336 11.2477 11.2477 k = 0.3043 0.1757 0.1242 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.7414 -8.7414 0.2438 0.2438 2.0718 2.0718 2.7164 2.7164 7.4858 7.4858 9.3565 9.3565 9.3683 9.3683 11.3699 11.3699 k = 0.3152 0.1820 0.1287 ( 6423 PWs) bands (ev): -42.7684 -42.7684 -8.7237 -8.7237 0.1686 0.1686 2.0587 2.0587 2.7079 2.7079 7.4565 7.4565 9.2931 9.2931 9.3062 9.3062 11.4922 11.4922 k = 0.3261 0.1883 0.1331 ( 6423 PWs) bands (ev): -42.7684 -42.7684 -8.7064 -8.7064 0.0963 0.0963 2.0465 2.0465 2.6997 2.6997 7.4271 7.4271 9.2332 9.2332 9.2475 9.2475 11.6126 11.6126 k = 0.3370 0.1945 0.1376 ( 6423 PWs) bands (ev): -42.7684 -42.7684 -8.6896 -8.6896 0.0270 0.0270 2.0351 2.0351 2.6918 2.6918 7.3979 7.3979 9.1766 9.1766 9.1921 9.1921 11.7290 11.7290 k = 0.3478 0.2008 0.1420 ( 6423 PWs) bands (ev): -42.7684 -42.7684 -8.6733 -8.6733 -0.0389 -0.0389 2.0245 2.0245 2.6843 2.6843 7.3693 7.3693 9.1235 9.1235 9.1401 9.1401 11.8390 11.8390 k = 0.3587 0.2071 0.1464 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.6576 -8.6576 -0.1012 -0.1012 2.0147 2.0147 2.6772 2.6772 7.3417 7.3417 9.0740 9.0740 9.0916 9.0916 11.9401 11.9401 k = 0.3696 0.2134 0.1509 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.6427 -8.6427 -0.1598 -0.1598 2.0057 2.0057 2.6706 2.6706 7.3153 7.3153 9.0280 9.0280 9.0466 9.0466 12.0302 12.0302 k = 0.3804 0.2196 0.1553 ( 6441 PWs) bands (ev): -42.7684 -42.7684 -8.6285 -8.6285 -0.2144 -0.2144 1.9974 1.9974 2.6644 2.6644 7.2904 7.2904 8.9855 8.9855 9.0051 9.0051 12.1082 12.1082 k = 0.3913 0.2259 0.1597 ( 6435 PWs) bands (ev): -42.7684 -42.7684 -8.6153 -8.6153 -0.2649 -0.2649 1.9899 1.9899 2.6587 2.6587 7.2671 7.2671 8.9467 8.9467 8.9671 8.9671 12.1736 12.1736 k = 0.4022 0.2322 0.1642 ( 6426 PWs) bands (ev): -42.7683 -42.7683 -8.6031 -8.6031 -0.3110 -0.3110 1.9831 1.9831 2.6535 2.6535 7.2456 7.2456 8.9115 8.9115 8.9327 8.9327 12.2272 12.2272 k = 0.4130 0.2385 0.1686 ( 6435 PWs) bands (ev): -42.7683 -42.7683 -8.5919 -8.5919 -0.3527 -0.3527 1.9770 1.9770 2.6488 2.6488 7.2261 7.2261 8.8799 8.8799 8.9018 8.9018 12.2703 12.2703 k = 0.4239 0.2447 0.1731 ( 6435 PWs) bands (ev): -42.7683 -42.7683 -8.5818 -8.5818 -0.3898 -0.3898 1.9716 1.9716 2.6446 2.6446 7.2086 7.2086 8.8520 8.8520 8.8745 8.8745 12.3046 12.3046 k = 0.4348 0.2510 0.1775 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5730 -8.5730 -0.4223 -0.4223 1.9670 1.9670 2.6410 2.6410 7.1933 7.1933 8.8278 8.8278 8.8509 8.8509 12.3316 12.3316 k = 0.4457 0.2573 0.1819 ( 6436 PWs) bands (ev): -42.7683 -42.7683 -8.5654 -8.5654 -0.4499 -0.4499 1.9630 1.9630 2.6379 2.6379 7.1802 7.1802 8.8073 8.8073 8.8308 8.8308 12.3525 12.3525 k = 0.4565 0.2636 0.1864 ( 6436 PWs) bands (ev): -42.7683 -42.7683 -8.5591 -8.5591 -0.4726 -0.4726 1.9598 1.9598 2.6353 2.6353 7.1694 7.1694 8.7905 8.7905 8.8144 8.8144 12.3685 12.3685 k = 0.4674 0.2698 0.1908 ( 6436 PWs) bands (ev): -42.7683 -42.7683 -8.5542 -8.5542 -0.4903 -0.4903 1.9573 1.9573 2.6333 2.6333 7.1610 7.1610 8.7775 8.7775 8.8017 8.8017 12.3802 12.3802 k = 0.4783 0.2761 0.1952 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5506 -8.5506 -0.5030 -0.5030 1.9555 1.9555 2.6319 2.6319 7.1549 7.1549 8.7681 8.7681 8.7925 8.7925 12.3882 12.3882 k = 0.4891 0.2824 0.1997 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5485 -8.5485 -0.5106 -0.5106 1.9545 1.9545 2.6311 2.6311 7.1513 7.1513 8.7625 8.7625 8.7871 8.7871 12.3929 12.3929 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5478 -8.5478 -0.5132 -0.5132 1.9541 1.9541 2.6308 2.6308 7.1501 7.1501 8.7606 8.7606 8.7852 8.7852 12.3944 12.3944 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5478 -8.5478 -0.5132 -0.5132 1.9541 1.9541 2.6308 2.6308 7.1501 7.1501 8.7606 8.7606 8.7852 8.7852 12.3944 12.3944 k = 0.5038 0.2777 0.2103 ( 6440 PWs) bands (ev): -42.7683 -42.7683 -8.5474 -8.5474 -0.5124 -0.5124 1.9514 1.9514 2.6274 2.6274 7.1561 7.1561 8.7611 8.7611 8.7864 8.7864 12.3974 12.3974 k = 0.5076 0.2668 0.2165 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5464 -8.5464 -0.5101 -0.5101 1.9433 1.9433 