Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Sr.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 5 734 344 55 Max 33 21 6 739 358 59 Sum 1159 721 211 26469 12627 2085 bravais-lattice index = 14 lattice parameter (alat) = 8.0437 a.u. unit-cell volume = 368.0094 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.043739 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 0.0000000 0.1132076), wk = 0.0028571 k( 14) = ( 0.1226415 0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 0.0000000 0.1886793), wk = 0.0028571 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028571 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028571 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028571 k( 51) = ( 0.4716981 0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018519 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413043 0.1413044), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039063), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195313), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507813), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664063), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976563), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184211 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 88, 18) NL pseudopotentials 0.02 Mb ( 44, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 735) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 88, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Sr.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.0 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.2 secs Computing kpt #: 5 total cpu time spent up to now is 5.3 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 6.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.9 secs Computing kpt #: 20 total cpu time spent up to now is 7.0 secs Computing kpt #: 21 total cpu time spent up to now is 7.1 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.2 secs Computing kpt #: 24 total cpu time spent up to now is 7.3 secs Computing kpt #: 25 total cpu time spent up to now is 7.4 secs Computing kpt #: 26 total cpu time spent up to now is 7.4 secs Computing kpt #: 27 total cpu time spent up to now is 7.5 secs Computing kpt #: 28 total cpu time spent up to now is 7.6 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.7 secs Computing kpt #: 31 total cpu time spent up to now is 7.8 secs Computing kpt #: 32 total cpu time spent up to now is 7.9 secs Computing kpt #: 33 total cpu time spent up to now is 7.9 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 8.1 secs Computing kpt #: 37 total cpu time spent up to now is 8.2 secs Computing kpt #: 38 total cpu time spent up to now is 8.3 secs Computing kpt #: 39 total cpu time spent up to now is 8.4 secs Computing kpt #: 40 total cpu time spent up to now is 8.4 secs Computing kpt #: 41 total cpu time spent up to now is 8.5 secs Computing kpt #: 42 total cpu time spent up to now is 8.6 secs Computing kpt #: 43 total cpu time spent up to now is 8.7 secs Computing kpt #: 44 total cpu time spent up to now is 8.7 secs Computing kpt #: 45 total cpu time spent up to now is 8.8 secs Computing kpt #: 46 total cpu time spent up to now is 8.9 secs Computing kpt #: 47 total cpu time spent up to now is 9.0 secs Computing kpt #: 48 total cpu time spent up to now is 9.1 secs Computing kpt #: 49 total cpu time spent up to now is 9.1 secs Computing kpt #: 50 total cpu time spent up to now is 9.2 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.5 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.7 secs Computing kpt #: 55 total cpu time spent up to now is 9.8 secs Computing kpt #: 56 total cpu time spent up to now is 9.9 secs Computing kpt #: 57 total cpu time spent up to now is 10.0 secs Computing kpt #: 58 total cpu time spent up to now is 10.1 secs Computing kpt #: 59 total cpu time spent up to now is 10.3 secs Computing kpt #: 60 total cpu time spent up to now is 10.4 secs Computing kpt #: 61 total cpu time spent up to now is 10.5 secs Computing kpt #: 62 total cpu time spent up to now is 10.6 secs Computing kpt #: 63 total cpu time spent up to now is 10.7 secs Computing kpt #: 64 total cpu time spent up to now is 10.9 secs Computing kpt #: 65 total cpu time spent up to now is 11.0 secs Computing kpt #: 66 total cpu time spent up to now is 11.8 secs Computing kpt #: 67 total cpu time spent up to now is 11.9 secs Computing kpt #: 68 total cpu time spent up to now is 12.0 secs Computing kpt #: 69 total cpu time spent up to now is 12.2 secs Computing kpt #: 70 total cpu time spent up to now is 12.3 secs Computing kpt #: 71 total cpu time spent up to now is 12.4 secs Computing kpt #: 72 total cpu time spent up to now is 12.5 secs Computing kpt #: 73 total cpu time spent up to now is 12.6 secs Computing kpt #: 74 total cpu time spent up to now is 12.7 secs Computing kpt #: 75 total cpu time spent up to now is 12.8 secs Computing kpt #: 76 total cpu time spent up to now is 12.9 secs Computing kpt #: 77 total cpu time spent up to now is 13.0 secs Computing kpt #: 78 total cpu time spent up to now is 13.2 secs Computing kpt #: 79 total cpu time spent up to now is 13.3 secs Computing kpt #: 80 total cpu time spent up to now is 13.4 secs Computing kpt #: 81 total cpu time spent up to now is 13.5 secs Computing kpt #: 82 total cpu time spent up to now is 13.6 secs Computing kpt #: 83 total cpu time spent up to now is 13.7 secs Computing kpt #: 84 total cpu time spent up to now is 13.8 secs Computing kpt #: 85 total cpu time spent up to now is 13.9 secs Computing kpt #: 86 total cpu time spent up to now is 14.1 secs Computing kpt #: 87 total cpu time spent up to now is 14.2 secs Computing kpt #: 88 total cpu time spent up to now is 14.3 secs Computing kpt #: 89 total cpu time spent up to now is 14.4 secs Computing kpt #: 90 total cpu time spent up to now is 14.5 secs Computing kpt #: 91 total cpu time spent up to now is 14.6 secs Computing kpt #: 92 total cpu time spent up to now is 14.7 secs Computing kpt #: 93 total cpu time spent up to now is 14.8 secs Computing kpt #: 94 total cpu time spent up to now is 14.8 secs Computing kpt #: 95 total cpu time spent up to now is 14.9 secs Computing kpt #: 96 total cpu time spent up to now is 15.0 secs Computing kpt #: 97 total cpu time spent up to now is 15.1 secs Computing kpt #: 98 total cpu time spent up to now is 15.1 secs Computing kpt #: 99 total cpu time spent up to now is 15.2 secs Computing kpt #: 100 total cpu time spent up to now is 15.3 secs Computing kpt #: 101 total cpu time spent up to now is 15.4 secs Computing kpt #: 102 total cpu time spent up to now is 15.4 secs Computing kpt #: 103 total cpu time spent up to now is 15.5 secs Computing kpt #: 104 total cpu time spent up to now is 15.6 secs Computing kpt #: 105 total cpu time spent up to now is 15.7 secs Computing kpt #: 106 total cpu time spent up to now is 15.7 secs Computing kpt #: 107 total cpu time spent up to now is 15.8 secs Computing kpt #: 108 total cpu time spent up to now is 15.9 secs Computing kpt #: 109 total cpu time spent up to now is 16.0 secs Computing kpt #: 110 total cpu time spent up to now is 16.1 secs Computing kpt #: 111 total cpu time spent up to now is 16.1 secs Computing kpt #: 112 total cpu time spent up to now is 16.2 secs Computing kpt #: 113 total cpu time spent up to now is 16.3 secs Computing kpt #: 114 total cpu time spent up to now is 16.4 secs Computing kpt #: 115 total cpu time spent up to now is 16.5 secs Computing kpt #: 116 total cpu time spent up to now is 16.6 secs Computing kpt #: 117 total cpu time spent up to now is 16.7 secs Computing kpt #: 118 total cpu time spent up to now is 16.8 secs Computing kpt #: 119 total cpu time spent up to now is 16.9 secs Computing kpt #: 120 total cpu time spent up to now is 17.0 secs Computing kpt #: 121 total cpu time spent up to now is 17.1 secs Computing kpt #: 122 total cpu time spent up to now is 17.2 secs Computing kpt #: 123 total cpu time spent up to now is 17.3 secs Computing kpt #: 124 total cpu time spent up to now is 17.4 secs Computing kpt #: 125 total cpu time spent up to now is 17.4 secs Computing kpt #: 126 total cpu time spent up to now is 17.5 secs Computing kpt #: 127 total cpu time spent up to now is 17.6 secs Computing kpt #: 128 total cpu time spent up to now is 17.7 secs Computing kpt #: 129 total cpu time spent up to now is 17.8 secs Computing kpt #: 130 total cpu time spent up to now is 17.9 secs Computing kpt #: 131 total cpu time spent up to now is 18.0 secs Computing kpt #: 132 total cpu time spent up to now is 18.0 secs Computing kpt #: 133 total cpu time spent up to now is 18.1 secs Computing kpt #: 134 total cpu time spent up to now is 18.2 secs Computing kpt #: 135 total cpu time spent up to now is 18.3 secs Computing kpt #: 136 total cpu time spent up to now is 18.4 secs Computing kpt #: 137 total cpu time spent up to now is 18.5 secs Computing kpt #: 138 total cpu time spent up to now is 18.6 secs Computing kpt #: 139 total cpu time spent up to now is 18.6 secs Computing kpt #: 140 total cpu time spent up to now is 18.7 secs Computing kpt #: 141 total cpu time spent up to now is 18.8 secs Computing kpt #: 142 total cpu time spent up to now is 18.9 secs Computing kpt #: 143 total cpu time spent up to now is 19.0 secs Computing kpt #: 144 total cpu time spent up to now is 19.1 secs Computing kpt #: 145 total cpu time spent up to now is 19.1 secs Computing kpt #: 146 total cpu time spent up to now is 19.2 secs Computing kpt #: 147 total cpu time spent up to now is 19.3 secs Computing kpt #: 148 total cpu time spent up to now is 19.3 secs Computing kpt #: 149 total cpu time spent up to now is 19.4 secs Computing kpt #: 150 total cpu time spent up 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Computing kpt #: 166 total cpu time spent up to now is 20.9 secs Computing kpt #: 167 total cpu time spent up to now is 21.0 secs Computing kpt #: 168 total cpu time spent up to now is 21.1 secs Computing kpt #: 169 total cpu time spent up to now is 21.2 secs Computing kpt #: 170 total cpu time spent up to now is 21.3 secs Computing kpt #: 171 total cpu time spent up to now is 21.4 secs Computing kpt #: 172 total cpu time spent up to now is 21.5 secs Computing kpt #: 173 total cpu time spent up to now is 21.6 secs Computing kpt #: 174 total cpu time spent up to now is 21.7 secs Computing kpt #: 175 total cpu time spent up to now is 21.8 secs Computing kpt #: 176 total cpu time spent up to now is 21.9 secs Computing kpt #: 177 total cpu time spent up to now is 22.0 secs Computing kpt #: 178 total cpu time spent up to now is 22.1 secs Computing kpt #: 179 total cpu time spent up to now is 22.2 secs Computing kpt #: 180 total cpu time spent up to now is 22.3 secs Computing kpt #: 181 total cpu time spent up to now is 22.4 secs Computing kpt #: 182 total cpu time spent up to now is 22.5 secs Computing kpt #: 183 total cpu time spent up to now is 22.6 secs Computing kpt #: 184 total cpu time spent up to now is 22.6 secs Computing kpt #: 185 total cpu time spent up to now is 22.7 secs Computing