Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:48 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: ./LiCl.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 37 37 10 897 897 136 Max 38 38 11 900 900 141 Sum 1345 1345 379 32311 32311 4957 bravais-lattice index = 14 lattice parameter (alat) = 6.8543 a.u. unit-cell volume = 227.7019 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.854260 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 408 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0080645 -0.0046561 0.0065847), wk = 0.0024510 k( 3) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0024510 k( 4) = ( 0.0241936 -0.0139682 0.0197540), wk = 0.0024510 k( 5) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0024510 k( 6) = ( 0.0403226 -0.0232803 0.0329232), wk = 0.0024510 k( 7) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0024510 k( 8) = ( 0.0564516 -0.0325924 0.0460925), wk = 0.0024510 k( 9) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0024510 k( 10) = ( 0.0725806 -0.0419045 0.0592619), wk = 0.0024510 k( 11) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0024510 k( 12) = ( 0.0887097 -0.0512166 0.0724312), wk = 0.0024510 k( 13) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0024510 k( 14) = ( 0.1048387 -0.0605287 0.0856004), wk = 0.0024510 k( 15) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0024510 k( 16) = ( 0.1209677 -0.0698408 0.0987697), wk = 0.0024510 k( 17) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0024510 k( 18) = ( 0.1370968 -0.0791529 0.1119390), wk = 0.0024510 k( 19) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0024510 k( 20) = ( 0.1532258 -0.0884650 0.1251083), wk = 0.0024510 k( 21) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0024510 k( 22) = ( 0.1693548 -0.0977771 0.1382776), wk = 0.0024510 k( 23) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0024510 k( 24) = ( 0.1854839 -0.1070892 0.1514469), wk = 0.0024510 k( 25) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0024510 k( 26) = ( 0.2016129 -0.1164013 0.1646162), wk = 0.0024510 k( 27) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0024510 k( 28) = ( 0.2177419 -0.1257134 0.1777855), wk = 0.0024510 k( 29) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0024510 k( 30) = ( 0.2338710 -0.1350255 0.1909548), wk = 0.0024510 k( 31) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0024510 k( 32) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0024510 k( 33) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0024510 k( 34) = ( 0.2661290 -0.1536497 0.2172934), wk = 0.0024510 k( 35) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0024510 k( 36) = ( 0.2822581 -0.1629618 0.2304627), wk = 0.0024510 k( 37) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0024510 k( 38) = ( 0.2983871 -0.1722739 0.2436320), wk = 0.0024510 k( 39) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0024510 k( 40) = ( 0.3145161 -0.1815860 0.2568013), wk = 0.0024510 k( 41) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0024510 k( 42) = ( 0.3306452 -0.1908981 0.2699706), wk = 0.0024510 k( 43) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0024510 k( 44) = ( 0.3467742 -0.2002102 0.2831399), wk = 0.0024510 k( 45) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0024510 k( 46) = ( 0.3629032 -0.2095223 0.2963092), wk = 0.0024510 k( 47) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0024510 k( 48) = ( 0.3790323 -0.2188344 0.3094785), wk = 0.0024510 k( 49) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0024510 k( 50) = ( 0.3951613 -0.2281465 0.3226478), wk = 0.0024510 k( 51) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0024510 k( 52) = ( 0.4112903 -0.2374586 0.3358171), wk = 0.0024510 k( 53) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0024510 k( 54) = ( 0.4274193 -0.2467707 0.3489864), wk = 0.0024510 k( 55) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0024510 k( 56) = ( 0.4435484 -0.2560828 0.3621557), wk = 0.0024510 k( 57) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0024510 k( 58) = ( 0.4596774 -0.2653949 0.3753250), wk = 0.0024510 k( 59) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0024510 k( 60) = ( 0.4758064 -0.2747070 0.3884943), wk = 0.0024510 k( 61) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0024510 k( 62) = ( 0.4919355 -0.2840191 0.4016636), wk = 0.0024510 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024510 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024510 k( 65) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024510 k( 66) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024510 k( 67) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024510 k( 68) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024510 k( 69) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024510 k( 70) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024510 k( 71) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024510 k( 72) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024510 k( 73) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024510 k( 74) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024510 k( 75) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024510 k( 76) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024510 k( 77) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024510 k( 78) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024510 k( 79) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024510 k( 80) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024510 k( 81) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024510 k( 82) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024510 k( 83) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024510 k( 84) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024510 k( 85) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024510 k( 86) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024510 k( 87) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024510 k( 88) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024510 k( 89) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024510 k( 90) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024510 k( 91) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024510 k( 92) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024510 k( 93) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024510 k( 94) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024510 k( 95) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024510 k( 96) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024510 k( 97) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024510 k( 98) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024510 k( 99) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024510 k( 100) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024510 k( 101) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024510 k( 102) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024510 k( 103) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024510 k( 104) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024510 k( 105) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024510 k( 106) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024510 k( 107) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024510 k( 108) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024510 k( 109) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024510 k( 110) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024510 k( 111) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024510 k( 112) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024510 k( 113) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024510 k( 114) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024510 k( 115) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024510 k( 116) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024510 k( 117) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024510 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024510 k( 119) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024510 k( 120) = ( 0.3692308 0.2131755 0.6029513), wk = 0.0024510 k( 121) = ( 0.3634615 0.2098446 0.5935302), wk = 0.0024510 k( 122) = ( 0.3576923 0.2065138 0.5841091), wk = 0.0024510 k( 123) = ( 0.3519231 0.2031829 0.5746880), wk = 0.0024510 k( 124) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0024510 k( 125) = ( 0.3403846 0.1965212 0.5558457), wk = 0.0024510 k( 126) = ( 0.3346154 0.1931903 0.5464246), wk = 0.0024510 k( 127) = ( 0.3288462 0.1898594 0.5370035), wk = 0.0024510 k( 128) = ( 0.3230769 0.1865285 0.5275824), wk = 0.0024510 k( 129) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0024510 k( 130) = ( 0.3115385 0.1798668 0.5087402), wk = 0.0024510 k( 131) = ( 0.3057692 0.1765359 0.4993191), wk = 0.0024510 k( 132) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0024510 k( 133) = ( 0.2942308 0.1698742 0.4804768), wk = 0.0024510 k( 134) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0024510 k( 135) = ( 0.2826923 0.1632125 0.4616346), wk = 0.0024510 k( 136) = ( 0.2769231 0.1598816 0.4522135), wk = 0.0024510 k( 137) = ( 0.2711538 0.1565507 0.4427924), wk = 0.0024510 k( 138) = ( 0.2653846 0.1532199 0.4333713), wk = 0.0024510 k( 139) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0024510 k( 140) = ( 0.2538461 0.1465581 0.4145290), wk = 0.0024510 k( 141) = ( 0.2480769 0.1432273 0.4051079), wk = 0.0024510 k( 142) = ( 0.2423077 0.1398964 0.3956868), wk = 0.0024510 k( 143) = ( 0.2365385 0.1365655 0.3862657), wk = 0.0024510 k( 144) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0024510 k( 145) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0024510 k( 146) = ( 0.2192308 0.1265729 0.3580023), wk = 0.0024510 k( 147) = ( 0.2134615 0.1232421 0.3485812), wk = 0.0024510 k( 148) = ( 0.2076923 0.1199112 0.3391601), wk = 0.0024510 k( 149) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0024510 k( 150) = ( 0.1961538 0.1132495 0.3203179), wk = 0.0024510 k( 151) = ( 0.1903846 0.1099186 0.3108968), wk = 0.0024510 k( 152) = ( 0.1846154 0.1065877 0.3014757), wk = 0.0024510 k( 153) = ( 0.1788462 0.1032569 0.2920546), wk = 0.0024510 k( 154) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0024510 k( 155) = ( 0.1673077 0.0965951 0.2732123), wk = 0.0024510 k( 156) = ( 0.1615385 0.0932643 0.2637912), wk = 0.0024510 k( 157) = ( 0.1557692 0.0899334 0.2543701), wk = 0.0024510 k( 158) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0024510 k( 159) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0024510 k( 160) = ( 0.1384615 0.0799408 0.2261067), wk = 0.0024510 k( 161) = ( 0.1326923 0.0766099 0.2166856), wk = 0.0024510 k( 162) = ( 0.1269231 0.0732791 0.2072645), wk = 0.0024510 k( 163) = ( 0.1211538 0.0699482 0.1978434), wk = 0.0024510 k( 164) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0024510 k( 165) = ( 0.1096154 0.0632865 0.1790012), wk = 0.0024510 k( 166) = ( 0.1038461 0.0599556 0.1695801), wk = 0.0024510 k( 167) = ( 0.0980769 0.0566247 0.1601590), wk = 0.0024510 k( 168) = ( 0.0923077 0.0532939 0.1507378), wk = 0.0024510 k( 169) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0024510 k( 170) = ( 0.0807692 0.0466321 0.1318956), wk = 0.0024510 k( 171) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0024510 k( 172) = ( 0.0692308 0.0399704 0.1130534), wk = 0.0024510 k( 173) = ( 0.0634615 0.0366395 0.1036323), wk = 0.0024510 k( 174) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0024510 k( 175) = ( 0.0519231 0.0299778 0.0847900), wk = 0.0024510 k( 176) = ( 0.0461539 0.0266469 0.0753689), wk = 0.0024510 k( 177) = ( 0.0403846 0.0233161 0.0659478), wk = 0.0024510 k( 178) = ( 0.0346154 0.0199852 0.0565267), wk = 0.0024510 k( 179) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0024510 k( 180) = ( 0.0230769 0.0133235 0.0376845), wk = 0.0024510 k( 181) = ( 0.0173077 0.0099926 0.0282633), wk = 0.0024510 k( 182) = ( 0.0115385 0.0066617 0.0188422), wk = 0.0024510 k( 183) = ( 0.0057692 0.0033309 0.0094211), wk = 0.0024510 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 186) = ( 0.0092593 0.0053458 0.0037801), wk = 0.0024510 k( 187) = ( 0.0185185 0.0106917 0.0075602), wk = 0.0024510 k( 188) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0024510 k( 189) = ( 0.0370370 0.0213833 0.0151203), wk = 0.0024510 k( 190) = ( 0.0462963 0.0267292 0.0189004), wk = 0.0024510 k( 191) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0024510 k( 192) = ( 0.0648148 0.0374208 0.0264605), wk = 0.0024510 k( 193) = ( 0.0740741 0.0427667 0.0302406), wk = 0.0024510 k( 194) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0024510 k( 195) = ( 0.0925926 0.0534584 0.0378008), wk = 0.0024510 k( 196) = ( 0.1018518 0.0588042 0.0415808), wk = 0.0024510 k( 197) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0024510 k( 198) = ( 0.1203704 0.0694959 0.0491410), wk = 0.0024510 k( 199) = ( 0.1296296 0.0748417 0.0529211), wk = 0.0024510 k( 200) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0024510 k( 201) = ( 0.1481482 0.0855334 0.0604812), wk = 0.0024510 k( 202) = ( 0.1574074 0.0908792 0.0642613), wk = 0.0024510 k( 203) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0024510 k( 204) = ( 0.1759259 0.1015709 0.0718215), wk = 0.0024510 k( 205) = ( 0.1851852 0.1069167 0.0756015), wk = 0.0024510 k( 206) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0024510 k( 207) = ( 0.2037037 0.1176084 0.0831617), wk = 0.0024510 k( 208) = ( 0.2129630 0.1229542 0.0869418), wk = 0.0024510 k( 209) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0024510 k( 210) = ( 0.2314815 0.1336459 0.0945019), wk = 0.0024510 k( 211) = ( 0.2407407 0.1389917 0.0982820), wk = 0.0024510 k( 212) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0024510 k( 213) = ( 0.2592593 0.1496834 0.1058421), wk = 0.0024510 k( 214) = ( 0.2685185 0.1550292 0.1096222), wk = 0.0024510 k( 215) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0024510 k( 216) = ( 0.2870370 0.1657209 0.1171824), wk = 0.0024510 k( 217) = ( 0.2962963 0.1710667 0.1209625), wk = 0.0024510 k( 218) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0024510 k( 219) = ( 0.3148148 0.1817584 0.1285226), wk = 0.0024510 k( 220) = ( 0.3240741 0.1871043 0.1323027), wk = 0.0024510 k( 221) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0024510 k( 222) = ( 0.3425926 0.1977959 0.1398628), wk = 0.0024510 k( 223) = ( 0.3518519 0.2031418 0.1436429), wk = 0.0024510 k( 224) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0024510 k( 225) = ( 0.3703704 0.2138334 0.1512031), wk = 0.0024510 k( 226) = ( 0.3796296 0.2191793 0.1549831), wk = 0.0024510 k( 227) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0024510 k( 228) = ( 0.3981481 0.2298709 0.1625433), wk = 0.0024510 k( 229) = ( 0.4074074 0.2352168 0.1663234), wk = 0.0024510 k( 230) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0024510 k( 231) = ( 0.4259259 0.2459085 0.1738835), wk = 0.0024510 k( 232) = ( 0.4351852 0.2512543 0.1776636), wk = 0.0024510 k( 233) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0024510 k( 234) = ( 0.4537037 0.2619460 0.1852238), wk = 0.0024510 k( 235) = ( 0.4629630 0.2672918 0.1890038), wk = 0.0024510 k( 236) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0024510 k( 237) = ( 0.4814815 0.2779835 0.1965640), wk = 0.0024510 k( 238) = ( 0.4907407 0.2833293 0.2003441), wk = 0.0024510 k( 239) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024510 k( 240) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024510 k( 241) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024510 k( 242) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024510 k( 243) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024510 k( 244) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024510 k( 245) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024510 k( 246) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024510 k( 247) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024510 k( 248) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024510 k( 249) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024510 k( 250) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024510 k( 251) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024510 k( 252) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024510 k( 253) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024510 k( 254) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024510 k( 255) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024510 k( 256) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024510 k( 257) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024510 k( 258) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024510 k( 259) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024510 k( 260) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024510 k( 261) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024510 k( 262) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024510 k( 263) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024510 k( 264) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024510 k( 265) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024510 k( 266) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024510 k( 267) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024510 k( 268) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024510 k( 269) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024510 k( 270) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024510 k( 271) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024510 k( 272) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024510 k( 273) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024510 k( 274) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024510 k( 275) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024510 k( 276) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024510 k( 277) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024510 k( 278) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024510 k( 279) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024510 k( 280) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024510 k( 281) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024510 k( 282) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024510 k( 283) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024510 k( 284) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024510 k( 285) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024510 k( 286) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024510 k( 287) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024510 k( 288) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024510 k( 289) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024510 k( 290) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024510 k( 291) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024510 k( 292) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024510 k( 293) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024510 k( 294) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024510 k( 295) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024510 k( 296) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024510 k( 297) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024510 k( 298) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024510 k( 299) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024510 k( 300) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024510 k( 301) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024510 