Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:51 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: ./NaLi2N.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 39 39 11 961 961 143 Max 40 40 12 967 967 147 Sum 1405 1405 397 34717 34717 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.0353 a.u. unit-cell volume = 246.2247 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.035293 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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= 399 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0083333 -0.0048113 0.0068041), wk = 0.0025063 k( 3) = ( 0.0166667 -0.0096225 0.0136083), wk = 0.0025063 k( 4) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0025063 k( 5) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0025063 k( 6) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0025063 k( 7) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0025063 k( 8) = ( 0.0583333 -0.0336788 0.0476290), wk = 0.0025063 k( 9) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0025063 k( 10) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0025063 k( 11) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0025063 k( 12) = ( 0.0916667 -0.0529238 0.0748455), wk = 0.0025063 k( 13) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0025063 k( 14) = ( 0.1083333 -0.0625463 0.0884538), wk = 0.0025063 k( 15) = ( 0.1166667 -0.0673575 0.0952579), wk = 0.0025063 k( 16) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0025063 k( 17) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0025063 k( 18) = ( 0.1416667 -0.0817913 0.1156704), wk = 0.0025063 k( 19) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0025063 k( 20) = ( 0.1583333 -0.0914138 0.1292786), wk = 0.0025063 k( 21) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0025063 k( 22) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0025063 k( 23) = ( 0.1833333 -0.1058475 0.1496910), wk = 0.0025063 k( 24) = ( 0.1916667 -0.1106588 0.1564952), wk = 0.0025063 k( 25) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0025063 k( 26) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0025063 k( 27) = ( 0.2166667 -0.1250926 0.1769076), wk = 0.0025063 k( 28) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0025063 k( 29) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0025063 k( 30) = ( 0.2416667 -0.1395263 0.1973200), wk = 0.0025063 k( 31) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025063 k( 32) = ( 0.2583333 -0.1491488 0.2109283), wk = 0.0025063 k( 33) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0025063 k( 34) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0025063 k( 35) = ( 0.2833333 -0.1635826 0.2313407), wk = 0.0025063 k( 36) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0025063 k( 37) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0025063 k( 38) = ( 0.3083333 -0.1780163 0.2517531), wk = 0.0025063 k( 39) = ( 0.3166667 -0.1828276 0.2585573), wk = 0.0025063 k( 40) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0025063 k( 41) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0025063 k( 42) = ( 0.3416667 -0.1972613 0.2789697), wk = 0.0025063 k( 43) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0025063 k( 44) = ( 0.3583333 -0.2068838 0.2925779), wk = 0.0025063 k( 45) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0025063 k( 46) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0025063 k( 47) = ( 0.3833333 -0.2213176 0.3129904), wk = 0.0025063 k( 48) = ( 0.3916667 -0.2261289 0.3197945), wk = 0.0025063 k( 49) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0025063 k( 50) = ( 0.4083333 -0.2357514 0.3334028), wk = 0.0025063 k( 51) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0025063 k( 52) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0025063 k( 53) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0025063 k( 54) = ( 0.4416667 -0.2549964 0.3606193), wk = 0.0025063 k( 55) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0025063 k( 56) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0025063 k( 57) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0025063 k( 58) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0025063 k( 59) = ( 0.4833333 -0.2790526 0.3946400), wk = 0.0025063 k( 60) = ( 0.4916667 -0.2838639 0.4014442), wk = 0.0025063 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 k( 62) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 k( 63) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025063 k( 64) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025063 k( 65) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025063 k( 66) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025063 k( 67) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025063 k( 68) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025063 