kpt #: 186 total cpu time spent up to now is 22.8 secs Computing kpt #: 187 total cpu time spent up to now is 22.9 secs Computing kpt #: 188 total cpu time spent up to now is 23.0 secs Computing kpt #: 189 total cpu time spent up to now is 23.1 secs Computing kpt #: 190 total cpu time spent up to now is 23.2 secs Computing kpt #: 191 total cpu time spent up to now is 23.3 secs Computing kpt #: 192 total cpu time spent up to now is 23.4 secs Computing kpt #: 193 total cpu time spent up to now is 23.5 secs Computing kpt #: 194 total cpu time spent up to now is 23.6 secs Computing kpt #: 195 total cpu time spent up to now is 23.7 secs Computing kpt #: 196 total cpu time spent up to now is 23.8 secs Computing kpt #: 197 total cpu time spent up to now is 23.9 secs Computing kpt #: 198 total cpu time spent up to now is 24.0 secs Computing kpt #: 199 total cpu time spent up to now is 24.1 secs Computing kpt #: 200 total cpu time spent up to now is 24.2 secs Computing kpt #: 201 total cpu time spent up to now is 24.3 secs Computing kpt #: 202 total cpu time spent up to now is 24.4 secs Computing kpt #: 203 total cpu time spent up to now is 24.5 secs Computing kpt #: 204 total cpu time spent up to now is 24.6 secs Computing kpt #: 205 total cpu time spent up to now is 24.7 secs Computing kpt #: 206 total cpu time spent up to now is 24.8 secs Computing kpt #: 207 total cpu time spent up to now is 24.9 secs Computing kpt #: 208 total cpu time spent up to now is 25.0 secs Computing kpt #: 209 total cpu time spent up to now is 25.1 secs Computing kpt #: 210 total cpu time spent up to now is 25.2 secs Computing kpt #: 211 total cpu time spent up to now is 25.3 secs Computing kpt #: 212 total cpu time spent up to now is 25.5 secs Computing kpt #: 213 total cpu time spent up to now is 25.6 secs Computing kpt #: 214 total cpu time spent up to now is 25.7 secs Computing kpt #: 215 total cpu time spent up to now is 25.8 secs Computing kpt #: 216 total cpu time spent up to now is 25.9 secs Computing kpt #: 217 total cpu time spent up to now is 26.0 secs Computing kpt #: 218 total cpu time spent up to now is 26.1 secs Computing kpt #: 219 total cpu time spent up to now is 26.2 secs Computing kpt #: 220 total cpu time spent up to now is 26.3 secs Computing kpt #: 221 total cpu time spent up to now is 26.4 secs Computing kpt #: 222 total cpu time spent up to now is 26.5 secs Computing kpt #: 223 total cpu time spent up to now is 26.6 secs Computing kpt #: 224 total cpu time spent up to now is 26.7 secs Computing kpt #: 225 total cpu time spent up to now is 26.8 secs Computing kpt #: 226 total cpu time spent up to now is 26.9 secs Computing kpt #: 227 total cpu time spent up to now is 26.9 secs Computing kpt #: 228 total cpu time spent up to now is 27.0 secs Computing kpt #: 229 total cpu time spent up to now is 27.1 secs Computing kpt #: 230 total cpu time spent up to now is 27.2 secs Computing kpt #: 231 total cpu time spent up to now is 27.3 secs Computing kpt #: 232 total cpu time spent up to now is 27.3 secs Computing kpt #: 233 total cpu time spent up to now is 27.4 secs Computing kpt #: 234 total cpu time spent up to now is 27.5 secs Computing kpt #: 235 total cpu time spent up to now is 27.6 secs Computing kpt #: 236 total cpu time spent up to now is 27.7 secs Computing kpt #: 237 total cpu time spent up to now is 27.7 secs Computing kpt #: 238 total cpu time spent up to now is 27.8 secs Computing kpt #: 239 total cpu time spent up to now is 27.9 secs Computing kpt #: 240 total cpu time spent up to now is 27.9 secs Computing kpt #: 241 total cpu time spent up to now is 28.0 secs Computing kpt #: 242 total cpu time spent up to now is 28.1 secs Computing kpt #: 243 total cpu time spent up to now is 28.2 secs Computing kpt #: 244 total cpu time spent up to now is 28.2 secs Computing kpt #: 245 total cpu time spent up to now is 28.3 secs Computing kpt #: 246 total cpu time spent up to now is 28.4 secs Computing kpt #: 247 total cpu time spent up to now is 28.5 secs Computing kpt #: 248 total cpu time spent up to now is 28.6 secs Computing kpt #: 249 total cpu time spent up to now is 28.7 secs Computing kpt #: 250 total cpu time spent up to now is 28.8 secs Computing kpt #: 251 total cpu time spent up to now is 28.8 secs Computing kpt #: 252 total cpu time spent up to now is 28.9 secs Computing kpt #: 253 total cpu time spent up to now is 29.1 secs Computing kpt #: 254 total cpu time spent up to now is 29.2 secs Computing kpt #: 255 total cpu time spent up to now is 29.3 secs Computing kpt #: 256 total cpu time spent up to now is 29.4 secs Computing kpt #: 257 total cpu time spent up to now is 29.5 secs Computing kpt #: 258 total cpu time spent up to now is 29.6 secs Computing kpt #: 259 total cpu time spent up to now is 29.7 secs Computing kpt #: 260 total cpu time spent up to now is 29.8 secs Computing kpt #: 261 total cpu time spent up to now is 30.0 secs Computing kpt #: 262 total cpu time spent up to now is 30.1 secs Computing kpt #: 263 total cpu time spent up to now is 30.2 secs Computing kpt #: 264 total cpu time spent up to now is 30.3 secs Computing kpt #: 265 total cpu time spent up to now is 30.4 secs Computing kpt #: 266 total cpu time spent up to now is 30.5 secs Computing kpt #: 267 total cpu time spent up to now is 30.6 secs Computing kpt #: 268 total cpu time spent up to now is 30.7 secs Computing kpt #: 269 total cpu time spent up to now is 30.8 secs Computing kpt #: 270 total cpu time spent up to now is 30.8 secs Computing kpt #: 271 total cpu time spent up to now is 30.9 secs Computing kpt #: 272 total cpu time spent up to now is 31.0 secs Computing kpt #: 273 total cpu time spent up to now is 31.1 secs Computing kpt #: 274 total cpu time spent up to now is 31.2 secs Computing kpt #: 275 total cpu time spent up to now is 31.3 secs Computing kpt #: 276 total cpu time spent up to now is 31.4 secs Computing kpt #: 277 total cpu time spent up to now is 31.4 secs Computing kpt #: 278 total cpu time spent up to now is 31.5 secs Computing kpt #: 279 total cpu time spent up to now is 31.7 secs Computing kpt #: 280 total cpu time spent up to now is 31.8 secs Computing kpt #: 281 total cpu time spent up to now is 31.9 secs Computing kpt #: 282 total cpu time spent up to now is 32.0 secs Computing kpt #: 283 total cpu time spent up to now is 32.1 secs Computing kpt #: 284 total cpu time spent up to now is 32.3 secs Computing kpt #: 285 total cpu time spent up to now is 32.4 secs Computing kpt #: 286 total cpu time spent up to now is 32.5 secs Computing kpt #: 287 total cpu time spent up to now is 32.7 secs Computing kpt #: 288 total cpu time spent up to now is 32.8 secs Computing kpt #: 289 total cpu time spent up to now is 33.0 secs Computing kpt #: 290 total cpu time spent up to now is 33.1 secs Computing kpt #: 291 total cpu time spent up to now is 33.2 secs Computing kpt #: 292 total cpu time spent up to now is 33.3 secs Computing kpt #: 293 total cpu time spent up to now is 33.5 secs Computing kpt #: 294 total cpu time spent up to now is 33.6 secs Computing kpt #: 295 total cpu time spent up to now is 33.7 secs Computing kpt #: 296 total cpu time spent up to now is 33.8 secs Computing kpt #: 297 total cpu time spent up to now is 33.9 secs Computing kpt #: 298 total cpu time spent up to now is 34.0 secs Computing kpt #: 299 total cpu time spent up to now is 34.1 secs Computing kpt #: 300 total cpu time spent up to now is 34.2 secs Computing kpt #: 301 total cpu time spent up to now is 34.3 secs Computing kpt #: 302 total cpu time spent up to now is 34.4 secs Computing kpt #: 303 total cpu time spent up to now is 34.5 secs Computing kpt #: 304 total cpu time spent up to now is 34.6 secs Computing kpt #: 305 total cpu time spent up to now is 34.7 secs Computing kpt #: 306 total cpu time spent up to now is 34.8 secs Computing kpt #: 307 total cpu time spent up to now is 34.9 secs Computing kpt #: 308 total cpu time spent up to now is 35.0 secs Computing kpt #: 309 total cpu time spent up to now is 35.1 secs Computing kpt #: 310 total cpu time spent up to now is 35.2 secs Computing kpt #: 311 total cpu time spent up to now is 35.3 secs Computing kpt #: 312 total cpu time spent up to now is 35.4 secs Computing kpt #: 313 total cpu time spent up to now is 35.5 secs Computing kpt #: 314 total cpu time spent up to now is 35.7 secs Computing kpt #: 315 total cpu time spent up to now is 35.7 secs Computing kpt #: 316 total cpu time spent up to now is 35.8 secs Computing kpt #: 317 total cpu time spent up to now is 35.9 secs Computing kpt #: 318 total cpu time spent up to now is 36.0 secs Computing kpt #: 319 total cpu time spent up to now is 36.1 secs Computing kpt #: 320 total cpu time spent up to now is 36.1 secs Computing kpt #: 321 total cpu time spent up to now is 36.2 secs Computing kpt #: 322 total cpu time spent up to now is 36.3 secs Computing kpt #: 323 total cpu time spent up to now is 36.4 secs Computing kpt #: 324 total cpu time spent up to now is 36.5 secs Computing kpt #: 325 total cpu time spent up to now is 36.5 secs Computing kpt #: 326 total cpu time spent up to now is 36.6 secs Computing kpt #: 327 total cpu time spent up to now is 36.7 secs Computing kpt #: 328 total cpu time spent up to now is 36.8 secs Computing kpt #: 329 total cpu time spent up to now is 36.8 secs Computing kpt #: 330 total cpu time spent up to now is 36.9 secs Computing kpt #: 331 total cpu time spent up to now is 37.0 secs Computing kpt #: 332 total cpu time spent up to now is 37.1 secs Computing kpt #: 333 total cpu time spent up to now is 37.1 secs Computing kpt #: 334 total cpu time spent up to now is 37.2 secs Computing kpt #: 335 total cpu time spent up to now is 37.3 secs Computing kpt #: 336 total cpu time spent up to now is 37.4 secs Computing kpt #: 337 total cpu time spent up to now is 37.4 secs Computing kpt #: 338 total cpu time spent up to now is 37.5 secs Computing kpt #: 339 total cpu time spent up to now is 37.6 secs Computing kpt #: 340 total cpu time spent up to now is 37.7 secs Computing kpt #: 341 total cpu time spent up to now is 37.7 secs Computing kpt #: 342 total cpu time spent up to now is 37.8 secs Computing kpt #: 343 total cpu time spent up to now is 37.9 secs Computing kpt #: 344 total cpu time spent up to now is 38.0 secs Computing kpt #: 345 total cpu time spent up to now is 38.0 secs Computing kpt #: 346 total cpu time spent up to now is 38.1 secs Computing kpt #: 347 total cpu time spent up to now is 38.2 secs Computing kpt #: 348 total cpu time spent up to now is 38.4 secs Computing kpt #: 349 total cpu time spent up to now is 38.5 secs Computing kpt #: 350 total cpu time spent up to now is 38.6 secs ethr = 1.00E-07, avg # of iterations = 20.3 total cpu time spent up to now is 38.