k( 302) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024510 k( 303) = ( 0.5000000 0.0065608 0.6030941), wk = 0.0024510 k( 304) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0024510 k( 305) = ( 0.5000000 0.0196824 0.5845373), wk = 0.0024510 k( 306) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0024510 k( 307) = ( 0.5000000 0.0328040 0.5659806), wk = 0.0024510 k( 308) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0024510 k( 309) = ( 0.5000000 0.0459256 0.5474238), wk = 0.0024510 k( 310) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0024510 k( 311) = ( 0.5000000 0.0590472 0.5288671), wk = 0.0024510 k( 312) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0024510 k( 313) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0024510 k( 314) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0024510 k( 315) = ( 0.5000000 0.0852904 0.4917536), wk = 0.0024510 k( 316) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0024510 k( 317) = ( 0.5000000 0.0984120 0.4731969), wk = 0.0024510 k( 318) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0024510 k( 319) = ( 0.5000000 0.1115336 0.4546401), wk = 0.0024510 k( 320) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0024510 k( 321) = ( 0.5000000 0.1246552 0.4360834), wk = 0.0024510 k( 322) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0024510 k( 323) = ( 0.5000000 0.1377768 0.4175267), wk = 0.0024510 k( 324) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0024510 k( 325) = ( 0.5000000 0.1508984 0.3989699), wk = 0.0024510 k( 326) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0024510 k( 327) = ( 0.5000000 0.1640200 0.3804132), wk = 0.0024510 k( 328) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0024510 k( 329) = ( 0.5000000 0.1771416 0.3618564), wk = 0.0024510 k( 330) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0024510 k( 331) = ( 0.5000000 0.1902632 0.3432997), wk = 0.0024510 k( 332) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0024510 k( 333) = ( 0.5000000 0.2033847 0.3247430), wk = 0.0024510 k( 334) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0024510 k( 335) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0024510 k( 336) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0024510 k( 337) = ( 0.5000000 0.2296280 0.2876295), wk = 0.0024510 k( 338) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0024510 k( 339) = ( 0.5000000 0.2427495 0.2690727), wk = 0.0024510 k( 340) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0024510 k( 341) = ( 0.5000000 0.2558711 0.2505160), wk = 0.0024510 k( 342) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0024510 k( 343) = ( 0.5000000 0.2689927 0.2319592), wk = 0.0024510 k( 344) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0024510 k( 345) = ( 0.5000000 0.2821143 0.2134025), wk = 0.0024510 k( 346) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024510 k( 347) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024510 k( 348) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024510 k( 349) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024510 k( 350) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024510 k( 351) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024510 k( 352) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024510 k( 353) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024510 k( 354) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024510 k( 355) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024510 k( 356) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024510 k( 357) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024510 k( 358) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024510 k( 359) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024510 k( 360) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024510 k( 361) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024510 k( 362) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024510 k( 363) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024510 k( 364) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024510 k( 365) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024510 k( 366) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024510 k( 367) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024510 k( 368) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024510 k( 369) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024510 k( 370) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024510 k( 371) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024510 k( 372) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024510 k( 373) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024510 k( 374) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024510 k( 375) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024510 k( 376) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024510 k( 377) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024510 k( 378) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024510 k( 379) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024510 k( 380) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024510 k( 381) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024510 k( 382) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024510 k( 383) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024510 k( 384) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024510 k( 385) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024510 k( 386) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024510 k( 387) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024510 k( 388) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024510 k( 389) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024510 k( 390) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024510 k( 391) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024510 k( 392) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024510 k( 393) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024510 k( 394) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024510 k( 395) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024510 k( 396) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024510 k( 397) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024510 k( 398) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024510 k( 399) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024510 k( 400) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024510 k( 401) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024510 k( 402) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024510 k( 403) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024510 k( 404) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024510 k( 405) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024510 k( 406) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024510 k( 407) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024510 k( 408) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024510 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0080645 0.0000000 0.0080645), wk = 0.0024510 k( 3) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0024510 k( 4) = ( 0.0241936 0.0000000 0.0241936), wk = 0.0024510 k( 5) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0024510 k( 6) = ( 0.0403226 0.0000000 0.0403226), wk = 0.0024510 k( 7) = ( 0.0483871 0.0000000 0.0483871), wk = 0.0024510 k( 8) = ( 0.0564516 0.0000000 0.0564516), wk = 0.0024510 k( 9) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0024510 k( 10) = ( 0.0725806 0.0000000 0.0725806), wk = 0.0024510 k( 11) = ( 0.0806452 0.0000000 0.0806452), wk = 0.0024510 k( 12) = ( 0.0887097 0.0000000 0.0887097), wk = 0.0024510 k( 13) = ( 0.0967742 0.0000000 0.0967742), wk = 0.0024510 k( 14) = ( 0.1048387 0.0000000 0.1048387), wk = 0.0024510 k( 15) = ( 0.1129032 -0.0000000 0.1129032), wk = 0.0024510 k( 16) = ( 0.1209677 -0.0000000 0.1209677), wk = 0.0024510 k( 17) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0024510 k( 18) = ( 0.1370968 0.0000000 0.1370968), wk = 0.0024510 k( 19) = ( 0.1451613 0.0000000 0.1451613), wk = 0.0024510 k( 20) = ( 0.1532258 0.0000000 0.1532258), wk = 0.0024510 k( 21) = ( 0.1612903 0.0000000 0.1612903), wk = 0.0024510 k( 22) = ( 0.1693548 -0.0000000 0.1693548), wk = 0.0024510 k( 23) = ( 0.1774194 0.0000000 0.1774194), wk = 0.0024510 k( 24) = ( 0.1854839 -0.0000000 0.1854839), wk = 0.0024510 k( 25) = ( 0.1935484 0.0000000 0.1935484), wk = 0.0024510 k( 26) = ( 0.2016129 0.0000000 0.2016129), wk = 0.0024510 k( 27) = ( 0.2096774 0.0000000 0.2096774), wk = 0.0024510 k( 28) = ( 0.2177419 -0.0000000 0.2177419), wk = 0.0024510 k( 29) = ( 0.2258064 0.0000000 0.2258064), wk = 0.0024510 k( 30) = ( 0.2338710 0.0000000 0.2338710), wk = 0.0024510 k( 31) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0024510 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024510 k( 33) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0024510 k( 34) = ( 0.2661290 0.0000000 0.2661290), wk = 0.0024510 k( 35) = ( 0.2741936 0.0000000 0.2741936), wk = 0.0024510 k( 36) = ( 0.2822581 0.0000000 0.2822581), wk = 0.0024510 k( 37) = ( 0.2903226 0.0000000 0.2903226), wk = 0.0024510 k( 38) = ( 0.2983871 0.0000000 0.2983871), wk = 0.0024510 k( 39) = ( 0.3064516 0.0000000 0.3064516), wk = 0.0024510 k( 40) = ( 0.3145161 0.0000000 0.3145161), wk = 0.0024510 k( 41) = ( 0.3225807 0.0000000 0.3225807), wk = 0.0024510 k( 42) = ( 0.3306452 0.0000000 0.3306452), wk = 0.0024510 k( 43) = ( 0.3387097 -0.0000000 0.3387097), wk = 0.0024510 k( 44) = ( 0.3467742 -0.0000000 0.3467742), wk = 0.0024510 k( 45) = ( 0.3548387 -0.0000000 0.3548387), wk = 0.0024510 k( 46) = ( 0.3629032 0.0000000 0.3629032), wk = 0.0024510 k( 47) = ( 0.3709677 -0.0000000 0.3709677), wk = 0.0024510 k( 48) = ( 0.3790323 0.0000000 0.3790323), wk = 0.0024510 k( 49) = ( 0.3870968 0.0000000 0.3870968), wk = 0.0024510 k( 50) = ( 0.3951613 0.0000000 0.3951613), wk = 0.0024510 k( 51) = ( 0.4032258 0.0000000 0.4032258), wk = 0.0024510 k( 52) = ( 0.4112903 0.0000000 0.4112903), wk = 0.0024510 k( 53) = ( 0.4193548 0.0000000 0.4193548), wk = 0.0024510 k( 54) = ( 0.4274193 0.0000000 0.4274193), wk = 0.0024510 k( 55) = ( 0.4354839 0.0000000 0.4354839), wk = 0.0024510 k( 56) = ( 0.4435484 -0.0000000 0.4435484), wk = 0.0024510 k( 57) = ( 0.4516129 0.0000000 0.4516129), wk = 0.0024510 k( 58) = ( 0.4596774 -0.0000000 0.4596774), wk = 0.0024510 k( 59) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0024510 k( 60) = ( 0.4758064 -0.0000000 0.4758064), wk = 0.0024510 k( 61) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0024510 k( 62) = ( 0.4919355 -0.0000000 0.4919355), wk = 0.0024510 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024510 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024510 k( 67) = ( 0.5000000 0.0241936 0.5241936), wk = 0.0024510 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024510 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024510 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024510 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024510 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024510 k( 73) = ( 0.5000000 0.0725807 0.5725807), wk = 0.0024510 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024510 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024510 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024510 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024510 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024510 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024510 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024510 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024510 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024510 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024510 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024510 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024510 k( 86) = ( 0.5000000 0.1774194 0.6774193), wk = 0.0024510 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024510 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024510 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024510 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024510 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024510 k( 92) = ( 0.5000000 0.2258065 0.7258064), wk = 0.0024510 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024510 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024510 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024510 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024510 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024510 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024510 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024510 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024510 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024510 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024510 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024510 k( 104) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0024510 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024510 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024510 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024510 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024510 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024510 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024510 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024510 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024510 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024510 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024510 k( 115) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024510 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024510 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024510 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024510 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024510 k( 120) = ( 0.3692308 0.3692308 0.7384615), wk = 0.0024510 k( 121) = ( 0.3634615 0.3634615 0.7269231), wk = 0.0024510 k( 122) = ( 0.3576923 0.3576923 0.7153846), wk = 0.0024510 k( 123) = ( 0.3519231 0.3519231 0.7038461), wk = 0.0024510 k( 124) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0024510 k( 125) = ( 0.3403846 0.3403846 0.6807692), wk = 0.0024510 k( 126) = ( 0.3346154 0.3346154 0.6692308), wk = 0.0024510 k( 127) = ( 0.3288462 0.3288462 0.6576923), wk = 0.0024510 k( 128) = ( 0.3230769 0.3230769 0.6461539), wk = 0.0024510 k( 129) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0024510 k( 130) = ( 0.3115385 0.3115385 0.6230769), wk = 0.0024510 k( 131) = ( 0.3057692 0.3057692 0.6115385), wk = 0.0024510 k( 132) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0024510 k( 133) = ( 0.2942308 0.2942308 0.5884615), wk = 0.0024510 k( 134) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0024510 k( 135) = ( 0.2826923 0.2826923 0.5653846), wk = 0.0024510 k( 136) = ( 0.2769231 0.2769231 0.5538462), wk = 0.0024510 k( 137) = ( 0.2711538 0.2711538 0.5423077), wk = 0.0024510 k( 138) = ( 0.2653846 0.2653846 0.5307692), wk = 0.0024510 k( 139) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0024510 k( 140) = ( 0.2538461 0.2538461 0.5076923), wk = 0.0024510 k( 141) = ( 0.2480769 0.2480769 0.4961539), wk = 0.0024510 k( 142) = ( 0.2423077 0.2423077 0.4846154), wk = 0.0024510 k( 143) = ( 0.2365385 0.2365385 0.4730769), wk = 0.0024510 k( 144) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0024510 k( 145) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0024510 k( 146) = ( 0.2192308 0.2192308 0.4384615), wk = 0.0024510 k( 147) = ( 0.2134615 0.2134615 0.4269231), wk = 0.0024510 k( 148) = ( 0.2076923 0.2076923 0.4153846), wk = 0.0024510 k( 149) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0024510 k( 150) = ( 0.1961538 0.1961538 0.3923077), wk = 0.0024510 k( 151) = ( 0.1903846 0.1903846 0.3807692), wk = 0.0024510 k( 152) = ( 0.1846154 0.1846154 0.3692308), wk = 0.0024510 k( 153) = ( 0.1788462 0.1788462 0.3576923), wk = 0.0024510 k( 154) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0024510 k( 155) = ( 0.1673077 0.1673077 0.3346154), wk = 0.0024510 k( 156) = ( 0.1615385 0.1615385 0.3230769), wk = 0.0024510 k( 157) = ( 0.1557692 0.1557692 0.3115385), wk = 0.0024510 k( 158) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0024510 k( 159) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0024510 k( 160) = ( 0.1384615 0.1384615 0.2769231), wk = 0.0024510 k( 161) = ( 0.1326923 0.1326923 0.2653846), wk = 0.0024510 k( 162) = ( 0.1269231 0.1269231 0.2538461), wk = 0.0024510 k( 163) = ( 0.1211538 0.1211538 0.2423077), wk = 0.0024510 k( 164) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0024510 k( 165) = ( 0.1096154 0.1096154 0.2192308), wk = 0.0024510 k( 166) = ( 0.1038461 0.1038462 0.2076923), wk = 0.0024510 k( 167) = ( 0.0980769 0.0980769 0.1961538), wk = 0.0024510 k( 168) = ( 0.0923077 0.0923077 0.1846154), wk = 0.0024510 k( 169) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0024510 k( 170) = ( 0.0807692 0.0807692 0.1615385), wk = 0.0024510 k( 171) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0024510 k( 172) = ( 0.0692308 0.0692308 0.1384615), wk = 0.0024510 k( 173) = ( 0.0634615 0.0634615 0.1269231), wk = 0.0024510 k( 174) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0024510 k( 175) = ( 0.0519231 0.0519231 0.1038461), wk = 0.0024510 k( 176) = ( 0.0461539 0.0461539 0.0923077), wk = 0.0024510 k( 177) = ( 0.0403846 0.0403846 0.0807692), wk = 0.0024510 k( 178) = ( 0.0346154 0.0346154 0.0692308), wk = 0.0024510 k( 179) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0024510 k( 180) = ( 0.0230769 0.0230769 0.0461538), wk = 0.0024510 k( 181) = ( 0.0173077 0.0173077 0.0346154), wk = 0.0024510 k( 182) = ( 0.0115385 0.0115385 0.0230769), wk = 0.0024510 k( 183) = ( 0.0057692 0.0057692 0.0115385), wk = 0.0024510 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 186) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0024510 k( 187) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0024510 k( 188) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0024510 k( 189) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0024510 k( 190) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0024510 k( 191) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0024510 k( 192) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0024510 k( 193) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0024510 k( 194) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0024510 k( 195) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0024510 k( 196) = ( 0.1018518 0.1018518 0.1018518), wk = 0.0024510 k( 197) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0024510 k( 198) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0024510 k( 199) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0024510 k( 200) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0024510 k( 201) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0024510 k( 202) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0024510 k( 203) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024510 k( 204) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0024510 k( 205) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0024510 k( 206) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0024510 k( 207) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0024510 k( 208) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0024510 k( 209) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0024510 