2.6173 2.6173 7.1742 7.1742 8.7604 8.7604 8.7919 8.7919 12.4060 12.4060 k = 0.5114 0.2559 0.2227 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.5448 -8.5448 -0.5063 -0.5063 1.9298 1.9298 2.6009 2.6009 7.2037 7.2037 8.7559 8.7559 8.8048 8.8048 12.4198 12.4198 k = 0.5152 0.2449 0.2289 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.5425 -8.5425 -0.5009 -0.5009 1.9107 1.9107 2.5788 2.5788 7.2438 7.2438 8.7480 8.7480 8.8251 8.8251 12.4379 12.4379 k = 0.5189 0.2340 0.2351 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.5396 -8.5396 -0.4941 -0.4941 1.8860 1.8860 2.5519 2.5519 7.2936 7.2936 8.7381 8.7381 8.8520 8.8520 12.4587 12.4587 k = 0.5227 0.2231 0.2412 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5360 -8.5360 -0.4857 -0.4857 1.8558 1.8558 2.5208 2.5208 7.3516 7.3516 8.7275 8.7275 8.8850 8.8850 12.4803 12.4803 k = 0.5265 0.2121 0.2474 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5319 -8.5319 -0.4759 -0.4759 1.8198 1.8198 2.4867 2.4867 7.4159 7.4159 8.7178 8.7178 8.9239 8.9239 12.5001 12.5001 k = 0.5303 0.2012 0.2536 ( 6425 PWs) bands (ev): -42.7683 -42.7683 -8.5272 -8.5272 -0.4647 -0.4647 1.7783 1.7783 2.4504 2.4504 7.4844 7.4844 8.7106 8.7106 8.9683 8.9683 12.5146 12.5146 k = 0.5341 0.1903 0.2598 ( 6427 PWs) bands (ev): -42.7683 -42.7683 -8.5219 -8.5219 -0.4520 -0.4520 1.7314 1.7314 2.4128 2.4128 7.5545 7.5545 8.7083 8.7083 9.0182 9.0182 12.5194 12.5194 k = 0.5379 0.1793 0.2660 ( 6425 PWs) bands (ev): -42.7683 -42.7683 -8.5161 -8.5161 -0.4380 -0.4380 1.6794 1.6794 2.3744 2.3744 7.6229 7.6229 8.7134 8.7134 9.0731 9.0731 12.5101 12.5101 k = 0.5417 0.1684 0.2722 ( 6411 PWs) bands (ev): -42.7683 -42.7683 -8.5099 -8.5099 -0.4227 -0.4227 1.6227 1.6227 2.3360 2.3360 7.6862 7.6862 8.7290 8.7290 9.1330 9.1330 12.4828 12.4828 k = 0.5455 0.1575 0.2784 ( 6409 PWs) bands (ev): -42.7683 -42.7683 -8.5032 -8.5032 -0.4062 -0.4062 1.5620 1.5620 2.2978 2.2978 7.7407 7.7407 8.7582 8.7582 9.1974 9.1974 12.4359 12.4359 k = 0.5492 0.1465 0.2845 ( 6418 PWs) bands (ev): -42.7683 -42.7683 -8.4961 -8.4961 -0.3885 -0.3885 1.4978 1.4978 2.2601 2.2601 7.7834 7.7834 8.8035 8.8035 9.2663 9.2663 12.3703 12.3703 k = 0.5530 0.1356 0.2907 ( 6416 PWs) bands (ev): -42.7683 -42.7683 -8.4887 -8.4887 -0.3697 -0.3697 1.4308 1.4308 2.2232 2.2232 7.8127 7.8127 8.8660 8.8660 9.3391 9.3391 12.2894 12.2894 k = 0.5568 0.1247 0.2969 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4809 -8.4809 -0.3500 -0.3500 1.3618 1.3618 2.1870 2.1870 7.8286 7.8286 8.9449 8.9449 9.4158 9.4158 12.1970 12.1970 k = 0.5606 0.1137 0.3031 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4729 -8.4729 -0.3293 -0.3293 1.2916 1.2916 2.1517 2.1517 7.8325 7.8325 9.0382 9.0382 9.4960 9.4960 12.0970 12.0970 k = 0.5644 0.1028 0.3093 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4647 -8.4647 -0.3080 -0.3080 1.2209 1.2209 2.1172 2.1172 7.8265 7.8265 9.1429 9.1429 9.5794 9.5794 11.9927 11.9927 k = 0.5682 0.0919 0.3155 ( 6436 PWs) bands (ev): -42.7683 -42.7683 -8.4564 -8.4564 -0.2862 -0.2862 1.1505 1.1505 2.0837 2.0837 7.8130 7.8130 9.2555 9.2555 9.6658 9.6658 11.8870 11.8870 k = 0.5720 0.0809 0.3217 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.4480 -8.4480 -0.2641 -0.2641 1.0811 1.0811 2.0510 2.0510 7.7938 7.7938 9.3727 9.3727 9.7547 9.7547 11.7825 11.7825 k = 0.5758 0.0700 0.3278 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4395 -8.4395 -0.2420 -0.2420 1.0134 1.0134 2.0193 2.0193 7.7706 7.7706 9.4911 9.4911 9.8458 9.8458 11.6820 11.6820 k = 0.5795 0.0590 0.3340 ( 6424 PWs) bands (ev): -42.7683 -42.7683 -8.4311 -8.4311 -0.2202 -0.2202 0.9482 0.9482 1.9885 1.9885 7.7447 7.7447 9.6071 9.6071 9.9385 9.9385 11.5886 11.5886 k = 0.5833 0.0481 0.3402 ( 6421 PWs) bands (ev): -42.7683 -42.7683 -8.4228 -8.4228 -0.1991 -0.1991 0.8863 0.8863 1.9587 1.9587 7.7170 7.7170 9.7169 9.7169 10.0320 10.0320 11.5060 11.5060 k = 0.5871 0.0372 0.3464 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4147 -8.4147 -0.1792 -0.1792 0.8286 0.8286 1.9299 1.9299 7.6884 7.6884 9.8162 9.8162 10.1249 10.1249 