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8997 -12.8997 -12.8997 -12.8997 1.5279 1.5279 7.5353 7.5353 7.5353 7.5353 7.5688 7.5688 9.0282 9.0282 k = 0.0094-0.0054 0.0077 ( 1547 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8999 -12.8999 -12.8998 -12.8998 1.5299 1.5299 7.5335 7.5335 7.5363 7.5363 7.5685 7.5685 9.0246 9.0246 k = 0.0189-0.0109 0.0154 ( 1547 PWs) bands (ev): -31.3772 -31.3772 -14.0649 -14.0649 -12.9003 -12.9003 -12.9000 -12.9000 1.5357 1.5357 7.5268 7.5268 7.5390 7.5390 7.5686 7.5686 9.0138 9.0138 k = 0.0283-0.0163 0.0231 ( 1543 PWs) bands (ev): -31.3771 -31.3771 -14.0654 -14.0654 -12.9011 -12.9011 -12.9003 -12.9003 1.5454 1.5454 7.5137 7.5137 7.5435 7.5435 7.5708 7.5708 8.9960 8.9960 k = 0.0377-0.0218 0.0308 ( 1543 PWs) bands (ev): -31.3770 -31.3770 -14.0660 -14.0660 -12.9021 -12.9021 -12.9008 -12.9008 1.5589 1.5589 7.4939 7.4939 7.5498 7.5498 7.5758 7.5758 8.9711 8.9711 k = 0.0472-0.0272 0.0385 ( 1543 PWs) bands (ev): -31.3769 -31.3769 -14.0668 -14.0668 -12.9035 -12.9035 -12.9014 -12.9014 1.5763 1.5763 7.4679 7.4679 7.5580 7.5580 7.5833 7.5833 8.9395 8.9395 k = 0.0566-0.0327 0.0462 ( 1551 PWs) bands (ev): -31.3767 -31.3767 -14.0678 -14.0678 -12.9051 -12.9051 -12.9022 -12.9022 1.5975 1.5975 7.4364 7.4364 7.5680 7.5680 7.5930 7.5930 8.9012 8.9012 k = 0.0660-0.0381 0.0539 ( 1551 PWs) bands (ev): -31.3765 -31.3765 -14.0689 -14.0689 -12.9070 -12.9070 -12.9031 -12.9031 1.6225 1.6225 7.3998 7.3998 7.5799 7.5799 7.6049 7.6049 8.8566 8.8566 k = 0.0755-0.0436 0.0616 ( 1551 PWs) bands (ev): -31.3762 -31.3762 -14.0702 -14.0702 -12.9092 -12.9092 -12.9041 -12.9041 1.6513 1.6513 7.3588 7.3588 7.5935 7.5935 7.6188 7.6188 8.8060 8.8060 k = 0.0849-0.0490 0.0693 ( 1551 PWs) bands (ev): -31.3759 -31.3759 -14.0717 -14.0717 -12.9116 -12.9116 -12.9052 -12.9052 1.6838 1.6838 7.3139 7.3139 7.6091 7.6091 7.6347 7.6347 8.7497 8.7497 k = 0.0943-0.0545 0.0770 ( 1551 PWs) bands (ev): -31.3756 -31.3756 -14.0733 -14.0733 -12.9143 -12.9143 -12.9064 -12.9064 1.7199 1.7199 7.2655 7.2655 7.6265 7.6265 7.6527 7.6527 8.6881 8.6881 k = 0.1038-0.0599 0.0847 ( 1547 PWs) bands (ev): -31.3753 -31.3753 -14.0750 -14.0750 -12.9172 -12.9172 -12.9078 -12.9078 1.7597 1.7597 7.2141 7.2141 7.6459 7.6459 7.6726 7.6726 8.6217 8.6217 k = 0.1132-0.0654 0.0924 ( 1547 PWs) bands (ev): -31.3749 -31.3749 -14.0770 -14.0770 -12.9204 -12.9204 -12.9093 -12.9093 1.8030 1.8030 7.1602 7.1602 7.6671 7.6671 7.6945 7.6945 8.5508 8.5508 k = 0.1226-0.0708 0.1001 ( 1551 PWs) bands (ev): -31.3746 -31.3746 -14.0790 -14.0790 -12.9237 -12.9237 -12.9108 -12.9108 1.8499 1.8499 7.1043 7.1043 7.6903 7.6903 7.7184 7.7184 8.4761 8.4761 k = 0.1321-0.0763 0.1078 ( 1555 PWs) bands (ev): -31.3741 -31.3741 -14.0812 -14.0812 -12.9273 -12.9273 -12.9125 -12.9125 1.9001 1.9001 7.0466 7.0466 7.7153 7.7153 7.7444 7.7444 8.3979 8.3979 k = 0.1415-0.0817 0.1155 ( 1555 PWs) bands (ev): -31.3737 -31.3737 -14.0835 -14.0835 -12.9311 -12.9311 -12.9143 -12.9143 1.9538 1.9538 6.9877 6.9877 7.7423 7.7423 7.7723 7.7723 8.3168 8.3168 k = 0.1509-0.0871 0.1232 ( 1555 PWs) bands (ev): -31.3733 -31.3733 -14.0859 -14.0859 -12.9350 -12.9350 -12.9161 -12.9161 2.0107 2.0107 6.9278 6.9278 7.7711 7.7711 7.8024 7.8024 8.2333 8.2333 k = 0.1604-0.0926 0.1309 ( 1559 PWs) bands (ev): -31.3728 -31.3728 -14.0884 -14.0884 -12.9391 -12.9391 -12.9181 -12.9181 2.0708 2.0708 6.8673 6.8673 7.8017 7.8017 7.8345 7.8345 8.1481 8.1481 k = 0.1698-0.0980 0.1387 ( 1559 PWs) bands (ev): -31.3723 -31.3723 -14.0910 -14.0910 -12.9433 -12.9433 -12.9201 -12.9201 2.1340 2.1340 6.8064 6.8064 7.8337 7.8337 7.8687 7.8687 8.0620 8.0620 k = 0.1792-0.1035 0.1464 ( 1559 PWs) bands (ev): -31.3718 -31.3718 -14.0937 -14.0937 -12.9476 -12.9476 -12.9222 -12.9222 2.2003 2.2003 6.7454 6.7454 7.8647 7.8647 7.9050 7.9050 7.9778 7.9778 k = 0.1887-0.1089 0.1541 ( 1559 PWs) bands (ev): -31.3713 -31.3713 -14.0964 -14.0964 -12.9521 -12.9521 -12.9243 -12.9243 2.2694 2.2694 6.6846 6.6846 7.8627 7.8627 7.9280 7.9280 7.9434 7.9434 k = 0.1981-0.1144 0.1618 ( 1559 PWs) bands (ev): -31.3707 -31.3707 -14.0992 -14.0992 -12.9566 -12.9566 -12.9265 -12.9265 2.3412 2.3412 6.6241 6.6241 7.7859 7.7859 7.9549 7.9549 7.9840 7.9840 k = 0.2075-0.1198 0.1695 ( 1559 PWs) bands (ev): -31.3702 -31.3702 -14.1021 -14.1021 -12.9612 -12.9612 -12.9287 -12.9287 2.4157 2.4157 6.5642 6.5642 7.6989 7.6989 7.9943 7.9943 8.0268 8.0268 k = 0.2170-0.1253 0.1772 ( 1571 PWs) bands (ev): -31.3696 -31.3696 -14.1050 -14.1050 -12.9659 -12.9659 -12.9310 -12.9310 2.4927 2.4927 6.5051 6.5051 7.6109 7.6109 8.0372 8.0372 8.0717 8.0717 k = 0.2264-0.1307 0.1849 ( 1579 PWs) bands (ev): -31.3691 -31.3691 -14.1080 -14.1080 -12.9705 -12.9705 -12.9333 -12.9333 2.5721 2.5721 6.4469 6.4469 7.5234 7.5234 8.0827 8.0827 8.1188 8.1188 k = 0.2358-0.1362 0.1926 ( 1587 PWs) bands (ev): -31.3685 -31.3685 -14.1110 -14.1110 -12.9753 -12.9753 -12.9356 -12.9356 2.6536 2.6536 6.3897 6.3897 7.4369 7.4369 8.1305 8.1305 8.1682 8.1682 k = 0.2453-0.1416 0.2003 ( 1587 PWs) bands (ev): -31.3679 -31.3679 -14.1140 -14.1140 -12.9800 -12.9800 -12.9379 -12.9379 2.7371 2.7371 6.3337 6.3337 7.3518 7.3518 8.1807 8.1807 8.2198 8.2198 k = 0.2547-0.1471 0.2080 ( 1587 PWs) bands (ev): -31.3673 -31.3673 -14.1170 -14.1170 -12.9847 -12.9847 -12.9402 -12.9402 2.8224 2.8224 6.2791 6.2791 7.2684 7.2684 8.2331 8.2331 8.2736 8.2736 k = 0.2642-0.1525 0.2157 ( 1587 PWs) bands (ev): -31.3668 -31.3668 -14.1200 -14.1200 -12.9893 -12.9893 -12.9425 -12.9425 2.9093 2.9093 6.2258 6.2258 7.1869 7.1869 8.2878 8.2878 8.3297 8.3297 k = 0.2736-0.1580 0.2234 ( 1579 PWs) bands (ev): -31.3662 -31.3662 -14.1229 -14.1229 -12.9940 -12.9940 -12.9448 -12.9448 2.9976 2.9976 6.1741 6.1741 7.1078 7.1078 8.3448 8.3448 8.3881 8.3881 k = 0.2830-0.1634 0.2311 ( 1572 PWs) bands (ev): -31.3656 -31.3656 -14.1259 -14.1259 -12.9985 -12.9985 -12.9471 -12.9471 3.0870 3.0870 6.1240 6.1240 7.0311 7.0311 8.4041 8.4041 8.4487 8.4487 k = 0.2925-0.1688 0.2388 ( 1572 PWs) bands (ev): -31.3651 -31.3651 -14.1288 -14.1288 -13.0030 -13.0030 -12.9494 -12.9494 3.1772 3.1772 6.0755 6.0755 6.9572 6.9572 8.4656 8.4656 8.5117 8.5117 k = 0.3019-0.1743 0.2465 ( 1580 PWs) bands (ev): -31.3645 -31.3645 -14.1317 -14.1317 -13.0074 -13.0074 -12.9516 -12.9516 3.2679 3.2679 6.0288 6.0288 6.8863 6.8863 8.5295 8.5295 8.5770 8.5770 k = 0.3113-0.1797 0.2542 ( 1580 PWs) bands (ev): -31.3640 -31.3640 -14.1345 -14.1345 -13.0117 -13.0117 -12.9537 -12.9537 3.3589 3.3589 5.9840 5.9840 6.8185 6.8185 8.5956 8.5956 8.6445 8.6445 k = 0.3208-0.1852 0.2619 ( 1580 PWs) bands (ev): -31.3635 -31.3635 -14.1372 -14.1372 -13.0159 -13.0159 -12.9559 -12.9559 3.4498 3.4498 5.9410 5.9410 6.7540 6.7540 8.6641 8.6641 8.7144 8.7144 k = 0.3302-0.1906 0.2696 ( 1580 PWs) bands (ev): -31.3630 -31.3630 -14.1398 -14.1398 -13.0199 -13.0199 -12.9579 -12.9579 3.5401 3.5401 5.9000 5.9000 6.6931 6.6931 8.7349 8.7349 8.7867 8.7867 k = 0.3396-0.1961 0.2773 ( 1580 PWs) bands (ev): -31.3625 -31.3625 -14.1424 -14.1424 -13.0238 -13.0238 -12.9599 -12.9599 3.6295 3.6295 5.8609 5.8609 6.6359 6.6359 8.8080 8.8080 8.8612 8.8612 k = 0.3491-0.2015 0.2850 ( 1580 PWs) bands (ev): -31.3620 -31.3620 -14.1449 -14.1449 -13.0275 -13.0275 -12.9618 -12.9618 3.7175 3.7175 5.8239 5.8239 6.5825 6.5825 8.8834 8.8834 8.9381 8.9381 k = 0.3585-0.2070 0.2927 ( 1580 PWs) bands (ev): -31.3616 -31.3616 -14.1472 -14.1472 -13.0311 -13.0311 -12.9637 -12.9637 3.8037 3.8037 5.7889 5.7889 6.5331 6.5331 8.9612 8.9612 9.0173 9.0173 k = 0.3679-0.2124 0.3004 ( 1580 PWs) bands (ev): -31.3611 -31.3611 -14.1495 -14.1495 -13.0345 -13.0345 -12.9654 -12.9654 3.8875 3.8875 5.7560 5.7560 6.4878 6.4878 9.0412 9.0412 9.0988 9.0988 k = 0.3774-0.2179 0.3081 ( 1584 PWs) bands (ev): -31.3607 -31.3607 -14.1516 -14.1516 -13.0377 -13.0377 -12.9671 -12.9671 3.9684 3.9684 5.7253 5.7253 6.4468 6.4468 9.1236 9.1236 9.1826 9.1826 k = 0.3868-0.2233 0.3158 ( 1584 PWs) bands (ev): -31.3603 -31.3603 -14.1536 -14.1536 -13.0407 -13.0407 -12.9686 -12.9686 4.0459 4.0459 5.6968 5.6968 6.4099 6.4099 9.2084 9.2084 9.2688 9.2688 k = 0.3962-0.2288 0.3235 ( 1584 PWs) bands (ev): -31.3600 -31.3600 -14.1555 -14.1555 -13.0434 -13.0434 -12.9701 -12.9701 4.1194 4.1194 5.6704 5.6704 6.3774 6.3774 9.2954 9.2954 9.3572 9.3572 k = 0.4057-0.2342 0.3312 ( 1592 PWs) bands (ev): -31.3596 -31.3596 -14.1572 -14.1572 -13.0460 -13.0460 -12.9714 -12.9714 4.1883 4.1883 5.6463 5.6463 6.3491 6.3491 9.3847 9.3847 9.4478 9.4478 k = 0.4151-0.2397 0.3389 ( 1592 PWs) bands (ev): -31.3593 -31.3593 -14.1588 -14.1588 -13.0484 -13.0484 -12.9727 -12.9727 4.2522 4.2522 5.6244 5.6244 6.3250 6.3250 9.4763 9.4763 9.5407 9.5407 k = 0.4245-0.2451 0.3466 ( 1592 PWs) bands (ev): -31.3590 -31.3590 -14.1602 -14.1602 -13.0505 -13.0505 -12.9738 -12.9738 4.3106 4.3106 5.6048 5.6048 6.3048 6.3048 9.5701 9.5701 9.6357 9.6357 k = 0.4340-0.2505 0.3543 ( 1592 PWs) bands (ev): -31.3588 -31.3588 -14.1615 -14.1615 -13.0524 -13.0524 -12.9748 -12.9748 4.3629 4.3629 5.5874 5.5874 6.2883 6.2883 9.6662 9.6662 9.7328 9.7328 k = 0.4434-0.2560 0.3620 ( 1592 PWs) bands (ev): -31.3586 -31.3586 -14.1626 -14.1626 -13.0540 -13.0540 -12.9757 -12.9757 4.4088 4.4088 5.5723 5.5723 6.2753 6.2753 9.7645 9.7645 9.8317 9.8317 k = 0.4528-0.2614 0.3697 ( 1588 PWs) bands (ev): -31.3584 -31.3584 -14.1635 -14.1635 -13.0554 -13.0554 -12.9764 -12.9764 4.4481 4.4481 5.5595 5.5595 6.2652 6.2652 9.8650 9.8650 9.9318 9.9318 k = 0.4623-0.2669 0.3774 ( 1588 PWs) bands (ev): -31.3583 -31.3583 -14.1643 -14.1643 -13.0566 -13.0566 -12.9770 -12.9770 4.4805 4.4805 5.5491 5.5491 6.2578 6.2578 9.9675 9.9675 10.0278 10.0278 k = 0.4717-0.2723 0.3851 ( 1588 PWs) bands (ev): -31.3581 -31.3581 -14.1649 -14.1649 -13.0575 -13.0575 -12.9775 -12.9775 4.5057 4.5057 5.5409 5.5409 6.2526 6.2526 10.0705 10.0705 10.0721 10.0721 k = 0.4811-0.2778 0.3928 ( 1588 PWs) bands (ev): -31.3581 -31.3581 -14.1654 -14.1654 -13.0581 -13.0581 -12.9778 -12.9778 4.5239 4.5239 5.5351 5.5351 6.2492 6.2492 10.0797 10.0797 10.1783 10.1783 k = 0.4906-0.2832 0.4005 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0585 -13.0585 -12.9780 -12.9780 4.5348 4.5348 5.5316 5.5316 6.2473 6.2473 10.0840 10.0840 10.2850 10.2850 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0586 -13.0586 -12.9781 -12.9781 4.5384 4.5384 5.5304 5.5304 6.2467 6.2467 10.0854 10.0854 10.3677 10.3677 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0586 -13.0586 -12.9781 -12.9781 4.5384 4.5384 5.5304 5.5304 6.2467 6.2467 10.0854 10.0854 10.3677 10.3677 k = 0.5000-0.2780 0.4158 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0586 -13.0586 -12.9781 -12.9781 4.5401 4.5401 5.5308 5.5308 6.2458 6.2458 10.0578 10.0578 10.3680 10.3680 k = 0.5000-0.2673 0.4234 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0584 -13.0584 -12.9783 -12.9783 4.5451 4.5451 5.5321 5.5321 6.2432 6.2432 9.9843 9.9843 10.3692 10.3692 k = 0.5000-0.2566 0.4309 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0582 -13.0582 -12.9786 -12.9786 4.5536 4.5536 5.5341 5.5341 6.2388 6.2388 9.8816 9.8816 10.3714 10.3714 k = 0.5000-0.2459 0.4385 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0579 -13.0579 -12.9790 -12.9790 4.5653 4.5653 5.5369 5.5369 6.2327 6.2327 9.7618 9.7618 10.3743 10.3743 k = 0.5000-0.2352 0.4460 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0575 -13.0575 -12.9795 -12.9795 4.5803 4.5803 5.5406 5.5406 6.2251 6.2251 9.6322 9.6322 10.3772 10.3772 k = 0.5000-0.2245 0.4536 ( 1578 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0571 -13.0571 -12.9801 -12.9801 4.5985 4.5985 5.5451 5.5451 