k( 210) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0024510 k( 211) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0024510 k( 212) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024510 k( 213) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0024510 k( 214) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0024510 k( 215) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0024510 k( 216) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0024510 k( 217) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0024510 k( 218) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0024510 k( 219) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0024510 k( 220) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0024510 k( 221) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024510 k( 222) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0024510 k( 223) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0024510 k( 224) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0024510 k( 225) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0024510 k( 226) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0024510 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0024510 k( 228) = ( 0.3981481 0.3981481 0.3981481), wk = 0.0024510 k( 229) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0024510 k( 230) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0024510 k( 231) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0024510 k( 232) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0024510 k( 233) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0024510 k( 234) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0024510 k( 235) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0024510 k( 236) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0024510 k( 237) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0024510 k( 238) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0024510 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 241) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024510 k( 242) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024510 k( 243) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024510 k( 244) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024510 k( 245) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024510 k( 246) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024510 k( 247) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024510 k( 248) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024510 k( 249) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024510 k( 250) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024510 k( 251) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024510 k( 252) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024510 k( 253) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024510 k( 254) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024510 k( 255) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024510 k( 256) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024510 k( 257) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024510 k( 258) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024510 k( 259) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024510 k( 260) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024510 k( 261) = ( 0.5690789 0.3618421 0.5690789), wk = 0.0024510 k( 262) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024510 k( 263) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024510 k( 264) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024510 k( 265) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024510 k( 266) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024510 k( 267) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024510 k( 268) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024510 k( 269) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024510 k( 270) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024510 k( 271) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024510 k( 272) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024510 k( 273) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024510 k( 274) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024510 k( 275) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024510 k( 276) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0024510 k( 277) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024510 k( 278) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024510 k( 279) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024510 k( 280) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024510 k( 281) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024510 k( 282) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024510 k( 283) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024510 k( 284) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024510 k( 285) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024510 k( 286) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024510 k( 287) = ( 0.5795455 0.2500000 0.6704545), wk = 0.0024510 k( 288) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024510 k( 289) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024510 k( 290) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024510 k( 291) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024510 k( 292) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024510 k( 293) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024510 k( 294) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024510 k( 295) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024510 k( 296) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024510 k( 297) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024510 k( 298) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0024510 k( 299) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024510 k( 300) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024510 k( 301) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024510 k( 302) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024510 k( 303) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024510 k( 304) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024510 k( 305) = ( 0.5000000 0.2670455 0.7329545), wk = 0.0024510 k( 306) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024510 k( 307) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024510 k( 308) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024510 k( 309) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024510 k( 310) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0024510 k( 311) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024510 k( 312) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024510 k( 313) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024510 k( 314) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024510 k( 315) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024510 k( 316) = ( 0.5000000 0.3295455 0.6704545), wk = 0.0024510 k( 317) = ( 0.5000000 0.3352273 0.6647727), wk = 0.0024510 k( 318) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0024510 k( 319) = ( 0.5000000 0.3465909 0.6534091), wk = 0.0024510 k( 320) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0024510 k( 321) = ( 0.5000000 0.3579545 0.6420455), wk = 0.0024510 k( 322) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0024510 k( 323) = ( 0.5000000 0.3693182 0.6306818), wk = 0.0024510 k( 324) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0024510 k( 325) = ( 0.5000000 0.3806818 0.6193182), wk = 0.0024510 k( 326) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0024510 k( 327) = ( 0.5000000 0.3920455 0.6079545), wk = 0.0024510 k( 328) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0024510 k( 329) = ( 0.5000000 0.4034091 0.5965909), wk = 0.0024510 k( 330) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0024510 k( 331) = ( 0.5000000 0.4147727 0.5852273), wk = 0.0024510 k( 332) = ( 0.5000000 0.4204545 0.5795455), wk = 0.0024510 k( 333) = ( 0.5000000 0.4261364 0.5738636), wk = 0.0024510 k( 334) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0024510 k( 335) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0024510 k( 336) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0024510 k( 337) = ( 0.5000000 0.4488636 0.5511364), wk = 0.0024510 k( 338) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0024510 k( 339) = ( 0.5000000 0.4602273 0.5397727), wk = 0.0024510 k( 340) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0024510 k( 341) = ( 0.5000000 0.4715909 0.5284091), wk = 0.0024510 k( 342) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0024510 k( 343) = ( 0.5000000 0.4829545 0.5170455), wk = 0.0024510 k( 344) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0024510 k( 345) = ( 0.5000000 0.4943182 0.5056818), wk = 0.0024510 k( 346) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 347) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 348) = ( 0.4967105 0.4967105 0.5065789), wk = 0.0024510 k( 349) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024510 k( 350) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024510 k( 351) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024510 k( 352) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024510 k( 353) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024510 k( 354) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024510 k( 355) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024510 k( 356) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024510 k( 357) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024510 k( 358) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024510 k( 359) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024510 k( 360) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024510 k( 361) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024510 k( 362) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024510 k( 363) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024510 k( 364) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024510 k( 365) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0024510 k( 366) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024510 k( 367) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0024510 k( 368) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024510 k( 369) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024510 k( 370) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024510 k( 371) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024510 k( 372) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024510 k( 373) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024510 k( 374) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024510 k( 375) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024510 k( 376) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024510 k( 377) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024510 k( 378) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024510 k( 379) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024510 k( 380) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024510 k( 381) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024510 k( 382) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024510 k( 383) = ( 0.3815789 0.3815789 0.7368421), wk = 0.0024510 k( 384) = ( 0.3782895 0.3782895 0.7434210), wk = 0.0024510 k( 385) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024510 k( 386) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024510 k( 387) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024510 k( 388) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024510 k( 389) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0024510 k( 390) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0024510 k( 391) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024510 k( 392) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024510 k( 393) = ( 0.5852273 0.1704546 0.5852273), wk = 0.0024510 k( 394) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024510 k( 395) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024510 k( 396) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024510 k( 397) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024510 k( 398) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024510 k( 399) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024510 k( 400) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0024510 k( 401) = ( 0.5397727 0.0795455 0.5397727), wk = 0.0024510 k( 402) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024510 k( 403) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024510 k( 404) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0024510 k( 405) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024510 k( 406) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024510 k( 407) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024510 k( 408) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 Dense grid: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 228, 18) NL pseudopotentials 0.08 Mb ( 114, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 228, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./LiCl.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.5 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 4.0 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.3 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.7 secs Computing kpt #: 23 total cpu time spent up to now is 4.8 secs Computing kpt #: 24 total cpu time spent up to now is 4.9 secs Computing kpt #: 25 total cpu time spent up to now is 5.1 secs Computing kpt #: 26 total cpu time spent up to now is 5.2 secs Computing kpt #: 27 total cpu time spent up to now is 5.3 secs Computing kpt #: 28 total cpu time spent up to now is 5.5 secs Computing kpt #: 29 total cpu time spent up to now is 5.6 secs Computing kpt #: 30 total cpu time spent up to now is 5.7 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.2 secs Computing kpt #: 35 total cpu time spent up to now is 6.3 secs Computing kpt #: 36 total cpu time spent up to now is 6.5 secs Computing kpt #: 37 total cpu time spent up to now is 6.6 secs Computing kpt #: 38 total cpu time spent up to now is 6.8 secs Computing kpt #: 39 total cpu time spent up to now is 6.9 secs Computing kpt #: 40 total cpu time spent up to now is 7.0 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.5 secs Computing kpt #: 44 total cpu time spent up to now is 7.7 secs Computing kpt #: 45 total cpu time spent up to now is 7.8 secs Computing kpt #: 46 total cpu time spent up to now is 8.0 secs Computing kpt #: 47 total cpu time spent up to now is 8.1 secs Computing kpt #: 48 total cpu time spent up to now is 8.3 secs Computing kpt #: 49 total cpu time spent up to now is 8.4 secs Computing kpt #: 50 total cpu time spent up to now is 8.6 secs Computing kpt #: 51 total cpu time spent up to now is 8.8 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.1 secs Computing kpt #: 54 total cpu time spent up to now is 9.2 secs Computing kpt #: 55 total cpu time spent up to now is 9.4 secs Computing kpt #: 56 total cpu time spent up to now is 9.5 secs Computing kpt #: 57 total cpu time spent up to now is 9.7 secs Computing kpt #: 58 total cpu time spent up to now is 9.9 secs Computing kpt #: 59 total cpu time spent up to now is 10.0 secs Computing kpt #: 60 total cpu time spent up to now is 10.1 secs Computing kpt #: 61 total cpu time spent up to now is 10.3 secs Computing kpt #: 62 total cpu time spent up to now is 10.4 secs Computing kpt #: 63 total cpu time spent up to now is 10.5 secs Computing kpt #: 64 total cpu time spent up to now is 10.7 secs Computing kpt #: 65 total cpu time spent up to now is 10.8 secs Computing kpt #: 66 total cpu time spent up to now is 10.9 secs Computing kpt #: 67 total cpu time spent up to now is 11.0 secs Computing kpt #: 68 total cpu time spent up to now is 11.2 secs Computing kpt #: 69 total cpu time spent up to now is 11.3 secs Computing kpt #: 70 total cpu time spent up to now is 11.4 secs Computing kpt #: 71 total cpu time spent up to now is 11.5 secs Computing kpt #: 72 total cpu time spent up to now is 11.6 secs Computing kpt #: 73 total cpu time spent up to now is 11.7 secs Computing kpt #: 74 total cpu time spent up to now is 11.8 secs Computing kpt #: 75 total cpu time spent up to now is 12.0 secs Computing kpt #: 76 total cpu time spent up to now is 12.1 secs Computing kpt #: 77 total cpu time spent up to now is 12.2 secs Computing kpt #: 78 total cpu time spent up to now is 12.3 secs Computing kpt #: 79 total cpu time spent up to now is 12.4 secs Computing kpt #: 80 total cpu time spent up to now is 12.5 secs Computing kpt #: 81 total cpu time spent up to now is 12.6 secs Computing kpt #: 82 total cpu time spent up to now is 12.7 secs Computing kpt #: 83 total cpu time spent up to now is 12.8 secs Computing kpt #: 84 total cpu time spent up to now is 12.9 secs Computing kpt #: 85 total cpu time spent up to now is 13.0 secs Computing kpt #: 86 total cpu time spent up to now is 13.1 secs Computing kpt #: 87 total cpu time spent up to now is 13.2 secs Computing kpt #: 88 total cpu time spent up to now is 13.3 secs Computing kpt #: 89 total cpu time spent up to now is 13.4 secs Computing kpt #: 90 total cpu time spent up to now is 13.5 secs Computing kpt #: 91 total cpu time spent up to now is 13.6 secs Computing kpt #: 92 total cpu time spent up to now is 13.7 secs Computing kpt #: 93 total cpu time spent up to now is 13.8 secs Computing kpt #: 94 total cpu time spent up to now is 14.0 secs Computing kpt #: 95 total cpu time spent up to now is 14.1 secs Computing kpt #: 96 total cpu time spent up to now is 14.2 secs Computing kpt #: 97 total cpu time spent up to now is 14.3 secs Computing kpt #: 98 total cpu time spent up to now is 14.4 secs Computing kpt #: 99 total cpu time spent up to now is 14.5 secs Computing kpt #: 100 total cpu time spent up to now is 14.6 secs Computing kpt #: 101 total cpu time spent up to now is 14.7 secs Computing kpt #: 102 total cpu time spent up to now is 14.8 secs Computing kpt #: 103 total cpu time spent up to now is 14.9 secs Computing kpt #: 104 total cpu time spent up to now is 15.0 secs Computing kpt #: 105 total cpu time spent up to now is 15.1 secs Computing kpt #: 106 total cpu time spent up to now is 15.2 secs Computing kpt #: 107 total cpu time spent up to now is 15.3 secs Computing kpt #: 108 total cpu time spent up to now is 15.4 secs Computing kpt #: 109 total cpu time spent up to now is 15.5 secs Computing kpt #: 110 total cpu time spent up to now is 15.7 secs Computing kpt #: 111 total cpu time spent up to now is 15.8 secs Computing kpt #: 112 total cpu time spent up to now is 15.9 secs Computing kpt #: 113 total cpu time spent up to now is 16.0 secs Computing kpt #: 114 total cpu time spent up to now is 16.1 secs Computing kpt #: 115 total cpu time spent up to now is 16.2 secs Computing kpt #: 116 total cpu time spent up to now is 16.3 secs Computing kpt #: 117 total cpu time spent up to now is 16.4 secs Computing kpt #: 118 total cpu time spent up to now is 16.5 secs Computing kpt #: 119 total cpu time spent up to now is 16.6 secs Computing kpt #: 120 total cpu time spent up to now is 16.8 secs Computing kpt #: 121 total cpu time spent up to now is 16.9 secs Computing kpt #: 122 total cpu time spent up to now is 17.0 secs Computing kpt #: 123 total