11.4391 11.4391 k = 0.5909 0.0262 0.3526 ( 6433 PWs) bands (ev): -42.7683 -42.7683 -8.4069 -8.4069 -0.1612 -0.1612 0.7758 0.7758 1.9022 1.9022 7.6593 7.6593 9.8998 9.8998 10.2154 10.2154 11.3935 11.3935 k = 0.5947 0.0153 0.3588 ( 6437 PWs) bands (ev): -42.7683 -42.7683 -8.3993 -8.3993 -0.1456 -0.1456 0.7289 0.7289 1.8756 1.8756 7.6304 7.6304 9.9619 9.9619 10.3023 10.3023 11.3755 11.3755 k = 0.5985 0.0044 0.3649 ( 6427 PWs) bands (ev): -42.7682 -42.7682 -8.3922 -8.3922 -0.1332 -0.1332 0.6889 0.6889 1.8503 1.8503 7.6019 7.6019 9.9973 9.9973 10.3856 10.3856 11.3893 11.3893 k = 0.6023-0.0066 0.3711 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3854 -8.3854 -0.1246 -0.1246 0.6565 0.6565 1.8262 1.8262 7.5741 7.5741 10.0033 10.0033 10.4665 10.4665 11.4350 11.4350 k = 0.6061-0.0175 0.3773 ( 6437 PWs) bands (ev): -42.7682 -42.7682 -8.3793 -8.3793 -0.1204 -0.1204 0.6326 0.6326 1.8034 1.8034 7.5473 7.5473 9.9818 9.9818 10.5463 10.5463 11.5082 11.5082 k = 0.6098-0.0284 0.3835 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3736 -8.3736 -0.1208 -0.1208 0.6174 0.6174 1.7820 1.7820 7.5218 7.5218 9.9381 9.9381 10.6249 10.6249 11.6014 11.6014 k = 0.6136-0.0394 0.3897 ( 6455 PWs) bands (ev): -42.7682 -42.7682 -8.3687 -8.3687 -0.1256 -0.1256 0.6109 0.6109 1.7621 1.7621 7.4976 7.4976 9.8784 9.8784 10.7022 10.7022 11.7060 11.7060 k = 0.6174-0.0503 0.3959 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3644 -8.3644 -0.1344 -0.1344 0.6127 0.6127 1.7437 1.7437 7.4749 7.4749 9.8081 9.8081 10.7776 10.7776 11.8127 11.8127 k = 0.6212-0.0612 0.4021 ( 6453 PWs) bands (ev): -42.7682 -42.7682 -8.3610 -8.3610 -0.1462 -0.1462 0.6220 0.6220 1.7269 1.7269 7.4538 7.4538 9.7311 9.7311 10.8504 10.8504 11.9096 11.9096 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.6184-0.0684 0.4190 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3582 -8.3582 -0.1594 -0.1594 0.6377 0.6377 1.7092 1.7092 7.4406 7.4406 9.6516 9.6516 10.9074 10.9074 11.9761 11.9761 k = 0.6118-0.0646 0.4297 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3579 -8.3579 -0.1574 -0.1574 0.6377 0.6377 1.7016 1.7016 7.4589 7.4589 9.6556 9.6556 10.8704 10.8704 11.9602 11.9602 k = 0.6053-0.0608 0.4405 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3574 -8.3574 -0.1541 -0.1541 0.6376 0.6376 1.6892 1.6892 7.4890 7.4890 9.6621 9.6621 10.8130 10.8130 11.9332 11.9332 k = 0.5987-0.0570 0.4512 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3567 -8.3567 -0.1495 -0.1495 0.6373 0.6373 1.6723 1.6723 7.5306 7.5306 9.6712 9.6712 10.7397 10.7397 11.8953 11.8953 k = 0.5921-0.0532 0.4620 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3558 -8.3558 -0.1437 -0.1437 0.6369 0.6369 1.6516 1.6516 7.5830 7.5830 9.6826 9.6826 10.6553 10.6553 11.8469 11.8469 k = 0.5855-0.0494 0.4727 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3547 -8.3547 -0.1367 -0.1367 0.6360 0.6360 1.6276 1.6276 7.6455 7.6455 9.6962 9.6962 10.5637 10.5637 11.7887 11.7887 k = 0.5789-0.0456 0.4835 ( 6445 PWs) bands (ev): -42.7682 -42.7682 -8.3536 -8.3536 -0.1286 -0.1286 0.6348 0.6348 1.6011 1.6011 7.7172 7.7172 9.7113 9.7113 10.4687 10.4687 11.7216 11.7216 k = 0.5724-0.0418 0.4942 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3523 -8.3523 -0.1196 -0.1196 0.6328 0.6328 1.5730 1.5730 7.7970 7.7970 9.7270 9.7270 10.3738 10.3738 11.6467 11.6467 k = 0.5658-0.0380 0.5049 ( 6443 PWs) bands (ev): -42.7682 -42.7682 -8.3509 -8.3509 -0.1098 -0.1098 0.6302 0.6302 1.5440 1.5440 7.8837 7.8837 9.7410 9.7410 10.2832 10.2832 11.5650 11.5650 k = 0.5592-0.0342 0.5157 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3494 -8.3494 -0.0993 -0.0993 0.6266 0.6266 1.5150 1.5150 7.9760 7.9760 9.7489 9.7489 10.2033 10.2033 11.4775 11.4775 k = 0.5526-0.0304 0.5264 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3479 -8.3479 -0.0884 -0.0884 0.6220 0.6220 1.4869 1.4869 8.0723 8.0723 9.7431 9.7431 10.1432 10.1432 11.3851 11.3851 k = 0.5461-0.0266 0.5372 ( 6453 PWs) bands (ev): -42.7682 -42.7682 -8.3465 -8.3465 -0.0773 -0.0773 0.6165 0.6165 1.4606 1.4606 