6.2158 6.2158 9.4970 9.4970 10.3798 10.3798 k = 0.5000-0.2138 0.4612 ( 1578 PWs) bands (ev): -31.3580 -31.3580 -14.1655 -14.1655 -13.0565 -13.0565 -12.9808 -12.9808 4.6198 4.6198 5.5504 5.5504 6.2050 6.2050 9.3590 9.3590 10.3819 10.3819 k = 0.5000-0.2031 0.4687 ( 1574 PWs) bands (ev): -31.3580 -31.3580 -14.1655 -14.1655 -13.0559 -13.0559 -12.9816 -12.9816 4.6442 4.6442 5.5565 5.5565 6.1928 6.1928 9.2200 9.2200 10.3836 10.3836 k = 0.5000-0.1925 0.4763 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1654 -14.1654 -13.0552 -13.0552 -12.9825 -12.9825 4.6714 4.6714 5.5634 5.5634 6.1792 6.1792 9.0811 9.0811 10.3850 10.3850 k = 0.5000-0.1818 0.4838 ( 1580 PWs) bands (ev): -31.3580 -31.3580 -14.1654 -14.1654 -13.0544 -13.0544 -12.9835 -12.9835 4.7013 4.7013 5.5712 5.5712 6.1645 6.1645 8.9434 8.9434 10.3860 10.3860 k = 0.5000-0.1711 0.4914 ( 1580 PWs) bands (ev): -31.3580 -31.3580 -14.1653 -14.1653 -13.0536 -13.0536 -12.9845 -12.9845 4.7339 4.7339 5.5798 5.5798 6.1486 6.1486 8.8076 8.8076 10.3869 10.3869 k = 0.5000-0.1604 0.4990 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1652 -14.1652 -13.0527 -13.0527 -12.9856 -12.9856 4.7687 4.7687 5.5891 5.5891 6.1316 6.1316 8.6744 8.6744 10.3877 10.3877 k = 0.5000-0.1497 0.5065 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1651 -14.1651 -13.0518 -13.0518 -12.9868 -12.9868 4.8057 4.8057 5.5993 5.5993 6.1138 6.1138 8.5444 8.5444 10.3884 10.3884 k = 0.5000-0.1390 0.5141 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1651 -14.1651 -13.0508 -13.0508 -12.9880 -12.9880 4.8444 4.8444 5.6103 5.6103 6.0951 6.0951 8.4182 8.4182 10.3890 10.3890 k = 0.5000-0.1283 0.5217 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1650 -14.1650 -13.0498 -13.0498 -12.9893 -12.9893 4.8845 4.8845 5.6220 5.6220 6.0758 6.0758 8.2963 8.2963 10.3895 10.3895 k = 0.5000-0.1176 0.5292 ( 1580 PWs) bands (ev): -31.3580 -31.3580 -14.1649 -14.1649 -13.0488 -13.0488 -12.9905 -12.9905 4.9257 4.9257 5.6346 5.6346 6.0559 6.0559 8.1795 8.1795 10.3900 10.3900 k = 0.5000-0.1069 0.5368 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1649 -14.1649 -13.0477 -13.0477 -12.9918 -12.9918 4.9674 4.9674 5.6479 5.6479 6.0355 6.0355 8.0682 8.0682 10.3904 10.3904 k = 0.5000-0.0962 0.5443 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1648 -14.1648 -13.0467 -13.0467 -12.9930 -12.9930 5.0090 5.0090 5.6619 5.6619 6.0148 6.0148 7.9633 7.9633 10.3908 10.3908 k = 0.5000-0.0855 0.5519 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1648 -14.1648 -13.0457 -13.0457 -12.9942 -12.9942 5.0498 5.0498 5.6767 5.6767 5.9939 5.9939 7.8655 7.8655 10.3912 10.3912 k = 0.5000-0.0748 0.5595 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1647 -14.1647 -13.0447 -13.0447 -12.9954 -12.9954 5.0892 5.0892 5.6921 5.6921 5.9729 5.9729 7.7757 7.7757 10.3915 10.3915 k = 0.5000-0.0642 0.5670 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1647 -14.1647 -13.0438 -13.0438 -12.9965 -12.9965 5.1262 5.1262 5.7081 5.7081 5.9518 5.9518 7.6948 7.6948 10.3918 10.3918 k = 0.5000-0.0535 0.5746 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1646 -14.1646 -13.0429 -13.0429 -12.9975 -12.9975 5.1599 5.1599 5.7247 5.7247 5.9310 5.9310 7.6238 7.6238 10.3920 10.3920 k = 0.5000-0.0428 0.5821 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1646 -14.1646 -13.0422 -13.0422 -12.9983 -12.9983 5.1894 5.1894 5.7417 5.7417 5.9104 5.9104 7.5638 7.5638 10.3922 10.3922 k = 0.5000-0.0321 0.5897 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0416 -13.0416 -12.9990 -12.9990 5.2135 5.2135 5.7587 5.7587 5.8906 5.8906 7.5158 7.5158 10.3924 10.3924 k = 0.5000-0.0214 0.5973 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0412 -13.0412 -12.9995 -12.9995 5.2316 5.2316 5.7752 5.7752 5.8720 5.8720 7.4807 7.4807 10.3925 10.3925 k = 0.5000-0.0107 0.6048 ( 1576 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0409 -13.0409 -12.9998 -12.9998 5.2427 5.2427 5.7894 5.7894 5.8566 5.8566 7.4593 7.4593 10.3926 10.3926 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0408 -13.0408 -12.9999 -12.9999 5.2465 5.2465 5.7959 5.7959 5.8497 5.8497 7.4521 7.4521 10.3926 10.3926 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0408 -13.0408 -12.9999 -12.9999 5.2465 5.2465 5.7959 5.7959 5.8497 5.8497 7.4521 7.4521 10.3926 10.3926 k = 0.4934 0.0114 0.6124 ( 1574 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0409 -13.0409 -12.9998 -12.9998 5.2444 5.2444 5.7910 5.7910 5.8529 5.8529 7.4585 7.4585 10.3818 10.3818 k = 0.4868 0.0228 0.6124 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0410 -13.0410 -12.9995 -12.9995 5.2390 5.2390 5.7771 5.7771 5.8618 5.8618 7.4775 7.4775 10.3540 10.3540 k = 0.4803 0.0342 0.6124 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1644 -14.1644 -13.0413 -13.0413 -12.9989 -12.9989 5.2309 5.2309 5.7564 5.7564 5.8739 5.8739 7.5082 7.5082 10.3163 10.3163 k = 0.4737 0.0456 0.6124 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1643 -14.1643 -13.0417 -13.0417 -12.9982 -12.9982 5.2210 5.2210 5.7311 5.7311 5.8876 5.8876 7.5496 7.5496 10.2738 10.2738 k = 0.4671 0.0570 0.6124 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1642 -14.1642 -13.0422 -13.0422 -12.9973 -12.9973 5.2097 5.2097 5.7027 5.7027 5.9019 5.9019 7.6005 7.6005 10.2277 10.2277 k = 0.4605 0.0684 0.6124 ( 1585 PWs) bands (ev): -31.3581 -31.3581 -14.1641 -14.1641 -13.0428 -13.0428 -12.9963 -12.9963 5.1977 5.1977 5.6724 5.6724 5.9164 5.9164 7.6596 7.6596 10.1687 10.1687 k = 0.4539 0.0798 0.6124 ( 1588 PWs) bands (ev): -31.3581 -31.3581 -14.1640 -14.1640 -13.0434 -13.0434 -12.9953 -12.9953 5.1852 5.1852 5.6413 5.6413 5.9308 5.9308 7.7258 7.7258 10.0862 10.0862 k = 0.4474 0.0912 0.6124 ( 1587 PWs) bands (ev): -31.3581 -31.3581 -14.1639 -14.1639 -13.0440 -13.0440 -12.9942 -12.9942 5.1727 5.1727 5.6102 5.6102 5.9450 5.9450 7.7979 7.7979 9.9957 9.9957 k = 0.4408 0.1026 0.6124 ( 1587 PWs) bands (ev): -31.3582 -31.3582 -14.1637 -14.1637 -13.0446 -13.0446 -12.9931 -12.9931 5.1602 5.1602 5.5801 5.5801 5.9585 5.9585 7.8749 7.8749 9.9022 9.9022 k = 0.4342 0.1140 0.6124 ( 1581 PWs) bands (ev): -31.3582 -31.3582 -14.1636 -14.1636 -13.0452 -13.0452 -12.9920 -12.9920 5.1482 5.1482 5.5514 5.5514 5.9714 5.9714 7.9560 7.9560 9.8071 9.8071 k = 0.4276 0.1253 0.6124 ( 1580 PWs) bands (ev): -31.3582 -31.3582 -14.1635 -14.1635 -13.0457 -13.0457 -12.9909 -12.9909 5.1367 5.1367 5.5249 5.5249 5.9834 5.9834 8.0403 8.0403 9.7109 9.7109 k = 0.4211 0.1367 0.6124 ( 1580 PWs) bands (ev): -31.3583 -31.3583 -14.1634 -14.1634 -13.0463 -13.0463 -12.9900 -12.9900 5.1261 5.1261 5.5008 5.5008 5.9943 5.9943 8.1269 8.1269 9.6142 9.6142 k = 0.4145 0.1481 0.6124 ( 1574 PWs) bands (ev): -31.3583 -31.3583 -14.1633 -14.1633 -13.0468 -13.0468 -12.9891 -12.9891 5.1164 5.1164 5.4795 5.4795 6.0041 6.0041 8.2150 8.2150 9.5178 9.5178 k = 0.4079 0.1595 0.6124 ( 1574 PWs) bands (ev): -31.3583 -31.3583 -14.1633 -14.1633 -13.0472 -13.0472 -12.9883 -12.9883 5.1078 5.1078 5.4612 5.4612 6.0127 6.0127 8.3033 8.3033 9.4226 9.4226 k = 0.4013 0.1709 0.6124 ( 1575 PWs) bands (ev): -31.3583 -31.3583 -14.1632 -14.1632 -13.0475 -13.0475 -12.9876 -12.9876 5.1005 5.1005 5.4461 5.4461 6.0198 6.0198 8.3905 8.3905 9.3301 9.3301 k = 0.3947 0.1823 0.6124 ( 1571 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0478 -13.0478 -12.9871 -12.9871 5.0947 5.0947 5.4343 5.4343 6.0254 6.0254 8.4737 8.4737 9.2428 9.2428 k = 0.3882 0.1937 0.6124 ( 1573 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0480 -13.0480 -12.9867 -12.9867 5.0904 5.0904 5.4258 5.4258 6.0295 6.0295 8.5480 8.5480 9.1656 9.1656 k = 0.3816 0.2051 0.6124 ( 1573 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0481 -13.0481 -12.9865 -12.9865 5.0878 5.0878 5.4207 5.4207 6.0320 6.0320 8.6036 8.6036 9.1082 9.1082 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.3683 0.2126 0.6014 ( 1568 PWs) bands (ev): -31.3585 -31.3585 -14.1626 -14.1626 -13.0476 -13.0476 -12.9861 -12.9861 5.1329 5.1329 5.3863 5.3863 6.0192 6.0192 8.5651 8.5651 9.0802 9.0802 k = 0.3616 0.2088 0.5905 ( 1568 PWs) bands (ev): -31.3586 -31.3586 -14.1621 -14.1621 -13.0470 -13.0470 -12.9855 -12.9855 5.1675 5.1675 5.3603 5.3603 6.0065 6.0065 8.5079 8.5079 9.0869 9.0869 k = 0.3549 0.2049 0.5796 ( 1568 PWs) bands (ev): -31.3587 -31.3587 -14.1616 -14.1616 -13.0464 -13.0464 -12.9848 -12.9848 5.1730 5.1730 5.3588 5.3588 5.9948 5.9948 8.4538 8.4538 9.1062 9.1062 k = 0.3482 0.2010 0.5686 ( 1572 PWs) bands (ev): -31.3588 -31.3588 -14.1609 -14.1609 -13.0458 -13.0458 -12.9839 -12.9839 5.1410 5.1410 5.3904 5.3904 5.9844 5.9844 8.4027 8.4027 9.1376 9.1376 k = 0.3415 0.1972 0.5577 ( 1572 PWs) bands (ev): -31.3590 -31.3590 -14.1602 -14.1602 -13.0452 -13.0452 -12.9827 -12.9827 5.0859 5.0859 5.4408 5.4408 5.9753 5.9753 8.3547 8.3547 9.1808 9.1808 k = 0.3348 0.1933 0.5468 ( 1568 PWs) bands (ev): -31.3591 -31.3591 -14.1595 -14.1595 -13.0446 -13.0446 -12.9814 -12.9814 5.0186 5.0186 5.4996 5.4996 5.9677 5.9677 8.3098 8.3098 9.2352 9.2352 k = 0.3281 0.1894 0.5358 ( 1568 PWs) bands (ev): -31.3593 -31.3593 -14.1586 -14.1586 -13.0439 -13.0439 -12.9799 -12.9799 4.9434 4.9434 5.5629 5.5629 5.9616 5.9616 8.2681 8.2681 9.3001 9.3001 k = 0.3214 0.1856 0.5249 ( 1572 PWs) bands (ev): -31.3595 -31.3595 -14.1577 -14.1577 -13.0432 -13.0432 -12.9782 -12.9782 4.8622 4.8622 5.6290 5.6290 5.9573 5.9573 8.2295 8.2295 9.3744 9.3744 k = 0.3147 0.1817 0.5140 ( 1574 PWs) bands (ev): -31.3597 -31.3597 -14.1567 -14.1567 -13.0424 -13.0424 -12.9764 -12.9764 4.7763 4.7763 5.6972 5.6972 5.9548 5.9548 8.1942 8.1942 9.3942 9.3942 k = 0.3080 0.1778 0.5030 ( 1574 PWs) bands (ev): -31.3600 -31.3600 -14.1555 -14.1555 -13.0415 -13.0415 -12.9744 -12.9744 4.6865 4.6865 5.7671 5.7671 5.9542 5.9542 8.1620 8.1620 9.3352 9.3352 k = 0.3013 0.1740 0.4921 ( 1574 PWs) bands (ev): -31.3602 -31.3602 -14.1543 -14.1543 -13.0404 -13.0404 -12.9724 -12.9724 4.5936 4.5936 5.8384 5.8384 5.9556 5.9556 8.1330 8.1330 9.2753 9.2753 k = 0.2946 0.1701 0.4811 ( 1568 PWs) bands (ev): -31.3605 -31.3605 -14.1530 -14.1530 -13.0392 -13.0392 -12.9702 -12.9702 4.4980 4.4980 5.9103 5.9103 5.9597 5.9597 8.1073 8.1073 9.2150 9.2150 k = 0.2879 0.1662 0.4702 ( 1568 PWs) bands (ev): -31.3608 -31.3608 -14.1516 -14.1516 -13.0378 -13.0378 -12.9680 -12.9680 4.4004 4.4004 5.9610 5.9610 5.9883 5.9883 8.0847 8.0847 9.1544 9.1544 k = 0.2812 0.1624 0.4593 ( 1562 PWs) bands (ev): -31.3611 -31.3611 -14.1501 -14.1501 -13.0363 -13.0363 -12.9657 -12.9657 4.3011 4.3011 5.9705 5.9705 6.0612 6.0612 8.0654 8.0654 9.0938 9.0938 k = 0.2746 0.1585 0.4483 ( 1566 PWs) bands (ev): -31.3614 -31.3614 -14.1485 -14.1485 -13.0346 -13.0346 -12.9633 -12.9633 4.2007 4.2007 5.9806 5.9806 6.1365 6.1365 8.0493 8.0493 9.0333 9.0333 k = 0.2679 0.1546 0.4374 ( 1566 PWs) bands (ev): -31.3618 -31.3618 -14.1467 -14.1467 -13.0327 -13.0327 -12.9609 -12.9609 4.0995 4.0995 5.9927 5.9927 6.2127 6.2127 8.0363 8.0363 8.9729 8.9729 k = 0.2612 0.1508 0.4265 ( 1562 PWs) bands (ev): -31.3621 -31.3621 -14.1449 -14.1449 -13.0306 -13.0306 -12.9584 -12.9584 3.9978 3.9978 6.0071 6.0071 6.2894 6.2894 8.0265 8.0265 8.9129 8.9129 k = 0.2545 0.1469 0.4155 ( 1564 PWs) bands (ev): -31.3625 -31.3625 -14.1430 -14.1430 -13.0283 -13.0283 -12.9560 -12.9560 3.8960 3.8960 6.0238 6.0238 6.3665 6.3665 8.0199 8.0199 8.8532 8.8532 k = 0.2478 0.1430 0.4046 ( 1564 PWs) bands (ev): -31.3629 -31.3629 -14.1409 -14.1409 -13.0257 -13.0257 -12.9535 -12.9535 3.7943 3.7943 6.0428 6.0428 6.4438 6.4438 8.0164 8.0164 8.7940 8.7940 k = 0.2411 0.1392 0.3937 ( 1564 PWs) bands (ev): -31.3633 -31.3633 -14.1388 -14.1388 -13.0230 -13.0230 -12.9510 -12.9510 3.6930 3.6930 6.0642 6.0642 6.5211 6.5211 8.0161 8.0161 8.7354 8.7354 k = 0.2344 0.1353 0.3827 ( 1564 PWs) bands (ev): -31.3638 -31.3638 -14.1365 -14.1365 -13.0201 -13.0201 -12.9485 -12.9485 3.5924 3.5924 6.0880 6.0880 6.5982 6.5982 8.0187 8.0187 8.6774 8.6774 k = 0.2277 0.1315 0.3718 ( 1564 PWs) bands (ev): -31.3642 -31.3642 -14.1342 -14.1342 -13.0170 -13.0170 -12.9461 -12.9461 3.4925 3.4925 6.1141 6.1141 6.6749 6.6749 8.0245 8.0245 8.6203 8.6203 k = 0.2210 0.1276 0.3609 ( 1568 PWs) bands (ev): -31.3647 -31.3647 -14.1318 -14.1318 -13.0137 -13.0137 -12.9437 -12.9437 3.3937 3.3937 6.1427 6.1427 6.7510 6.7510 8.0332 8.0332 8.5640 8.5640 k = 0.2143 0.1237 0.3499 ( 1564 PWs) bands (ev): -31.3652 -31.3652 -14.1293 -14.1293 -13.0102 -13.0102 -12.9413 -12.9413 3.2961 3.2961 6.1735 6.1735 6.8261 6.8261 8.0448 8.0448 8.5087 8.5087 k = 0.2076 0.1199 0.3390 ( 1564 PWs) bands (ev): -31.3657 -31.3657 -14.1267 -14.1267 -13.0065 -13.0065 -12.9389 -12.9389 3.1998 3.1998 6.2068 6.2068 6.9000 6.9000 8.0593 8.0593 8.4544 8.4544 k = 0.2009 0.1160 0.3281 ( 1558 PWs) bands (ev): -31.3662 -31.3662 -14.1241 -14.1241 -13.0027 -13.0027 -12.9366 -12.9366 3.1052 3.1052 6.2423 6.2423 6.9725 6.9725 8.0765 8.0765 8.4012 8.4012 k = 0.1942 0.1121 0.3171 ( 1562 PWs) bands (ev): -31.3667 -31.3667 -14.1214 -14.1214 -12.9987 -12.9987 -12.9343 -12.9343 3.0122 3.0122 6.2801 6.2801 7.0431 7.0431 8.0965 8.0965 8.3492 8.3492 k = 0.1875 0.1083 0.3062 ( 1562 PWs) bands (ev): -31.3672 -31.3672 -14.1186 -14.1186 -12.9945 -12.9945 -12.9320 -12.9320 2.9210 2.9210 6.3201 6.3201 7.1115 7.1115 8.1190 8.1190 8.2985 8.2985 k = 0.1808 0.1044 0.2953 ( 1562 PWs) bands (ev): -31.3677 -31.3677 -14.1158 -14.1158 -12.9903 -12.9903 -12.9299 -12.9299 2.8318 2.8318 6.3622 6.3622 7.1774 7.1774 8.1437 8.1437 8.2494 8.2494 k = 0.1741 0.1005 0.2843 ( 1562 PWs) bands (ev): -31.3682 -31.3682 -14.1130 -14.1130 -12.9859 -12.9859 -12.9277 -12.9277 2.7446 2.7446 6.4064 6.4064 7.2403 7.2403 8.1685 8.1685 8.2042 8.2042 k = 0.1674 0.0967 0.2734 ( 1558 PWs) bands (ev): -31.3688 -31.3688 -14.1102 -14.1102 -12.9814 -12.9814 -12.9257 -12.9257 2.6597 2.6597 6.4525 6.4525 7.2998 7.2998 8.1505 8.1505 8.2054 8.2054 k = 0.1607 0.0928 0.2624 ( 1566 PWs) bands (ev): -31.3693 -31.3693 -14.1074 -14.1074 -12.9768 -12.9768 -12.9237 -12.9237 2.5771 2.5771 6.5006 6.5006 7.3555 7.3555 8.1067 8.1067 8.2361 8.2361 k = 0.1540 0.0889 0.2515 ( 1566 PWs) bands (ev): -31.3698 -31.3698 -14.1046 -14.1046 -12.9722 -12.9722 -12.9218 -12.9218 2.4970 2.4970 6.5503 6.5503 7.4069 7.4069 8.0632 8.0632 8.2701 8.2701 k = 0.1473 0.0851 0.2406 ( 1566 PWs) bands (ev): -31.3703 -31.3703 -14.1017 -14.1017 -12.9676 -12.9676 -12.9199 -12.9199 2.4193 2.4193 6.6017 6.6017 7.4536 7.4536 8.0211 8.0211 8.3062 8.3062 k = 0.1406 0.0812 0.2296 ( 1560 PWs) bands (ev): -31.3709 -31.3709 -14.0990 -14.0990 -12.9629 -12.9629 -12.9182 -12.9182 2.3444 2.3444 6.6546 6.6546 7.4953 7.4953 7.9805 7.9805 8.3440 8.3440 k = 0.1339 0.0773 0.2187 ( 1560 PWs) bands (ev): -31.3714 -31.3714 -14.0962 -14.0962 -12.9582 -12.9582 -12.9165 -12.9165 2.2722 2.2722 6.7087 6.7087 7.5315 7.5315 7.9416 7.9416 8.3835 8.3835 k = 0.1272 0.0735 0.2078 ( 1560 PWs) bands (ev): -31.3719 -31.3719 -14.0935 -14.0935 -12.9536 -12.9536 -12.9149 -12.9149 2.2028 2.2028 6.7638 6.7638 7.5621 7.5621 7.9043 7.9043 8.4243 8.4243 k = 0.1205 0.0696 0.1968 ( 1552 PWs) bands (ev): -31.3724 -31.3724 -14.0909 -14.0909 -12.9490 -12.9490 -12.9133 -12.9133 2.1364 2.1364 6.8198 6.8198 7.5869 7.5869 7.8688 7.8688 8.4663 8.4663 k = 0.1138 0.0657 0.1859 ( 1556 PWs) bands (ev): -31.3728 -31.3728 -14.0883 -14.0883 -12.9444 -12.9444 -12.9118 -12.9118 2.0730 2.0730 6.8764 6.8764 7.6060 7.6060 7.8350 7.8350 8.5091 8.5091 k = 0.1071 0.0619 0.1750 ( 1556 PWs) bands (ev): -31.3733 -31.3733 -14.0859 -14.0859 -12.9400 -12.9400 -12.9105 -12.9105 2.0128 2.0128 6.9333 6.9333 7.6194 7.6194 7.8031 7.8031 8.5524 8.5524 k = 0.1004 0.0580 0.1640 ( 1554 PWs) bands (ev): -31.3737 -31.3737 -14.0835 -14.0835 -12.9357 -12.9357 -12.9092 -12.9092 1.9557 1.9557 6.9902 6.9902 7.6277 7.6277 7.7730 7.7730 8.5961 8.5961 k = 0.0938 0.0541 0.1531 ( 1558 PWs) bands (ev): -31.3742 -31.3742 -14.0812 -14.0812 -12.9316 -12.9316 -12.9079 -12.9079 1.9019 1.9019 7.0468 7.0468 7.6312 7.6312 7.7448 7.7448 8.6397 8.6397 k = 0.0871 0.0503 0.1422 ( 1554 PWs) bands (ev): -31.3746 -31.3746 -14.0790 -14.0790 -12.9276 -12.9276 -12.9068 -12.9068 1.8515 1.8515 7.1026 7.1026 7.6306 7.6306 7.7187 7.7187 8.6830 8.6830 k = 0.0804 0.0464 0.1312 ( 1554 PWs) bands (ev): -31.3749 -31.3749 -14.0770 -14.0770 -12.9237 -12.9237 -12.9058 -12.9058 1.8045 1.8045 7.1572 7.1572 7.6264 7.6264 7.6945 7.6945 8.7255 8.7255 k = 0.0737 0.0425 0.1203 ( 1552 PWs) bands (ev): -31.3753 -31.3753 -14.0751 -14.0751 -12.9202 -12.9202 -12.9048 -12.9048 1.7610 1.7610 7.2103 7.2103 7.6195 7.6195 7.6725 7.6725 8.7668 8.7668 k = 0.0670 0.0387 0.1094 ( 1552 PWs) bands (ev): -31.3756 -31.3756 -14.0733 -14.0733 -12.9168 -12.9168 -12.9039 -12.9039 1.7211 1.7211 7.2612 7.2612 7.6106 7.6106 7.6526 7.6526 8.8066 8.8066 k = 0.0603 0.0348 0.0984 ( 1552 PWs) bands (ev): -31.3759 -31.3759 -14.0717 -14.0717 -12.9137 -12.9137 -12.9031 -12.9031 1.6847 1.6847 7.3096 7.3096 7.6002 7.6002 7.6348 7.6348 8.8444 8.8444 k = 0.0536 0.0309 0.0875 ( 1552 PWs) bands (ev): -31.3762 -31.3762 -14.0702 -14.0702 -12.9109 -12.9109 -12.9024 -12.9024 1.6521 1.6521 7.3548 7.3548 7.5891 7.5891 7.6191 7.6191 8.8798 8.8798 k = 0.0469 0.0271 0.0765 ( 1553 PWs) bands (ev): -31.3765 -31.3765 -14.0689 -14.0689 -12.9083 -12.9083 -12.9018 -12.9018 1.6232 1.6232 7.3963 7.3963 7.5780 7.5780 7.6055 7.6055 8.9123 8.9123 k = 0.0402 0.0232 0.0656 ( 1553 PWs) bands (ev): -31.3767 -31.3767 -14.0678 -14.0678 -12.9061 -12.9061 -12.9012 -12.9012 1.5980 1.5980 7.4335 7.4335 7.5676 7.5676 7.5937 7.5937 8.9416 8.9416 k = 0.0335 0.0193 0.0547 ( 1545 PWs) bands (ev): -31.3769 -31.3769 -14.0668 -14.0668 -12.9042 -12.9042 -12.9008 -12.9008 1.5767 1.5767 7.4658 7.4658 7.5582 7.5582 7.5840 7.5840 8.9671 8.9671 k = 0.0268 0.0155 0.0437 ( 1543 PWs) bands (ev): -31.3770 -31.3770 -14.0660 -14.0660 -12.9026 -12.9026 -12.9004 -12.9004 1.5592 1.5592 7.4925 7.4925 7.5502 7.5502 7.5763 7.5763 8.9886 8.9886 k = 0.0201 0.0116 0.0328 ( 1539 PWs) bands (ev): -31.3771 -31.3771 -14.0654 -14.0654 -12.9013 -12.9013 -12.9001 -12.9001 1.5455 1.5455 7.5129 7.5129 7.5438 7.5438 7.5711 7.5711 9.0057 9.0058 k = 0.0134 0.0077 0.0219 ( 1541 PWs) bands (ev): -31.3772 -31.3772 -14.0649 -14.0649 -12.9004 -12.9004 -12.8999 -12.8999 1.5358 1.5358 7.5265 7.5265 7.5391 7.5391 7.5687 7.5687 9.0182 9.0182 k = 0.0067 0.0039 0.0109 ( 1549 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8999 -12.8999 -12.8997 -12.8997 1.5299 1.5299 7.5334 7.5334 7.5363 7.5363 7.5685 7.5685 9.0257 9.0257 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8997 -12.8997 -12.8997 -12.8997 1.5279 1.5279 7.5353 7.5353 7.5353 7.5353 7.5688 7.5688 9.0282 9.0282 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8997 -12.8997 -12.8997 -12.8997 1.5279 1.5279 7.5353 7.5353 7.5353 7.5353 7.5688 7.5688 9.0282 9.0282 k = 0.0109 0.0063 0.0044 ( 1546 PWs) bands (ev): -31.3773 -31.3773 -14.0646 -14.0646 -12.8999 -12.8999 -12.8997 -12.8997 1.5299 1.5299 7.5334 7.5334 7.5363 7.5363 7.5685 7.5685 9.0268 9.0268 k = 0.0217 0.0126 0.0089 ( 1540 PWs) bands (ev): -31.3772 -31.3772 -14.0649 -14.0649 -12.9004 -12.9004 -12.8998 -12.8998 1.5357 1.5357 7.5265 7.5265 7.5391 7.5391 7.5687 7.5687 9.0224 9.0224 k = 0.0326 0.0188 0.0133 ( 1549 PWs) bands (ev): -31.3771 -31.3771 -14.0654 -14.0654 -12.9014 -12.9014 -12.9000 -12.9000 1.5453 1.5453 7.5130 7.5130 7.5438 7.5438 7.5711 7.5711 9.0154 9.0154 k = 0.0435 0.0251 0.0177 ( 1549 PWs) bands (ev): -31.3770 -31.3770 -14.0660 -14.0660 -12.9026 -12.9026 -12.9003 -12.9003 1.5588 1.5588 7.4925 7.4925 7.5502 7.5502 7.5763 7.5763 9.0057 9.0057 k = 0.0543 0.0314 0.0222 ( 1546 PWs) bands (ev): -31.3769 -31.3769 -14.0668 -14.0668 -12.9043 -12.9043 -12.9006 -12.9006 1.5761 1.5761 7.4657 7.4657 7.5583 7.5583 7.5840 7.5840 8.9937 8.9937 k = 0.0652 0.0377 0.0266 ( 1546 PWs) bands (ev): -31.3767 -31.3767 -14.0677 -14.0677 -12.9063 -12.9063 -12.9009 -12.9009 1.5972 1.5972 7.4331 7.4331 7.5679 7.5679 7.5936 7.5936 8.9797 8.9797 k = 0.0761 0.0439 0.0311 ( 1546 PWs) bands (ev): -31.3765 -31.3765 -14.0689 -14.0689 -12.9086 -12.9086 -12.9014 -12.9014 1.6220 1.6220 7.3954 7.3954 7.5789 7.5789 7.6049 7.6049 8.9641 8.9641 k = 0.0870 0.0502 0.0355 ( 1546 PWs) bands (ev): -31.3762 -31.3762 -14.0702 -14.0702 -12.9112 -12.9112 -12.9019 -12.9019 1.6506 1.6506 7.3531 7.3531 7.5911 7.5911 7.6176 7.6176 8.9473 8.9473 k = 0.0978 0.0565 0.0399 ( 1543 PWs) bands (ev): -31.3760 -31.3760 -14.0716 -14.0716 -12.9141 -12.9141 -12.9024 -12.9024 1.6828 1.6828 7.3067 7.3067 7.6042 7.6042 7.6315 7.6315 8.9297 8.9297 k = 0.1087 0.0628 0.0444 ( 1543 PWs) bands (ev): -31.3757 -31.3757 -14.0732 -14.0732 -12.9174 -12.9174 -12.9030 -12.9030 1.7186 1.7186 7.2568 7.2568 7.6178 7.6178 7.6461 7.6461 8.9120 8.9120 k = 0.1196 0.0690 0.0488 ( 1543 PWs) bands (ev): -31.3753 -31.3753 -14.0750 -14.0750 -12.9209 -12.9209 -12.9037 -12.9037 1.7580 1.7580 7.2037 7.2037 7.6318 7.6318 7.6611 7.6611 8.8948 8.8948 k = 0.1304 0.0753 0.0532 ( 1546 PWs) bands (ev): -31.3750 -31.3750 -14.0768 -14.0768 -12.9246 -12.9246 -12.9044 -12.9044 1.8008 1.8008 7.1479 7.1479 7.6456 7.6456 7.6762 7.6762 8.8787 8.8787 k = 0.1413 0.0816 0.0577 ( 1546 PWs) bands (ev): -31.3746 -31.3746 -14.0789 -14.0789 -12.9286 -12.9286 -12.9052 -12.9052 1.8471 1.8471 7.0899 7.0899 7.6589 7.6589 7.6909 7.6909 8.8644 8.8644 k = 0.1522 0.0879 0.0621 ( 1546 PWs) bands (ev): -31.3742 -31.3742 -14.0810 -14.0810 -12.9328 -12.9328 -12.9060 -12.9060 1.8967 1.8967 7.0300 7.0300 7.6712 7.6712 7.7046 7.7046 8.8525 8.8525 k = 0.1630 0.0941 0.0666 ( 1552 PWs) bands (ev): -31.3738 -31.3738 -14.0832 -14.0832 -12.9372 -12.9372 -12.9068 -12.9068 1.9496 1.9496 6.9685 6.9685 7.6820 7.6820 7.7169 7.7169 8.8439 8.8439 k = 0.1739 0.1004 0.0710 ( 1552 PWs) bands (ev): -31.3734 -31.3734 -14.0856 -14.0856 -12.9418 -12.9418 -12.9077 -12.9077 2.0055 2.0055 6.9059 6.9059 7.6909 7.6909 7.7273 7.7273 8.8393 8.8393 k = 0.1848 0.1067 0.0754 ( 1552 PWs) bands (ev): -31.3729 -31.3729 -14.0880 -14.0880 -12.9465 -12.9465 -12.9086 -12.9086 2.0646 2.0646 6.8423 6.8423 7.6974 7.6974 7.7353 7.7353 8.8393 8.8393 k = 0.1957 0.1130 0.0799 ( 1552 PWs) bands (ev): -31.3725 -31.3725 -14.0905 -14.0905 -12.9513 -12.9513 -12.9095 -12.9095 2.1265 2.1265 6.7779 6.7779 7.7013 7.7013 7.7404 7.7404 8.8444 8.8444 k = 0.2065 0.1192 0.0843 ( 1552 PWs) bands (ev): -31.3720 -31.3720 -14.0931 -14.0931 -12.9562 -12.9562 -12.9105 -12.9105 2.1913 2.1913 6.7131 6.7131 7.7022 7.7022 7.7424 7.7424 8.8551 8.8551 k = 0.2174 0.1255 0.0887 ( 1555 PWs) bands (ev): -31.3715 -31.3715 -14.0958 -14.0958 -12.9612 -12.9612 -12.9115 -12.9115 2.2588 2.2588 6.6480 6.6480 7.7001 7.7001 7.7412 7.7412 8.8717 8.8717 k = 0.2283 0.1318 0.0932 ( 1555 PWs) bands (ev): -31.3710 -31.3710 -14.0985 -14.0985 -12.9662 -12.9662 -12.9125 -12.9125 2.3288 2.3288 6.5827 6.5827 7.6949 7.6949 7.7366 7.7366 8.8942 8.8942 k = 0.2391 0.1381 0.0976 ( 1558 PWs) bands (ev): -31.3705 -31.3705 -14.1012 -14.1012 -12.9713 -12.9713 -12.9135 -12.9135 2.4012 2.4012 6.5175 6.5175 7.6868 7.6868 7.7290 7.7290 8.9226 8.9226 k = 0.2500 0.1443 0.1021 ( 1558 PWs) bands (ev): -31.3700 -31.3700 -14.1040 -14.1040 -12.9764 -12.9764 -12.9145 -12.9145 2.4758 2.4758 6.4523 6.4523 7.6761 7.6761 7.7184 7.7184 8.9567 8.9567 k = 0.2609 0.1506 0.1065 ( 1564 PWs) bands (ev): -31.3695 -31.3695 -14.1067 -14.1067 -12.9814 -12.9814 -12.9155 -12.9155 2.5525 2.5525 6.3873 6.3873 7.6630 7.6630 7.7053 7.7053 8.9960 8.9960 k = 0.2717 0.1569 0.1109 ( 1564 PWs) bands (ev): -31.3690 -31.3690 -14.1095 -14.1095 -12.9864 -12.9864 -12.9165 -12.9165 2.6311 2.6311 6.3225 6.3225 7.6479 7.6479 7.6900 7.6900 9.0403 9.0403 k = 0.2826 0.1632 0.1154 ( 1573 PWs) bands (ev): -31.3686 -31.3686 -14.1122 -14.1122 -12.9913 -12.9913 -12.9175 -12.9175 2.7114 2.7114 6.2581 6.2581 7.6312 7.6312 7.6730 7.6730 9.0889 9.0889 k = 0.2935 0.1694 0.1198 ( 1573 PWs) bands (ev): -31.3681 -31.3681 -14.1150 -14.1150 -12.9961 -12.9961 -12.9184 -12.9184 2.7932 2.7932 6.1940 6.1940 7.6132 7.6132 7.6547 7.6547 9.1415 9.1415 k = 0.3043 0.1757 0.1242 ( 1570 PWs) bands (ev): -31.3676 -31.3676 -14.1176 -14.1176 -13.0009 -13.0009 -12.9194 -12.9194 2.8762 2.8762 6.1304 6.1304 7.5944 7.5944 7.6355 7.6355 9.1974 9.1974 k = 0.3152 0.1820 0.1287 ( 1576 PWs) bands (ev): -31.3671 -31.3671 -14.1202 -14.1202 -13.0054 -13.0054 -12.9203 -12.9203 2.9602 2.9602 6.0671 6.0671 7.5751 7.5751 7.6158 7.6158 9.2561 9.2561 k = 0.3261 0.1883 0.1331 ( 1582 PWs) bands (ev): -31.3667 -31.3667 -14.1228 -14.1228 -13.0099 -13.0099 -12.9212 -12.9212 3.0449 3.0449 6.0043 6.0043 7.5556 7.5556 7.5958 7.5958 9.3172 9.3172 k = 0.3370 0.1945 0.1376 ( 1585 PWs) bands (ev): -31.3663 -31.3663 -14.1253 -14.1253 -13.0141 -13.0141 -12.9221 -12.9221 3.1301 3.1301 5.9419 5.9419 7.5362 7.5362 7.5759 7.5759 9.3799 9.3799 k = 0.3478 0.2008 0.1420 ( 1585 PWs) bands (ev): -31.3658 -31.3658 -14.1276 -14.1276 -13.0182 -13.0182 -12.9229 -12.9229 3.2154 3.2154 5.8801 5.8801 7.5171 7.5171 7.5564 7.5564 9.4439 9.4439 k = 0.3587 0.2071 0.1464 ( 1579 PWs) bands (ev): -31.3654 -31.3654 -14.1299 -14.1299 -13.0220 -13.0220 -12.9237 -12.9237 3.3004 3.3004 5.8189 5.8189 7.4985 7.4985 7.5374 7.5374 9.5084 9.5084 k = 0.3696 0.2134 0.1509 ( 1579 PWs) bands (ev): -31.3651 -31.3651 -14.1320 -14.1320 -13.0257 -13.0257 -12.9245 -12.9245 3.3847 3.3847 5.7584 5.7584 7.4807 7.4807 7.5192 7.5192 9.5728 9.5728 k = 0.3804 0.2196 0.1553 ( 1585 PWs) bands (ev): -31.3647 -31.3647 -14.1341 -14.1341 -13.0291 -13.0291 -12.9252 -12.9252 3.4679 3.4679 5.6987 5.6987 7.4637 7.4637 7.5019 7.5019 9.6366 9.6366 k = 0.3913 0.2259 0.1597 ( 1586 PWs) bands (ev): -31.3644 -31.3644 -14.1359 -14.1359 -13.0322 -13.0322 -12.9258 -12.9258 3.5495 3.5495 5.6400 5.6400 7.4479 7.4479 7.4856 7.4856 9.6988 9.6988 k = 0.4022 0.2322 0.1642 ( 1586 PWs) bands (ev): -31.3641 -31.3641 -14.1377 -14.1377 -13.0351 -13.0351 -12.9264 -12.9264 3.6287 3.6287 5.5827 5.5827 7.4332 7.4332 7.4706 7.4706 9.7590 9.7590 k = 0.4130 0.2385 0.1686 ( 1580 PWs) bands (ev): -31.3638 -31.3638 -14.1393 -14.1393 -13.0377 -13.0377 -12.9270 -12.9270 3.7049 3.7049 5.5271 5.5271 7.4197 7.4197 7.4569 7.4569 9.8161 9.8161 k = 0.4239 0.2447 0.1731 ( 1574 PWs) bands (ev): -31.3636 -31.3636 -14.1407 -14.1407 -13.0400 -13.0400 -12.9275 -12.9275 3.7772 3.7772 5.4739 5.4739 7.4077 7.4077 7.4447 7.4447 9.8694 9.8694 k = 0.4348 0.2510 0.1775 ( 1574 PWs) bands (ev): -31.3634 -31.3634 -14.1419 -14.1419 -13.0421 -13.0421 -12.9279 -12.9279 3.8446 3.8446 5.4237 5.4237 7.3971 7.3971 7.4339 7.4339 9.9179 9.9179 k = 0.4457 0.2573 0.1819 ( 1568 PWs) bands (ev): -31.3632 -31.3632 -14.1430 -14.1430 -13.0438 -13.0438 -12.9283 -12.9283 3.9058 3.9058 5.3775 5.3775 7.3881 7.3881 7.4246 7.4246 9.9610 9.9610 k = 0.4565 0.2636 0.1864 ( 1562 PWs) bands (ev): -31.3630 -31.3630 -14.1438 -14.1438 -13.0452 -13.0452 -12.9286 -12.9286 3.9593 3.9593 5.3367 5.3367 7.3806 7.3806 7.4170 7.4170 9.9975 9.9975 k = 0.4674 0.2698 0.1908 ( 1562 PWs) bands (ev): -31.3629 -31.3629 -14.1445 -14.1445 -13.0463 -13.0463 -12.9288 -12.9288 4.0036 4.0036 5.3025 5.3025 7.3747 7.3747 7.4111 7.4111 10.0269 10.0269 k = 0.4783 0.2761 0.1952 ( 1562 PWs) bands (ev): -31.3628 -31.3628 -14.1450 -14.1450 -13.0471 -13.0471 -12.9290 -12.9290 4.0368 4.0368 5.2765 5.2765 7.3705 7.3705 7.4068 7.4068 10.0484 10.0484 k = 0.4891 0.2824 0.1997 ( 1568 PWs) bands (ev): -31.3628 -31.3628 -14.1453 -14.1453 -13.0476 -13.0476 -12.9291 -12.9291 4.0575 4.0575 5.2603 5.2603 7.3680 7.3680 7.4042 7.4042 10.0615 10.0616 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9291 -12.9291 4.0646 4.0646 5.2547 5.2547 7.3671 7.3671 7.4033 7.4033 10.0660 10.0660 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9291 -12.9291 4.0646 4.0646 5.2547 5.2547 7.3671 7.3671 7.4033 7.4033 10.0660 10.0660 k = 0.5039 0.2774 0.2105 ( 1565 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9292 -12.9292 4.0667 4.0667 5.2545 5.2545 7.3659 7.3659 7.4025 7.4025 10.0658 10.0658 k = 0.5078 0.2661 0.2169 ( 1557 PWs) bands (ev): -31.3627 -31.3627 -14.1455 -14.1455 -13.0477 -13.0477 -12.9296 -12.9296 4.0731 4.0731 5.2537 5.2537 7.3599 7.3599 7.4022 7.4022 10.0651 10.0651 k = 0.5117 0.2548 0.2233 ( 1557 PWs) bands (ev): -31.3627 -31.3627 -14.1457 -14.1457 -13.0477 -13.0477 -12.9303 -12.9303 4.0838 4.0838 5.2525 5.2525 7.3456 7.3456 7.4063 7.4063 10.0632 10.0632 k = 0.5156 0.2436 0.2296 ( 1558 PWs) bands (ev): -31.3626 -31.3626 -14.1459 -14.1459 -13.0477 -13.0477 -12.9312 -12.9312 4.0986 4.0986 5.2508 5.2508 7.3224 7.3224 7.4157 7.4157 10.0594 10.0594 k = 0.5195 0.2323 0.2360 ( 1564 PWs) bands (ev): -31.3625 -31.3625 -14.1462 -14.1462 -13.0476 -13.0476 -12.9323 -12.9323 4.1177 4.1177 5.2486 5.2486 7.2916 7.2916 7.4295 7.4295 10.0534 10.0534 k = 0.5234 0.2210 0.2424 ( 1564 PWs) bands (ev): -31.3625 -31.3625 -14.1465 -14.1465 -13.0475 -13.0475 -12.9337 -12.9337 4.1409 4.1409 5.2461 5.2461 7.2543 7.2543 7.4470 7.4470 10.0453 10.0453 k = 0.5273 0.2097 0.2488 ( 1558 PWs) bands (ev): -31.3623 -31.3623 -14.1469 -14.1469 -13.0474 -13.0474 -12.9353 -12.9353 4.1681 4.1681 5.2432 5.2432 7.2113 7.2113 7.4681 7.4681 10.0353 10.0353 k = 0.5312 0.1985 0.2552 ( 1558 PWs) bands (ev): -31.3622 -31.3622 -14.1473 -14.1473 -13.0473 -13.0473 -12.9370 -12.9370 4.1993 4.1993 5.2400 5.2400 7.1635 7.1635 7.4926 7.4926 10.0237 10.0237 k = 0.5352 0.1872 0.2615 ( 1563 PWs) bands (ev): -31.3621 -31.3621 -14.1478 -14.1478 -13.0472 -13.0472 -12.9390 -12.9390 4.2344 4.2344 5.2366 5.2366 7.1115 7.1115 7.5202 7.5202 10.0107 10.0107 k = 0.5391 0.1759 0.2679 ( 1567 PWs) bands (ev): -31.3619 -31.3619 -14.1484 -14.1484 -13.0471 -13.0471 -12.9412 -12.9412 4.2732 4.2732 5.2329 5.2329 7.0560 7.0560 7.5509 7.5509 9.9964 9.9964 k = 0.5430 0.1646 0.2743 ( 1571 PWs) bands (ev): -31.3618 -31.3618 -14.1489 -14.1489 -13.0469 -13.0469 -12.9435 -12.9435 4.3157 4.3157 5.2292 5.2292 6.9975 6.9975 7.5847 7.5847 9.9812 9.9812 k = 0.5469 0.1534 0.2807 ( 1571 PWs) bands (ev): -31.3616 -31.3616 -14.1496 -14.1496 -13.0468 -13.0468 -12.9460 -12.9460 4.3616 4.3616 5.2253 5.2253 6.9368 6.9368 7.6214 7.6214 9.9649 9.9649 k = 0.5508 0.1421 0.2870 ( 1569 PWs) bands (ev): -31.3614 -31.3614 -14.1502 -14.1502 -13.0467 -13.0467 -12.9486 -12.9486 4.4108 4.4108 5.2215 5.2215 6.8744 6.8744 7.6608 7.6608 9.9473 9.9473 k = 0.5547 0.1308 0.2934 ( 1569 PWs) bands (ev): -31.3613 -31.3613 -14.1509 -14.1509 -13.0465 -13.0465 -12.9513 -12.9513 4.4632 4.4632 5.2177 5.2177 6.8107 6.8107 7.7030 7.7030 9.9261 9.9261 k = 0.5586 0.1195 0.2998 ( 1567 PWs) bands (ev): -31.3611 -31.3611 -14.1517 -14.1517 -13.0463 -13.0463 -12.9540 -12.9540 4.5184 4.5184 5.2139 5.2139 6.7464 6.7464 7.7477 7.7477 9.8884 9.8884 k = 0.5625 0.1083 0.3062 ( 1565 PWs) bands (ev): -31.3609 -31.3609 -14.1524 -14.1524 -13.0462 -13.0462 -12.9568 -12.9568 4.5761 4.5761 5.2104 5.2104 6.6818 6.6818 7.7948 7.7948 9.8320 9.8320 k = 0.5664 0.0970 0.3126 ( 1565 PWs) bands (ev): -31.3607 -31.3607 -14.1532 -14.1532 -13.0460 -13.0460 -12.9596 -12.9596 4.6362 4.6362 5.2069 5.2069 6.6174 6.6174 7.8441 7.8441 9.7688 9.7688 k = 0.5703 0.0857 0.3189 ( 1569 PWs) bands (ev): -31.3605 -31.3605 -14.1540 -14.1540 -13.0459 -13.0459 -12.9624 -12.9624 4.6982 4.6982 5.2037 5.2037 6.5536 6.5536 7.8954 7.8954 9.7025 9.7025 k = 0.5742 0.0744 0.3253 ( 1570 PWs) bands (ev): -31.3603 -31.3603 -14.1548 -14.1548 -13.0458 -13.0458 -12.9652 -12.9652 4.7617 4.7617 5.2007 5.2007 6.4909 6.4909 7.9485 7.9485 9.6347 9.6347 k = 0.5781 0.0631 0.3317 ( 1570 PWs) bands (ev): -31.3601 -31.3601 -14.1556 -14.1556 -13.0457 -13.0457 -12.9679 -12.9679 4.8262 4.8262 5.1978 5.1978 6.4296 6.4296 8.0031 8.0031 9.5667 9.5667 k = 0.5820 0.0519 0.3381 ( 1570 PWs) bands (ev): -31.3599 -31.3599 -14.1564 -14.1564 -13.0457 -13.0457 -12.9705 -12.9705 4.8912 4.8912 5.1952 5.1952 6.3702 6.3702 8.0590 8.0590 9.4997 9.4997 k = 0.5859 0.0406 0.3445 ( 1566 PWs) bands (ev): -31.3597 -31.3597 -14.1572 -14.1572 -13.0457 -13.0457 -12.9730 -12.9730 4.9560 4.9560 5.1926 5.1926 6.3131 6.3131 8.1157 8.1157 9.4346 9.4346 k = 0.5898 0.0293 0.3508 ( 1569 PWs) bands (ev): -31.3595 -31.3595 -14.1580 -14.1580 -13.0457 -13.0457 -12.9753 -12.9753 5.0199 5.0199 5.1900 5.1900 6.2591 6.2591 8.1729 8.1729 9.3724 9.3724 k = 0.5938 0.0180 0.3572 ( 1567 PWs) bands (ev): -31.3593 -31.3593 -14.1588 -14.1588 -13.0458 -13.0458 -12.9775 -12.9775 5.0815 5.0815 5.1877 5.1877 6.2086 6.2086 8.2301 8.2301 9.3139 9.3139 k = 0.5977 0.0068 0.3636 ( 1567 PWs) bands (ev): -31.3592 -31.3592 -14.1595 -14.1595 -13.0459 -13.0459 -12.9794 -12.9794 5.1378 5.1378 5.1874 5.1874 6.1625 6.1625 8.2869 8.2869 9.2601 9.2601 k = 0.6016-0.0045 0.3700 ( 1567 PWs) bands (ev): -31.3590 -31.3590 -14.1602 -14.1602 -13.0461 -13.0461 -12.9812 -12.9812 5.1678 5.1678 5.2088 5.2088 6.1217 6.1217 8.3427 8.3427 9.2119 9.2119 k = 0.6055-0.0158 0.3764 ( 1573 PWs) bands (ev): -31.3589 -31.3589 -14.1608 -14.1608 -13.0464 -13.0464 -12.9827 -12.9827 5.1663 5.1663 5.2554 5.2554 6.0871 6.0871 8.3970 8.3970 9.1701 9.1701 k = 0.6094-0.0271 0.3827 ( 1575 PWs) bands (ev): -31.3587 -31.3587 -14.1614 -14.1614 -13.0467 -13.0467 -12.9839 -12.9839 5.1587 5.1587 5.3001 5.3001 6.0598 6.0598 8.4492 8.4492 9.1357 9.1357 k = 0.6133-0.0383 0.3891 ( 1573 PWs) bands (ev): -31.3586 -31.3586 -14.1619 -14.1619 -13.0470 -13.0470 -12.9849 -12.9849 5.1475 5.1475 5.3391 5.3391 6.0407 6.0407 8.4987 8.4987 9.1094 9.1094 k = 0.6172-0.0496 0.3955 ( 1571 PWs) bands (ev): -31.3585 -31.3585 -14.1624 -14.1624 -13.0474 -13.0474 -12.9857 -12.9857 5.1322 5.1322 5.3715 5.3715 6.0301 6.0301 8.5448 8.5448 9.0920 9.0920 k = 0.6211-0.0609 0.4019 ( 1571 PWs) bands (ev): -31.3584 -31.3584 -14.1628 -14.1628 -13.0478 -13.0478 -12.9862 -12.9862 5.1122 5.1122 5.3978 5.3978 6.0278 6.0278 8.5872 8.5872 9.0840 9.0840 