cpu time spent up to now is 17.1 secs Computing kpt #: 124 total cpu time spent up to now is 17.2 secs Computing kpt #: 125 total cpu time spent up to now is 17.3 secs Computing kpt #: 126 total cpu time spent up to now is 17.4 secs Computing kpt #: 127 total cpu time spent up to now is 17.5 secs Computing kpt #: 128 total cpu time spent up to now is 17.6 secs Computing kpt #: 129 total cpu time spent up to now is 17.7 secs Computing kpt #: 130 total cpu time spent up to now is 17.8 secs Computing kpt #: 131 total cpu time spent up to now is 17.9 secs Computing kpt #: 132 total cpu time spent up to now is 18.1 secs Computing kpt #: 133 total cpu time spent up to now is 18.2 secs Computing kpt #: 134 total cpu time spent up to now is 18.3 secs Computing kpt #: 135 total cpu time spent up to now is 18.4 secs Computing kpt #: 136 total cpu time spent up to now is 18.5 secs Computing kpt #: 137 total cpu time spent up to now is 18.6 secs Computing kpt #: 138 total cpu time spent up to now is 18.7 secs Computing kpt #: 139 total cpu time spent up to now is 18.8 secs Computing kpt #: 140 total cpu time spent up to now is 18.9 secs Computing kpt #: 141 total cpu time spent up to now is 19.0 secs Computing kpt #: 142 total cpu time spent up to now is 19.1 secs Computing kpt #: 143 total cpu time spent up to now is 19.2 secs Computing kpt #: 144 total cpu time spent up to now is 19.3 secs Computing kpt #: 145 total cpu time spent up to now is 19.4 secs Computing kpt #: 146 total cpu time spent up to now is 19.5 secs Computing kpt #: 147 total cpu time spent up to now is 19.6 secs Computing kpt #: 148 total cpu time spent up to now is 19.7 secs Computing kpt #: 149 total cpu time spent up to now is 19.8 secs Computing kpt #: 150 total cpu time spent up to now is 19.9 secs Computing kpt #: 151 total cpu time spent up to now is 20.0 secs Computing kpt #: 152 total cpu time spent up to now is 20.1 secs Computing kpt #: 153 total cpu time spent up to now is 20.2 secs Computing kpt #: 154 total cpu time spent up to now is 20.3 secs Computing kpt #: 155 total cpu time spent up to now is 20.4 secs Computing kpt #: 156 total cpu time spent up to now is 20.5 secs Computing kpt #: 157 total cpu time spent up to now is 20.6 secs Computing kpt #: 158 total cpu time spent up to now is 20.7 secs Computing kpt #: 159 total cpu time spent up to now is 20.9 secs Computing kpt #: 160 total cpu time spent up to now is 21.0 secs Computing kpt #: 161 total cpu time spent up to now is 21.1 secs Computing kpt #: 162 total cpu time spent up to now is 21.2 secs Computing kpt #: 163 total cpu time spent up to now is 21.3 secs Computing kpt #: 164 total cpu time spent up to now is 21.4 secs Computing kpt #: 165 total cpu time spent up to now is 21.6 secs Computing kpt #: 166 total cpu time spent up to now is 21.7 secs Computing kpt #: 167 total cpu time spent up to now is 21.8 secs Computing kpt #: 168 total cpu time spent up to now is 21.9 secs Computing kpt #: 169 total cpu time spent up to now is 22.1 secs Computing kpt #: 170 total cpu time spent up to now is 22.2 secs Computing kpt #: 171 total cpu time spent up to now is 22.4 secs Computing kpt #: 172 total cpu time spent up to now is 22.5 secs Computing kpt #: 173 total cpu time spent up to now is 22.7 secs Computing kpt #: 174 total cpu time spent up to now is 22.8 secs Computing kpt #: 175 total cpu time spent up to now is 23.0 secs Computing kpt #: 176 total cpu time spent up to now is 23.1 secs Computing kpt #: 177 total cpu time spent up to now is 23.3 secs Computing kpt #: 178 total cpu time spent up to now is 23.4 secs Computing kpt #: 179 total cpu time spent up to now is 23.5 secs Computing kpt #: 180 total cpu time spent up to now is 23.7 secs Computing kpt #: 181 total cpu time spent up to now is 23.8 secs Computing kpt #: 182 total cpu time spent up to now is 24.0 secs Computing kpt #: 183 total cpu time spent up to now is 24.1 secs Computing kpt #: 184 total cpu time spent up to now is 24.2 secs Computing kpt #: 185 total cpu time spent up to now is 24.4 secs Computing kpt #: 186 total cpu time spent up to now is 24.5 secs Computing kpt #: 187 total cpu time spent up to now is 24.6 secs Computing kpt #: 188 total cpu time spent up to now is 24.8 secs Computing kpt #: 189 total cpu time spent up to now is 24.9 secs Computing kpt #: 190 total cpu time spent up to now is 25.1 secs Computing kpt #: 191 total cpu time spent up to now is 25.2 secs Computing kpt #: 192 total cpu time spent up to now is 25.4 secs Computing kpt #: 193 total cpu time spent up to now is 25.5 secs Computing kpt #: 194 total cpu time spent up to now is 25.6 secs Computing kpt #: 195 total cpu time spent up to now is 25.8 secs Computing kpt #: 196 total cpu time spent up to now is 25.9 secs Computing kpt #: 197 total cpu time spent up to now is 26.0 secs Computing kpt #: 198 total cpu time spent up to now is 26.2 secs Computing kpt #: 199 total cpu time spent up to now is 26.3 secs Computing kpt #: 200 total cpu time spent up to now is 26.4 secs Computing kpt #: 201 total cpu time spent up to now is 26.6 secs Computing kpt #: 202 total cpu time spent up to now is 26.7 secs Computing kpt #: 203 total cpu time spent up to now is 26.8 secs Computing kpt #: 204 total cpu time spent up to now is 27.0 secs Computing kpt #: 205 total cpu time spent up to now is 27.1 secs Computing kpt #: 206 total cpu time spent up to now is 27.2 secs Computing kpt #: 207 total cpu time spent up to now is 27.3 secs Computing kpt #: 208 total cpu time spent up to now is 27.4 secs Computing kpt #: 209 total cpu time spent up to now is 27.5 secs Computing kpt #: 210 total cpu time spent up to now is 27.7 secs Computing kpt #: 211 total cpu time spent up to now is 27.8 secs Computing kpt #: 212 total cpu time spent up to now is 27.9 secs Computing kpt #: 213 total cpu time spent up to now is 28.0 secs Computing kpt #: 214 total cpu time spent up to now is 28.1 secs Computing kpt #: 215 total cpu time spent up to now is 28.2 secs Computing kpt #: 216 total cpu time spent up to now is 28.3 secs Computing kpt #: 217 total cpu time spent up to now is 28.4 secs Computing kpt #: 218 total cpu time spent up to now is 28.5 secs Computing kpt #: 219 total cpu time spent up to now is 28.6 secs Computing kpt #: 220 total cpu time spent up to now is 28.7 secs Computing kpt #: 221 total cpu time spent up to now is 28.8 secs Computing kpt #: 222 total cpu time spent up to now is 29.0 secs Computing kpt #: 223 total cpu time spent up to now is 29.1 secs Computing kpt #: 224 total cpu time spent up to now is 29.2 secs Computing kpt #: 225 total cpu time spent up to now is 29.3 secs Computing kpt #: 226 total cpu time spent up to now is 29.4 secs Computing kpt #: 227 total cpu time spent up to now is 29.5 secs Computing kpt #: 228 total cpu time spent up to now is 29.6 secs Computing kpt #: 229 total cpu time spent up to now is 29.7 secs Computing kpt #: 230 total cpu time spent up to now is 29.8 secs Computing kpt #: 231 total cpu time spent up to now is 29.9 secs Computing kpt #: 232 total cpu time spent up to now is 30.0 secs Computing kpt #: 233 total cpu time spent up to now is 30.1 secs Computing kpt #: 234 total cpu time spent up to now is 30.2 secs Computing kpt #: 235 total cpu time spent up to now is 30.3 secs Computing kpt #: 236 total cpu time spent up to now is 30.4 secs Computing kpt #: 237 total cpu time spent up to now is 30.5 secs Computing kpt #: 238 total cpu time spent up to now is 30.6 secs Computing kpt #: 239 total cpu time spent up to now is 30.7 secs Computing kpt #: 240 total cpu time spent up to now is 30.8 secs Computing kpt #: 241 total cpu time spent up to now is 30.9 secs Computing kpt #: 242 total cpu time spent up to now is 31.0 secs Computing kpt #: 243 total cpu time spent up to now is 31.1 secs Computing kpt #: 244 total cpu time spent up to now is 31.2 secs Computing kpt #: 245 total cpu time spent up to now is 31.3 secs Computing kpt #: 246 total cpu time spent up to now is 31.4 secs Computing kpt #: 247 total cpu time spent up to now is 31.5 secs Computing kpt #: 248 total cpu time spent up to now is 31.6 secs Computing kpt #: 249 total cpu time spent up to now is 31.7 secs Computing kpt #: 250 total cpu time spent up to now is 31.8 secs Computing kpt #: 251 total cpu time spent up to now is 31.9 secs Computing kpt #: 252 total cpu time spent up to now is 32.0 secs Computing kpt #: 253 total cpu time spent up to now is 32.1 secs Computing kpt #: 254 total cpu time spent up to now is 32.2 secs Computing kpt #: 255 total cpu time spent up to now is 32.3 secs Computing kpt #: 256 total cpu time spent up to now is 32.4 secs Computing kpt #: 257 total cpu time spent up to now is 32.5 secs Computing kpt #: 258 total cpu time spent up to now is 32.6 secs Computing kpt #: 259 total cpu time spent up to now is 32.7 secs Computing kpt #: 260 total cpu time spent up to now is 32.9 secs Computing kpt #: 261 total cpu time spent up to now is 33.0 secs Computing kpt #: 262 total cpu time spent up to now is 33.1 secs Computing kpt #: 263 total cpu time spent up to now is 33.2 secs Computing kpt #: 264 total cpu time spent up to now is 33.3 secs Computing kpt #: 265 total cpu time spent up to now is 33.4 secs Computing kpt #: 266 total cpu time spent up to now is 33.5 secs Computing kpt #: 267 total cpu time spent up to now is 33.6 secs Computing kpt #: 268 total cpu time spent up to now is 33.7 secs Computing kpt #: 269 total cpu time spent up to now is 33.8 secs Computing kpt #: 270 total cpu time spent up to now is 33.9 secs Computing kpt #: 271 total cpu time spent up to now is 34.0 secs Computing kpt #: 272 total cpu time spent up to now is 34.5 secs Computing kpt #: 273 total cpu time spent up to now is 34.6 secs Computing kpt #: 274 total cpu time spent up to now is 34.7 secs Computing kpt #: 275 total cpu time spent up to now is 34.8 secs Computing kpt #: 276 total cpu time spent up to now is 34.9 secs Computing kpt #: 277 total cpu time spent up to now is 35.0 secs Computing kpt #: 278 total cpu time spent up to now is 35.1 secs Computing kpt #: 279 total cpu time spent up to now is 35.3 secs Computing kpt #: 280 total cpu time spent up to now is 35.4 secs Computing kpt #: 281 total cpu time spent up to now is 35.5 secs Computing kpt #: 282 total cpu time spent up to now is 35.6 secs Computing kpt #: 283 total cpu time spent up to now is 35.7 secs Computing kpt #: 284 total cpu time spent up to now is 35.8 secs Computing kpt #: 285 total cpu time spent up to now is 35.9 secs Computing kpt #: 286 total cpu time spent up to now is 36.0 secs Computing kpt #: 287 total cpu time spent up to now is 36.1 secs Computing kpt #: 288 total cpu time spent up to now is 36.2 secs Computing kpt #: 289 total cpu time spent up to now is 36.4 secs Computing kpt #: 290 total cpu time spent up to now is 36.5 secs Computing kpt #: 291 total cpu time spent up to now is 36.6 secs Computing kpt #: 292 total cpu time spent up to now is 36.7 secs Computing kpt #: 293 total cpu time spent up to now is 36.8 secs Computing kpt #: 294 total cpu time spent up to now is 36.9 secs Computing kpt #: 295 total cpu time spent up to now is 37.0 secs Computing kpt #: 296 total cpu time spent up to now is 37.1 secs Computing kpt #: 297 total cpu time spent up to now is 37.2 secs Computing kpt #: 298 total cpu time spent up to now is 37.3 secs Computing kpt #: 299 total cpu time spent up to now is 37.4 secs Computing kpt #: 300 total cpu time spent up to now is 37.5 secs Computing kpt #: 301 total cpu time spent up to now is 37.6 secs Computing kpt #: 302 total cpu time spent up to now is 37.7 secs Computing kpt #: 303 total cpu time spent up to now is 37.8 secs Computing kpt #: 304 total cpu time spent up to now is 37.9 secs Computing kpt #: 305 total cpu time spent up to now is 38.0 secs Computing kpt #: 306 total cpu time spent up to now is 38.1 secs Computing kpt #: 307 total cpu time spent up to now is 38.3 secs Computing kpt #: 308 total cpu time spent up to now is 38.4 secs Computing kpt #: 309 total cpu time spent up to now is 38.5 secs Computing kpt #: 310 total cpu time spent up to now is 38.6 secs Computing kpt #: 311 total cpu time spent up to now is 38.7 secs Computing kpt #: 312 total cpu time spent up to now is 38.8 secs Computing kpt #: 313 total cpu time spent up to now is 38.9 secs Computing kpt #: 314 total cpu time spent up to now is 39.0 secs Computing kpt #: 315 total cpu time spent up to now is 39.1 secs Computing kpt #: 316 total cpu time spent up to now is 39.2 secs Computing kpt #: 317 total cpu time spent up to now is 39.3 secs Computing kpt #: 318 total cpu time spent up to now is 39.5 secs Computing kpt #: 319 total cpu time spent up to now is 39.6 secs Computing kpt #: 320 total cpu time spent up to now is 39.7 secs Computing kpt #: 321 total cpu time spent up to now is 39.8 secs Computing kpt #: 322 total cpu time spent up to now is 39.9 secs Computing kpt #: 323 total cpu time spent up to now is 40.0 secs Computing kpt #: 324 total cpu time spent up to now is 40.1 secs Computing kpt #: 325 total cpu time spent up to now is 40.2 secs Computing kpt #: 326 total cpu time spent up to now is 40.3 secs Computing kpt #: 327 total cpu time spent up to now is 40.4 secs Computing kpt #: 328 total cpu time spent up to now is 40.5 secs Computing kpt #: 329 total cpu time spent up to now is 40.6 secs Computing kpt #: 330 total cpu time spent up to now is 40.7 secs Computing kpt #: 331 total cpu time spent up to now is 40.9 secs Computing kpt #: 332 total cpu time spent up to now is 41.0 secs Computing kpt #: 333 total cpu time spent up to now is 41.1 secs Computing kpt #: 334 total cpu time spent up to now is 41.2 secs Computing kpt #: 335 total cpu time spent up to now is 41.3 secs Computing kpt #: 336 total cpu time spent up to now is 41.4 secs Computing kpt #: 337 total cpu time spent up to now is 41.5 secs Computing kpt #: 338 total cpu time spent up to now is 41.6 secs Computing kpt #: 339 total cpu time spent up to now is 41.7 secs Computing kpt #: 340 total cpu time spent up to now is 41.8 secs Computing kpt #: 341 total cpu time spent up to now is 41.9 secs Computing kpt #: 342 total cpu time spent up to now is 42.0 secs Computing kpt #: 343 total cpu time spent up to now is 42.1 secs Computing kpt #: 344 total cpu time spent up to now is 42.2 secs Computing kpt #: 345 total cpu time spent up to now is 42.3 secs Computing kpt #: 346 total cpu time spent up to now is 42.4 secs Computing kpt #: 347 total cpu time spent up to now is 42.5 secs Computing kpt #: 348 total cpu time spent up to now is 42.6 secs Computing kpt #: 349 total cpu time spent up to now is 42.7 secs Computing kpt #: 350 total cpu time spent up to now is 42.8 secs Computing kpt #: 351 total cpu time spent up to now is 42.9 secs Computing kpt #: 352 total cpu time spent up to now is 43.0 secs Computing kpt #: 353 total cpu time spent up to now is 43.1 secs Computing kpt #: 354 total cpu time spent up to now is 43.2 secs Computing kpt #: 355 total cpu time spent up to now is 43.3 secs Computing kpt #: 356 total cpu time spent up to now is 43.4 secs Computing kpt #: 357 total cpu time spent up to now is 43.5 secs Computing kpt #: 358 total cpu time spent up to now is 43.6 secs Computing kpt #: 359 total cpu time spent up to now is 43.8 secs Computing kpt #: 360 total cpu time spent up to now is 43.9 secs Computing kpt #: 361 total cpu time spent up to now is 44.0 secs Computing kpt #: 362 total cpu time spent up to now is 44.1 secs Computing kpt #: 363 total cpu time spent up to now is 44.2 secs Computing kpt #: 364 total cpu time spent up to now is 44.3 secs Computing kpt #: 365 total cpu time spent up to now is 44.4 secs Computing kpt #: 366 total cpu time spent up to now is 44.5 secs Computing kpt #: 367 total cpu time spent up to now is 44.6 secs Computing kpt #: 368 total cpu time spent up to now is 44.7 secs Computing kpt #: 369 total cpu time spent up to now is 44.8 secs Computing kpt #: 370 total cpu time spent up to now is 44.9 secs Computing kpt #: 371 total cpu time spent up to now is 45.0 secs Computing kpt #: 372 total cpu time spent up to now is 45.1 secs Computing kpt #: 373 total cpu time spent up to now is 45.2 secs Computing kpt #: 374 total cpu time spent up to now is 45.4 secs Computing kpt #: 375 total cpu time spent up to now is 45.5 secs Computing kpt #: 376 total cpu time spent up to now is 45.6 secs Computing kpt #: 377 total cpu time spent up to now is 45.7 secs Computing kpt #: 378 total cpu time spent up to now is 45.8 secs Computing kpt #: 379 total cpu time spent up to now is 45.9 secs Computing kpt #: 380 total cpu time spent up to now is 46.0 secs Computing kpt #: 381 total cpu time spent up to now is 46.1 secs Computing kpt #: 382 total cpu time spent up to now is 46.2 secs Computing kpt #: 383 total cpu time spent up to now is 46.3 secs Computing kpt #: 384 total cpu time spent up to now is 46.4 secs Computing kpt #: 385 total cpu time spent up to now is 46.6 secs Computing kpt #: 386 total cpu time spent up to now is 46.7 secs Computing kpt #: 387 total cpu time spent up to now is 46.8 secs Computing kpt #: 388 total cpu time spent up to now is 46.9 secs Computing kpt #: 389 total cpu time spent up to now is 47.0 secs Computing kpt #: 390 total cpu time spent up to now is 47.1 secs Computing kpt #: 391 total cpu time spent up to now is 47.2 secs Computing kpt #: 392 total cpu time spent up to now is 47.3 secs Computing kpt #: 393 total cpu time spent up to now is 47.4 secs Computing kpt #: 394 total cpu time spent up to now is 47.5 secs Computing kpt #: 395 total cpu time spent up to now is 47.7 secs Computing kpt #: 396 total cpu time spent up to now is 47.8 secs Computing kpt #: 397 total cpu time spent up to now is 47.9 secs Computing kpt #: 398 total cpu time spent up to now is 48.0 secs Computing kpt #: 399 total cpu time spent up to now is 48.1 secs Computing kpt #: 400 total cpu time spent up to now is 48.2 secs Computing kpt #: 401 total cpu time spent up to now is 48.4 secs Computing kpt #: 402 total cpu time spent up to now is 48.5 secs Computing kpt #: 403 total cpu time spent up to now is 48.6 secs Computing kpt #: 404 total cpu time spent up to now is 48.7 secs Computing kpt #: 405 total cpu time spent up to now is 48.9 secs Computing kpt #: 406 total cpu time spent up to now is 49.0 secs Computing kpt #: 407 total cpu time spent up to now is 49.1 secs Computing kpt #: 408 total cpu time spent up to now is 49.2 secs ethr = 1.00E-07, avg # of iterations = 12.5 total cpu time spent up to now is 49.