8.1707 8.1707 9.7151 9.7151 10.1134 10.1134 11.2887 11.2887 k = 0.5395-0.0228 0.5479 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3451 -8.3451 -0.0664 -0.0664 0.6101 0.6101 1.4367 1.4367 8.2692 8.2692 9.6640 9.6640 10.1165 10.1165 11.1894 11.1894 k = 0.5329-0.0190 0.5587 ( 6451 PWs) bands (ev): -42.7682 -42.7682 -8.3437 -8.3437 -0.0559 -0.0559 0.6030 0.6030 1.4159 1.4159 8.3650 8.3650 9.5983 9.5983 10.1462 10.1462 11.0879 11.0879 k = 0.5263-0.0152 0.5694 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3426 -8.3426 -0.0463 -0.0463 0.5956 0.5956 1.3986 1.3986 8.4549 8.4549 9.5283 9.5283 10.1948 10.1948 10.9854 10.9854 k = 0.5197-0.0114 0.5801 ( 6455 PWs) bands (ev): -42.7682 -42.7682 -8.3416 -8.3416 -0.0381 -0.0381 0.5886 0.5886 1.3851 1.3851 8.5346 8.5346 9.4623 9.4623 10.2571 10.2571 10.8831 10.8831 k = 0.5132-0.0076 0.5909 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3408 -8.3408 -0.0318 -0.0318 0.5826 0.5826 1.3756 1.3756 8.5984 8.5984 9.4078 9.4078 10.3288 10.3288 10.7836 10.7836 k = 0.5066-0.0038 0.6016 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3403 -8.3403 -0.0277 -0.0277 0.5784 0.5784 1.3699 1.3699 8.6400 8.6400 9.3716 9.3716 10.4017 10.4017 10.6944 10.6944 k = 0.5000-0.0000 0.6124 ( 6476 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0262 -0.0262 0.5769 0.5769 1.3681 1.3681 8.6542 8.6542 9.3591 9.3591 10.4424 10.4424 10.6485 10.6485 k = 0.5000-0.0000 0.6124 ( 6476 PWs) bands (ev): -42.7682 -42.7682 -8.3401 -8.3401 -0.0262 -0.0262 0.5769 0.5769 1.3681 1.3681 8.6542 8.6542 9.3591 9.3591 10.4424 10.4424 10.6485 10.6485 k = 0.5000 0.0076 0.6016 ( 6440 PWs) bands (ev): -42.7682 -42.7682 -8.3405 -8.3405 -0.0262 -0.0262 0.5767 0.5767 1.3711 1.3711 8.6530 8.6530 9.3532 9.3532 10.4470 10.4470 10.6533 10.6533 k = 0.5000 0.0152 0.5909 ( 6438 PWs) bands (ev): -42.7682 -42.7682 -8.3416 -8.3416 -0.0262 -0.0262 0.5763 0.5763 1.3800 1.3800 8.6492 8.6492 9.3360 9.3360 10.4605 10.4605 10.6674 10.6674 k = 0.5000 0.0228 0.5801 ( 6440 PWs) bands (ev): -42.7682 -42.7682 -8.3435 -8.3435 -0.0264 -0.0264 0.5762 0.5762 1.3946 1.3946 8.6430 8.6430 9.3085 9.3085 10.4821 10.4821 10.6900 10.6900 k = 0.5000 0.0304 0.5694 ( 6446 PWs) bands (ev): -42.7682 -42.7682 -8.3461 -8.3461 -0.0272 -0.0272 0.5772 0.5772 1.4143 1.4143 8.6349 8.6349 9.2721 9.2721 10.5105 10.5105 10.7202 10.7202 k = 0.5000 0.0380 0.5587 ( 6450 PWs) bands (ev): -42.7682 -42.7682 -8.3494 -8.3494 -0.0291 -0.0291 0.5803 0.5803 1.4385 1.4385 8.6250 8.6250 9.2284 9.2284 10.5439 10.5439 10.7566 10.7566 k = 0.5000 0.0456 0.5479 ( 6454 PWs) bands (ev): -42.7682 -42.7682 -8.3534 -8.3534 -0.0326 -0.0326 0.5864 0.5864 1.4668 1.4668 8.6139 8.6139 9.1790 9.1790 10.5801 10.5801 10.7981 10.7981 k = 0.5000 0.0532 0.5372 ( 6458 PWs) bands (ev): -42.7682 -42.7682 -8.3580 -8.3580 -0.0381 -0.0381 0.5964 0.5964 1.4985 1.4985 8.6020 8.6020 9.1250 9.1250 10.6164 10.6164 10.8442 10.8442 k = 0.5000 0.0608 0.5264 ( 6456 PWs) bands (ev): -42.7682 -42.7682 -8.3633 -8.3633 -0.0461 -0.0461 0.6113 0.6113 1.5331 1.5331 8.5897 8.5897 9.0677 9.0677 10.6491 10.6491 10.8948 10.8948 k = 0.5000 0.0684 0.5157 ( 6454 PWs) bands (ev): -42.7682 -42.7682 -8.3691 -8.3691 -0.0567 -0.0567 0.6315 0.6315 1.5701 1.5701 8.5774 8.5774 9.0078 9.0078 10.6736 10.6736 10.9509 10.9509 k = 0.5000 0.0760 0.5049 ( 6448 PWs) bands (ev): -42.7682 -42.7682 -8.3754 -8.3754 -0.0700 -0.0700 0.6573 0.6573 1.6089 1.6089 8.5655 8.5655 8.9461 8.9461 10.6856 10.6856 11.0134 11.0134 k = 0.5000 0.0836 0.4942 ( 6454 PWs) bands (ev): -42.7683 -42.7683 -8.3822 -8.3822 -0.0858 -0.0858 0.6887 0.6887 1.6492 1.6492 8.5543 8.5543 8.8832 8.8832 10.6814 10.6814 11.0826 11.0826 k = 0.5000 0.0912 0.4835 ( 6462 PWs) bands (ev): -42.7683 -42.7683 -8.3895 -8.3895 -0.1037 -0.1037 0.7256 0.7256 1.6907 1.6907 8.5441 8.5441 8.8193 8.8193 10.6588 10.6588 11.1585 11.1585 k = 0.5000 0.0988 0.4727 ( 6460 PWs) bands (ev): -42.7683 -42.7683 -8.3971 -8.3971 -0.1235 -0.1235 0.7677 0.7677 1.7331 1.7331 8.5351 8.5351 8.7551 8.7551 10.6169 10.6169 11.2404 11.2404 k = 0.5000 0.1064 