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.6184-0.0684 0.4190 ( 1573 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0481 -13.0481 -12.9865 -12.9865 5.0878 5.0878 5.4207 5.4207 6.0320 6.0320 8.6036 8.6036 9.1082 9.1082 k = 0.6118-0.0646 0.4297 ( 1573 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0480 -13.0480 -12.9867 -12.9867 5.0904 5.0904 5.4258 5.4258 6.0295 6.0295 8.5480 8.5480 9.1656 9.1656 k = 0.6053-0.0608 0.4405 ( 1571 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0478 -13.0478 -12.9871 -12.9871 5.0947 5.0947 5.4343 5.4343 6.0254 6.0254 8.4737 8.4737 9.2428 9.2428 k = 0.5987-0.0570 0.4512 ( 1575 PWs) bands (ev): -31.3583 -31.3583 -14.1632 -14.1632 -13.0475 -13.0475 -12.9876 -12.9876 5.1005 5.1005 5.4461 5.4461 6.0198 6.0198 8.3905 8.3905 9.3301 9.3301 k = 0.5921-0.0532 0.4620 ( 1574 PWs) bands (ev): -31.3583 -31.3583 -14.1633 -14.1633 -13.0472 -13.0472 -12.9883 -12.9883 5.1078 5.1078 5.4612 5.4612 6.0127 6.0127 8.3033 8.3033 9.4226 9.4226 k = 0.5855-0.0494 0.4727 ( 1574 PWs) bands (ev): -31.3583 -31.3583 -14.1633 -14.1633 -13.0468 -13.0468 -12.9891 -12.9891 5.1164 5.1164 5.4795 5.4795 6.0041 6.0041 8.2150 8.2150 9.5178 9.5178 k = 0.5789-0.0456 0.4835 ( 1580 PWs) bands (ev): -31.3583 -31.3583 -14.1634 -14.1634 -13.0463 -13.0463 -12.9900 -12.9900 5.1261 5.1261 5.5008 5.5008 5.9943 5.9943 8.1269 8.1269 9.6142 9.6142 k = 0.5724-0.0418 0.4942 ( 1580 PWs) bands (ev): -31.3582 -31.3582 -14.1635 -14.1635 -13.0457 -13.0457 -12.9909 -12.9909 5.1367 5.1367 5.5249 5.5249 5.9834 5.9834 8.0403 8.0403 9.7109 9.7109 k = 0.5658-0.0380 0.5049 ( 1581 PWs) bands (ev): -31.3582 -31.3582 -14.1636 -14.1636 -13.0452 -13.0452 -12.9920 -12.9920 5.1482 5.1482 5.5514 5.5514 5.9714 5.9714 7.9560 7.9560 9.8071 9.8071 k = 0.5592-0.0342 0.5157 ( 1587 PWs) bands (ev): -31.3582 -31.3582 -14.1637 -14.1637 -13.0446 -13.0446 -12.9931 -12.9931 5.1602 5.1602 5.5801 5.5801 5.9585 5.9585 7.8749 7.8749 9.9022 9.9022 k = 0.5526-0.0304 0.5264 ( 1587 PWs) bands (ev): -31.3581 -31.3581 -14.1639 -14.1639 -13.0440 -13.0440 -12.9942 -12.9942 5.1727 5.1727 5.6102 5.6102 5.9450 5.9450 7.7979 7.7979 9.9957 9.9957 k = 0.5461-0.0266 0.5372 ( 1588 PWs) bands (ev): -31.3581 -31.3581 -14.1640 -14.1640 -13.0434 -13.0434 -12.9953 -12.9953 5.1852 5.1852 5.6413 5.6413 5.9308 5.9308 7.7258 7.7258 10.0862 10.0862 k = 0.5395-0.0228 0.5479 ( 1585 PWs) bands (ev): -31.3581 -31.3581 -14.1641 -14.1641 -13.0428 -13.0428 -12.9963 -12.9963 5.1977 5.1977 5.6724 5.6724 5.9164 5.9164 7.6596 7.6596 10.1687 10.1687 k = 0.5329-0.0190 0.5587 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1642 -14.1642 -13.0422 -13.0422 -12.9973 -12.9973 5.2097 5.2097 5.7027 5.7027 5.9019 5.9019 7.6005 7.6005 10.2277 10.2277 k = 0.5263-0.0152 0.5694 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1643 -14.1643 -13.0417 -13.0417 -12.9982 -12.9982 5.2210 5.2210 5.7311 5.7311 5.8876 5.8876 7.5496 7.5496 10.2738 10.2738 k = 0.5197-0.0114 0.5801 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1644 -14.1644 -13.0413 -13.0413 -12.9989 -12.9989 5.2309 5.2309 5.7564 5.7564 5.8739 5.8739 7.5082 7.5082 10.3163 10.3163 k = 0.5132-0.0076 0.5909 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0410 -13.0410 -12.9995 -12.9995 5.2390 5.2390 5.7771 5.7771 5.8618 5.8618 7.4775 7.4775 10.3540 10.3540 k = 0.5066-0.0038 0.6016 ( 1574 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0409 -13.0409 -12.9998 -12.9998 5.2444 5.2444 5.7910 5.7910 5.8529 5.8529 7.4585 7.4585 10.3818 10.3818 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0408 -13.0408 -12.9999 -12.9999 5.2465 5.2465 5.7959 5.7959 5.8497 5.8497 7.4521 7.4521 10.3926 10.3926 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0408 -13.0408 -12.9999 -12.9999 5.2465 5.2465 5.7959 5.7959 5.8497 5.8497 7.4521 7.4521 10.3926 10.3926 k = 0.5000 0.0078 0.6013 ( 1578 PWs) bands (ev): -31.3580 -31.3580 -14.1645 -14.1645 -13.0408 -13.0408 -12.9998 -12.9998 5.2458 5.2458 5.7938 5.7938 5.8481 5.8481 7.4580 7.4580 10.3676 10.3676 k = 0.5000 0.0156 0.5903 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1644 -14.1644 -13.0409 -13.0409 -12.9994 -12.9994 5.2440 5.2440 5.7837 5.7837 5.8477 5.8477 7.4755 7.4755 10.2937 10.2937 k = 0.5000 0.0234 0.5793 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1642 -14.1642 -13.0411 -13.0411 -12.9987 -12.9987 5.2411 5.2411 5.7596 5.7596 5.8549 5.8549 7.5033 7.5033 10.1930 10.1930 k = 0.5000 0.0312 0.5682 ( 1582 PWs) bands (ev): -31.3581 -31.3581 -14.1639 -14.1639 -13.0412 -13.0412 -12.9978 -12.9978 5.2374 5.2374 5.7222 5.7222 5.8704 5.8704 7.5399 7.5399 10.0856 10.0856 k = 0.5000 0.0390 0.5572 ( 1580 PWs) bands (ev): -31.3582 -31.3582 -14.1636 -14.1636 -13.0415 -13.0415 -12.9966 -12.9966 5.2330 5.2330 5.6746 5.6746 5.8922 5.8922 7.5833 7.5833 9.9794 9.9794 k = 0.5000 0.0468 0.5462 ( 1582 PWs) bands (ev): -31.3583 -31.3583 -14.1632 -14.1632 -13.0417 -13.0417 -12.9952 -12.9952 5.2282 5.2282 5.6192 5.6192 5.9193 5.9193 7.6313 7.6313 9.8778 9.8778 k = 0.5000 0.0546 0.5351 ( 1580 PWs) bands (ev): -31.3584 -31.3584 -14.1627 -14.1627 -13.0420 -13.0420 -12.9936 -12.9936 5.2233 5.2233 5.5579 5.5579 5.9509 5.9509 7.6819 7.6819 9.7827 9.7827 k = 0.5000 0.0624 0.5241 ( 1584 PWs) bands (ev): -31.3585 -31.3585 -14.1622 -14.1622 -13.0423 -13.0423 -12.9917 -12.9917 5.2185 5.2185 5.4921 5.4921 5.9865 5.9865 7.7326 7.7326 9.6959 9.6959 k = 0.5000 0.0702 0.5131 ( 1584 PWs) bands (ev): -31.3586 -31.3586 -14.1616 -14.1616 -13.0426 -13.0426 -12.9897 -12.9897 5.2137 5.2137 5.4233 5.4233 6.0258 6.0258 7.7815 7.7815 9.6187 9.6187 k = 0.5000 0.0780 0.5020 ( 1580 PWs) bands (ev): -31.3588 -31.3588 -14.1610 -14.1610 -13.0429 -13.0429 -12.9875 -12.9875 5.2088 5.2088 5.3527 5.3527 6.0685 6.0685 7.8261 7.8261 9.5528 9.5528 k = 0.5000 0.0858 0.4910 ( 1574 PWs) bands (ev): -31.3589 -31.3589 -14.1603 -14.1603 -13.0432 -13.0432 -12.9852 -12.9852 5.2028 5.2028 5.2824 5.2824 6.1143 6.1143 7.8644 7.8644 9.4996 9.4996 k = 0.5000 0.0936 0.4800 ( 1574 PWs) bands (ev): -31.3591 -31.3591 -14.1596 -14.1596 -13.0435 -13.0435 -12.9827 -12.9827 5.1834 5.1834 5.2253 5.2253 6.1629 6.1629 7.8945 7.8945 9.4604 9.4604 k = 0.5000 0.1014 0.4689 ( 1570 PWs) bands (ev): -31.3593 -31.3593 -14.1588 -14.1588 -13.0439 -13.0439 -12.9801 -12.9801 5.1232 5.1232 5.2094 5.2094 6.2141 6.2141 7.9148 7.9148 9.4362 9.4362 k = 0.5000 0.1092 0.4579 ( 1568 PWs) bands (ev): -31.3595 -31.3595 -14.1580 -14.1580 -13.0442 -13.0442 -12.9774 -12.9774 5.0520 5.0520 5.2057 5.2057 6.2677 6.2677 7.9245 7.9245 9.4272 9.4272 k = 0.5000 0.1170 0.4469 ( 1564 PWs) bands (ev): -31.3597 -31.3597 -14.1572 -14.1572 -13.0445 -13.0445 -12.9746 -12.9746 4.9799 4.9799 5.2042 5.2042 6.3235 6.3235 7.9235 7.9235 9.4331 9.4331 k = 0.5000 0.1248 0.4358 ( 1568 PWs) bands (ev): -31.3599 -31.3599 -14.1564 -14.1564 -13.0447 -13.0447 -12.9717 -12.9717 4.9086 4.9086 5.2038 5.2038 6.3812 6.3812 7.9126 7.9126 9.4523 9.4523 k = 0.5000 0.1326 0.4248 ( 1566 PWs) bands (ev): -31.3601 -31.3601 -14.1556 -14.1556 -13.0450 -13.0450 -12.9688 -12.9688 4.8386 4.8386 5.2042 5.2042 6.4405 6.4405 7.8932 7.8932 9.4831 9.4831 k = 0.5000 0.1404 0.4138 ( 1570 PWs) bands (ev): -31.3603 -31.3603 -14.1548 -14.1548 -13.0453 -13.0453 -12.9659 -12.9659 4.7702 4.7702 5.2054 5.2054 6.5013 6.5013 7.8669 7.8669 9.5232 9.5232 k = 0.5000 0.1482 0.4027 ( 1570 PWs) bands (ev): -31.3605 -31.3605 -14.1540 -14.1540 -13.0455 -13.0455 -12.9629 -12.9629 4.7039 4.7039 5.2071 5.2071 6.5633 6.5633 7.8355 7.8355 9.5700 9.5700 k = 0.5000 0.1560 0.3917 ( 1564 PWs) bands (ev): -31.3607 -31.3607 -14.1532 -14.1532 -13.0458 -13.0458 -12.9599 -12.9599 4.6399 4.6399 5.2094 5.2094 6.6261 6.6261 7.8005 7.8005 9.6213 9.6213 k = 0.5000 0.1638 0.3807 ( 1564 PWs) bands (ev): -31.3609 -31.3609 -14.1524 -14.1524 -13.0460 -13.0460 -12.9570 -12.9570 4.5783 4.5783 5.2121 5.2121 6.6894 6.6894 7.7634 7.7634 9.6750 9.6750 k = 0.5000 0.1716 0.3696 ( 1566 PWs) bands (ev): -31.3611 -31.3611 -14.1517 -14.1517 -13.0462 -13.0462 -12.9541 -12.9541 4.5196 4.5196 5.2151 5.2151 6.7530 6.7530 7.7253 7.7253 9.7289 9.7289 k = 0.5000 0.1794 0.3586 ( 1568 PWs) bands (ev): -31.3613 -31.3613 -14.1509 -14.1509 -13.0464 -13.0464 -12.9513 -12.9513 4.4637 4.4637 5.2185 5.2185 6.8163 6.8163 7.6872 7.6872 9.7814 9.7814 k = 0.5000 0.1872 0.3476 ( 1568 PWs) bands (ev): -31.3614 -31.3614 -14.1502 -14.1502 -13.0466 -13.0466 -12.9486 -12.9486 4.4109 4.4109 5.2220 5.2220 6.8790 6.8790 7.6499 7.6499 9.8309 9.8309 k = 0.5000 0.1951 0.3365 ( 1568 PWs) bands (ev): -31.3616 -31.3616 -14.1496 -14.1496 -13.0468 -13.0468 -12.9460 -12.9460 4.3614 4.3614 5.2257 5.2257 6.9405 6.9405 7.6138 7.6138 9.8762 9.8762 k = 0.5000 0.2029 0.3255 ( 1566 PWs) bands (ev): -31.3618 -31.3618 -14.1489 -14.1489 -13.0469 -13.0469 -12.9435 -12.9435 4.3154 4.3154 5.2294 5.2294 7.0005 7.0005 7.5796 7.5796 9.9166 9.9166 k = 0.5000 0.2107 0.3145 ( 1564 PWs) bands (ev): -31.3619 -31.3619 -14.1483 -14.1483 -13.0471 -13.0471 -12.9412 -12.9412 4.2729 4.2729 5.2331 5.2331 7.0582 7.0582 7.5476 7.5476 9.9516 9.9516 k = 0.5000 0.2185 0.3034 ( 1562 PWs) bands (ev): -31.3621 -31.3621 -14.1478 -14.1478 -13.0472 -13.0472 -12.9390 -12.9390 4.2340 4.2340 5.2367 5.2367 7.1132 7.1132 7.5180 7.5180 9.9811 9.9811 k = 0.5000 0.2263 0.2924 ( 1558 PWs) bands (ev): -31.3622 -31.3622 -14.1473 -14.1473 -13.0473 -13.0473 -12.9370 -12.9370 4.1990 4.1990 5.2401 5.2401 7.1647 7.1647 7.4912 7.4912 10.0054 10.0054 k = 0.5000 0.2341 0.2814 ( 1560 PWs) bands (ev): -31.3623 -31.3623 -14.1469 -14.1469 -13.0474 -13.0474 -12.9352 -12.9352 4.1679 4.1679 5.2433 5.2433 7.2122 7.2122 7.4673 7.4673 10.0249 10.0249 k = 0.5000 0.2419 0.2703 ( 1562 PWs) bands (ev): -31.3625 -31.3625 -14.1465 -14.1465 -13.0475 -13.0475 -12.9337 -12.9337 4.1407 4.1407 5.2461 5.2461 7.2548 7.2548 7.4466 7.4466 10.0400 10.0400 k = 0.5000 0.2497 0.2593 ( 1558 PWs) bands (ev): -31.3625 -31.3625 -14.1462 -14.1462 -13.0476 -13.0476 -12.9323 -12.9323 4.1176 4.1176 5.2487 5.2487 7.2919 7.2919 7.4292 7.4292 10.0512 10.0512 k = 0.5000 0.2575 0.2483 ( 1556 PWs) bands (ev): -31.3626 -31.3626 -14.1459 -14.1459 -13.0477 -13.0477 -12.9312 -12.9312 4.0986 4.0986 5.2508 5.2508 7.3226 7.3226 7.4156 7.4156 10.0587 10.0587 k = 0.5000 0.2653 0.2372 ( 1556 PWs) bands (ev): -31.3627 -31.3627 -14.1457 -14.1457 -13.0477 -13.0477 -12.9303 -12.9303 4.0837 4.0837 5.2525 5.2525 7.3457 7.3457 7.4063 7.4063 10.0631 10.0631 k = 0.5000 0.2731 0.2262 ( 1560 PWs) bands (ev): -31.3627 -31.3627 -14.1455 -14.1455 -13.0477 -13.0477 -12.9296 -12.9296 4.0731 4.0731 5.2537 5.2537 7.3599 7.3599 7.4022 7.4022 10.0651 10.0651 k = 0.5000 0.2809 0.2152 ( 1564 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9292 -12.9292 4.0667 4.0667 5.2545 5.2545 7.3659 7.3659 7.4025 7.4025 10.0658 10.0658 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9291 -12.9291 4.0646 4.0646 5.2547 5.2547 7.3671 7.3671 7.4033 7.4033 10.0660 10.0660 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9291 -12.9291 4.0646 4.0646 5.2547 5.2547 7.3671 7.3671 7.4033 7.4033 10.0660 10.0660 k = 0.4961 0.2864 0.2169 ( 1565 PWs) bands (ev): -31.3628 -31.3628 -14.1454 -14.1454 -13.0478 -13.0478 -12.9292 -12.9292 4.0667 4.0667 5.2545 