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7533 -11.7533 1.5533 1.5533 1.6867 1.6867 1.6867 1.6867 7.9641 7.9641 13.4350 13.4350 13.4350 13.4350 13.4365 13.4365 k = 0.0081-0.0047 0.0066 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7528 -11.7528 1.5521 1.5521 1.6850 1.6850 1.6859 1.6859 7.9673 7.9673 13.4301 13.4301 13.4353 13.4353 13.4364 13.4364 k = 0.0161-0.0093 0.0132 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7515 -11.7515 1.5483 1.5483 1.6798 1.6798 1.6834 1.6834 7.9768 7.9768 13.4143 13.4143 13.4360 13.4360 13.4372 13.4372 k = 0.0242-0.0140 0.0198 ( 4003 PWs) bands (ev): -41.8486 -41.8486 -11.7494 -11.7494 1.5419 1.5419 1.6714 1.6714 1.6793 1.6793 7.9926 7.9926 13.3883 13.3883 13.4373 13.4373 13.4386 13.4386 k = 0.0323-0.0186 0.0263 ( 3999 PWs) bands (ev): -41.8486 -41.8486 -11.7463 -11.7463 1.5327 1.5327 1.6599 1.6599 1.6736 1.6736 8.0147 8.0147 13.3525 13.3525 13.4391 13.4391 13.4407 13.4407 k = 0.0403-0.0233 0.0329 ( 3987 PWs) bands (ev): -41.8486 -41.8486 -11.7424 -11.7424 1.5205 1.5205 1.6457 1.6457 1.6663 1.6663 8.0429 8.0429 13.3077 13.3077 13.4417 13.4417 13.4435 13.4435 k = 0.0484-0.0279 0.0395 ( 3971 PWs) bands (ev): -41.8486 -41.8486 -11.7377 -11.7377 1.5050 1.5050 1.6293 1.6293 1.6574 1.6574 8.0771 8.0771 13.2547 13.2547 13.4450 13.4450 13.4472 13.4472 k = 0.0565-0.0326 0.0461 ( 3971 PWs) bands (ev): -41.8485 -41.8485 -11.7321 -11.7321 1.4857 1.4857 1.6111 1.6111 1.6470 1.6470 8.1173 8.1173 13.1942 13.1942 13.4492 13.4492 13.4519 13.4519 k = 0.0645-0.0372 0.0527 ( 3975 PWs) bands (ev): -41.8485 -41.8485 -11.7257 -11.7257 1.4623 1.4623 1.5918 1.5918 1.6351 1.6351 8.1632 8.1632 13.1273 13.1273 13.4545 13.4545 13.4576 13.4576 k = 0.0726-0.0419 0.0593 ( 3983 PWs) bands (ev): -41.8485 -41.8485 -11.7184 -11.7184 1.4346 1.4346 1.5716 1.5716 1.6217 1.6217 8.2147 8.2147 13.0546 13.0546 13.4609 13.4609 13.4645 13.4645 k = 0.0806-0.0466 0.0658 ( 3975 PWs) bands (ev): -41.8484 -41.8484 -11.7103 -11.7103 1.4025 1.4025 1.5511 1.5511 1.6070 1.6070 8.2717 8.2717 12.9772 12.9772 13.4686 13.4686 13.4728 13.4728 k = 0.0887-0.0512 0.0724 ( 3975 PWs) bands (ev): -41.8484 -41.8484 -11.7014 -11.7014 1.3660 1.3660 1.5301 1.5301 1.5909 1.5909 8.3339 8.3339 12.8956 12.8956 13.4777 13.4777 13.4825 13.4825 k = 0.0968-0.0559 0.0790 ( 3975 PWs) bands (ev): -41.8483 -41.8483 -11.6917 -11.6917 1.3255 1.3255 1.5088 1.5088 1.5735 1.5735 8.4012 8.4012 12.8107 12.8107 13.4884 13.4884 13.4938 13.4938 k = 0.1048-0.0605 0.0856 ( 3983 PWs) bands (ev): -41.8483 -41.8483 -11.6813 -11.6813 1.2812 1.2812 1.4871 1.4871 1.5549 1.5549 8.4733 8.4733 12.7230 12.7230 13.4689 13.4689 13.5008 13.5009 k = 0.1129-0.0652 0.0922 ( 3975 PWs) bands (ev): -41.8482 -41.8482 -11.6700 -11.6700 1.2335 1.2335 1.4648 1.4648 1.5351 1.5351 8.5500 8.5500 12.6333 12.6333 13.2981 13.2981 13.5150 13.5150 k = 0.1210-0.0698 0.0988 ( 3983 PWs) bands (ev): -41.8481 -41.8481 -11.6581 -11.6581 1.1826 1.1826 1.4421 1.4421 1.5142 1.5142 8.6311 8.6311 12.5420 12.5420 13.1319 13.1319 13.5310 13.5310 k = 0.1290-0.0745 0.1054 ( 3991 PWs) bands (ev): -41.8481 -41.8481 -11.6453 -11.6453 1.1289 1.1289 1.4187 1.4187 1.4924 1.4924 8.7163 8.7163 12.4495 12.4495 12.9705 12.9705 13.5491 13.5491 k = 0.1371-0.0792 0.1119 ( 4007 PWs) bands (ev): -41.8480 -41.8480 -11.6319 -11.6319 1.0726 1.0726 1.3947 1.3947 1.4695 1.4695 8.8054 8.8054 12.3564 12.3564 12.8139 12.8139 13.5692 13.5692 k = 0.1452-0.0838 0.1185 ( 4007 PWs) bands (ev): -41.8480 -41.8480 -11.6178 -11.6178 1.0139 1.0139 1.3701 1.3701 1.4458 1.4458 8.8981 8.8981 12.2629 12.2629 12.6623 12.6623 13.5914 13.5914 k = 0.1532-0.0885 0.1251 ( 4007 PWs) bands (ev): -41.8479 -41.8479 -11.6031 -11.6031 0.9531 0.9531 1.3449 1.3449 1.4213 1.4213 8.9941 8.9941 12.1694 12.1694 12.5159 12.5159 13.6158 13.6159 k = 0.1613-0.0931 0.1317 ( 4007 PWs) bands (ev): -41.8478 -41.8478 -11.5877 -11.5877 0.8905 0.8905 1.3191 1.3191 1.3961 1.3961 9.0932 9.0932 12.0762 12.0762 12.3747 12.3747 13.6424 13.6425 k = 0.1694-0.0978 0.1383 ( 4007 PWs) bands (ev): -41.8477 -41.8477 -11.5716 -11.5716 0.8262 0.8262 1.2929 1.2929 1.3703 1.3703 9.1948 9.1948 11.9835 11.9835 12.2390 12.2390 13.6713 13.6713 k = 0.1774-0.1024 0.1449 ( 4000 PWs) bands (ev): -41.8477 -41.8477 -11.5551 -11.5551 0.7603 0.7603 1.2662 1.2662 1.3439 1.3439 9.2986 9.2986 11.8916 11.8916 12.1090 12.1090 13.7025 13.7025 k = 0.1855-0.1071 0.1514 ( 4000 PWs) bands (ev): -41.8476 -41.8476 -11.5379 -11.5379 0.6932 0.6932 1.2391 1.2391 1.3170 1.3170 9.4041 9.4041 11.8007 11.8007 11.9852 11.9852 13.7360 13.7360 k = 0.1935-0.1117 0.1580 ( 4008 PWs) bands (ev): -41.8475 -41.8475 -11.5202 -11.5202 0.6250 0.6250 1.2118 1.2118 1.2898 1.2898 9.5106 9.5106 11.7109 11.7109 11.8679 11.8679 13.7718 13.7718 k = 0.2016-0.1164 0.1646 ( 4008 PWs) bands (ev): -41.8474 -41.8474 -11.5021 -11.5021 0.5559 0.5559 1.1841 1.1841 1.2622 1.2622 9.6173 9.6173 11.6224 11.6224 11.7577 11.7577 13.8099 13.8099 k = 0.2097-0.1211 0.1712 ( 4008 PWs) bands (ev): -41.8473 -41.8473 -11.4835 -11.4835 0.4859 0.4859 1.1563 1.1563 1.2343 1.2343 9.7231 9.7231 11.5354 11.5354 11.6557 11.6557 13.8503 13.8503 k = 0.2177-0.1257 0.1778 ( 4016 PWs) bands (ev): -41.8472 -41.8472 -11.4645 -11.4645 0.4154 0.4154 1.1283 1.1283 1.2063 1.2063 9.8266 9.8266 11.4499 11.4499 11.5629 11.5629 13.8929 13.8929 k = 0.2258-0.1304 0.1844 ( 4008 PWs) bands (ev): -41.8471 -41.8471 -11.4451 -11.4451 0.3445 0.3445 1.1003 1.1003 1.1783 1.1783 9.9257 9.9257 11.3661 11.3661 11.4813 11.4813 13.9378 13.9378 k = 0.2339-0.1350 0.1910 ( 4004 PWs) bands (ev): -41.8470 -41.8470 -11.4254 -11.4254 0.2734 0.2734 1.0723 1.0723 1.1502 1.1502 10.0179 10.0179 11.2841 11.2841 11.4132 11.4132 13.9849 13.9849 k = 0.2419-0.1397 0.1975 ( 4016 PWs) bands (ev): -41.8470 -41.8470 -11.4054 -11.4054 0.2021 0.2021 1.0444 1.0444 1.1221 1.1221 10.0996 10.0996 11.2040 11.2040 11.3621 11.3621 14.0341 14.0341 k = 0.2500-0.1443 0.2041 ( 4016 PWs) bands (ev): -41.8469 -41.8469 -11.3851 -11.3851 0.1310 0.1310 1.0166 1.0166 1.0942 1.0942 10.1665 10.1665 11.1258 11.1258 11.3318 11.3318 14.0854 14.0854 k = 0.2581-0.1490 0.2107 ( 4016 PWs) bands (ev): -41.8468 -41.8468 -11.3647 -11.3647 0.0600 0.0600 0.9891 0.9891 1.0665 1.0665 10.2145 10.2145 11.0496 11.0496 11.3263 11.3263 14.1388 14.1388 k = 0.2661-0.1536 0.2173 ( 4016 PWs) bands (ev): -41.8467 -41.8467 -11.3441 -11.3441 -0.0105 -0.0105 0.9618 0.9618 1.0390 1.0390 10.2410 10.2410 10.9755 10.9755 11.3479 11.3479 14.1941 14.1941 k = 0.2742-0.1583 0.2239 ( 4028 PWs) bands (ev): -41.8466 -41.8466 -11.3235 -11.3235 -0.0805 -0.0805 0.9349 0.9349 1.0119 1.0119 10.2464 10.2464 10.9035 10.9035 11.3960 11.3960 14.2512 14.2512 k = 0.2823-0.1630 0.2305 ( 4028 PWs) bands (ev): -41.8465 -41.8465 -11.3028 -11.3028 -0.1498 -0.1498 0.9083 0.9083 0.9851 0.9851 10.2338 10.2338 10.8337 10.8337 11.4672 11.4672 14.3102 14.3102 k = 0.2903-0.1676 0.2370 ( 4028 PWs) bands (ev): -41.8464 -41.8464 -11.2821 -11.2821 -0.2182 -0.2182 0.8822 0.8822 0.9589 0.9589 10.2075 10.2075 10.7662 10.7662 11.5569 11.5569 14.3708 14.3708 k = 0.2984-0.1723 0.2436 ( 4024 PWs) bands (ev): -41.8464 -41.8464 -11.2615 -11.2615 -0.2856 -0.2856 0.8567 0.8567 0.9331 0.9331 10.1718 10.1718 10.7010 10.7010 11.6605 11.6605 14.4329 14.4329 k = 0.3065-0.1769 0.2502 ( 4024 PWs) bands (ev): -41.8463 -41.8463 -11.2410 -11.2410 -0.3518 -0.3518 0.8316 0.8316 0.9079 0.9079 10.1303 10.1303 10.6381 10.6381 11.7741 11.7741 14.4965 14.4966 k = 0.3145-0.1816 0.2568 ( 4032 PWs) bands (ev): -41.8462 -41.8462 -11.2207 -11.2207 -0.4167 -0.4167 0.8073 0.8073 0.8833 0.8833 10.0854 10.0854 10.5775 10.5775 11.8948 11.8948 14.5614 14.5614 k = 0.3226-0.1862 0.2634 ( 4040 PWs) bands (ev): -41.8461 -41.8461 -11.2006 -11.2006 -0.4802 -0.4802 0.7836 0.7836 0.8594 0.8594 10.0390 10.0390 10.5193 10.5193 12.0205 12.0205 14.6274 14.6274 k = 0.3306-0.1909 0.2700 ( 4040 PWs) bands (ev): -41.8460 -41.8460 -11.1809 -11.1809 -0.5420 -0.5420 0.7606 0.7606 0.8362 0.8362 9.9924 9.9924 10.4636 10.4636 12.1496 12.1496 14.6944 14.6944 k = 0.3387-0.1956 0.2766 ( 4040 PWs) bands (ev): -41.8460 -41.8460 -11.1615 -11.1615 -0.6021 -0.6021 0.7384 0.7384 0.8138 0.8138 9.9462 9.9462 10.4103 10.4103 12.2807 12.2807 14.7621 14.7621 k = 0.3468-0.2002 0.2831 ( 4040 PWs) bands (ev): -41.8459 -41.8459 -11.1425 -11.1425 -0.6602 -0.6602 0.7169 0.7169 0.7922 0.7922 9.9012 9.9012 10.3595 10.3595 12.4129 12.4129 14.8303 14.8304 k = 0.3548-0.2049 0.2897 ( 4040 PWs) bands (ev): -41.8458 -41.8458 -11.1241 -11.1241 -0.7164 -0.7164 0.6964 0.6964 0.7715 0.7715 9.8578 9.8578 10.3112 10.3112 12.5451 12.5451 14.8989 14.8989 k = 0.3629-0.2095 0.2963 ( 4028 PWs) bands (ev): -41.8457 -41.8457 -11.1062 -11.1062 -0.7704 -0.7704 0.6767 0.6767 0.7516 0.7516 9.8163 9.8163 10.2653 10.2653 12.6767 12.6767 14.9676 14.9676 k = 0.3710-0.2142 0.3029 ( 4028 PWs) bands (ev): -41.8457 -41.8457 -11.0889 -11.0889 -0.8220 -0.8220 0.6580 0.6580 0.7327 0.7327 9.7768 9.7768 10.2221 10.2221 12.8068 12.8068 15.0359 15.0360 k = 0.3790-0.2188 0.3095 ( 4028 PWs) bands (ev): -41.8456 -41.8456 -11.0723 -11.0723 -0.8713 -0.8713 0.6402 0.6402 0.7148 0.7148 9.7395 9.7395 10.1813 10.1813 12.9347 12.9347 15.1038 15.1038 k = 0.3871-0.2235 0.3161 ( 4036 PWs) bands (ev): -41.8456 -41.8456 -11.0564 -11.0564 -0.9179 -0.9179 0.6234 0.6234 0.6979 0.6979 9.7045 9.7045 10.1432 10.1432 13.0598 13.0598 15.1707 15.1707 k = 0.3952-0.2281 0.3226 ( 4032 PWs) bands (ev): -41.8455 -41.8455 -11.0414 -11.0414 -0.9620 -0.9620 0.6077 0.6077 0.6820 0.6820 9.6719 9.6719 10.1076 10.1076 13.1812 13.1812 15.2364 15.2364 k = 0.4032-0.2328 0.3292 ( 4032 PWs) bands (ev): -41.8454 -41.8454 -11.0272 -11.0272 -1.0032 -1.0032 0.5930 0.5930 0.6671 0.6671 9.6417 9.6417 10.0746 10.0746 13.2982 13.2982 15.3003 15.3003 k = 0.4113-0.2375 0.3358 ( 4032 PWs) bands (ev): -41.8454 -41.8454 -11.0139 -11.0139 -1.0416 -1.0416 0.5793 0.5793 0.6534 0.6534 9.6138 9.6138 10.0442 10.0442 13.4100 13.4100 15.3620 15.3620 k = 0.4194-0.2421 0.3424 ( 4028 PWs) bands (ev): -41.8453 -41.8453 -11.0016 -11.0016 -1.0769 -1.0769 0.5668 0.5668 0.6408 0.6408 9.5885 9.5885 10.0164 10.0164 13.5159 13.5159 15.4211 15.4211 k = 0.4274-0.2468 0.3490 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -10.9902 -10.9902 -1.1092 -1.1092 0.5554 0.5554 0.6293 0.6293 9.5656 9.5656 9.9913 9.9913 13.6151 13.6151 15.4770 15.4770 k = 0.4355-0.2514 0.3556 ( 4032 PWs) bands (ev): -41.8453 -41.8453 -10.9800 -10.9800 -1.1383 -1.1383 0.5452 0.5452 0.6190 0.6190 9.5451 9.5451 9.9687 9.9687 13.7066 13.7066 15.5292 15.5292 k = 0.4435-0.2561 0.3622 ( 4032 PWs) bands (ev): -41.8452 -41.8452 -10.9708 -10.9708 -1.1642 -1.1642 0.5361 0.5361 0.6098 0.6098 9.5270 9.5270 9.9488 9.9488 13.7898 13.7898 15.5771 15.5771 k = 0.4516-0.2607 0.3687 ( 4032 PWs) bands (ev): -41.8452 -41.8452 -10.9628 -10.9628 -1.1868 -1.1868 0.5282 0.5282 0.6018 0.6018 9.5114 9.5114 9.9316 9.9316 13.8639 13.8639 15.6201 15.6201 k = 0.4597-0.2654 0.3753 ( 4032 PWs) bands (ev): -41.8452 -41.8452 -10.9560 -10.9560 -1.2060 -1.2060 0.5215 0.5215 0.5951 0.5951 9.4982 9.4982 9.9170 9.9170 13.9280 13.9280 15.6576 15.6576 k = 0.4677-0.2701 0.3819 ( 4040 PWs) bands (ev): -41.8452 -41.8452 -10.9503 -10.9503 -1.2218 -1.2218 0.5160 0.5160 0.5895 0.5895 9.4874 9.4874 9.9050 9.9050 13.9816 13.9816 15.6892 15.6892 k = 0.4758-0.2747 0.3885 ( 4040 PWs) bands (ev): -41.8452 -41.8452 -10.9459 -10.9459 -1.2342 -1.2342 0.5117 0.5117 0.5852 0.5852 9.4791 9.4791 9.8957 9.8957 14.0239 14.0239 15.7143 15.7143 k = 0.4839-0.2794 0.3951 ( 4032 PWs) bands (ev): -41.8451 -41.8451 -10.9427 -10.9427 -1.2430 -1.2430 0.5087 0.5087 0.5821 0.5821 9.4731 9.4731 9.8891 9.8891 14.0545 14.0545 15.7326 15.7326 k = 0.4919-0.2840 0.4017 ( 4020 PWs) bands (ev): -41.8451 -41.8451 -10.9408 -10.9408 -1.2483 -1.2483 0.5068 0.5068 0.5802 0.5802 9.4695 9.4695 9.8851 9.8851 14.0730 14.0730 15.7437 15.7437 k = 0.5000-0.2887 0.4082 ( 4040 PWs) bands (ev): -41.8451 -41.8451 -10.9402 -10.9402 -1.2501 -1.2501 0.5062 0.5062 0.5796 0.5796 9.4683 9.4683 9.8837 9.8837 14.0792 14.0792 15.7474 15.7474 k = 0.5000-0.2887 0.4082 ( 4040 PWs) bands (ev): -41.8451 -41.8451 -10.9402 -10.9402 -1.2501 -1.2501 0.5062 0.5062 0.5796 0.5796 9.4683 9.4683 9.8837 9.8837 14.0792 14.0792 15.7474 15.7474 k = 0.5000-0.2794 0.4148 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9402 -10.9402 -1.2492 -1.2492 0.5055 0.5055 0.5789 0.5789 9.4703 9.4703 9.8867 9.8867 14.0764 14.0764 15.7378 15.7378 k = 0.5000-0.2701 0.4214 ( 4018 PWs) bands (ev): -41.8451 -41.8451 -10.9403 -10.9403 -1.2465 -1.2465 0.5032 0.5032 0.5768 0.5768 9.4764 9.4764 9.8956 9.8956 14.0679 14.0679 15.6962 15.6962 k = 0.5000-0.2607 0.4280 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9404 -10.9404 -1.2421 -1.2421 0.4990 0.4990 0.5738 0.5738 9.4865 9.4865 9.9105 9.9105 14.0539 14.0539 15.6217 15.6217 k = 0.5000-0.2514 0.4346 ( 4026 PWs) bands (ev): -41.8451 -41.8451 -10.9406 -10.9406 -1.2359 -1.2359 0.4924 0.4924 0.5702 0.5702 9.5006 9.5006 9.9311 9.9311 14.0344 14.0344 15.5222 15.5222 k = 0.5000-0.2421 0.4412 ( 4026 PWs) bands (ev): -41.8451 -41.8451 -10.9407 -10.9407 -1.2279 -1.2279 0.4830 0.4830 0.5668 0.5668 9.5188 9.5188 9.9575 9.9575 14.0094 14.0094 15.4037 15.4037 k = 0.5000-0.2328 0.4478 ( 4034 PWs) bands (ev): -41.8451 -41.8451 -10.9410 -10.9410 -1.2182 -1.2182 0.4703 0.4703 0.5639 0.5639 9.5409 9.5409 9.9896 9.9896 13.9791 13.9791 15.2707 15.2707 k = 0.5000-0.2235 0.4543 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9412 -10.9412 -1.2067 -1.2067 0.4542 0.4542 0.5619 0.5619 9.5672 9.5672 10.0272 10.0272 13.9436 13.9436 15.1269 15.1269 k = 0.5000-0.2142 0.4609 ( 4026 PWs) bands (ev): -41.8451 -41.8451 -10.9415 -10.9415 -1.1935 -1.1935 0.4346 0.4346 0.5606 0.5606 9.5974 9.5974 10.0701 10.0701 13.9031 13.9031 14.9752 14.9752 k = 0.5000-0.2049 0.4675 ( 4028 PWs) bands (ev): -41.8451 -41.8451 -10.9419 -10.9419 -1.1785 -1.1785 0.4120 0.4120 0.5601 0.5601 9.6316 9.6316 10.1183 10.1183 13.8577 13.8577 14.8178 14.8178 k = 0.5000-0.1956 0.4741 ( 4024 PWs) bands (ev): -41.8451 -41.8451 -10.9422 -10.9422 -1.1619 -1.1619 0.3864 0.3864 0.5602 0.5602 9.6698 9.6698 10.1715 10.1715 13.8077 13.8077 14.6565 14.6565 k = 0.5000-0.1862 0.4807 ( 4026 PWs) bands (ev): -41.8451 -41.8451 -10.9426 -10.9426 -1.1436 -1.1436 0.3582 0.3582 0.5607 0.5607 9.7121 9.7121 10.2294 10.2294 13.7532 13.7532 14.4927 14.4927 k = 0.5000-0.1769 0.4873 ( 4028 PWs) bands (ev): -41.8451 -41.8451 -10.9430 -10.9430 -1.1237 -1.1237 0.3276 0.3276 0.5616 0.5616 9.7583 9.7583 10.2920 10.2920 13.6943 13.6943 14.3273 14.3273 k = 0.5000-0.1676 0.4938 ( 4032 PWs) bands (ev): -41.8451 -41.8451 -10.9434 -10.9434 -1.1021 -1.1021 0.2947 0.2947 0.5628 0.5628 9.8084 9.8084 10.3590 10.3590 13.6314 13.6314 14.1614 14.1614 k = 0.5000-0.1583 0.5004 ( 4028 PWs) bands (ev): -41.8451 -41.8451 -10.9438 -10.9438 -1.0789 -1.0789 0.2599 0.2599 0.5641 0.5641 9.8625 9.8625 10.4301 10.4301 13.5645 13.5645 13.9955 13.9955 k = 0.5000-0.1490 0.5070 ( 4024 PWs) bands (ev): -41.8451 -41.8451 -10.9443 -10.9443 -1.0541 -1.0541 0.2232 0.2232 0.5656 0.5656 9.9205 9.9205 10.5051 10.5051 13.4939 13.4939 13.8303 13.8303 k = 0.5000-0.1397 0.5136 ( 4032 PWs) bands (ev): -41.8451 -41.8451 -10.9447 -10.9447 -1.0278 -1.0278 0.1849 0.1849 0.5673 0.5673 9.9823 9.9823 10.5838 10.5838 13.4198 13.4198 13.6663 13.6663 k = 0.5000-0.1304 0.5202 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9451 -10.9451 -1.0000 -1.0000 0.1452 0.1452 0.5689 0.5689 10.0479 10.0479 10.6659 10.6659 13.3421 13.3421 13.5041 13.5041 k = 0.5000-0.1211 0.5268 ( 4034 PWs) bands (ev): -41.8451 -41.8451 -10.9456 -10.9456 -0.9707 -0.9707 0.1042 0.1042 0.5706 0.5706 10.1174 10.1174 10.7511 10.7511 13.2606 13.2606 13.3445 13.3445 k = 0.5000-0.1117 0.5334 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9460 -10.9460 -0.9400 -0.9400 0.0622 0.0622 0.5723 0.5723 10.1905 10.1905 10.8392 10.8392 13.1675 13.1675 13.1960 13.1960 k = 0.5000-0.1024 0.5399 ( 4034 PWs) bands (ev): -41.8451 -41.8451 -10.9464 -10.9464 -0.9079 -0.9079 0.0192 0.0192 0.5740 0.5740 10.2671 10.2671 10.9299 10.9299 13.0248 13.0248 13.0970 13.0970 k = 0.5000-0.0931 0.5465 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9468 -10.9468 -0.8745 -0.8745 -0.0246 -0.0246 0.5756 0.5756 10.3472 10.3472 11.0230 11.0230 12.8732 12.8732 13.0072 13.0072 k = 0.5000-0.0838 0.5531 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9471 -10.9471 -0.8398 -0.8398 -0.0690 -0.0690 0.5771 0.5771 10.4306 10.4306 11.1182 11.1182 12.7239 12.7239 12.9162 12.9162 k = 0.5000-0.0745 0.5597 ( 4036 PWs) bands (ev): -41.8451 -41.8451 -10.9474 -10.9474 -0.8039 -0.8039 -0.1138 -0.1138 0.5785 0.5785 10.5169 10.5169 11.2152 11.2152 12.5781 12.5781 12.8232 12.8232 k = 0.5000-0.0652 0.5663 ( 4034 PWs) bands (ev): -41.8451 -41.8451 -10.9477 -10.9477 -0.7669 -0.7669 -0.1589 -0.1589 0.5798 0.5798 10.6059 10.6059 11.3138 11.3138 12.4363 12.4363 12.7284 12.7284 k = 0.5000-0.0559 0.5729 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9480 -10.9480 -0.7287 -0.7287 -0.2042 -0.2042 0.5810 0.5810 10.6968 10.6968 11.4137 11.4137 12.2994 12.2994 12.6320 12.6320 k = 0.5000-0.0466 0.5794 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9482 -10.9482 -0.6897 -0.6897 -0.2494 -0.2494 0.5820 0.5820 10.7886 10.7886 11.5147 11.5147 12.1685 12.1685 12.5341 12.5341 k = 0.5000-0.0372 0.5860 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9484 -10.9484 -0.6498 -0.6498 -0.2944 -0.2944 0.5828 0.5828 10.8798 10.8798 11.6165 11.6165 12.0453 12.0453 12.4349 12.4349 k = 0.5000-0.0279 0.5926 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9486 -10.9486 -0.6094 -0.6094 -0.3388 -0.3388 0.5835 0.5835 10.9671 10.9671 11.7189 11.7189 11.9330 11.9330 12.3346 12.3346 k = 0.5000-0.0186 0.5992 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9487 -10.9487 -0.5689 -0.5689 -0.3822 -0.3822 0.5839 0.5839 11.0448 11.0448 11.8205 11.8205 11.8384 11.8384 12.2334 12.2334 k = 0.5000-0.0093 0.6058 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9487 -10.9487 -0.5307 -0.5307 -0.4221 -0.4221 0.5842 0.5842 11.1021 11.1021 11.7692 11.7692 11.9240 11.9240 12.1320 12.1320 k = 0.5000-0.0000 0.6124 ( 3996 PWs) bands (ev): -41.8451 -41.8451 -10.9488 -10.9488 -0.5086 -0.5086 -0.4449 -0.4449 0.5843 0.5843 11.1240 11.1240 11.7437 11.7437 12.0117 12.0117 12.0446 12.0446 k = 0.5000-0.0000 0.6124 ( 3996 PWs) bands (ev): -41.8451 -41.8451 -10.9488 -10.9488 -0.5086 -0.5086 -0.4449 -0.4449 0.5843 0.5843 11.1240 11.1240 11.7437 11.7437 12.0117 12.0117 12.0446 12.0446 k = 0.4943 0.0098 0.6124 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9489 -10.9489 -0.5207 -0.5207 -0.4323 -0.4323 0.5852 0.5852 11.1110 11.1110 11.7420 11.7420 11.9704 11.9704 12.1024 12.1024 k = 0.4886 0.0197 0.6124 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9493 -10.9493 -0.5443 -0.5443 -0.4077 -0.4077 0.5878 0.5878 11.0713 11.0713 11.7310 11.7310 11.9557 11.9557 12.1732 12.1732 k = 0.4830 0.0295 0.6124 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9500 -10.9500 -0.5701 -0.5701 -0.3806 -0.3806 0.5922 0.5922 11.0073 11.0073 11.7097 11.7097 11.9798 11.9798 12.2440 12.2440 k = 0.4773 0.0394 0.6124 ( 4027 PWs) bands (ev): -41.8451 -41.8451 -10.9508 -10.9508 -0.5957 -0.5957 -0.3535 -0.3535 0.5985 0.5985 10.9249 10.9249 11.6856 11.6856 12.0302 12.0302 12.3138 12.3138 k = 0.4716 0.0492 0.6124 ( 4033 PWs) bands (ev): -41.8451 -41.8451 -10.9518 -10.9518 -0.6206 -0.6206 -0.3272 -0.3272 0.6067 0.6067 10.8303 10.8303 11.6632 11.6632 12.0966 12.0966 12.3823 12.3823 k = 0.4659 0.0590 0.6124 ( 4033 PWs) bands (ev): -41.8451 -41.8451 -10.9529 -10.9529 -0.6445 -0.6445 -0.3024 -0.3024 0.6168 0.6168 10.7289 10.7289 11.6435 11.6435 12.1731 12.1731 12.4493 12.4493 k = 0.4602 0.0689 0.6124 ( 4035 PWs) bands (ev): -41.8451 -41.8451 -10.9542 -10.9542 -0.6672 -0.6672 -0.2792 -0.2792 0.6287 0.6287 10.6246 10.6246 11.6263 11.6263 12.2562 12.2562 12.5143 12.5143 k = 0.4545 0.0787 0.6124 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9555 -10.9555 -0.6887 -0.6887 -0.2579 -0.2579 0.6423 0.6423 10.5202 10.5202 11.6112 11.6112 12.3439 12.3439 12.5770 12.5770 k = 0.4489 0.0886 0.6124 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9569 -10.9569 -0.7088 -0.7088 -0.2385 -0.2385 0.6572 0.6572 10.4179 10.4179 11.5977 11.5977 12.4345 12.4345 12.6373 12.6373 k = 0.4432 0.0984 0.6124 ( 4039 PWs) bands (ev): -41.8452 -41.8452 -10.9582 -10.9582 -0.7276 -0.7276 -0.2211 -0.2211 0.6733 0.6733 10.3190 10.3190 11.5857 11.5857 12.5269 12.5269 12.6947 12.6947 k = 0.4375 0.1083 0.6124 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9596 -10.9596 -0.7450 -0.7450 -0.2058 -0.2058 0.6901 0.6901 10.2247 10.2247 11.5750 11.5750 12.6200 12.6200 12.7490 12.7490 k = 0.4318 0.1181 0.6124 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9609 -10.9609 -0.7610 -0.7610 -0.1923 -0.1923 0.7074 0.7074 10.1361 10.1361 11.5653 11.5653 12.7125 12.7125 12.8002 12.8002 k = 0.4261 0.1279 0.6124 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9622 -10.9622 -0.7755 -0.7755 -0.1806 -0.1806 0.7246 0.7246 10.0538 10.0538 11.5567 11.5567 12.8025 12.8025 12.8487 12.8487 k = 0.4205 0.1378 0.6124 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9634 -10.9634 -0.7885 -0.7885 -0.1706 -0.1706 0.7415 0.7415 9.9785 9.9785 11.5491 11.5491 12.8788 12.8788 12.9042 12.9042 k = 0.4148 0.1476 0.6124 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9645 -10.9645 -0.8001 -0.8001 -0.1622 -0.1622 0.7575 0.7575 9.9109 9.9109 11.5425 11.5425 12.9237 12.9237 12.9832 12.9832 k = 0.4091 0.1575 0.6124 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9655 -10.9655 -0.8101 -0.8101 -0.1553 -0.1553 0.7723 0.7723 9.8513 9.8513 11.5367 11.5367 12.9586 12.9586 13.0621 13.0621 k = 0.4034 0.1673 0.6124 ( 4036 PWs) bands (ev): -41.8452 -41.8452 -10.9664 -10.9664 -0.8186 -0.8186 -0.1496 -0.1496 0.7855 0.7855 9.8001 9.8001 11.5319 11.5319 12.9880 12.9880 13.1346 13.1346 k = 0.3977 0.1771 0.6124 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9671 -10.9671 -0.8256 -0.8256 -0.1451 -0.1451 0.7967 0.7967 9.7578 9.7578 11.5280 11.5280 13.0122 13.0122 13.1982 13.1982 k = 0.3920 0.1870 0.6124 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9677 -10.9677 -0.8311 -0.8311 -0.1418 -0.1418 0.8058 0.8058 9.7246 9.7246 11.5249 11.5249 13.0312 13.0312 13.2508 13.2508 k = 0.3864 0.1968 0.6124 ( 4040 PWs) bands (ev): -41.8452 -41.8452 -10.9681 -10.9681 -0.8350 -0.8350 -0.1394 -0.1394 0.8124 0.8124 9.7007 9.7007 11.5228 11.5228 13.0448 13.0448 13.2903 13.2903 k = 0.3807 0.2067 0.6124 ( 4036 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8373 -0.8373 -0.1380 -0.1380 0.8165 0.8165 9.6863 9.6863 11.5215 11.5215 13.0530 13.0530 13.3148 13.3148 k = 0.3750 0.2165 0.6124 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.3750 0.2165 0.6124 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.3692 0.2132 0.6030 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9727 -10.9727 -0.8009 -0.8009 -0.1775 -0.1775 0.8412 0.8412 9.6896 9.6896 11.6317 11.6317 12.9837 12.9837 13.2088 13.2088 k = 0.3635 0.2098 0.5935 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9775 -10.9775 -0.7623 -0.7623 -0.2159 -0.2159 0.8651 0.8651 9.6979 9.6979 11.7373 11.7373 12.9117 12.9117 13.0980 13.0980 k = 0.3577 0.2065 0.5841 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9827 -10.9827 -0.7225 -0.7225 -0.2526 -0.2526 0.8896 0.8896 9.7062 9.7062 11.8368 11.8368 12.8399 12.8399 12.9908 12.9908 k = 0.3519 0.2032 0.5747 ( 4023 PWs) bands (ev): -41.8452 -41.8452 -10.9884 -10.9884 -0.6815 -0.6815 -0.2873 -0.2873 0.9146 0.9146 9.7146 9.7146 11.9289 11.9289 12.7687 12.7687 12.8873 12.8873 k = 0.3462 0.1999 0.5653 ( 4017 PWs) bands (ev): -41.8453 -41.8453 -10.9946 -10.9946 -0.6395 -0.6395 -0.3197 -0.3197 0.9400 0.9400 9.7231 9.7231 12.0128 12.0128 12.6982 12.6982 12.7879 12.7879 k = 0.3404 0.1965 0.5558 ( 4017 PWs) bands (ev): -41.8453 -41.8453 -11.0013 -11.0013 -0.5966 -0.5966 -0.3496 -0.3496 0.9658 0.9658 9.7316 9.7316 12.0879 12.0879 12.6284 12.6284 12.6926 12.6926 k = 0.3346 0.1932 0.5464 ( 4017 PWs) bands (ev): -41.8453 -41.8453 -11.0086 -11.0086 -0.5534 -0.5534 -0.3763 -0.3763 0.9919 0.9919 9.7401 9.7401 12.1536 12.1536 12.5595 12.5595 12.6018 12.6018 k = 0.3288 0.1899 0.5370 ( 4017 PWs) bands (ev): -41.8453 -41.8453 -11.0165 -11.0165 -0.5112 -0.5112 -0.3983 -0.3983 1.0182 1.0182 9.7486 9.7486 12.2099 12.2099 12.4909 12.4909 12.5165 12.5165 k = 0.3231 0.1865 0.5276 ( 4017 PWs) bands (ev): -41.8454 -41.8454 -11.0249 -11.0249 -0.4766 -0.4766 -0.4091 -0.4091 1.0446 1.0446 9.7569 9.7569 12.2563 12.2563 12.4206 12.4206 12.4393 12.4393 k = 0.3173 0.1832 0.5182 ( 4021 PWs) bands (ev): -41.8454 -41.8454 -11.0339 -11.0339 -0.4681 -0.4681 -0.3899 -0.3899 1.0712 1.0712 9.7650 9.7650 12.2907 12.2907 12.3491 12.3491 12.3728 12.3728 k = 0.3115 0.1799 0.5087 ( 4025 PWs) bands (ev): -41.8454 -41.8454 -11.0435 -11.0435 -0.4778 -0.4778 -0.3488 -0.3488 1.0977 1.0977 9.7728 9.7728 12.2687 12.2687 12.2997 12.2997 12.3387 12.3387 k = 0.3058 0.1765 0.4993 ( 4029 PWs) bands (ev): -41.8455 -41.8455 -11.0537 -11.0537 -0.4895 -0.4895 -0.3018 -0.3018 1.1243 1.1243 9.7803 9.7803 12.2026 12.2026 12.2433 12.2433 12.3551 12.3551 k = 0.3000 0.1732 0.4899 ( 4021 PWs) bands (ev): -41.8455 -41.8455 -11.0645 -11.0645 -0.4996 -0.4996 -0.2526 -0.2526 1.1506 1.1506 9.7872 9.7872 12.1388 12.1388 12.1860 12.1860 12.3703 12.3703 k = 0.2942 0.1699 0.4805 ( 4017 PWs) bands (ev): -41.8456 -41.8456 -11.0758 -11.0758 -0.5070 -0.5070 -0.2020 -0.2020 1.1768 1.1768 9.7936 9.7936 12.0794 12.0794 12.1308 12.1308 12.3806 12.3806 k = 0.2885 0.1665 0.4711 ( 4017 PWs) bands (ev): -41.8456 -41.8456 -11.0878 -11.0878 -0.5116 -0.5116 -0.1506 -0.1506 1.2027 1.2027 9.7991 9.7991 12.0248 12.0248 12.0779 12.0779 12.3864 12.3864 k = 0.2827 0.1632 0.4616 ( 4017 PWs) bands (ev): -41.8456 -41.8456 -11.1003 -11.1003 -0.5131 -0.5131 -0.0984 -0.0984 1.2283 1.2283 9.8037 9.8037 11.9750 11.9750 12.0277 12.0277 12.3884 12.3884 k = 0.2769 0.1599 0.4522 ( 4013 PWs) bands (ev): -41.8457 -41.8457 -11.1135 -11.1135 -0.5113 -0.5113 -0.0456 -0.0456 1.2535 1.2535 9.8072 9.8072 11.9303 11.9303 11.9802 11.9802 12.3874 12.3874 k = 0.2712 0.1566 0.4428 ( 4015 PWs) bands (ev): -41.8457 -41.8457 -11.1271 -11.1271 -0.5063 -0.5063 0.0077 0.0077 1.2782 1.2782 9.8095 9.8095 11.8907 11.8907 11.9356 11.9356 12.3842 12.3842 k = 0.2654 0.1532 0.4334 ( 4011 PWs) bands (ev): -41.8458 -41.8458 -11.1413 -11.1413 -0.4980 -0.4980 0.0613 0.0613 1.3024 1.3024 9.8103 9.8103 11.8564 11.8564 11.8941 11.8941 12.3795 12.3795 k = 0.2596 0.1499 0.4240 ( 4011 PWs) bands (ev): -41.8459 -41.8459 -11.1560 -11.1560 -0.4863 -0.4863 0.1152 0.1152 1.3260 1.3260 9.8094 9.8094 11.8272 11.8272 11.8559 11.8559 12.3741 12.3741 k = 0.2538 0.1466 0.4145 ( 4015 PWs) bands (ev): -41.8459 -41.8459 -11.1712 -11.1712 -0.4714 -0.4714 0.1694 0.1694 1.3489 1.3489 9.8066 9.8066 11.8030 11.8030 11.8214 11.8214 12.3686 12.3686 k = 0.2481 0.1432 0.4051 ( 4015 PWs) bands (ev): -41.8460 -41.8460 -11.1869 -11.1869 -0.4531 -0.4531 0.2236 0.2236 1.3711 1.3711 9.8017 9.8017 11.7820 11.7820 11.7925 11.7925 12.3637 12.3637 k = 0.2423 0.1399 0.3957 ( 4015 PWs) bands (ev): -41.8461 -41.8461 -11.2030 -11.2030 -0.4315 -0.4315 0.2779 0.2779 1.3926 1.3926 9.7946 9.7946 11.7579 11.7579 11.7757 11.7757 12.3597 12.3597 k = 0.2365 0.1366 0.3863 ( 4005 PWs) bands (ev): -41.8461 -41.8461 -11.2195 -11.2195 -0.4066 -0.4066 0.3320 0.3320 1.4133 1.4133 9.7849 9.7849 11.7340 11.7340 11.7679 11.7679 12.3574 12.3574 k = 0.2308 0.1332 0.3768 ( 4013 PWs) bands (ev): -41.8462 -41.8462 -11.2364 -11.2364 -0.3785 -0.3785 0.3860 0.3860 1.4331 1.4331 9.7726 9.7726 11.7133 11.7133 11.7663 11.7663 12.3570 12.3570 k = 0.2250 0.1299 0.3674 ( 4017 PWs) bands (ev): -41.8463 -41.8463 -11.2536 -11.2536 -0.3473 -0.3473 0.4398 0.4398 1.4521 1.4521 9.7574 9.7574 11.6963 11.6963 11.7704 11.7704 12.3591 12.3591 k = 0.2192 0.1266 0.3580 ( 4025 PWs) bands (ev): -41.8464 -41.8464 -11.2711 -11.2711 -0.3129 -0.3129 0.4932 0.4932 1.4702 1.4702 9.7393 9.7393 11.6830 11.6830 11.7803 11.7803 12.3639 12.3639 k = 0.2135 0.1232 0.3486 ( 4021 PWs) bands (ev): -41.8464 -41.8464 -11.2889 -11.2889 -0.2755 -0.2755 0.5462 0.5462 1.4874 1.4874 9.7179 9.7179 11.6738 11.6738 11.7959 11.7959 12.3717 12.3717 k = 0.2077 0.1199 0.3392 ( 4019 PWs) bands (ev): -41.8465 -41.8465 -11.3068 -11.3068 -0.2351 -0.2351 0.5987 0.5987 1.5036 1.5036 9.6934 9.6934 11.6686 11.6686 11.8173 11.8173 12.3828 12.3828 k = 0.2019 0.1166 0.3297 ( 4023 PWs) bands (ev): -41.8466 -41.8466 -11.3250 -11.3250 -0.1918 -0.1918 0.6506 0.6506 1.5189 1.5189 9.6656 9.6656 11.6675 11.6675 11.8444 11.8444 12.3973 12.3973 k = 0.1962 0.1132 0.3203 ( 4019 PWs) bands (ev): -41.8467 -41.8467 -11.3433 -11.3433 -0.1457 -0.1457 0.7017 0.7017 1.5332 1.5332 9.6344 9.6344 11.6706 11.6706 11.8773 11.8773 12.4154 12.4154 k = 0.1904 0.1099 0.3109 ( 4011 PWs) bands (ev): -41.8467 -41.8467 -11.3617 -11.3617 -0.0969 -0.0969 0.7521 0.7521 1.5466 1.5466 9.5999 9.5999 11.6780 11.6780 11.9159 11.9159 12.4370 12.4370 k = 0.1846 0.1066 0.3015 ( 4015 PWs) bands (ev): -41.8468 -41.8468 -11.3801 -11.3801 -0.0456 -0.0456 0.8017 0.8017 1.5591 1.5591 9.5621 9.5621 11.6896 11.6896 11.9602 11.9602 12.4623 12.4623 k = 0.1788 0.1033 0.2921 ( 4015 PWs) bands (ev): -41.8469 -41.8469 -11.3985 -11.3985 0.0081 0.0081 0.8503 0.8503 1.5706 1.5706 9.5210 9.5210 11.7057 11.7057 12.0102 12.0102 12.4912 12.4912 k = 0.1731 0.0999 0.2826 ( 4013 PWs) bands (ev): -41.8470 -41.8470 -11.4169 -11.4169 0.0642 0.0642 0.8979 0.8979 1.5812 1.5812 9.4768 9.4768 11.7261 11.7261 12.0659 12.0659 12.5237 12.5237 k = 0.1673 0.0966 0.2732 ( 4007 PWs) bands (ev): -41.8471 -41.8471 -11.4352 -11.4352 0.1224 0.1224 0.9444 0.9444 1.5909 1.5909 9.4296 9.4296 11.7509 11.7509 12.1272 12.1272 12.5595 12.5595 k = 0.1615 0.0933 0.2638 ( 4009 PWs) bands (ev): -41.8472 -41.8472 -11.4533 -11.4533 0.1826 0.1826 0.9897 0.9897 1.5997 1.5997 9.3794 9.3794 11.7801 11.7801 12.1941 12.1941 12.5985 12.5985 k = 0.1558 0.0899 0.2544 ( 4005 PWs) bands (ev): -41.8472 -41.8472 -11.4713 -11.4713 0.2446 0.2446 1.0339 1.0339 1.6077 1.6077 9.3265 9.3265 11.8136 11.8136 12.2666 12.2666 12.6406 12.6406 k = 0.1500 0.0866 0.2449 ( 4001 PWs) bands (ev): -41.8473 -41.8473 -11.4890 -11.4890 0.3083 0.3083 1.0767 1.0767 1.6149 1.6149 9.2711 9.2711 11.8516 11.8516 12.3445 12.3445 12.6854 12.6854 k = 0.1442 0.0833 0.2355 ( 4001 PWs) bands (ev): -41.8474 -41.8474 -11.5064 -11.5064 0.3734 0.3734 1.1182 1.1182 1.6214 1.6214 9.2133 9.2133 11.8938 11.8938 12.4280 12.4280 12.7328 12.7328 k = 0.1385 0.0799 0.2261 ( 4013 PWs) bands (ev): -41.8475 -41.8475 -11.5236 -11.5236 0.4397 0.4397 1.1583 1.1583 1.6272 1.6272 9.1533 9.1533 11.9403 11.9403 12.5168 12.5168 12.7823 12.7823 k = 0.1327 0.0766 0.2167 ( 4013 PWs) bands (ev): -41.8476 -41.8476 -11.5404 -11.5404 0.5071 0.5071 1.1970 1.1970 1.6322 1.6322 9.0915 9.0915 11.9910 11.9910 12.6110 12.6110 12.8337 12.8337 k = 0.1269 0.0733 0.2073 ( 4019 PWs) bands (ev): -41.8477 -41.8477 -11.5568 -11.5568 0.5753 0.5753 1.2341 1.2341 1.6367 1.6367 9.0280 9.0280 12.0457 12.0457 12.7104 12.7104 12.8864 12.8864 k = 0.1212 0.0699 0.1978 ( 4015 PWs) bands (ev): -41.8477 -41.8477 -11.5727 -11.5727 0.6439 0.6439 1.2697 1.2697 1.6407 1.6407 8.9632 8.9632 12.1043 12.1043 12.8150 12.8150 12.9401 12.9401 k = 0.1154 0.0666 0.1884 ( 4015 PWs) bands (ev): -41.8478 -41.8478 -11.5882 -11.5882 0.7128 0.7128 1.3038 1.3038 1.6441 1.6441 8.8973 8.8973 12.1667 12.1667 12.9248 12.9248 12.9941 12.9941 k = 0.1096 0.0633 0.1790 ( 4021 PWs) bands (ev): -41.8479 -41.8479 -11.6032 -11.6032 0.7817 0.7817 1.3362 1.3362 1.6471 1.6471 8.8307 8.8307 12.2327 12.2327 13.0396 13.0396 13.0479 13.0479 k = 0.1038 0.0600 0.1696 ( 4009 PWs) bands (ev): -41.8480 -41.8480 -11.6176 -11.6176 0.8502 0.8502 1.3670 1.3670 1.6497 1.6497 8.7636 8.7636 12.3020 12.3020 13.1007 13.1007 13.1594 13.1594 k = 0.0981 0.0566 0.1602 ( 4009 PWs) bands (ev): -41.8480 -41.8480 -11.6315 -11.6315 0.9180 0.9180 1.3962 1.3962 1.6521 1.6521 8.6965 8.6965 12.3743 12.3743 13.1519 13.1519 13.2841 13.2841 k = 0.0923 0.0533 0.1507 ( 4001 PWs) bands (ev): -41.8481 -41.8481 -11.6447 -11.6447 0.9848 0.9848 1.4237 1.4237 1.6541 1.6541 8.6298 8.6298 12.4493 12.4493 13.2005 13.2005 13.4135 13.4135 k = 0.0865 0.0500 0.1413 ( 3999 PWs) bands (ev): -41.8482 -41.8482 -11.6573 -11.6573 1.0501 1.0501 1.4496 1.4496 1.6560 1.6560 8.5638 8.5638 12.5267 12.5267 13.2459 13.2459 13.5478 13.5478 k = 0.0808 0.0466 0.1319 ( 3995 PWs) bands (ev): -41.8482 -41.8482 -11.6692 -11.6692 1.1136 1.1136 1.4738 1.4738 1.6579 1.6579 8.4989 8.4989 12.6059 12.6059 13.2872 13.2872 13.6866 13.6866 k = 0.0750 0.0433 0.1225 ( 3995 PWs) bands (ev): -41.8483 -41.8483 -11.6804 -11.6804 1.1749 1.1749 1.4964 1.4964 1.6596 1.6596 8.4357 8.4357 12.6865 12.6865 13.3237 13.3237 13.6571 13.6571 k = 0.0692 0.0400 0.1131 ( 3979 PWs) bands (ev): -41.8483 -41.8483 -11.6909 -11.6909 1.2333 1.2333 1.5174 1.5174 1.6615 1.6615 8.3745 8.3745 12.7679 12.7679 13.3550 13.3550 13.6244 13.6244 k = 0.0635 0.0366 0.1036 ( 3977 PWs) bands (ev): -41.8484 -41.8484 -11.7006 -11.7006 1.2884 1.2884 1.5370 1.5370 1.6634 1.6634 8.3159 8.3159 12.8493 12.8493 13.3807 13.3807 13.5943 13.5943 k = 0.0577 0.0333 0.0942 ( 3973 PWs) bands (ev): -41.8484 -41.8484 -11.7096 -11.7096 1.3397 1.3397 1.5553 1.5553 1.6656 1.6656 8.2603 8.2603 12.9300 12.9300 13.4009 13.4009 13.5668 13.5668 k = 0.0519 0.0300 0.0848 ( 3977 PWs) bands (ev): -41.8485 -41.8485 -11.7178 -11.7178 1.3863 1.3863 1.5726 1.5726 1.6679 1.6679 8.2081 8.2081 13.0089 13.0089 13.4160 13.4160 13.5419 13.5419 k = 0.0462 0.0266 0.0754 ( 3977 PWs) bands (ev): -41.8485 -41.8485 -11.7251 -11.7251 1.4276 1.4276 1.5893 1.5893 1.6705 1.6705 8.1599 8.1599 13.0851 13.0851 13.4264 13.4264 13.5196 13.5196 k = 0.0404 0.0233 0.0659 ( 3989 PWs) bands (ev): -41.8485 -41.8485 -11.7317 -11.7317 1.4629 1.4629 1.6057 1.6057 1.6732 1.6732 8.1161 8.1161 13.1573 13.1573 13.4330 13.4330 13.4999 13.4999 k = 0.0346 0.0200 0.0565 ( 3981 PWs) bands (ev): -41.8486 -41.8486 -11.7374 -11.7374 1.4915 1.4915 1.6222 1.6222 1.6761 1.6761 8.0772 8.0772 13.2242 13.2242 13.4366 13.4366 13.4829 13.4829 k = 0.0288 0.0167 0.0471 ( 3987 PWs) bands (ev): -41.8486 -41.8486 -11.7422 -11.7422 1.5136 1.5136 1.6385 1.6385 1.6788 1.6788 8.0434 8.0434 13.2843 13.2843 13.4380 13.4380 13.4684 13.4684 k = 0.0231 0.0133 0.0377 ( 4001 PWs) bands (ev): -41.8486 -41.8486 -11.7462 -11.7462 1.5297 1.5297 1.6540 1.6540 1.6814 1.6814 8.0153 8.0153 13.3362 13.3362 13.4381 13.4381 13.4566 13.4566 k = 0.0173 0.0100 0.0283 ( 4005 PWs) bands (ev): -41.8486 -41.8486 -11.7493 -11.7493 1.5408 1.5408 1.6674 1.6674 1.6836 1.6836 7.9931 7.9931 13.3785 13.3785 13.4374 13.4374 13.4474 13.4474 k = 0.0115 0.0067 0.0188 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7515 -11.7515 1.5480 1.5480 1.6779 1.6779 1.6853 1.6853 7.9771 7.9771 13.4098 13.4098 13.4364 13.4364 13.4409 13.4409 k = 0.0058 0.0033 0.0094 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7528 -11.7528 1.5520 1.5520 1.6845 1.6845 1.6864 1.6864 7.9674 7.9674 13.4290 13.4290 13.4356 13.4356 13.4371 13.4371 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7533 -11.7533 1.5533 1.5533 1.6867 1.6867 1.6867 1.6867 7.9641 7.9641 13.4350 13.4350 13.4350 13.4350 13.4365 13.4365 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7533 -11.7533 1.5533 1.5533 1.6867 1.6867 1.6867 1.6867 7.9641 7.9641 13.4350 13.4350 13.4350 13.4350 13.4365 13.4365 k = 0.0093 0.0053 0.0038 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7528 -11.7528 1.5521 1.5521 1.6844 1.6844 1.6865 1.6865 7.9672 7.9672 13.4289 13.4289 13.4360 13.4360 13.4370 13.4370 k = 0.0185 0.0107 0.0076 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7516 -11.7516 1.5482 1.5482 1.6778 1.6778 1.6857 1.6857 7.9766 7.9766 13.4094 13.4094 13.4387 13.4387 13.4397 13.4397 k = 0.0278 0.0160 0.0113 ( 4003 PWs) bands (ev): -41.8486 -41.8486 -11.7494 -11.7494 1.5410 1.5410 1.6675 1.6675 1.6845 1.6845 7.9921 7.9921 13.3777 13.3777 13.4430 13.4430 13.4439 13.4439 k = 0.0370 0.0214 0.0151 ( 4003 PWs) bands (ev): -41.8486 -41.8486 -11.7464 -11.7464 1.5297 1.5297 1.6547 1.6547 1.6829 1.6829 8.0134 8.0134 13.3353 13.3353 13.4486 13.4486 13.4495 13.4495 k = 0.0463 0.0267 0.0189 ( 3990 PWs) bands (ev): -41.8486 -41.8486 -11.7426 -11.7426 1.5127 1.5127 1.6409 1.6409 1.6807 1.6807 8.0404 8.0404 13.2835 13.2835 13.4549 13.4549 13.4557 13.4557 k = 0.0556 0.0321 0.0227 ( 3981 PWs) bands (ev): -41.8486 -41.8486 -11.7379 -11.7379 1.4890 1.4890 1.6276 1.6276 1.6781 1.6781 8.0726 8.0726 13.2241 13.2241 13.4612 13.4612 13.4619 13.4619 k = 0.0648 0.0374 0.0265 ( 3987 PWs) bands (ev): -41.8485 -41.8485 -11.7324 -11.7324 1.4577 1.4577 1.6159 1.6159 1.6751 1.6751 8.1095 8.1095 13.1589 13.1589 13.4664 13.4664 13.4670 13.4670 k = 0.0741 0.0428 0.0302 ( 3981 PWs) bands (ev): -41.8485 -41.8485 -11.7261 -11.7261 1.4191 1.4191 1.6058 1.6058 1.6716 1.6716 8.1508 8.1508 13.0896 13.0896 13.4693 13.4693 13.4698 13.4698 k = 0.0833 0.0481 0.0340 ( 3981 PWs) bands (ev): -41.8485 -41.8485 -11.7190 -11.7190 1.3738 1.3738 1.5971 1.5971 1.6677 1.6677 8.1957 8.1957 13.0178 13.0178 13.4683 13.4683 13.4685 13.4685 k = 0.0926 0.0535 0.0378 ( 3987 PWs) bands (ev): -41.8484 -41.8484 -11.7112 -11.7112 1.3227 1.3227 1.5893 1.5893 1.6634 1.6634 8.2438 8.2438 12.9450 12.9450 13.4612 13.4612 13.4612 13.4612 k = 0.1019 0.0588 0.0416 ( 3981 PWs) bands (ev): -41.8484 -41.8484 -11.7025 -11.7025 1.2666 1.2666 1.5820 1.5820 1.6587 1.6587 8.2943 8.2943 12.8727 12.8727 13.4458 13.4458 13.4459 13.4459 k = 0.1111 0.0642 0.0454 ( 3987 PWs) bands (ev): -41.8483 -41.8483 -11.6932 -11.6932 1.2060 1.2060 1.5751 1.5751 1.6536 1.6536 8.3465 8.3465 12.8021 12.8021 13.4202 13.4202 13.4206 13.4206 k = 0.1204 0.0695 0.0491 ( 3984 PWs) bands (ev): -41.8483 -41.8483 -11.6831 -11.6831 1.1416 1.1416 1.5682 1.5682 1.6483 1.6483 8.3998 8.3998 12.7344 12.7344 13.3831 13.3831 13.3838 13.3838 k = 0.1296 0.0748 0.0529 ( 3996 PWs) bands (ev): -41.8482 -41.8482 -11.6723 -11.6723 1.0738 1.0738 1.5614 1.5614 1.6426 1.6426 8.4532 8.4532 12.6708 12.6708 13.3343 13.3343 13.3351 13.3351 k = 0.1389 0.0802 0.0567 ( 3996 PWs) bands (ev): -41.8482 -41.8482 -11.6609 -11.6609 1.0032 1.0032 1.5545 1.5545 1.6366 1.6366 8.5061 8.5061 12.6123 12.6123 13.2743 13.2743 13.2754 13.2754 k = 0.1481 0.0855 0.0605 ( 4008 PWs) bands (ev): -41.8481 -41.8481 -11.6489 -11.6489 0.9301 0.9301 1.5475 1.5475 1.6303 1.6303 8.5576 8.5576 12.5598 12.5598 13.2049 13.2049 13.2061 13.2061 k = 0.1574 0.0909 0.0643 ( 4017 PWs) bands (ev): -41.8481 -41.8481 -11.6362 -11.6362 0.8549 0.8549 1.5404 1.5404 1.6238 1.6238 8.6069 8.6069 12.5144 12.5144 13.1279 13.1279 13.1292 13.1292 k = 0.1667 0.0962 0.0680 ( 4017 PWs) bands (ev): -41.8480 -41.8480 -11.6230 -11.6230 0.7780 0.7780 1.5332 1.5332 1.6171 1.6171 8.6533 8.6533 12.4767 12.4767 13.0454 13.0454 13.0467 13.0467 k = 0.1759 0.1016 0.0718 ( 4014 PWs) bands (ev): -41.8479 -41.8479 -11.6093 -11.6093 0.6997 0.6997 1.5260 1.5260 1.6102 1.6102 8.6959 8.6959 12.4476 12.4476 12.9591 12.9591 12.9604 12.9604 k = 0.1852 0.1069 0.0756 ( 4014 PWs) bands (ev): -41.8478 -41.8478 -11.5951 -11.5951 0.6204 0.6204 1.5186 1.5186 1.6031 1.6031 8.7343 8.7343 12.4277 12.4277 12.8704 12.8704 12.8716 12.8716 k = 0.1944 0.1123 0.0794 ( 4014 PWs) bands (ev): -41.8478 -41.8478 -11.5804 -11.5804 0.5404 0.5404 1.5111 1.5111 1.5959 1.5959 8.7677 8.7677 12.4175 12.4175 12.7805 12.7805 12.7817 12.7817 k = 0.2037 0.1176 0.0832 ( 4014 PWs) bands (ev): -41.8477 -41.8477 -11.5654 -11.5654 0.4599 0.4599 1.5036 1.5036 1.5885 1.5885 8.7958 8.7958 12.4173 12.4173 12.6903 12.6903 12.6914 12.6914 k = 0.2130 0.1230 0.0869 ( 4008 PWs) bands (ev): -41.8476 -41.8476 -11.5499 -11.5499 0.3792 0.3792 1.4960 1.4960 1.5811 1.5811 8.8183 8.8183 12.4274 12.4274 12.6004 12.6004 12.6015 12.6015 k = 0.2222 0.1283 0.0907 ( 4008 PWs) bands (ev): -41.8475 -41.8475 -11.5342 -11.5342 0.2987 0.2987 1.4884 1.4884 1.5737 1.5737 8.8349 8.8349 12.4476 12.4476 12.5117 12.5117 12.5125 12.5125 k = 0.2315 0.1336 0.0945 ( 4014 PWs) bands (ev): -41.8475 -41.8475 -11.5182 -11.5182 0.2185 0.2185 1.4808 1.4808 1.5662 1.5662 8.8458 8.8458 12.4234 12.4234 12.4248 12.4248 12.4789 12.4789 k = 0.2407 0.1390 0.0983 ( 4014 