0.4620 ( 6458 PWs) bands (ev): -42.7683 -42.7683 -8.4050 -8.4050 -0.1447 -0.1447 0.8146 0.8146 1.7760 1.7760 8.5269 8.5269 8.6909 8.6909 10.5562 10.5562 11.3274 11.3274 k = 0.5000 0.1140 0.4512 ( 6458 PWs) bands (ev): -42.7683 -42.7683 -8.4132 -8.4132 -0.1670 -0.1670 0.8659 0.8659 1.8193 1.8193 8.5185 8.5185 8.6282 8.6282 10.4785 10.4785 11.4189 11.4189 k = 0.5000 0.1215 0.4405 ( 6448 PWs) bands (ev): -42.7683 -42.7683 -8.4215 -8.4215 -0.1900 -0.1900 0.9211 0.9211 1.8628 1.8628 8.5041 8.5041 8.5729 8.5729 10.3863 10.3863 11.5140 11.5140 k = 0.5000 0.1291 0.4297 ( 6444 PWs) bands (ev): -42.7683 -42.7683 -8.4300 -8.4300 -0.2134 -0.2134 0.9796 0.9796 1.9063 1.9063 8.4653 8.4653 8.5434 8.5434 10.2825 10.2825 11.6120 11.6120 k = 0.5000 0.1367 0.4190 ( 6434 PWs) bands (ev): -42.7683 -42.7683 -8.4386 -8.4386 -0.2369 -0.2369 1.0410 1.0410 1.9498 1.9498 8.4050 8.4050 8.5367 8.5367 10.1703 10.1703 11.7122 11.7122 k = 0.5000 0.1443 0.4082 ( 6434 PWs) bands (ev): -42.7683 -42.7683 -8.4472 -8.4472 -0.2603 -0.2603 1.1048 1.1048 1.9930 1.9930 8.3381 8.3381 8.5377 8.5377 10.0528 10.0528 11.8137 11.8137 k = 0.5000 0.1519 0.3975 ( 6438 PWs) bands (ev): -42.7683 -42.7683 -8.4557 -8.4557 -0.2833 -0.2833 1.1703 1.1703 2.0360 2.0360 8.2683 8.2683 8.5425 8.5425 9.9327 9.9327 11.9156 11.9156 k = 0.5000 0.1595 0.3868 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.4642 -8.4642 -0.3058 -0.3058 1.2370 1.2370 2.0788 2.0788 8.1964 8.1964 8.5501 8.5501 9.8126 9.8126 12.0165 12.0165 k = 0.5000 0.1671 0.3760 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4724 -8.4724 -0.3276 -0.3276 1.3042 1.3042 2.1212 2.1212 8.1224 8.1224 8.5600 8.5600 9.6946 9.6946 12.1152 12.1152 k = 0.5000 0.1747 0.3653 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4805 -8.4805 -0.3486 -0.3486 1.3713 1.3713 2.1634 2.1634 8.0465 8.0465 8.5720 8.5720 9.5806 9.5806 12.2094 12.2094 k = 0.5000 0.1823 0.3545 ( 6428 PWs) bands (ev): -42.7683 -42.7683 -8.4883 -8.4883 -0.3686 -0.3686 1.4376 1.4376 2.2053 2.2053 7.9687 7.9687 8.5858 8.5858 9.4722 9.4722 12.2966 12.2966 k = 0.5000 0.1899 0.3438 ( 6424 PWs) bands (ev): -42.7683 -42.7683 -8.4958 -8.4958 -0.3876 -0.3876 1.5023 1.5023 2.2470 2.2470 7.8892 7.8892 8.6010 8.6010 9.3707 9.3707 12.3735 12.3735 k = 0.5000 0.1975 0.3330 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5029 -8.5029 -0.4055 -0.4055 1.5648 1.5648 2.2884 2.2884 7.8086 7.8086 8.6175 8.6175 9.2768 9.2768 12.4366 12.4366 k = 0.5000 0.2051 0.3223 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.5097 -8.5097 -0.4222 -0.4222 1.6242 1.6242 2.3294 2.3294 7.7274 7.7274 8.6349 8.6349 9.1913 9.1913 12.4824 12.4824 k = 0.5000 0.2127 0.3116 ( 6428 PWs) bands (ev): -42.7683 -42.7683 -8.5159 -8.5159 -0.4376 -0.4376 1.6799 1.6799 2.3700 2.3700 7.6467 7.6467 8.6527 8.6527 9.1143 9.1143 12.5096 12.5096 k = 0.5000 0.2203 0.3008 ( 6426 PWs) bands (ev): -42.7683 -42.7683 -8.5218 -8.5218 -0.4517 -0.4517 1.7313 1.7313 2.4099 2.4099 7.5676 7.5676 8.6707 8.6707 9.0460 9.0460 12.5192 12.5192 k = 0.5000 0.2279 0.2901 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.5270 -8.5270 -0.4644 -0.4644 1.7780 1.7780 2.4486 2.4486 7.4915 7.4915 8.6884 8.6884 8.9862 8.9862 12.5147 12.5147 k = 0.5000 0.2355 0.2793 ( 6426 PWs) bands (ev): -42.7683 -42.7683 -8.5318 -8.5318 -0.4757 -0.4757 1.8194 1.8194 2.4856 2.4856 7.4196 7.4196 8.7054 8.7054 8.9346 8.9346 12.5004 12.5004 k = 0.5000 0.2431 0.2686 ( 6428 PWs) bands (ev): -42.7683 -42.7683 -8.5359 -8.5359 -0.4856 -0.4856 1.8553 1.8553 2.5201 2.5201 7.3535 7.3535 8.7211 8.7211 8.8910 8.8910 12.4807 12.4807 k = 0.5000 0.2507 0.2578 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5395 -8.5395 -0.4940 -0.4940 1.8857 1.8857 2.5514 2.5514 7.2947 7.2947 8.7350 8.7350 8.8550 8.8550 12.4590 12.4590 k = 0.5000 0.2583 0.2471 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.5425 -8.5425 -0.5009 -0.5009 1.9105 1.9105 2.5785 2.5785 7.2444 7.2444 8.7468 8.7468 8.8264 8.8264 12.4381 12.4381 k = 0.5000 0.2659 0.2364 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.5448 -8.5448 -0.5062 -0.5062 1.9296 1.9296 2.6007 2.6007 7.2040 7.2040 8.7555 8.7555 8.8053 8.8053 12.4200 12.4200 k = 0.5000 0.2735 0.2256 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5464 -8.5464 -0.5101 -0.5101 1.9432 1.9432 2.6172 2.6172 7.1743 7.1743 8.7603 8.7603 8.7920 8.7920 12.4061 12.4061 k = 0.5000 0.2811 0.2149 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5474 -8.5474 -0.5124 -0.5124 1.9514 1.9514 2.6273 2.6273 7.1562 7.1562 8.7611 8.7611 8.7864 8.7864 12.3974 12.3974 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5478 -8.5478 -0.5132 -0.5132 1.9541 1.9541 2.6308 2.6308 7.1501 7.1501 8.7606 8.7606 8.7852 8.7852 12.3944 12.3944 k = 0.5000 0.2887 0.2041 ( 6442 PWs) bands (ev): -42.7683 -42.7683 -8.5478 -8.5478 -0.5132 -0.5132 1.9541 1.9541 2.6308 2.6308 7.1501 7.1501 8.7606 8.7606 8.7852 8.7852 12.3944 12.3944 k = 0.4962 0.2865 0.2165 ( 6440 PWs) bands (ev): -42.7683 -42.7683 -8.5474 -8.5474 -0.5124 -0.5124 1.9514 1.9514 2.6274 2.6274 7.1561 7.1561 8.7611 8.7611 8.7864 8.7864 12.3974 12.3974 k = 0.4924 0.2843 0.2289 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.5464 -8.5464 -0.5101 -0.5101 1.9433 1.9433 2.6173 2.6173 7.1742 7.1742 8.7604 8.7604 8.7919 8.7919 12.4060 12.4060 k = 0.4886 0.2821 0.2412 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.5448 -8.5448 -0.5063 -0.5063 1.9298 1.9298 2.6009 2.6009 7.2037 7.2037 8.7559 8.7559 8.8048 8.8048 12.4198 12.4198 k = 0.4848 0.2799 0.2536 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.5425 -8.5425 -0.5009 -0.5009 1.9107 1.9107 2.5788 2.5788 7.2438 7.2438 8.7480 8.7480 8.8251 8.8251 12.4379 12.4379 k = 0.4811 0.2777 0.2660 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.5396 -8.5396 -0.4941 -0.4941 1.8860 1.8860 2.5519 2.5519 7.2936 7.2936 8.7381 8.7381 8.8520 8.8520 12.4587 12.4587 k = 0.4773 0.2756 0.2784 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5360 -8.5360 -0.4857 -0.4857 1.8558 1.8558 2.5208 2.5208 7.3516 7.3516 8.7275 8.7275 8.8850 8.8850 12.4803 12.4803 k = 0.4735 0.2734 0.2907 ( 6431 PWs) bands (ev): -42.7683 -42.7683 -8.5319 -8.5319 -0.4759 -0.4759 1.8198 1.8198 2.4867 2.4867 7.4159 7.4159 8.7178 8.7178 8.9239 8.9239 12.5001 12.5001 k = 0.4697 0.2712 0.3031 ( 6425 PWs) bands (ev): -42.7683 -42.7683 -8.5272 -8.5272 -0.4647 -0.4647 1.7783 1.7783 2.4504 2.4504 7.4844 7.4844 8.7106 8.7106 8.9683 8.9683 12.5146 12.5146 k = 0.4659 0.2690 0.3155 ( 6427 PWs) bands (ev): -42.7683 -42.7683 -8.5219 -8.5219 -0.4520 -0.4520 1.7314 1.7314 2.4128 2.4128 7.5545 7.5545 8.7083 8.7083 9.0182 9.0182 12.5194 12.5194 k = 0.4621 0.2668 0.3278 ( 6425 PWs) bands (ev): -42.7683 -42.7683 -8.5161 -8.5161 -0.4380 -0.4380 1.6794 1.6794 2.3744 2.3744 7.6229 7.6229 8.7134 8.7134 9.0731 9.0731 12.5101 12.5101 k = 0.4583 0.2646 0.3402 ( 6411 PWs) bands (ev): -42.7683 -42.7683 -8.5099 -8.5099 -0.4227 -0.4227 1.6227 1.6227 2.3360 2.3360 7.6862 7.6862 8.7290 8.7290 9.1330 9.1330 12.4828 12.4828 k = 0.4545 0.2624 0.3526 ( 6409 PWs) bands (ev): -42.7683 -42.7683 -8.5032 -8.5032 -0.4062 -0.4062 1.5620 1.5620 2.2978 2.2978 7.7407 7.7407 8.7582 8.7582 9.1974 9.1974 12.4359 12.4359 k = 0.4508 0.2602 0.3649 ( 6418 PWs) bands (ev): -42.7683 -42.7683 -8.4961 -8.4961 -0.3885 -0.3885 1.4978 1.4978 2.2601 2.2601 7.7834 7.7834 8.8035 8.8035 9.2663 9.2663 12.3703 12.3703 k = 0.4470 0.2581 0.3773 ( 6416 PWs) bands (ev): -42.7683 -42.7683 -8.4887 -8.4887 -0.3697 -0.3697 1.4308 1.4308 2.2232 2.2232 7.8127 7.8127 8.8660 8.8660 9.3391 9.3392 12.2894 12.2894 k = 0.4432 0.2559 0.3897 ( 6422 PWs) bands (ev): -42.7683 -42.7683 -8.4809 -8.4809 -0.3500 -0.3500 1.3618 1.3618 2.1870 2.1870 7.8286 7.8286 8.9449 8.9449 9.4158 9.4158 12.1970 12.1970 k = 0.4394 0.2537 0.4021 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4729 -8.4729 -0.3293 -0.3293 1.2916 1.2916 2.1517 2.1517 7.8325 7.8325 9.0382 9.0382 9.4960 9.4960 12.0970 12.0970 k = 0.4356 0.2515 0.4144 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4647 -8.4647 -0.3080 -0.3080 1.2209 1.2209 2.1172 2.1172 7.8265 7.8265 9.1429 9.1429 9.5794 9.5794 