5.2545 7.3659 7.3659 7.4025 7.4025 10.0658 10.0658 k = 0.4922 0.2842 0.2296 ( 1557 PWs) bands (ev): -31.3627 -31.3627 -14.1455 -14.1455 -13.0477 -13.0477 -12.9296 -12.9296 4.0731 4.0731 5.2537 5.2537 7.3599 7.3599 7.4022 7.4022 10.0651 10.0651 k = 0.4883 0.2819 0.2424 ( 1557 PWs) bands (ev): -31.3627 -31.3627 -14.1457 -14.1457 -13.0477 -13.0477 -12.9303 -12.9303 4.0838 4.0838 5.2525 5.2525 7.3456 7.3456 7.4063 7.4063 10.0632 10.0632 k = 0.4844 0.2797 0.2552 ( 1558 PWs) bands (ev): -31.3626 -31.3626 -14.1459 -14.1459 -13.0477 -13.0477 -12.9312 -12.9312 4.0986 4.0986 5.2508 5.2508 7.3224 7.3224 7.4157 7.4157 10.0594 10.0594 k = 0.4805 0.2774 0.2679 ( 1564 PWs) bands (ev): -31.3625 -31.3625 -14.1462 -14.1462 -13.0476 -13.0476 -12.9323 -12.9323 4.1177 4.1177 5.2486 5.2486 7.2916 7.2916 7.4295 7.4295 10.0534 10.0534 k = 0.4766 0.2751 0.2807 ( 1564 PWs) bands (ev): -31.3625 -31.3625 -14.1465 -14.1465 -13.0475 -13.0475 -12.9337 -12.9337 4.1409 4.1409 5.2461 5.2461 7.2543 7.2543 7.4470 7.4470 10.0453 10.0453 k = 0.4727 0.2729 0.2934 ( 1558 PWs) bands (ev): -31.3623 -31.3623 -14.1469 -14.1469 -13.0474 -13.0474 -12.9353 -12.9353 4.1681 4.1681 5.2432 5.2432 7.2113 7.2113 7.4681 7.4681 10.0353 10.0353 k = 0.4688 0.2706 0.3062 ( 1558 PWs) bands (ev): -31.3622 -31.3622 -14.1473 -14.1473 -13.0473 -13.0473 -12.9370 -12.9370 4.1993 4.1993 5.2400 5.2400 7.1635 7.1635 7.4926 7.4926 10.0237 10.0237 k = 0.4648 0.2684 0.3189 ( 1563 PWs) bands (ev): -31.3621 -31.3621 -14.1478 -14.1478 -13.0472 -13.0472 -12.9390 -12.9390 4.2344 4.2344 5.2366 5.2366 7.1115 7.1115 7.5202 7.5202 10.0107 10.0107 k = 0.4609 0.2661 0.3317 ( 1567 PWs) bands (ev): -31.3619 -31.3619 -14.1484 -14.1484 -13.0471 -13.0471 -12.9412 -12.9412 4.2732 4.2732 5.2329 5.2329 7.0560 7.0560 7.5509 7.5509 9.9964 9.9964 k = 0.4570 0.2639 0.3445 ( 1571 PWs) bands (ev): -31.3618 -31.3618 -14.1489 -14.1489 -13.0469 -13.0469 -12.9435 -12.9435 4.3157 4.3157 5.2292 5.2292 6.9975 6.9975 7.5847 7.5847 9.9812 9.9812 k = 0.4531 0.2616 0.3572 ( 1571 PWs) bands (ev): -31.3616 -31.3616 -14.1496 -14.1496 -13.0468 -13.0468 -12.9460 -12.9460 4.3616 4.3616 5.2253 5.2253 6.9368 6.9368 7.6214 7.6214 9.9649 9.9649 k = 0.4492 0.2594 0.3700 ( 1569 PWs) bands (ev): -31.3614 -31.3614 -14.1502 -14.1502 -13.0467 -13.0467 -12.9486 -12.9486 4.4108 4.4108 5.2215 5.2215 6.8744 6.8744 7.6608 7.6608 9.9473 9.9473 k = 0.4453 0.2571 0.3827 ( 1569 PWs) bands (ev): -31.3613 -31.3613 -14.1509 -14.1509 -13.0465 -13.0465 -12.9513 -12.9513 4.4632 4.4632 5.2177 5.2177 6.8107 6.8107 7.7030 7.7030 9.9261 9.9261 k = 0.4414 0.2548 0.3955 ( 1567 PWs) bands (ev): -31.3611 -31.3611 -14.1517 -14.1517 -13.0463 -13.0463 -12.9540 -12.9540 4.5184 4.5184 5.2139 5.2139 6.7464 6.7464 7.7477 7.7477 9.8884 9.8884 k = 0.4375 0.2526 0.4082 ( 1565 PWs) bands (ev): -31.3609 -31.3609 -14.1524 -14.1524 -13.0462 -13.0462 -12.9568 -12.9568 4.5761 4.5761 5.2104 5.2104 6.6818 6.6818 7.7948 7.7948 9.8320 9.8320 k = 0.4336 0.2503 0.4210 ( 1565 PWs) bands (ev): -31.3607 -31.3607 -14.1532 -14.1532 -13.0460 -13.0460 -12.9596 -12.9596 4.6362 4.6362 5.2069 5.2069 6.6174 6.6174 7.8441 7.8441 9.7688 9.7688 k = 0.4297 0.2481 0.4338 ( 1569 PWs) bands (ev): -31.3605 -31.3605 -14.1540 -14.1540 -13.0459 -13.0459 -12.9624 -12.9624 4.6982 4.6982 5.2037 5.2037 6.5536 6.5536 7.8954 7.8954 9.7025 9.7025 k = 0.4258 0.2458 0.4465 ( 1570 PWs) bands (ev): -31.3603 -31.3603 -14.1548 -14.1548 -13.0458 -13.0458 -12.9652 -12.9652 4.7617 4.7617 5.2007 5.2007 6.4909 6.4909 7.9485 7.9485 9.6347 9.6347 k = 0.4219 0.2436 0.4593 ( 1570 PWs) bands (ev): -31.3601 -31.3601 -14.1556 -14.1556 -13.0457 -13.0457 -12.9679 -12.9679 4.8262 4.8262 5.1978 5.1978 6.4296 6.4296 8.0031 8.0031 9.5667 9.5667 k = 0.4180 0.2413 0.4720 ( 1570 PWs) bands (ev): -31.3599 -31.3599 -14.1564 -14.1564 -13.0457 -13.0457 -12.9705 -12.9705 4.8912 4.8912 5.1952 5.1952 6.3702 6.3702 8.0590 8.0590 9.4997 9.4997 k = 0.4141 0.2391 0.4848 ( 1566 PWs) bands (ev): -31.3597 -31.3597 -14.1572 -14.1572 -13.0457 -13.0457 -12.9730 -12.9730 4.9560 4.9560 5.1926 5.1926 6.3131 6.3131 8.1157 8.1157 9.4346 9.4346 k = 0.4102 0.2368 0.4976 ( 1569 PWs) bands (ev): -31.3595 -31.3595 -14.1580 -14.1580 -13.0457 -13.0457 -12.9753 -12.9753 5.0199 5.0199 5.1900 5.1900 6.2591 6.2591 8.1729 8.1729 9.3724 9.3724 k = 0.4062 0.2345 0.5103 ( 1567 PWs) bands (ev): -31.3593 -31.3593 -14.1588 -14.1588 -13.0458 -13.0458 -12.9775 -12.9775 5.0815 5.0815 5.1877 5.1877 6.2086 6.2086 8.2301 8.2301 9.3139 9.3139 k = 0.4023 0.2323 0.5231 ( 1567 PWs) bands (ev): -31.3592 -31.3592 -14.1595 -14.1595 -13.0459 -13.0459 -12.9794 -12.9794 5.1378 5.1378 5.1874 5.1874 6.1625 6.1625 8.2869 8.2869 9.2601 9.2601 k = 0.3984 0.2300 0.5358 ( 1567 PWs) bands (ev): -31.3590 -31.3590 -14.1602 -14.1602 -13.0461 -13.0461 -12.9812 -12.9812 5.1678 5.1678 5.2088 5.2088 6.1217 6.1217 8.3427 8.3427 9.2119 9.2119 k = 0.3945 0.2278 0.5486 ( 1573 PWs) bands (ev): -31.3589 -31.3589 -14.1608 -14.1608 -13.0464 -13.0464 -12.9827 -12.9827 5.1663 5.1663 5.2554 5.2554 6.0871 6.0871 8.3970 8.3970 9.1701 9.1701 k = 0.3906 0.2255 0.5613 ( 1575 PWs) bands (ev): -31.3587 -31.3587 -14.1614 -14.1614 -13.0467 -13.0467 -12.9839 -12.9839 5.1587 5.1587 5.3001 5.3001 6.0598 6.0598 8.4492 8.4492 9.1357 9.1357 k = 0.3867 0.2233 0.5741 ( 1573 PWs) bands (ev): -31.3586 -31.3586 -14.1619 -14.1619 -13.0470 -13.0470 -12.9849 -12.9849 5.1475 5.1475 5.3391 5.3391 6.0407 6.0407 8.4987 8.4987 9.1094 9.1094 k = 0.3828 0.2210 0.5869 ( 1571 PWs) bands (ev): -31.3585 -31.3585 -14.1624 -14.1624 -13.0474 -13.0474 -12.9857 -12.9857 5.1322 5.1322 5.3715 5.3715 6.0301 6.0301 8.5448 8.5448 9.0920 9.0920 k = 0.3789 0.2188 0.5996 ( 1571 PWs) bands (ev): -31.3584 -31.3584 -14.1628 -14.1628 -13.0478 -13.0478 -12.9862 -12.9862 5.1122 5.1122 5.3978 5.3978 6.0278 6.0278 8.5872 8.5872 9.0840 9.0840 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -31.3584 -31.3584 -14.1631 -14.1631 -13.0482 -13.0482 -12.9864 -12.9864 5.0870 5.0870 5.4190 5.4190 6.0328 6.0328 8.6253 8.6253 9.0860 9.0860 k = 0.6184-0.0836 0.4082 ( 1580 PWs) bands (ev): -31.3583 -31.3583 -14.1634 -14.1634 -13.0488 -13.0488 -12.9866 -12.9866 5.0389 5.0389 5.4498 5.4498 6.0469 6.0469 8.6874 8.6874 9.1037 9.1037 k = 0.6118-0.0950 0.4082 ( 1580 PWs) bands (ev): -31.3582 -31.3582 -14.1638 -14.1638 -13.0495 -13.0495 -12.9865 -12.9865 4.9906 4.9906 5.4768 5.4768 6.0616 6.0616 8.7523 8.7523 9.1332 9.1332 k = 0.6053-0.1064 0.4082 ( 1588 PWs) bands (ev): -31.3582 -31.3582 -14.1641 -14.1641 -13.0502 -13.0502 -12.9863 -12.9863 4.9435 4.9435 5.4992 5.4992 6.0768 6.0768 8.8200 8.8200 9.1738 9.1738 k = 0.5987-0.1177 0.4082 ( 1596 PWs) bands (ev): -31.3581 -31.3581 -14.1643 -14.1643 -13.0509 -13.0509 -12.9860 -12.9860 4.8979 4.8979 5.5171 5.5171 6.0922 6.0922 8.8904 8.8904 9.2251 9.2251 k = 0.5921-0.1291 0.4082 ( 1582 PWs) bands (ev): -31.3581 -31.3581 -14.1646 -14.1646 -13.0517 -13.0517 -12.9855 -12.9855 4.8543 4.8543 5.5306 5.5306 6.1077 6.1077 8.9636 8.9636 9.2863 9.2863 k = 0.5855-0.1405 0.4082 ( 1582 PWs) bands (ev): -31.3581 -31.3581 -14.1648 -14.1648 -13.0524 -13.0524 -12.9849 -12.9849 4.8130 4.8130 5.5401 5.5401 6.1232 6.1232 9.0395 9.0395 9.3565 9.3565 k = 0.5789-0.1519 0.4082 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1649 -14.1649 -13.0532 -13.0532 -12.9842 -12.9842 4.7741 4.7741 5.5463 5.5463 6.1385 6.1385 9.1180 9.1180 9.4349 9.4349 k = 0.5724-0.1633 0.4082 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1651 -14.1651 -13.0539 -13.0539 -12.9835 -12.9835 4.7378 4.7378 5.5497 5.5497 6.1534 6.1534 9.1990 9.1990 9.5205 9.5205 k = 0.5658-0.1747 0.4082 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1652 -14.1652 -13.0547 -13.0547 -12.9828 -12.9828 4.7042 4.7042 5.5508 5.5508 6.1677 6.1677 9.2824 9.2824 9.6124 9.6124 k = 0.5592-0.1861 0.4082 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1653 -14.1653 -13.0553 -13.0553 -12.9821 -12.9821 4.6734 4.6734 5.5502 5.5502 6.1813 6.1813 9.3681 9.3681 9.7094 9.7094 k = 0.5526-0.1975 0.4082 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1654 -14.1654 -13.0560 -13.0560 -12.9813 -12.9813 4.6456 4.6456 5.5483 5.5483 6.1940 6.1940 9.4559 9.4559 9.8106 9.8106 k = 0.5461-0.2089 0.4082 ( 1576 PWs) bands (ev): -31.3580 -31.3580 -14.1655 -14.1655 -13.0566 -13.0566 -12.9807 -12.9807 4.6209 4.6209 5.5457 5.5457 6.2056 6.2056 9.5456 9.5456 9.9146 9.9146 k = 0.5395-0.2203 0.4082 ( 1580 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0571 -13.0571 -12.9800 -12.9800 4.5992 4.5992 5.5426 5.5426 6.2160 6.2160 9.6367 9.6367 10.0201 10.0201 k = 0.5329-0.2317 0.4082 ( 1582 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0575 -13.0575 -12.9795 -12.9795 4.5808 4.5808 5.5394 5.5394 6.2251 6.2251 9.7287 9.7287 10.1251 10.1251 k = 0.5263-0.2431 0.4082 ( 1584 PWs) bands (ev): -31.3580 -31.3580 -14.1656 -14.1656 -13.0579 -13.0579 -12.9790 -12.9790 4.5656 4.5656 5.5365 5.5365 6.2327 6.2327 9.8205 9.8205 10.2269 10.2269 k = 0.5197-0.2545 0.4082 ( 1586 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0582 -13.0582 -12.9786 -12.9786 4.5537 4.5537 5.5340 5.5340 6.2388 6.2388 9.9101 9.9101 10.3197 10.3197 k = 0.5132-0.2659 0.4082 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0584 -13.0584 -12.9783 -12.9783 4.5452 4.5452 5.5320 5.5320 6.2431 6.2431 9.9929 9.9929 10.3665 10.3665 k = 0.5066-0.2773 0.4082 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0586 -13.0586 -12.9781 -12.9781 4.5401 4.5401 5.5308 5.5308 6.2458 6.2458 10.0584 10.0584 10.3679 10.3679 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -31.3580 -31.3580 -14.1657 -14.1657 -13.0586 -13.0586 -12.9781 -12.9781 4.5384 4.5384 5.5304 5.5304 6.2467 6.2467 10.0854 10.0854 10.3677 10.3677 Writing output data file Sr.save init_run : 0.30s CPU 3.86s WALL ( 1 calls) electrons : 32.94s CPU 33.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 3.44s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.94s CPU 33.75s 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 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 350 calls) cegterg : 30.00s CPU 30.56s WALL ( 494 calls) Called by sum_band: Called by *egterg: h_psi : 13.38s CPU 13.72s WALL ( 7956 calls) s_psi : 0.35s CPU 0.37s WALL ( 7956 calls) g_psi : 0.04s CPU 0.03s WALL ( 7112 calls) cdiaghg : 15.04s CPU 15.40s WALL ( 7462 calls) cegterg:over : 0.82s CPU 0.85s WALL ( 7112 calls) cegterg:upda : 0.79s CPU 0.74s WALL ( 7112 calls) cegterg:last : 0.37s CPU 0.33s WALL ( 1229 calls) cdiaghg:chol : 0.83s CPU 0.83s WALL ( 7462 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 7462 calls) cdiaghg:para : 1.04s CPU 1.12s WALL ( 14924 calls) Called by h_psi: h_psi:vloc : 12.43s CPU 12.80s WALL ( 7956 calls) h_psi:vnl : 0.93s CPU 0.90s WALL ( 7956 calls) add_vuspsi : 0.43s CPU 0.45s WALL ( 7956 calls) General routines calbec : 0.47s CPU 0.43s WALL ( 7956 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.45s CPU 11.85s WALL ( 282368 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.08s WALL ( 700 calls) Parallel routines fft_scatter : 5.58s CPU 5.78s WALL ( 282391 calls) PWSCF : 38.08s CPU 55.47s WALL This run was terminated on: 21:17:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=