PWs) bands (ev): -41.8474 -41.8474 -11.5020 -11.5020 0.1389 0.1389 1.4733 1.4733 1.5587 1.5587 8.8510 8.8510 12.3378 12.3378 12.3389 12.3389 12.5191 12.5191 k = 0.2500 0.1443 0.1021 ( 3996 PWs) bands (ev): -41.8473 -41.8473 -11.4856 -11.4856 0.0601 0.0601 1.4657 1.4657 1.5512 1.5512 8.8508 8.8508 12.2539 12.2539 12.2549 12.2549 12.5689 12.5689 k = 0.2593 0.1497 0.1058 ( 3996 PWs) bands (ev): -41.8472 -41.8472 -11.4691 -11.4691 -0.0177 -0.0177 1.4582 1.4582 1.5438 1.5438 8.8457 8.8457 12.1722 12.1722 12.1730 12.1730 12.6275 12.6275 k = 0.2685 0.1550 0.1096 ( 3990 PWs) bands (ev): -41.8471 -41.8471 -11.4525 -11.4525 -0.0943 -0.0943 1.4508 1.4508 1.5364 1.5364 8.8361 8.8361 12.0928 12.0928 12.0935 12.0935 12.6943 12.6943 k = 0.2778 0.1604 0.1134 ( 3996 PWs) bands (ev): -41.8471 -41.8471 -11.4360 -11.4360 -0.1695 -0.1695 1.4435 1.4435 1.5291 1.5291 8.8225 8.8225 12.0159 12.0159 12.0165 12.0165 12.7685 12.7685 k = 0.2870 0.1657 0.1172 ( 4002 PWs) bands (ev): -41.8470 -41.8470 -11.4195 -11.4195 -0.2430 -0.2430 1.4364 1.4364 1.5220 1.5220 8.8055 8.8055 11.9415 11.9415 11.9421 11.9421 12.8493 12.8493 k = 0.2963 0.1711 0.1210 ( 4002 PWs) bands (ev): -41.8469 -41.8469 -11.4031 -11.4031 -0.3148 -0.3148 1.4293 1.4293 1.5150 1.5150 8.7856 8.7856 11.8699 11.8699 11.8704 11.8704 12.9359 12.9359 k = 0.3056 0.1764 0.1247 ( 4002 PWs) bands (ev): -41.8468 -41.8468 -11.3869 -11.3869 -0.3846 -0.3846 1.4225 1.4225 1.5081 1.5081 8.7635 8.7635 11.8011 11.8011 11.8015 11.8015 13.0274 13.0274 k = 0.3148 0.1818 0.1285 ( 4008 PWs) bands (ev): -41.8468 -41.8468 -11.3709 -11.3709 -0.4523 -0.4523 1.4158 1.4158 1.5015 1.5015 8.7395 8.7395 11.7352 11.7352 11.7355 11.7355 13.1231 13.1231 k = 0.3241 0.1871 0.1323 ( 3996 PWs) bands (ev): -41.8467 -41.8467 -11.3552 -11.3552 -0.5177 -0.5177 1.4094 1.4094 1.4950 1.4950 8.7142 8.7142 11.6722 11.6722 11.6724 11.6724 13.2220 13.2220 k = 0.3333 0.1925 0.1361 ( 3996 PWs) bands (ev): -41.8466 -41.8466 -11.3399 -11.3399 -0.5807 -0.5807 1.4031 1.4031 1.4888 1.4888 8.6881 8.6881 11.6121 11.6121 11.6123 11.6123 13.3233 13.3233 k = 0.3426 0.1978 0.1399 ( 3996 PWs) bands (ev): -41.8465 -41.8465 -11.3250 -11.3250 -0.6411 -0.6411 1.3971 1.3971 1.4828 1.4828 8.6616 8.6616 11.5551 11.5551 11.5552 11.5552 13.4262 13.4262 k = 0.3519 0.2031 0.1436 ( 4020 PWs) bands (ev): -41.8465 -41.8465 -11.3105 -11.3105 -0.6988 -0.6988 1.3914 1.3914 1.4770 1.4770 8.6350 8.6350 11.5012 11.5012 11.5012 11.5012 13.5298 13.5298 k = 0.3611 0.2085 0.1474 ( 4014 PWs) bands (ev): -41.8464 -41.8464 -11.2966 -11.2966 -0.7537 -0.7537 1.3859 1.3859 1.4716 1.4716 8.6086 8.6086 11.4504 11.4504 11.4504 11.4504 13.6334 13.6334 k = 0.3704 0.2138 0.1512 ( 4014 PWs) bands (ev): -41.8464 -41.8464 -11.2833 -11.2833 -0.8057 -0.8057 1.3807 1.3807 1.4664 1.4664 8.5829 8.5829 11.4026 11.4026 11.4028 11.4028 13.7361 13.7361 k = 0.3796 0.2192 0.1550 ( 4014 PWs) bands (ev): -41.8463 -41.8463 -11.2706 -11.2706 -0.8546 -0.8546 1.3759 1.3759 1.4615 1.4615 8.5579 8.5579 11.3581 11.3581 11.3583 11.3583 13.8371 13.8371 k = 0.3889 0.2245 0.1588 ( 4005 PWs) bands (ev): -41.8463 -41.8463 -11.2586 -11.2586 -0.9003 -0.9003 1.3713 1.3713 1.4569 1.4569 8.5340 8.5340 11.3168 11.3168 11.3170 11.3170 13.9354 13.9354 k = 0.3981 0.2299 0.1625 ( 4005 PWs) bands (ev): -41.8462 -41.8462 -11.2473 -11.2473 -0.9428 -0.9428 1.3670 1.3670 1.4526 1.4526 8.5114 8.5114 11.2787 11.2787 11.2789 11.2789 14.0303 14.0303 k = 0.4074 0.2352 0.1663 ( 4011 PWs) bands (ev): -41.8462 -41.8462 -11.2369 -11.2369 -0.9818 -0.9818 1.3631 1.3631 1.4487 1.4487 8.4903 8.4903 11.2438 11.2438 11.2441 11.2441 14.1208 14.1208 k = 0.4167 0.2406 0.1701 ( 4017 PWs) bands (ev): -41.8461 -41.8461 -11.2273 -11.2273 -1.0175 -1.0175 1.3596 1.3596 1.4451 1.4451 8.4707 8.4707 11.2122 11.2122 11.2126 11.2126 14.2061 14.2061 k = 0.4259 0.2459 0.1739 ( 4035 PWs) bands (ev): -41.8461 -41.8461 -11.2186 -11.2186 -1.0496 -1.0496 1.3564 1.3564 1.4419 1.4419 8.4529 8.4529 11.1839 11.1839 11.1843 11.1843 14.2853 14.2853 k = 0.4352 0.2513 0.1777 ( 4035 PWs) bands (ev): -41.8461 -41.8461 -11.2108 -11.2108 -1.0781 -1.0781 1.3535 1.3535 1.4391 1.4391 8.4369 8.4369 11.1589 11.1589 11.1593 11.1593 14.3576 14.3576 k = 0.4444 0.2566 0.1814 ( 4029 PWs) bands (ev): -41.8460 -41.8460 -11.2039 -11.2039 -1.1029 -1.1029 1.3510 1.3510 1.4366 1.4366 8.4229 8.4229 11.1372 11.1372 11.1377 11.1377 14.4221 14.4221 k = 0.4537 0.2619 0.1852 ( 4032 PWs) bands (ev): -41.8460 -41.8460 -11.1981 -11.1981 -1.1240 -1.1240 1.3489 1.3489 1.4344 1.4344 8.4109 8.4109 11.1188 11.1188 11.1193 11.1193 14.4782 14.4782 k = 0.4630 0.2673 0.1890 ( 4032 PWs) bands (ev): -41.8460 -41.8460 -11.1933 -11.1933 -1.1413 -1.1413 1.3472 1.3472 1.4327 1.4327 8.4009 8.4009 11.1038 11.1038 11.1043 11.1043 14.5250 14.5250 k = 0.4722 0.2726 0.1928 ( 4032 PWs) bands (ev): -41.8460 -41.8460 -11.1895 -11.1895 -1.1548 -1.1548 1.3458 1.3458 1.4313 1.4313 8.3932 8.3932 11.0921 11.0921 11.0926 11.0926 14.5621 14.5621 k = 0.4815 0.2780 0.1966 ( 4032 PWs) bands (ev): -41.8460 -41.8460 -11.1868 -11.1868 -1.1645 -1.1645 1.3448 1.3448 1.4304 1.4304 8.3876 8.3876 11.0837 11.0837 11.0843 11.0843 14.5890 14.5890 k = 0.4907 0.2833 0.2003 ( 4041 PWs) bands (ev): -41.8460 -41.8460 -11.1852 -11.1852 -1.1703 -1.1703 1.3442 1.3442 1.4298 1.4298 8.3843 8.3843 11.0787 11.0787 11.0792 11.0792 14.6053 14.6053 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1847 -11.1847 -1.1723 -1.1723 1.3441 1.3441 1.4296 1.4296 8.3831 8.3831 11.0770 11.0770 11.0776 11.0776 14.6107 14.6107 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1847 -11.1847 -1.1723 -1.1723 1.3441 1.3441 1.4296 1.4296 8.3831 8.3831 11.0770 11.0770 11.0776 11.0776 14.6107 14.6107 k = 0.5033 0.2792 0.2095 ( 4038 PWs) bands (ev): -41.8460 -41.8460 -11.1844 -11.1844 -1.1717 -1.1717 1.3421 1.3421 1.4276 1.4276 8.3874 8.3874 11.0765 11.0765 11.0797 11.0797 14.6072 14.6072 k = 0.5066 0.2697 0.2149 ( 4029 PWs) bands (ev): -41.8460 -41.8460 -11.1835 -11.1835 -1.1699 -1.1699 1.3361 1.3361 1.4220 1.4220 8.4002 8.4002 11.0742 11.0742 11.0867 11.0867 14.5967 14.5967 k = 0.5099 0.2602 0.2202 ( 4027 PWs) bands (ev): -41.8459 -41.8459 -11.1821 -11.1821 -1.1669 -1.1669 1.3254 1.3254 1.4133 1.4133 8.4214 8.4214 11.0705 11.0705 11.0985 11.0985 14.5792 14.5792 k = 0.5132 0.2507 0.2256 ( 4036 PWs) bands (ev): -41.8459 -41.8459 -11.1801 -11.1801 -1.1627 -1.1627 1.3093 1.3093 1.4026 1.4026 8.4506 8.4506 11.0654 11.0654 11.1150 11.1150 14.5550 14.5550 k = 0.5164 0.2412 0.2310 ( 4036 PWs) bands (ev): -41.8459 -41.8459 -11.1776 -11.1776 -1.1573 -1.1573 1.2871 1.2871 1.3908 1.3908 8.4877 8.4877 11.0591 11.0591 11.1360 11.1360 14.5241 14.5241 k = 0.5197 0.2317 0.2364 ( 4030 PWs) bands (ev): -41.8459 -41.8459 -11.1745 -11.1745 -1.1507 -1.1507 1.2585 1.2585 1.3785 1.3785 8.5322 8.5322 11.0519 11.0519 11.1616 11.1616 14.4869 14.4869 k = 0.5230 0.2222 0.2417 ( 4024 PWs) bands (ev): -41.8459 -41.8459 -11.1709 -11.1709 -1.1429 -1.1429 1.2237 1.2237 1.3658 1.3658 8.5836 8.5836 11.0440 11.0440 11.1917 11.1917 14.4437 14.4437 k = 0.5263 0.2127 0.2471 ( 4022 PWs) bands (ev): -41.8459 -41.8459 -11.1668 -11.1668 -1.1340 -1.1340 1.1832 1.1832 1.3528 1.3528 8.6413 8.6413 11.0357 11.0357 11.2261 11.2261 14.3946 14.3946 k = 0.5296 0.2032 0.2525 ( 4024 PWs) bands (ev): -41.8459 -41.8459 -11.1622 -11.1622 -1.1240 -1.1240 1.1375 1.1375 1.3393 1.3393 8.7047 8.7047 11.0275 11.0275 11.2648 11.2648 14.3402 14.3402 k = 0.5329 0.1937 0.2578 ( 4026 PWs) bands (ev): -41.8459 -41.8459 -11.1571 -11.1571 -1.1128 -1.1128 1.0873 1.0873 1.3251 1.3251 8.7730 8.7730 11.0197 11.0197 11.3076 11.3076 14.2808 14.2808 k = 0.5362 0.1842 0.2632 ( 4021 PWs) bands (ev): -41.8458 -41.8458 -11.1516 -11.1516 -1.1005 -1.1005 1.0331 1.0331 1.3102 1.3102 8.8454 8.8454 11.0129 11.0129 11.3543 11.3543 14.2168 14.2168 k = 0.5395 0.1747 0.2686 ( 4016 PWs) bands (ev): -41.8458 -41.8458 -11.1456 -11.1456 -1.0872 -1.0872 0.9755 0.9755 1.2946 1.2946 8.9211 8.9211 11.0077 11.0077 11.4049 11.4049 14.1486 14.1486 k = 0.5428 0.1652 0.2740 ( 4016 PWs) bands (ev): -41.8458 -41.8458 -11.1392 -11.1392 -1.0728 -1.0728 0.9149 0.9149 1.2783 1.2783 8.9989 8.9989 11.0048 11.0048 11.4592 11.4592 14.0767 14.0767 k = 0.5461 0.1557 0.2793 ( 4015 PWs) bands (ev): -41.8458 -41.8458 -11.1325 -11.1325 -1.0574 -1.0574 0.8519 0.8519 1.2612 1.2612 9.0779 9.0779 11.0049 11.0049 11.5169 11.5169 14.0015 14.0015 k = 0.5493 0.1462 0.2847 ( 4005 PWs) bands (ev): -41.8457 -41.8457 -11.1255 -11.1255 -1.0410 -1.0410 0.7870 0.7870 1.2435 1.2435 9.1568 9.1568 11.0089 11.0089 11.5780 11.5780 13.9233 13.9233 k = 0.5526 0.1367 0.2901 ( 4007 PWs) bands (ev): -41.8457 -41.8457 -11.1181 -11.1181 -1.0237 -1.0237 0.7205 0.7205 1.2252 1.2252 9.2344 9.2344 11.0178 11.0178 11.6421 11.6421 13.8428 13.8428 k = 0.5559 0.1272 0.2954 ( 4007 PWs) bands (ev): -41.8457 -41.8457 -11.1105 -11.1105 -1.0056 -1.0056 0.6529 0.6529 1.2064 1.2064 9.3092 9.3092 11.0325 11.0325 11.7092 11.7092 13.7602 13.7602 k = 0.5592 0.1177 0.3008 ( 4009 PWs) bands (ev): -41.8456 -41.8456 -11.1027 -11.1027 -0.9866 -0.9866 0.5846 0.5846 1.1871 1.1871 9.3800 9.3800 11.0539 11.0539 11.7788 11.7788 13.6760 13.6760 k = 0.5625 0.1083 0.3062 ( 4007 PWs) bands (ev): -41.8456 -41.8456 -11.0946 -11.0946 -0.9670 -0.9670 0.5161 0.5161 1.1674 1.1674 9.4455 9.4455 11.0829 11.0829 11.8509 11.8509 13.5908 13.5908 k = 0.5658 0.0988 0.3116 ( 4007 PWs) bands (ev): -41.8456 -41.8456 -11.0865 -11.0865 -0.9467 -0.9467 0.4478 0.4478 1.1474 1.1474 9.5046 9.5046 11.1202 11.1202 11.9252 11.9252 13.5049 13.5049 k = 0.5691 0.0893 0.3169 ( 4007 PWs) bands (ev): -41.8455 -41.8455 -11.0782 -11.0782 -0.9260 -0.9260 0.3801 0.3801 1.1272 1.1272 9.5564 9.5564 11.1659 11.1659 12.0014 12.0014 13.4190 13.4190 k = 0.5724 0.0798 0.3223 ( 4004 PWs) bands (ev): -41.8455 -41.8455 -11.0699 -11.0699 -0.9050 -0.9050 0.3134 0.3134 1.1068 1.1068 9.6005 9.6005 11.2200 11.2200 12.0793 12.0793 13.3336 13.3336 k = 0.5757 0.0703 0.3277 ( 4002 PWs) bands (ev): -41.8455 -41.8455 -11.0615 -11.0615 -0.8838 -0.8838 0.2482 0.2482 1.0864 1.0864 9.6368 9.6368 11.2816 11.2816 12.1585 12.1585 13.2495 13.2495 k = 0.5789 0.0608 0.3330 ( 4006 PWs) bands (ev): -41.8455 -41.8455 -11.0532 -11.0532 -0.8627 -0.8627 0.1850 0.1850 1.0659 1.0659 9.6656 9.6656 11.3496 11.3496 12.2388 12.2388 13.1675 13.1675 k = 0.5822 0.0513 0.3384 ( 4010 PWs) bands (ev): -41.8454 -41.8454 -11.0450 -11.0450 -0.8420 -0.8420 0.1242 0.1242 1.0455 1.0455 9.6874 9.6874 11.4220 11.4220 12.3200 12.3200 13.0888 13.0888 k = 0.5855 0.0418 0.3438 ( 4010 PWs) bands (ev): -41.8454 -41.8454 -11.0370 -11.0370 -0.8221 -0.8221 0.0665 0.0665 1.0253 1.0253 9.7031 9.7031 11.4964 11.4964 12.4016 12.4016 13.0147 13.0147 k = 0.5888 0.0323 0.3492 ( 4016 PWs) bands (ev): -41.8454 -41.8454 -11.0291 -11.0291 -0.8035 -0.8035 0.0126 0.0126 1.0053 1.0053 9.7135 9.7135 11.5698 11.5698 12.4834 12.4834 12.9472 12.9472 k = 0.5921 0.0228 0.3545 ( 4022 PWs) bands (ev): -41.8454 -41.8454 -11.0214 -11.0214 -0.7867 -0.7867 -0.0368 -0.0368 0.9856 0.9856 9.7195 9.7195 11.6384 11.6384 12.5652 12.5652 12.8888 12.8888 k = 0.5954 0.0133 0.3599 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0140 -11.0140 -0.7726 -0.7726 -0.0807 -0.0807 0.9662 0.9662 9.7219 9.7219 11.6980 11.6980 12.6464 12.6464 12.8426 12.8426 k = 0.5987 0.0038 0.3653 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0070 -11.0070 -0.7619 -0.7619 -0.1183 -0.1183 0.9472 0.9472 9.7215 9.7215 11.7438 11.7438 12.7264 12.7264 12.8125 12.8125 k = 0.6020-0.0057 0.3706 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0003 -11.0003 -0.7556 -0.7556 -0.1485 -0.1485 0.9288 0.9288 9.7190 9.7190 11.7717 11.7717 12.7908 12.7908 12.8155 12.8155 k = 0.6053-0.0152 0.3760 ( 4032 PWs) bands (ev): -41.8453 -41.8453 -10.9941 -10.9941 -0.7542 -0.7542 -0.1704 -0.1704 0.9109 0.9109 9.7149 9.7149 11.7794 11.7794 12.8035 12.8035 12.8883 12.8883 k = 0.6086-0.0247 0.3814 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9884 -10.9884 -0.7581 -0.7581 -0.1837 -0.1837 0.8936 0.8936 9.7097 9.7097 11.7671 11.7671 12.8285 12.8285 12.9651 12.9651 k = 0.6118-0.0342 0.3868 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9832 -10.9832 -0.7673 -0.7673 -0.1885 -0.1885 0.8769 0.8769 9.7040 9.7040 11.7377 11.7377 12.8667 12.8667 13.0406 13.0406 k = 0.6151-0.0437 0.3921 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9785 -10.9785 -0.7809 -0.7809 -0.1852 -0.1852 0.8610 0.8610 9.6980 9.6980 11.6950 11.6950 12.9132 12.9132 13.1144 13.1144 k = 0.6184-0.0532 0.3975 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9745 -10.9745 -0.7981 -0.7981 -0.1748 -0.1748 0.8458 0.8458 9.6921 9.6921 11.6427 11.6427 12.9629 12.9629 13.1862 13.1862 k = 0.6217-0.0627 0.4029 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9711 -10.9711 -0.8175 -0.8175 -0.1586 -0.1586 0.8314 0.8314 9.6865 9.6865 11.5839 11.5839 13.0115 13.0115 13.2558 13.2558 k = 0.6250-0.0722 0.4082 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.6250-0.0722 0.4082 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.6193-0.0689 0.4175 ( 4036 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8373 -0.8373 -0.1380 -0.1380 0.8165 0.8165 9.6863 9.6863 11.5215 11.5215 13.0530 13.0530 13.3148 13.3148 k = 0.6136-0.0656 0.4268 ( 4040 PWs) bands (ev): -41.8452 -41.8452 -10.9681 -10.9681 -0.8350 -0.8350 -0.1394 -0.1394 0.8124 0.8124 9.7007 9.7007 11.5228 11.5228 13.0448 13.0448 13.2903 13.2903 k = 0.6080-0.0623 0.4361 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9677 -10.9677 -0.8311 -0.8311 -0.1418 -0.1418 0.8058 0.8058 9.7246 9.7246 11.5249 11.5249 13.0312 13.0312 13.2508 13.2508 k = 0.6023-0.0590 0.4454 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9671 -10.9671 -0.8256 -0.8256 -0.1451 -0.1451 0.7967 0.7967 9.7578 9.7578 11.5280 11.5280 13.0122 13.0122 13.1982 13.1982 k = 0.5966-0.0558 0.4546 ( 4036 PWs) bands (ev): -41.8452 -41.8452 -10.9664 -10.9664 -0.8186 -0.8186 -0.1496 -0.1496 0.7855 0.7855 9.8001 9.8001 11.5319 11.5319 12.9880 12.9880 13.1346 13.1346 k = 0.5909-0.0525 0.4639 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9655 -10.9655 -0.8101 -0.8101 -0.1553 -0.1553 0.7723 0.7723 9.8513 9.8513 11.5367 11.5367 12.9586 12.9586 13.0621 13.0621 k = 0.5852-0.0492 0.4732 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9645 -10.9645 -0.8001 -0.8001 -0.1622 -0.1622 0.7575 0.7575 9.9109 9.9109 11.5425 11.5425 12.9237 12.9237 12.9832 12.9832 k = 0.5795-0.0459 0.4825 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9634 -10.9634 -0.7885 -0.7885 -0.1706 -0.1706 0.7415 0.7415 9.9785 9.9785 11.5491 11.5491 12.8788 12.8788 12.9042 12.9042 k = 0.5739-0.0426 0.4918 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9622 -10.9622 -0.7755 -0.7755 -0.1806 -0.1806 0.7246 0.7246 10.0538 10.0538 11.5567 11.5567 12.8025 12.8025 12.8487 12.8487 k = 0.5682-0.0394 0.5010 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9609 -10.9609 -0.7610 -0.7610 -0.1923 -0.1923 0.7074 0.7074 10.1361 10.1361 11.5653 11.5653 12.7125 12.7125 12.8002 12.8002 k = 0.5625-0.0361 0.5103 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9596 -10.9596 -0.7450 -0.7450 -0.2058 -0.2058 0.6901 0.6901 10.2247 10.2247 11.5750 11.5750 12.6200 12.6200 12.7490 12.7490 k = 0.5568-0.0328 0.5196 ( 4039 PWs) bands (ev): -41.8452 -41.8452 -10.9582 -10.9582 -0.7276 -0.7276 -0.2211 -0.2211 0.6733 0.6733 10.3190 10.3190 11.5857 11.5857 12.5269 12.5269 12.6947 12.6947 k = 0.5511-0.0295 0.5289 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9569 -10.9569 -0.7088 -0.7088 -0.2385 -0.2385 0.6572 0.6572 10.4179 10.4179 11.5977 11.5977 12.4345 12.4345 12.6373 12.6373 k = 0.5455-0.0262 0.5381 ( 4038 PWs) bands (ev): -41.8451 -41.8451 -10.9555 -10.9555 -0.6887 -0.6887 -0.2579 -0.2579 0.6423 0.6423 10.5202 10.5202 11.6112 11.6112 12.3439 12.3439 12.5770 12.5770 k = 0.5398-0.0230 0.5474 ( 4035 PWs) bands (ev): -41.8451 -41.8451 -10.9542 -10.9542 -0.6672 -0.6672 -0.2792 -0.2792 0.6287 0.6287 10.6246 10.6246 11.6263 11.6263 12.2562 12.2562 12.5143 12.5143 k = 0.5341-0.0197 0.5567 ( 4033 PWs) bands (ev): -41.8451 -41.8451 -10.9529 -10.9529 -0.6445 -0.6445 -0.3024 -0.3024 0.6168 0.6168 10.7289 10.7289 11.6435 11.6435 12.1731 12.1731 12.4493 12.4493 k = 0.5284-0.0164 0.5660 ( 4033 PWs) bands (ev): -41.8451 -41.8451 -10.9518 -10.9518 -0.6206 -0.6206 -0.3272 -0.3272 0.6067 0.6067 10.8303 10.8303 11.6632 11.6632 12.0966 12.0966 12.3823 12.3823 k = 0.5227-0.0131 0.5753 ( 4027 PWs) bands (ev): -41.8451 -41.8451 -10.9508 -10.9508 -0.5957 -0.5957 -0.3535 -0.3535 0.5985 0.5985 10.9249 10.9249 11.6856 11.6856 12.0302 12.0302 12.3138 12.3138 k = 0.5170-0.0098 0.5845 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9500 -10.9500 -0.5701 -0.5701 -0.3806 -0.3806 0.5922 0.5922 11.0073 11.0073 11.7097 11.7097 11.9798 11.9798 12.2440 12.2440 k = 0.5114-0.0066 0.5938 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9493 -10.9493 -0.5443 -0.5443 -0.4077 -0.4077 0.5878 0.5878 11.0713 11.0713 11.7310 11.7310 11.9557 11.9557 12.1732 12.1732 k = 0.5057-0.0033 0.6031 ( 4029 PWs) bands (ev): -41.8451 -41.8451 -10.9489 -10.9489 -0.5207 -0.5207 -0.4323 -0.4323 0.5852 0.5852 11.1110 11.1110 11.7420 11.7420 11.9704 11.9704 12.1024 12.1024 k = 0.5000-0.0000 0.6124 ( 3996 PWs) bands (ev): -41.8451 -41.8451 -10.9488 -10.9488 -0.5086 -0.5086 -0.4449 -0.4449 0.5843 0.5843 11.1240 11.1240 11.7437 11.7437 12.0117 12.0117 12.0446 12.0446 k = 0.5000-0.0000 0.6124 ( 3996 PWs) bands (ev): -41.8451 -41.8451 -10.9488 -10.9488 -0.5086 -0.5086 -0.4449 -0.4449 0.5843 0.5843 11.1240 11.1240 11.7437 11.7437 12.0117 12.0117 12.0446 12.0446 k = 0.5000 0.0066 0.6031 ( 4016 PWs) bands (ev): -41.8451 -41.8451 -10.9491 -10.9491 -0.5085 -0.5085 -0.4447 -0.4447 0.5861 0.5861 11.1219 11.1219 11.7191 11.7191 12.0234 12.0234 12.0597 12.0597 k = 0.5000 0.0131 0.5938 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9500 -10.9500 -0.5087 -0.5087 -0.4435 -0.4435 0.5912 0.5912 11.1158 11.1158 11.6600 11.6600 12.0427 12.0427 12.1061 12.1061 k = 0.5000 0.0197 0.5845 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9516 -10.9516 -0.5106 -0.5106 -0.4397 -0.4397 0.5997 0.5997 11.1061 11.1061 11.5851 11.5851 12.0665 12.0665 12.1673 12.1673 k = 0.5000 0.0262 0.5753 ( 4022 PWs) bands (ev): -41.8451 -41.8451 -10.9538 -10.9538 -0.5159 -0.5159 -0.4318 -0.4318 0.6113 0.6113 11.0933 11.0933 11.5028 11.5028 12.0972 12.0972 12.2317 12.2317 k = 0.5000 0.0328 0.5660 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9566 -10.9566 -0.5250 -0.5250 -0.4189 -0.4189 0.6259 0.6259 11.0783 11.0783 11.4164 11.4164 12.1348 12.1348 12.2947 12.2947 k = 0.5000 0.0394 0.5567 ( 4032 PWs) bands (ev): -41.8452 -41.8452 -10.9600 -10.9600 -0.5378 -0.5378 -0.4010 -0.4010 0.6430 0.6430 11.0617 11.0617 11.3276 11.3276 12.1787 12.1787 12.3539 12.3539 k = 0.5000 0.0459 0.5474 ( 4034 PWs) bands (ev): -41.8452 -41.8452 -10.9640 -10.9640 -0.5535 -0.5535 -0.3787 -0.3787 0.6625 0.6625 11.0441 11.0441 11.2373 11.2373 12.2281 12.2281 12.4078 12.4078 k = 0.5000 0.0525 0.5381 ( 4030 PWs) bands (ev): -41.8452 -41.8452 -10.9685 -10.9685 -0.5715 -0.5715 -0.3522 -0.3522 0.6840 0.6840 11.0262 11.0262 11.1460 11.1460 12.2826 12.2826 12.4549 12.4549 k = 0.5000 0.0590 0.5289 ( 4028 PWs) bands (ev): -41.8452 -41.8452 -10.9735 -10.9735 -0.5914 -0.5914 -0.3219 -0.3219 0.7073 0.7073 11.0080 11.0080 11.0544 11.0544 12.3414 12.3414 12.4944 12.4944 k = 0.5000 0.0656 0.5196 ( 4028 PWs) bands (ev): -41.8452 -41.8452 -10.9791 -10.9791 -0.6128 -0.6128 -0.2880 -0.2880 0.7321 0.7321 10.9594 10.9594 10.9933 10.9933 12.4039 12.4039 12.5251 12.5251 k = 0.5000 0.0722 0.5103 ( 4026 PWs) bands (ev): -41.8452 -41.8452 -10.9850 -10.9850 -0.6354 -0.6354 -0.2507 -0.2507 0.7581 0.7581 10.8672 10.8672 10.9763 10.9763 12.4694 12.4694 12.5467 12.5467 k = 0.5000 0.0787 0.5010 ( 4026 PWs) bands (ev): -41.8453 -41.8453 -10.9914 -10.9914 -0.6589 -0.6589 -0.2100 -0.2100 0.7850 0.7850 10.7739 10.7739 10.9612 10.9612 12.5324 12.5324 12.5633 12.5633 k = 0.5000 0.0853 0.4918 ( 4030 PWs) bands (ev): -41.8453 -41.8453 -10.9982 -10.9982 -0.6830 -0.6830 -0.1663 -0.1663 0.8127 0.8127 10.6804 10.6804 10.9476 10.9476 12.5502 12.5502 12.6172 12.6172 k = 0.5000 0.0919 0.4825 ( 4032 PWs) bands (ev): -41.8453 -41.8453 -11.0054 -11.0054 -0.7075 -0.7075 -0.1196 -0.1196 0.8410 0.8410 10.5865 10.5865 10.9357 10.9357 12.5401 12.5401 12.6903 12.6903 k = 0.5000 0.0984 0.4732 ( 4036 PWs) bands (ev): -41.8453 -41.8453 -11.0128 -11.0128 -0.7323 -0.7323 -0.0701 -0.0701 0.8695 0.8695 10.4925 10.4925 10.9254 10.9254 12.5178 12.5178 12.7668 12.7668 k = 0.5000 0.1050 0.4639 ( 4030 PWs) bands (ev): -41.8454 -41.8454 -11.0205 -11.0205 -0.7572 -0.7572 -0.0179 -0.0179 0.8983 0.8983 10.3983 10.3983 10.9168 10.9168 12.4847 12.4847 12.8456 12.8456 k = 0.5000 0.1115 0.4546 ( 4028 PWs) bands (ev): -41.8454 -41.8454 -11.0285 -11.0285 -0.7820 -0.7820 0.0367 0.0367 0.9271 0.9271 10.3039 10.3039 10.9101 10.9101 12.4418 12.4418 12.9262 12.9262 k = 0.5000 0.1181 0.4454 ( 4028 PWs) bands (ev): -41.8454 -41.8454 -11.0366 -11.0366 -0.8067 -0.8067 0.0935 0.0935 0.9558 0.9558 10.2094 10.2094 10.9051 10.9051 12.3903 12.3903 13.0083 13.0083 k = 0.5000 0.1247 0.4361 ( 4026 PWs) bands (ev): -41.8454 -41.8454 -11.0448 -11.0448 -0.8311 -0.8311 0.1524 0.1524 0.9842 0.9842 10.1146 10.1146 10.9020 10.9020 12.3312 12.3312 13.0916 13.0916 k = 0.5000 0.1312 0.4268 ( 4028 PWs) bands (ev): -41.8455 -41.8455 -11.0532 -11.0532 -0.8551 -0.8551 0.2131 0.2131 1.0122 1.0122 10.0198 10.0198 10.9006 10.9006 12.2659 12.2659 13.1759 13.1759 k = 0.5000 0.1378 0.4175 ( 4026 PWs) bands (ev): -41.8455 -41.8455 -11.0616 -11.0616 -0.8786 -0.8786 0.2754 0.2754 1.0398 1.0398 9.9249 9.9249 10.9009 10.9009 12.1959 12.1959 13.2608 13.2608 k = 0.5000 0.1443 0.4082 ( 4028 PWs) bands (ev): -41.8455 -41.8455 -11.0700 -11.0700 -0.9015 -0.9015 0.3391 0.3391 1.0669 1.0669 9.8299 9.8299 10.9029 10.9029 12.1223 12.1223 13.3462 13.3462 k = 0.5000 0.1509 0.3990 ( 4022 PWs) bands (ev): -41.8456 -41.8456 -11.0784 -11.0784 -0.9239 -0.9239 0.4038 0.4038 1.0932 1.0932 9.7351 9.7351 10.9065 10.9065 12.0465 12.0465 13.4316 13.4316 k = 0.5000 0.1575 0.3897 ( 4016 PWs) bands (ev): -41.8456 -41.8456 -11.0867 -11.0867 -0.9455 -0.9455 0.4693 0.4693 1.1189 1.1189 9.6405 9.6405 10.9115 10.9115 11.9696 11.9696 13.5170 13.5170 k = 0.5000 0.1640 0.3804 ( 4014 PWs) bands (ev): -41.8456 -41.8456 -11.0949 -11.0949 -0.9664 -0.9664 0.5354 0.5354 1.1437 1.1437 9.5463 9.5463 10.9179 10.9179 11.8926 11.8926 13.6018 13.6018 k = 0.5000 0.1706 0.3711 ( 4010 PWs) bands (ev): -41.8456 -41.8456 -11.1030 -11.1030 -0.9864 -0.9864 0.6015 0.6015 1.1677 1.1677 9.4527 9.4527 10.9255 10.9255 11.8166 11.8166 13.6858 13.6858 k = 0.5000 0.1771 0.3619 ( 4012 PWs) bands (ev): -41.8457 -41.8457 -11.1108 -11.1108 -1.0057 -1.0057 0.6675 0.6675 1.1907 1.1907 9.3602 9.3602 10.9342 10.9342 11.7422 11.7422 13.7687 13.7687 k = 0.5000 0.1837 0.3526 ( 4010 PWs) bands (ev): -41.8457 -41.8457 -11.1184 -11.1184 -1.0240 -1.0240 0.7330 0.7330 1.2128 1.2128 9.2689 9.2689 10.9438 10.9438 11.6702 11.6702 13.8500 13.8500 k = 0.5000 0.1903 0.3433 ( 4012 PWs) bands (ev): -41.8457 -41.8457 -11.1257 -11.1257 -1.0414 -1.0414 0.7975 0.7975 1.2339 1.2339 9.1793 9.1793 10.9542 10.9542 11.6011 11.6011 13.9294 13.9294 k = 0.5000 0.1968 0.3340 ( 4012 PWs) bands (ev): -41.8457 -41.8457 -11.1328 -11.1328 -1.0578 -1.0578 0.8606 0.8606 1.2539 1.2539 9.0918 9.0918 10.9652 10.9652 11.5354 11.5354 14.0065 14.0065 k = 0.5000 0.2034 0.3247 ( 4014 PWs) bands (ev): -41.8458 -41.8458 -11.1395 -11.1395 -1.0732 -1.0732 0.9220 0.9220 1.2728 1.2728 9.0070 9.0070 10.9765 10.9765 11.4735 11.4735 14.0808 14.0808 k = 0.5000 0.2099 0.3155 ( 4018 PWs) bands (ev): -41.8458 -41.8458 -11.1458 -11.1458 -1.0876 -1.0876 0.9811 0.9811 1.2907 1.2907 8.9252 8.9252 10.9881 10.9881 11.4156 11.4156 14.1519 14.1519 k = 0.5000 0.2165 0.3062 ( 4016 PWs) bands (ev): -41.8458 -41.8458 -11.1517 -11.1517 -1.1009 -1.1009 1.0375 1.0375 1.3075 1.3075 8.8471 8.8471 10.9996 10.9996 11.3620 11.3620 14.2194 14.2194 k = 0.5000 0.2231 0.2969 ( 4020 PWs) bands (ev): -41.8458 -41.8458 -11.1572 -11.1572 -1.1131 -1.1131 1.0906 1.0906 1.3234 1.3234 8.7733 8.7733 11.0110 11.0110 11.3128 11.3128 14.2829 14.2829 k = 0.5000 0.2296 0.2876 ( 4022 PWs) bands (ev): -41.8459 -41.8459 -11.1623 -11.1623 -1.1242 -1.1242 1.1399 1.1399 1.3382 1.3382 8.7042 8.7042 11.0220 11.0220 11.2681 11.2681 14.3418 14.3418 k = 0.5000 0.2362 0.2784 ( 4022 PWs) bands (ev): -41.8459 -41.8459 -11.1669 -11.1669 -1.1342 -1.1342 1.1849 1.1849 1.3523 1.3523 8.6405 8.6405 11.0325 11.0325 11.2281 11.2281 14.3959 14.3959 k = 0.5000 0.2427 0.2691 ( 4020 PWs) bands (ev): -41.8459 -41.8459 -11.1710 -11.1710 -1.1431 -1.1431 1.2248 1.2248 1.3656 1.3656 8.5828 8.5828 11.0422 11.0422 11.1927 11.1927 14.4446 14.4446 k = 0.5000 0.2493 0.2598 ( 4028 PWs) bands (ev): -41.8459 -41.8459 -11.1745 -11.1745 -1.1508 -1.1508 1.2592 1.2592 1.3784 1.3784 8.5315 8.5315 11.0510 11.0510 11.1621 11.1621 14.4876 14.4876 k = 0.5000 0.2559 0.2505 ( 4034 PWs) bands (ev): -41.8459 -41.8459 -11.1776 -11.1776 -1.1573 -1.1573 1.2875 1.2875 1.3909 1.3909 8.4872 8.4872 11.0587 11.0587 11.1362 11.1362 14.5246 14.5246 k = 0.5000 0.2624 0.2412 ( 4036 PWs) bands (ev): -41.8459 -41.8459 -11.1801 -11.1801 -1.1627 -1.1627 1.3095 1.3095 1.4027 1.4027 8.4503 8.4503 11.0652 11.0652 11.1150 11.1150 14.5553 14.5553 k = 0.5000 0.2690 0.2320 ( 4026 PWs) bands (ev): -41.8459 -41.8459 -11.1821 -11.1821 -1.1669 -1.1669 1.3255 1.3255 1.4134 1.4134 8.4211 8.4211 11.0704 11.0704 11.0985 11.0985 14.5794 14.5794 k = 0.5000 0.2756 0.2227 ( 4028 PWs) bands (ev): -41.8460 -41.8460 -11.1835 -11.1835 -1.1699 -1.1699 1.3361 1.3361 1.4220 1.4220 8.4001 8.4001 11.0742 11.0742 11.0867 11.0867 14.5967 14.5967 k = 0.5000 0.2821 0.2134 ( 4038 PWs) bands (ev): -41.8460 -41.8460 -11.1844 -11.1844 -1.1717 -1.1717 1.3421 1.3421 1.4276 1.4276 8.3874 8.3874 11.0765 11.0765 11.0797 11.0797 14.6072 14.6072 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1847 -11.1847 -1.1723 -1.1723 1.3441 1.3441 1.4296 1.4296 8.3831 8.3831 11.0770 11.0770 11.0776 11.0776 14.6107 14.6107 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1847 -11.1847 -1.1723 -1.1723 1.3441 1.3441 1.4296 1.4296 8.3831 8.3831 11.0770 11.0770 11.0776 11.0776 14.6107 14.6107 k = 0.4967 0.2868 0.2149 ( 4038 PWs) bands (ev): -41.8460 -41.8460 -11.1844 -11.1844 -1.1717 -1.1717 1.3421 1.3421 1.4276 1.4276 8.3874 8.3874 11.0765 11.0765 11.0797 11.0797 14.6072 14.6072 k = 0.4934 0.2849 0.2256 ( 4029 PWs) bands (ev): -41.8460 -41.8460 -11.1835 -11.1835 -1.1699 -1.1699 1.3361 1.3361 1.4220 1.4220 8.4002 8.4002 11.0742 11.0742 11.0867 11.0867 14.5967 14.5967 k = 0.4901 0.2830 0.2364 ( 4027 PWs) bands (ev): -41.8459 -41.8459 -11.1821 -11.1821 -1.1669 -1.1669 1.3254 1.3254 1.4133 1.4133 8.4214 8.4214 11.0705 11.0705 11.0985 11.0985 14.5792 14.5792 k = 0.4868 0.2811 0.2471 ( 4036 PWs) bands (ev): -41.8459 -41.8459 -11.1801 -11.1801 -1.1627 -1.1627 1.3093 1.3093 1.4026 1.4026 8.4506 8.4506 11.0654 11.0654 11.1150 11.1150 14.5550 14.5550 k = 0.4836 0.2792 0.2578 ( 4036 PWs) bands (ev): -41.8459 -41.8459 -11.1776 -11.1776 -1.1573 -1.1573 1.2871 1.2871 1.3908 1.3908 8.4877 8.4877 11.0591 11.0591 11.1360 11.1360 14.5241 14.5241 k = 0.4803 0.2773 0.2686 ( 4030 PWs) bands (ev): -41.8459 -41.8459 -11.1745 -11.1745 -1.1507 -1.1507 1.2585 1.2585 1.3785 1.3785 8.5322 8.5322 11.0519 11.0519 11.1616 11.1616 14.4869 14.4869 k = 0.4770 0.2754 0.2793 ( 4024 PWs) bands (ev): -41.8459 -41.8459 -11.1709 -11.1709 -1.1429 -1.1429 1.2237 1.2237 1.3658 1.3658 8.5836 8.5836 11.0440 11.0440 11.1917 11.1917 14.4437 14.4437 k = 0.4737 0.2735 0.2901 ( 4022 PWs) bands (ev): -41.8459 -41.8459 -11.1668 -11.1668 -1.1340 -1.1340 1.1832 1.1832 1.3528 1.3528 8.6413 8.6413 11.0357 11.0357 11.2261 11.2261 14.3946 14.3946 k = 0.4704 0.2716 0.3008 ( 4024 PWs) bands (ev): -41.8459 -41.8459 -11.1622 -11.1622 -1.1240 -1.1240 1.1375 1.1375 1.3393 1.3393 8.7047 8.7047 11.0275 11.0275 11.2648 11.2648 14.3402 14.3402 k = 0.4671 0.2697 0.3116 ( 4026 PWs) bands (ev): -41.8459 -41.8459 -11.1571 -11.1571 -1.1128 -1.1128 1.0873 1.0873 1.3251 1.3251 8.7730 8.7730 11.0197 11.0197 11.3076 11.3076 14.2808 14.2808 k = 0.4638 0.2678 0.3223 ( 4021 PWs) bands (ev): -41.8458 -41.8458 -11.1516 -11.1516 -1.1005 -1.1005 1.0331 1.0331 1.3102 1.3102 8.8454 8.8454 11.0129 11.0129 11.3543 11.3543 14.2168 14.2168 k = 0.4605 0.2659 0.3330 ( 4016 PWs) bands (ev): -41.8458 -41.8458 -11.1456 -11.1456 -1.0872 -1.0872 0.9755 0.9755 1.2946 1.2946 8.9211 8.9211 11.0077 11.0077 11.4049 11.4049 14.1486 14.1486 k = 0.4572 0.2640 0.3438 ( 4016 PWs) bands (ev): -41.8458 -41.8458 -11.1392 -11.1392 -1.0728 -1.0728 0.9149 0.9149 1.2783 1.2783 8.9989 8.9989 11.0048 11.0048 11.4592 11.4592 14.0767 14.0767 k = 0.4539 0.2621 0.3545 ( 4015 PWs) bands (ev): -41.8458 -41.8458 -11.1325 -11.1325 -1.0574 -1.0574 0.8519 0.8519 1.2612 1.2612 9.0779 9.0779 11.0049 11.0049 11.5169 11.5169 14.0015 14.0015 k = 0.4507 0.2602 0.3653 ( 4005 PWs) bands (ev): -41.8457 -41.8457 -11.1255 -11.1255 -1.0410 -1.0410 0.7870 0.7870 1.2435 1.2435 9.1568 9.1568 11.0089 11.0089 11.5780 11.5780 13.9233 13.9233 k = 0.4474 0.2583 0.3760 ( 4007 PWs) bands (ev): -41.8457 -41.8457 -11.1181 -11.1181 -1.0237 -1.0237 0.7205 0.7205 1.2252 1.2252 9.2344 9.2344 11.0178 11.0178 11.6421 11.6421 13.8428 13.8428 k = 0.4441 0.2564 0.3868 ( 4007 PWs) bands (ev): -41.8457 -41.8457 -11.1105 -11.1105 -1.0056 -1.0056 0.6529 0.6529 1.2064 1.2064 9.3092 9.3092 11.0325 11.0325 11.7092 11.7092 13.7602 13.7602 k = 0.4408 0.2545 0.3975 ( 4009 PWs) bands (ev): -41.8456 -41.8456 -11.1027 -11.1027 -0.9866 -0.9866 0.5846 0.5846 1.1871 1.1871 9.3800 9.3800 11.0539 11.0539 11.7788 11.7788 13.6760 13.6760 k = 0.4375 0.2526 0.4082 ( 4007 PWs) bands (ev): -41.8456 -41.8456 -11.0946 -11.0946 -0.9670 -0.9670 0.5161 0.5161 1.1674 1.1674 9.4455 9.4455 11.0829 11.0829 11.8509 11.8509 13.5908 13.5908 k = 0.4342 0.2507 0.4190 ( 4007 PWs) bands (ev): -41.8456 -41.8456 -11.0865 -11.0865 -0.9467 -0.9467 0.4478 0.4478 1.1474 1.1474 9.5046 9.5046 11.1202 11.1202 11.9252 11.9252 13.5049 13.5049 k = 0.4309 0.2488 0.4297 ( 4007 PWs) bands (ev): -41.8455 -41.8455 -11.0782 -11.0782 -0.9260 -0.9260 0.3801 0.3801 1.1272 1.1272 9.5564 9.5564 11.1659 11.1659 12.0014 12.0014 13.4190 13.4190 k = 0.4276 0.2469 0.4405 ( 4004 PWs) bands (ev): -41.8455 -41.8455 -11.0699 -11.0699 -0.9050 -0.9050 0.3134 0.3134 1.1068 1.1068 9.6005 9.6005 11.2200 11.2200 12.0793 12.0793 13.3336 13.3336 k = 0.4243 0.2450 0.4512 ( 4002 PWs) bands (ev): -41.8455 -41.8455 -11.0615 -11.0615 -0.8838 -0.8838 0.2482 0.2482 1.0864 1.0864 9.6368 9.6368 11.2816 11.2816 12.1585 12.1585 13.2495 13.2495 k = 0.4211 0.2431 0.4620 ( 4006 PWs) bands (ev): -41.8455 -41.8455 -11.0532 -11.0532 -0.8627 -0.8627 0.1850 0.1850 1.0659 1.0659 9.6656 9.6656 11.3496 11.3496 12.2388 12.2388 13.1675 13.1675 k = 0.4178 0.2412 0.4727 ( 4010 PWs) bands (ev): -41.8454 -41.8454 -11.0450 -11.0450 -0.8420 -0.8420 0.1242 0.1242 1.0455 1.0455 9.6874 9.6874 11.4220 11.4220 12.3200 12.3200 13.0888 13.0888 k = 0.4145 0.2393 0.4835 ( 4010 PWs) bands (ev): -41.8454 -41.8454 -11.0370 -11.0370 -0.8221 -0.8221 0.0665 0.0665 1.0253 1.0253 9.7031 9.7031 11.4964 11.4964 12.4016 12.4016 13.0147 13.0147 k = 0.4112 0.2374 0.4942 ( 4016 PWs) bands (ev): -41.8454 -41.8454 -11.0291 -11.0291 -0.8035 -0.8035 0.0126 0.0126 1.0053 1.0053 9.7135 9.7135 11.5698 11.5698 12.4834 12.4834 12.9472 12.9472 k = 0.4079 0.2355 0.5049 ( 4022 PWs) bands (ev): -41.8454 -41.8454 -11.0214 -11.0214 -0.7867 -0.7867 -0.0368 -0.0368 0.9856 0.9856 9.7195 9.7195 11.6384 11.6384 12.5652 12.5652 12.8888 12.8888 k = 0.4046 0.2336 0.5157 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0140 -11.0140 -0.7726 -0.7726 -0.0807 -0.0807 0.9662 0.9662 9.7219 9.7219 11.6980 11.6980 12.6464 12.6464 12.8426 12.8426 k = 0.4013 0.2317 0.5264 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0070 -11.0070 -0.7619 -0.7619 -0.1183 -0.1183 0.9472 0.9472 9.7215 9.7215 11.7438 11.7438 12.7264 12.7264 12.8125 12.8125 k = 0.3980 0.2298 0.5372 ( 4024 PWs) bands (ev): -41.8453 -41.8453 -11.0003 -11.0003 -0.7556 -0.7556 -0.1485 -0.1485 0.9288 0.9288 9.7190 9.7190 11.7717 11.7717 12.7908 12.7908 12.8155 12.8155 k = 0.3947 0.2279 0.5479 ( 4032 PWs) bands (ev): -41.8453 -41.8453 -10.9941 -10.9941 -0.7542 -0.7542 -0.1704 -0.1704 0.9109 0.9109 9.7149 9.7149 11.7794 11.7794 12.8035 12.8035 12.8883 12.8883 k = 0.3914 0.2260 0.5587 ( 4029 PWs) bands (ev): -41.8452 -41.8452 -10.9884 -10.9884 -0.7581 -0.7581 -0.1837 -0.1837 0.8936 0.8936 9.7097 9.7097 11.7671 11.7671 12.8285 12.8285 12.9651 12.9651 k = 0.3882 0.2241 0.5694 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9832 -10.9832 -0.7673 -0.7673 -0.1885 -0.1885 0.8769 0.8769 9.7040 9.7040 11.7377 11.7377 12.8667 12.8667 13.0406 13.0406 k = 0.3849 0.2222 0.5801 ( 4033 PWs) bands (ev): -41.8452 -41.8452 -10.9785 -10.9785 -0.7809 -0.7809 -0.1852 -0.1852 0.8610 0.8610 9.6980 9.6980 11.6950 11.6950 12.9132 12.9132 13.1144 13.1144 k = 0.3816 0.2203 0.5909 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9745 -10.9745 -0.7981 -0.7981 -0.1748 -0.1748 0.8458 0.8458 9.6921 9.6921 11.6427 11.6427 12.9629 12.9629 13.1862 13.1862 k = 0.3783 0.2184 0.6016 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9711 -10.9711 -0.8175 -0.8175 -0.1586 -0.1586 0.8314 0.8314 9.6865 9.6865 11.5839 11.5839 13.0115 13.0115 13.2558 13.2558 k = 0.3750 0.2165 0.6124 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.6250-0.0722 0.4082 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9684 -10.9684 -0.8381 -0.8381 -0.1376 -0.1376 0.8179 0.8179 9.6815 9.6815 11.5210 11.5210 13.0557 13.0557 13.3232 13.3232 k = 0.6193-0.0820 0.4082 ( 4039 PWs) bands (ev): -41.8452 -41.8452 -10.9646 -10.9646 -0.8734 -0.8734 -0.0971 -0.0971 0.7956 0.7956 9.6736 9.6736 11.4083 11.4083 13.1265 13.1265 13.4390 13.4390 k = 0.6136-0.0919 0.4082 ( 4039 PWs) bands (ev): -41.8452 -41.8452 -10.9612 -10.9612 -0.9073 -0.9073 -0.0556 -0.0556 0.7740 0.7740 9.6658 9.6658 11.2931 11.2931 13.1969 13.1969 13.5578 13.5578 k = 0.6080-0.1017 0.4082 ( 4035 PWs) bands (ev): -41.8452 -41.8452 -10.9582 -10.9582 -0.9397 -0.9397 -0.0134 -0.0134 0.7531 0.7531 9.6580 9.6580 11.1766 11.1766 13.2666 13.2666 13.6795 13.6795 k = 0.6023-0.1115 0.4082 ( 4031 PWs) bands (ev): -41.8452 -41.8452 -10.9555 -10.9555 -0.9707 -0.9707 0.0291 0.0291 0.7331 0.7331 9.6502 9.6502 11.0600 11.0600 13.3354 13.3354 13.8039 13.8039 k = 0.5966-0.1214 0.4082 ( 4031 PWs) bands (ev): -41.8451 -41.8451 -10.9531 -10.9531 -1.0002 -1.0002 0.0719 0.0719 0.7139 0.7139 9.6424 9.6424 10.9444 10.9444 13.4029 13.4029 13.9306 13.9306 k = 0.5909-0.1312 0.4082 ( 4031 PWs) bands (ev): -41.8451 -41.8451 -10.9510 -10.9510 -1.0282 -1.0282 0.1145 0.1145 0.6957 0.6957 9.6345 9.6345 10.8308 10.8308 13.4690 13.4690 14.0595 14.0595 k = 0.5852-0.1411 0.4082 ( 4027 PWs) bands (ev): -41.8451 -41.8451 -10.9492 -10.9492 -1.0546 -1.0546 0.1566 0.1566 0.6784 0.6784 9.6264 9.6264 10.7202 10.7202 13.5333 13.5333 14.1903 14.1903 k = 0.5795-0.1509 0.4082 ( 4021 PWs) bands (ev): -41.8451 -41.8451 -10.9476 -10.9476 -1.0794 -1.0794 0.1979 0.1979 0.6622 0.6622 9.6179 9.6179 10.6137 10.6137 13.5956 13.5956 14.3227 14.3227 k = 0.5739-0.1607 0.4082 ( 4025 PWs) bands (ev): -41.8451 -41.8451 -10.9462 -10.9462 -1.1026 -1.1026 0.2382 0.2382 0.6470 0.6470 9.6090 9.6090 10.5121 10.5121 13.6554 13.6554 14.4561 14.4561 k = 0.5682-0.1706 0.4082 ( 4025 PWs) bands (ev): -41.8451 -41.8451 -10.9450 -10.9450 -1.1242 -1.1242 0.2770 0.2770 0.6329 0.6329 9.5996 9.5996 10.4162 10.4162 13.7126 13.7126 14.5902 14.5902 k = 0.5625-0.1804 0.4082 ( 4025 PWs) bands (ev): -41.8451 -41.8451 -10.9440 -10.9440 -1.1441 -1.1441 0.3140 0.3140 0.6200 0.6200 9.5894 9.5894 10.3269 10.3269 13.7667 13.7667 14.7243 14.7243 k = 0.5568-0.1903 0.4082 ( 4017 PWs) bands (ev): -41.8451 -41.8451 -10.9432 -10.9432 -1.1624 -1.1624 0.3489 0.3489 0.6084 0.6084 9.5784 9.5784 10.2451 10.2451 13.8174 13.8174 14.8576 14.8576 k = 0.5511-0.2001 0.4082 ( 4025 PWs) bands (ev): -41.8451 -41.8451 -10.9425 -10.9425 -1.1789 -1.1789 0.3812 0.3812 0.5982 0.5982 9.5664 9.5664 10.1712 10.1712 13.8645 13.8645 14.9893 14.9893 k = 0.5455-0.2099 0.4082 ( 4031 PWs) bands (ev): -41.8451 -41.8451 -10.9419 -10.9419 -1.1938 -1.1938 0.4106 0.4106 0.5895 0.5895 9.5533 9.5533 10.1060 10.1060 13.9077 13.9077 15.1180 15.1180 k = 0.5398-0.2198 0.4082 ( 4031 PWs) bands (ev): -41.8451 -41.8451 -10.9415 -10.9415 -1.2069 -1.2069 0.4365 0.4365 0.5825 0.5825 9.5394 9.5394 10.0497 10.0497 13.9466 13.9466 15.2424 15.2424 k = 0.5341-0.2296 0.4082 ( 4024 PWs) bands (ev): -41.8451 -41.8451 -10.9411 -10.9411 -1.2184 -1.2184 0.4586 0.4586 0.5774 0.5774 9.5250 9.5250 10.0024 10.0024 13.9809 13.9809 15.3603 15.3603 k = 0.5284-0.2395 0.4082 ( 4024 PWs) bands (ev): -41.8451 -41.8451 -10.9408 -10.9408 -1.2280 -1.2280 0.4762 0.4762 0.5745 0.5745 9.5106 9.5106 9.9639 9.9639 14.0104 14.0104 15.4694 15.4694 k = 0.5227-0.2493 0.4082 ( 4020 PWs) bands (ev): -41.8451 -41.8451 -10.9406 -10.9406 -1.2360 -1.2360 0.4893 0.4893 0.5738 0.5738 9.4971 9.4971 9.9337 9.9337 14.0349 14.0349 15.5663 15.5663 k = 0.5170-0.2592 0.4082 ( 4030 PWs) bands (ev): -41.8451 -41.8451 -10.9404 -10.9404 -1.2421 -1.2421 0.4979 0.4979 0.5750 0.5750 9.4853 9.4853 9.9112 9.9112 14.0542 14.0542 15.6471 15.6471 k = 0.5114-0.2690 0.4082 ( 4026 PWs) bands (ev): -41.8451 -41.8451 -10.9403 -10.9403 -1.2465 -1.2465 0.5030 0.5030 0.5771 0.5771 9.4761 9.4761 9.8957 9.8957 14.0680 14.0680 15.7067 15.7067 k = 0.5057-0.2788 0.4082 ( 4028 PWs) bands (ev): -41.8451 -41.8451 -10.9402 -10.9402 -1.2492 -1.2492 0.5055 0.5055 0.5789 0.5789 9.4703 9.4703 9.8867 9.8867 14.0764 14.0764 15.7391 15.7391 k = 0.5000-0.2887 0.4082 ( 4040 PWs) bands (ev): -41.8451 -41.8451 -10.9402 -10.9402 -1.2501 -1.2501 0.5062 0.5062 0.5796 0.5796 9.4683 9.4683 9.8837 9.8837 14.0792 14.0792 15.7474 15.7474 Writing output data file LiCl.save init_run : 0.14s CPU 0.27s WALL ( 1 calls) electrons : 45.55s CPU 47.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.54s CPU 47.73s 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 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 408 calls) cegterg : 40.65s CPU 41.29s WALL ( 430 calls) Called by sum_band: Called by *egterg: h_psi : 29.98s CPU 30.56s WALL ( 5950 calls) s_psi : 0.49s CPU 0.54s WALL ( 5950 calls) g_psi : 0.08s CPU 0.08s WALL ( 5112 calls) cdiaghg : 10.82s CPU 10.77s WALL ( 5520 calls) cegterg:over : 0.96s CPU 1.03s WALL ( 5112 calls) cegterg:upda : 0.72s CPU 0.84s WALL ( 5112 calls) cegterg:last : 0.50s CPU 0.50s WALL ( 1253 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 5520 calls) cdiaghg:inve : 0.18s CPU 0.13s WALL ( 5520 calls) cdiaghg:para : 0.79s CPU 0.79s WALL ( 11040 calls) Called by h_psi: h_psi:vloc : 28.62s CPU 29.25s WALL ( 5950 calls) h_psi:vnl : 1.33s CPU 1.27s WALL ( 5950 calls) add_vuspsi : 0.68s CPU 0.64s WALL ( 5950 calls) General routines calbec : 0.63s CPU 0.62s WALL ( 5950 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 27.28s CPU 27.82s WALL ( 275204 calls) davcio : 0.10s CPU 0.12s WALL ( 816 calls) Parallel routines fft_scatter : 8.40s CPU 8.87s WALL ( 275219 calls) PWSCF : 0m53.81s CPU 1m18.27s WALL This run was terminated on: 17: 6: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=