11.9927 11.9927 k = 0.4318 0.2493 0.4268 ( 6436 PWs) bands (ev): -42.7683 -42.7683 -8.4564 -8.4564 -0.2862 -0.2862 1.1505 1.1505 2.0837 2.0837 7.8130 7.8130 9.2555 9.2555 9.6658 9.6658 11.8870 11.8870 k = 0.4280 0.2471 0.4392 ( 6432 PWs) bands (ev): -42.7683 -42.7683 -8.4480 -8.4480 -0.2641 -0.2641 1.0811 1.0811 2.0510 2.0510 7.7938 7.7938 9.3727 9.3727 9.7547 9.7547 11.7825 11.7825 k = 0.4242 0.2449 0.4515 ( 6430 PWs) bands (ev): -42.7683 -42.7683 -8.4395 -8.4395 -0.2420 -0.2420 1.0134 1.0134 2.0193 2.0193 7.7706 7.7706 9.4911 9.4911 9.8458 9.8458 11.6820 11.6820 k = 0.4205 0.2427 0.4639 ( 6424 PWs) bands (ev): -42.7683 -42.7683 -8.4311 -8.4311 -0.2202 -0.2202 0.9482 0.9482 1.9885 1.9885 7.7447 7.7447 9.6071 9.6071 9.9385 9.9385 11.5886 11.5886 k = 0.4167 0.2406 0.4763 ( 6421 PWs) bands (ev): -42.7683 -42.7683 -8.4228 -8.4228 -0.1991 -0.1991 0.8863 0.8863 1.9587 1.9587 7.7170 7.7170 9.7169 9.7169 10.0320 10.0320 11.5060 11.5060 k = 0.4129 0.2384 0.4887 ( 6429 PWs) bands (ev): -42.7683 -42.7683 -8.4147 -8.4147 -0.1792 -0.1792 0.8286 0.8286 1.9299 1.9299 7.6884 7.6884 9.8162 9.8162 10.1249 10.1249 11.4391 11.4391 k = 0.4091 0.2362 0.5010 ( 6433 PWs) bands (ev): -42.7683 -42.7683 -8.4069 -8.4069 -0.1612 -0.1612 0.7758 0.7758 1.9022 1.9022 7.6593 7.6593 9.8998 9.8998 10.2154 10.2154 11.3935 11.3935 k = 0.4053 0.2340 0.5134 ( 6437 PWs) bands (ev): -42.7683 -42.7683 -8.3993 -8.3993 -0.1456 -0.1456 0.7289 0.7289 1.8756 1.8756 7.6304 7.6304 9.9619 9.9619 10.3023 10.3023 11.3755 11.3755 k = 0.4015 0.2318 0.5258 ( 6427 PWs) bands (ev): -42.7682 -42.7682 -8.3922 -8.3922 -0.1332 -0.1332 0.6889 0.6889 1.8503 1.8503 7.6019 7.6019 9.9973 9.9973 10.3856 10.3856 11.3893 11.3893 k = 0.3977 0.2296 0.5381 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3854 -8.3854 -0.1246 -0.1246 0.6565 0.6565 1.8262 1.8262 7.5741 7.5741 10.0033 10.0033 10.4665 10.4665 11.4350 11.4350 k = 0.3939 0.2274 0.5505 ( 6437 PWs) bands (ev): -42.7682 -42.7682 -8.3793 -8.3793 -0.1204 -0.1204 0.6326 0.6326 1.8034 1.8034 7.5473 7.5473 9.9818 9.9818 10.5463 10.5463 11.5082 11.5082 k = 0.3902 0.2253 0.5629 ( 6449 PWs) bands (ev): -42.7682 -42.7682 -8.3736 -8.3736 -0.1208 -0.1208 0.6174 0.6174 1.7820 1.7820 7.5218 7.5218 9.9381 9.9381 10.6249 10.6249 11.6014 11.6014 k = 0.3864 0.2231 0.5753 ( 6455 PWs) bands (ev): -42.7682 -42.7682 -8.3687 -8.3687 -0.1256 -0.1256 0.6109 0.6109 1.7621 1.7621 7.4976 7.4976 9.8784 9.8784 10.7022 10.7022 11.7060 11.7060 k = 0.3826 0.2209 0.5876 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3644 -8.3644 -0.1344 -0.1344 0.6127 0.6127 1.7437 1.7437 7.4749 7.4749 9.8081 9.8081 10.7776 10.7776 11.8127 11.8127 k = 0.3788 0.2187 0.6000 ( 6453 PWs) bands (ev): -42.7682 -42.7682 -8.3610 -8.3610 -0.1462 -0.1462 0.6220 0.6220 1.7269 1.7269 7.4538 7.4538 9.7311 9.7311 10.8504 10.8504 11.9096 11.9096 k = 0.3750 0.2165 0.6124 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.6250-0.0722 0.4082 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3583 -8.3583 -0.1601 -0.1601 0.6377 0.6377 1.7117 1.7117 7.4345 7.4345 9.6503 9.6503 10.9202 10.9202 11.9814 11.9814 k = 0.6184-0.0836 0.4082 ( 6459 PWs) bands (ev): -42.7682 -42.7682 -8.3547 -8.3547 -0.1855 -0.1855 0.6718 0.6718 1.6878 1.6878 7.4025 7.4025 9.5067 9.5067 11.0403 11.0403 12.0738 12.0738 k = 0.6118-0.0950 0.4082 ( 6463 PWs) bands (ev): -42.7682 -42.7682 -8.3516 -8.3516 -0.2110 -0.2110 0.7086 0.7086 1.6657 1.6657 7.3708 7.3708 9.3623 9.3623 11.1634 11.1634 12.1644 12.1644 k = 0.6053-0.1064 0.4082 ( 6471 PWs) bands (ev): -42.7682 -42.7682 -8.3489 -8.3489 -0.2361 -0.2361 0.7473 0.7473 1.6457 1.6457 7.3390 7.3390 9.2192 9.2192 11.2888 11.2888 12.2524 12.2524 k = 0.5987-0.1177 0.4082 ( 6453 PWs) bands (ev): -42.7682 -42.7682 -8.3466 -8.3466 -0.2607 -0.2607 0.7871 0.7871 1.6279 1.6279 7.3072 7.3072 9.0793 9.0793 11.4161 11.4161 12.3375 12.3375 k = 0.5921-0.1291 0.4082 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3447 -8.3447 -0.2844 -0.2844 0.8272 0.8272 1.6126 1.6126 7.2752 7.2752 8.9443 8.9443 11.5447 11.5447 12.4192 12.4192 k = 0.5855-0.1405 0.4082 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3431 -8.3431 -0.3070 -0.3070 0.8666 0.8666 1.6001 1.6001 7.2429 7.2429 8.8155 8.8155 11.6737 11.6737 12.4974 12.4974 k = 0.5789-0.1519 0.4082 ( 6457 PWs) bands (ev): -42.7682 -42.7682 -8.3417 -8.3417 -0.3284 -0.3284 0.9047 0.9047 1.5904 1.5904 7.2104 7.2104 8.6940 8.6940 11.8024 11.8024 12.5720 12.5720 k = 0.5724-0.1633 0.4082 ( 6451 PWs) bands (ev): -42.7682 -42.7682 -8.3407 -8.3407 -0.3485 -0.3485 0.9407 0.9407 1.5839 1.5839 7.1775 7.1775 8.5809 8.5809 11.9297 11.9297 12.6435 12.6435 k = 0.5658-0.1747 0.4082 ( 6447 PWs) bands (ev): -42.7682 -42.7682 -8.3398 -8.3398 -0.3671 -0.3671 0.9738 0.9738 1.5805 1.5805 7.1444 7.1444 8.4771 8.4771 12.0542 12.0542 12.7122 12.7122 k = 0.5592-0.1861 0.4082 ( 6435 PWs) bands (ev): -42.7682 -42.7682 -8.3392 -8.3392 -0.3841 -0.3841 1.0034 1.0034 1.5804 1.5804 7.1114 7.1114 8.3831 8.3831 12.1741 12.1741 12.7788 12.7788 k = 0.5526-0.1975 0.4082 ( 6431 PWs) bands (ev): -42.7682 -42.7682 -8.3386 -8.3386 -0.3995 -0.3995 1.0292 1.0292 1.5831 1.5831 7.0788 7.0788 8.2993 8.2993 12.2872 12.2872 12.8441 12.8441 k = 0.5461-0.2089 0.4082 ( 6431 PWs) bands (ev): -42.7682 -42.7682 -8.3383 -8.3383 -0.4132 -0.4132 1.0511 1.0511 1.5883 1.5883 7.0472 7.0472 8.2261 8.2261 12.3911 12.3911 12.9087 12.9087 k = 0.5395-0.2203 0.4082 ( 6431 PWs) bands (ev): -42.7682 -42.7682 -8.3380 -8.3380 -0.4252 -0.4252 1.0689 1.0689 1.5954 1.5954 7.0174 7.0174 8.1635 8.1635 12.4831 12.4831 12.9730 12.9730 k = 0.5329-0.2317 0.4082 ( 6439 PWs) bands (ev): -42.7682 -42.7682 -8.3378 -8.3378 -0.4354 -0.4354 1.0830 1.0830 1.6035 1.6035 6.9900 6.9900 8.1113 8.1113 12.5612 12.5612 13.0360 13.0360 k = 0.5263-0.2431 0.4082 ( 6437 PWs) bands (ev): -42.7682 -42.7682 -8.3377 -8.3377 -0.4438 -0.4438 1.0938 1.0938 1.6117 1.6117 6.9661 6.9661 8.0692 8.0692 12.6241 12.6241 13.0956 13.0956 k = 0.5197-0.2545 0.4082 ( 6428 PWs) bands (ev): -42.7682 -42.7682 -8.3376 -8.3376 -0.4503 -0.4503 1.1017 1.1017 1.6191 1.6191 6.9464 6.9464 8.0369 8.0369 12.6718 12.6718 13.1482 13.1482 k = 0.5132-0.2659 0.4082 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4550 -0.4550 1.1070 1.1070 1.6250 1.6250 6.9318 6.9318 8.0142 8.0142 12.7049 12.7049 13.1894 13.1894 k = 0.5066-0.2773 0.4082 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4579 -0.4579 1.1100 1.1100 1.6288 1.6288 6.9227 6.9227 8.0006 8.0006 12.7243 12.7243 13.2157 13.2157 k = 0.5000-0.2887 0.4082 ( 6434 PWs) bands (ev): -42.7682 -42.7682 -8.3375 -8.3375 -0.4588 -0.4588 1.1110 1.1110 1.6301 1.6301 6.9197 6.9197 7.9961 7.9961 12.7307 12.7307 13.2247 13.2247 Writing output data file LiI.save init_run : 0.14s CPU 0.33s WALL ( 1 calls) electrons : 56.22s CPU 57.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 56.21s CPU 57.19s 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 : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 353 calls) cegterg : 50.60s CPU 51.23s WALL ( 366 calls) Called by sum_band: Called by *egterg: h_psi : 39.42s CPU 40.03s WALL ( 6044 calls) s_psi : 0.56s CPU 0.64s WALL ( 6044 calls) g_psi : 0.09s CPU 0.12s WALL ( 5325 calls) cdiaghg : 10.89s CPU 11.04s WALL ( 5678 calls) cegterg:over : 1.27s CPU 1.26s WALL ( 5325 calls) cegterg:upda : 1.21s CPU 1.19s WALL ( 5325 calls) cegterg:last : 0.62s CPU 0.65s WALL ( 1106 calls) cdiaghg:chol : 0.58s CPU 0.66s WALL ( 5678 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 5678 calls) cdiaghg:para : 0.81s CPU 0.82s WALL ( 11356 calls) Called by h_psi: h_psi:vloc : 37.81s CPU 38.51s WALL ( 6044 calls) h_psi:vnl : 1.55s CPU 1.47s WALL ( 6044 calls) add_vuspsi : 0.81s CPU 0.73s WALL ( 6044 calls) General routines calbec : 0.72s CPU 0.72s WALL ( 6044 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 36.05s CPU 36.65s WALL ( 249140 calls) davcio : 0.13s CPU 0.13s WALL ( 706 calls) Parallel routines fft_scatter : 10.93s CPU 11.42s WALL ( 249155 calls) PWSCF : 1m 5.22s CPU 1m19.29s WALL This run was terminated on: 11:19:44 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=