k( 69) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025063 k( 70) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025063 k( 71) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025063 k( 72) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025063 k( 73) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025063 k( 74) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025063 k( 75) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025063 k( 76) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025063 k( 77) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025063 k( 78) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025063 k( 79) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025063 k( 80) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025063 k( 81) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025063 k( 82) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025063 k( 83) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025063 k( 84) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025063 k( 85) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025063 k( 86) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025063 k( 87) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025063 k( 88) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025063 k( 89) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025063 k( 90) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025063 k( 91) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025063 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 93) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 94) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0025063 k( 95) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0025063 k( 96) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0025063 k( 97) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0025063 k( 98) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0025063 k( 99) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0025063 k( 100) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0025063 k( 101) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0025063 k( 102) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0025063 k( 103) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0025063 k( 104) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0025063 k( 105) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0025063 k( 106) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0025063 k( 107) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0025063 k( 108) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0025063 k( 109) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0025063 k( 110) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0025063 k( 111) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0025063 k( 112) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0025063 k( 113) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0025063 k( 114) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0025063 k( 115) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 116) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 117) = ( 0.3691406 0.2131234 0.6028041), wk = 0.0025063 k( 118) = ( 0.3632812 0.2097405 0.5932358), wk = 0.0025063 k( 119) = ( 0.3574219 0.2063576 0.5836675), wk = 0.0025063 k( 120) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0025063 k( 121) = ( 0.3457031 0.1995918 0.5645308), wk = 0.0025063 k( 122) = ( 0.3398438 0.1962089 0.5549625), wk = 0.0025063 k( 123) = ( 0.3339844 0.1928260 0.5453942), wk = 0.0025063 k( 124) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0025063 k( 125) = ( 0.3222656 0.1860601 0.5262576), wk = 0.0025063 k( 126) = ( 0.3164062 0.1826772 0.5166892), wk = 0.0025063 k( 127) = ( 0.3105469 0.1792943 0.5071209), wk = 0.0025063 k( 128) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0025063 k( 129) = ( 0.2988281 0.1725285 0.4879843), wk = 0.0025063 k( 130) = ( 0.2929688 0.1691456 0.4784160), wk = 0.0025063 k( 131) = ( 0.2871094 0.1657627 0.4688477), wk = 0.0025063 k( 132) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0025063 k( 133) = ( 0.2753906 0.1589968 0.4497110), wk = 0.0025063 k( 134) = ( 0.2695312 0.1556139 0.4401427), wk = 0.0025063 k( 135) = ( 0.2636719 0.1522310 0.4305744), wk = 0.0025063 k( 136) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0025063 k( 137) = ( 0.2519531 0.1454652 0.4114377), wk = 0.0025063 k( 138) = ( 0.2460938 0.1420823 0.4018694), wk = 0.0025063 k( 139) = ( 0.2402344 0.1386994 0.3923011), wk = 0.0025063 k( 140) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0025063 k( 141) = ( 0.2285156 0.1319336 0.3731645), wk = 0.0025063 k( 142) = ( 0.2226562 0.1285506 0.3635961), wk = 0.0025063 k( 143) = ( 0.2167969 0.1251677 0.3540278), wk = 0.0025063 k( 144) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0025063 k( 145) = ( 0.2050781 0.1184019 0.3348912), wk = 0.0025063 k( 146) = ( 0.1992188 0.1150190 0.3253229), wk = 0.0025063 k( 147) = ( 0.1933594 0.1116361 0.3157545), wk = 0.0025063 k( 148) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025063 k( 149) = ( 0.1816406 0.1048703 0.2966179), wk = 0.0025063 k( 150) = ( 0.1757812 0.1014874 0.2870496), wk = 0.0025063 k( 151) = ( 0.1699219 0.0981044 0.2774813), wk = 0.0025063 k( 152) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0025063 k( 153) = ( 0.1582031 0.0913386 0.2583446), wk = 0.0025063 k( 154) = ( 0.1523438 0.0879557 0.2487763), wk = 0.0025063 k( 155) = ( 0.1464844 0.0845728 0.2392080), wk = 0.0025063 k( 156) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0025063 k( 157) = ( 0.1347656 0.0778070 0.2200713), wk = 0.0025063 k( 158) = ( 0.1289062 0.0744241 0.2105030), wk = 0.0025063 k( 159) = ( 0.1230469 0.0710412 0.2009347), wk = 0.0025063 k( 160) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0025063 k( 161) = ( 0.1113281 0.0642753 0.1817981), wk = 0.0025063 k( 162) = ( 0.1054688 0.0608924 0.1722297), wk = 0.0025063 k( 163) = ( 0.0996094 0.0575095 0.1626614), wk = 0.0025063 k( 164) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0025063 k( 165) = ( 0.0878906 0.0507437 0.1435248), wk = 0.0025063 k( 166) = ( 0.0820312 0.0473608 0.1339565), wk = 0.0025063 k( 167) = ( 0.0761719 0.0439778 0.1243882), wk = 0.0025063 k( 168) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0025063 k( 169) = ( 0.0644531 0.0372120 0.1052515), wk = 0.0025063 k( 170) = ( 0.0585938 0.0338291 0.0956832), wk = 0.0025063 k( 171) = ( 0.0527344 0.0304462 0.0861149), wk = 0.0025063 k( 172) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0025063 k( 173) = ( 0.0410156 0.0236804 0.0669782), wk = 0.0025063 k( 174) = ( 0.0351562 0.0202975 0.0574099), wk = 0.0025063 k( 175) = ( 0.0292969 0.0169146 0.0478416), wk = 0.0025063 k( 176) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0025063 k( 177) = ( 0.0175781 0.0101487 0.0287050), wk = 0.0025063 k( 178) = ( 0.0117188 0.0067658 0.0191366), wk = 0.0025063 k( 179) = ( 0.0058594 0.0033829 0.0095683), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 182) = ( 0.0096154 0.0055514 0.0039255), wk = 0.0025063 k( 183) = ( 0.0192308 0.0111029 0.0078509), wk = 0.0025063 k( 184) = ( 0.0288462 0.0166543 0.0117764), wk = 0.0025063 k( 185) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0025063 k( 186) = ( 0.0480769 0.0277572 0.0196273), wk = 0.0025063 k( 187) = ( 0.0576923 0.0333087 0.0235528), wk = 0.0025063 k( 188) = ( 0.0673077 0.0388601 0.0274782), wk = 0.0025063 k( 189) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0025063 k( 190) = ( 0.0865385 0.0499630 0.0353292), wk = 0.0025063 k( 191) = ( 0.0961538 0.0555145 0.0392546), wk = 0.0025063 k( 192) = ( 0.1057692 0.0610659 0.0431801), wk = 0.0025063 k( 193) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0025063 k( 194) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0025063 k( 195) = ( 0.1346154 0.0777202 0.0549565), wk = 0.0025063 k( 196) = ( 0.1442308 0.0832717 0.0588820), wk = 0.0025063 k( 197) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0025063 k( 198) = ( 0.1634615 0.0943746 0.0667329), wk = 0.0025063 k( 199) = ( 0.1730769 0.0999260 0.0706584), wk = 0.0025063 k( 200) = ( 0.1826923 0.1054775 0.0745838), wk = 0.0025063 k( 201) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0025063 k( 202) = ( 0.2019231 0.1165803 0.0824348), wk = 0.0025063 k( 203) = ( 0.2115385 0.1221318 0.0863602), wk = 0.0025063 k( 204) = ( 0.2211539 0.1276832 0.0902857), wk = 0.0025063 k( 205) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0025063 k( 206) = ( 0.2403846 0.1387861 0.0981366), wk = 0.0025063 k( 207) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025063 k( 208) = ( 0.2596154 0.1498890 0.1059875), wk = 0.0025063 k( 209) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0025063 k( 210) = ( 0.2788462 0.1609919 0.1138385), wk = 0.0025063 k( 211) = ( 0.2884615 0.1665433 0.1177639), wk = 0.0025063 k( 212) = ( 0.2980769 0.1720948 0.1216894), wk = 0.0025063 k( 213) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0025063 k( 214) = ( 0.3173077 0.1831977 0.1295403), wk = 0.0025063 k( 215) = ( 0.3269231 0.1887491 0.1334658), wk = 0.0025063 k( 216) = ( 0.3365385 0.1943006 0.1373913), wk = 0.0025063 k( 217) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0025063 k( 218) = ( 0.3557692 0.2054035 0.1452422), wk = 0.0025063 k( 219) = ( 0.3653846 0.2109549 0.1491676), wk = 0.0025063 k( 220) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0025063 k( 221) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0025063 k( 222) = ( 0.3942308 0.2276092 0.1609440), wk = 0.0025063 k( 223) = ( 0.4038462 0.2331607 0.1648695), wk = 0.0025063 k( 224) = ( 0.4134615 0.2387121 0.1687950), wk = 0.0025063 k( 225) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0025063 k( 226) = ( 0.4326923 0.2498150 0.1766459), wk = 0.0025063 k( 227) = ( 0.4423077 0.2553665 0.1805714), wk = 0.0025063 k( 228) = ( 0.4519231 0.2609179 0.1844968), wk = 0.0025063 k( 229) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0025063 k( 230) = ( 0.4711538 0.2720208 0.1923478), wk = 0.0025063 k( 231) = ( 0.4807692 0.2775722 0.1962732), wk = 0.0025063 k( 232) = ( 0.4903846 0.2831237 0.2001987), wk = 0.0025063 k( 233) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 234) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 235) = ( 0.5033784 0.2789226 0.2096410), wk = 0.0025063 k( 236) = ( 0.5067568 0.2691701 0.2151579), wk = 0.0025063 k( 237) = ( 0.5101351 0.2594175 0.2206748), wk = 0.0025063 k( 238) = ( 0.5135135 0.2496650 0.2261916), wk = 0.0025063 k( 239) = ( 0.5168919 0.2399124 0.2317085), wk = 0.0025063 k( 240) = ( 0.5202703 0.2301599 0.2372254), wk = 0.0025063 k( 241) = ( 0.5236487 0.2204074 0.2427422), wk = 0.0025063 k( 242) = ( 0.5270270 0.2106548 0.2482591), wk = 0.0025063 k( 243) = ( 0.5304054 0.2009023 0.2537760), wk = 0.0025063 k( 244) = ( 0.5337838 0.1911498 0.2592928), wk = 0.0025063 k( 245) = ( 0.5371622 0.1813972 0.2648097), wk = 0.0025063 k( 246) = ( 0.5405405 0.1716447 0.2703266), wk = 0.0025063 k( 247) = ( 0.5439189 0.1618921 0.2758434), wk = 0.0025063 k( 248) = ( 0.5472973 0.1521396 0.2813603), wk = 0.0025063 k( 249) = ( 0.5506757 0.1423871 0.2868772), wk = 0.0025063 k( 250) = ( 0.5540540 0.1326345 0.2923940), wk = 0.0025063 k( 251) = ( 0.5574324 0.1228820 0.2979109), wk = 0.0025063 k( 252) = ( 0.5608108 0.1131294 0.3034278), wk = 0.0025063 k( 253) = ( 0.5641892 0.1033769 0.3089447), wk = 0.0025063 k( 254) = ( 0.5675676 0.0936244 0.3144615), wk = 0.0025063 k( 255) = ( 0.5709460 0.0838718 0.3199784), wk = 0.0025063 k( 256) = ( 0.5743243 0.0741193 0.3254953), wk = 0.0025063 k( 257) = ( 0.5777027 0.0643667 0.3310121), wk = 0.0025063 k( 258) = ( 0.5810811 0.0546142 0.3365290), wk = 0.0025063 k( 259) = ( 0.5844595 0.0448617 0.3420459), wk = 0.0025063 k( 260) = ( 0.5878378 0.0351091 0.3475627), wk = 0.0025063 k( 261) = ( 0.5912162 0.0253566 0.3530796), wk = 0.0025063 k( 262) = ( 0.5945946 0.0156041 0.3585965), wk = 0.0025063 k( 263) = ( 0.5979730 0.0058515 0.3641133), wk = 0.0025063 k( 264) = ( 0.6013513 -0.0039010 0.3696302), wk = 0.0025063 k( 265) = ( 0.6047297 -0.0136536 0.3751471), wk = 0.0025063 k( 266) = ( 0.6081081 -0.0234061 0.3806639), wk = 0.0025063 k( 267) = ( 0.6114865 -0.0331586 0.3861808), wk = 0.0025063 k( 268) = ( 0.6148649 -0.0429112 0.3916977), wk = 0.0025063 k( 269) = ( 0.6182432 -0.0526637 0.3972146), wk = 0.0025063 k( 270) = ( 0.6216216 -0.0624162 0.4027314), wk = 0.0025063 k( 271) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 272) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 273) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0025063 k( 274) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0025063 k( 275) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0025063 k( 276) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0025063 k( 277) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0025063 k( 278) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0025063 k( 279) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0025063 k( 280) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0025063 k( 281) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0025063 k( 282) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0025063 k( 283) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0025063 k( 284) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0025063 k( 285) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0025063 k( 286) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0025063 k( 287) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0025063 k( 288) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0025063 k( 289) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0025063 k( 290) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0025063 k( 291) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0025063 k( 292) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0025063 k( 293) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0025063 k( 294) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 295) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 296) = ( 0.5000000 0.0067134 0.6028783), wk = 0.0025063 k( 297) = ( 0.5000000 0.0134268 0.5933841), wk = 0.0025063 k( 298) = ( 0.5000000 0.0201401 0.5838900), wk = 0.0025063 k( 299) = ( 0.5000000 0.0268535 0.5743959), wk = 0.0025063 k( 300) = ( 0.5000000 0.0335669 0.5649017), wk = 0.0025063 k( 301) = ( 0.5000000 0.0402803 0.5554076), wk = 0.0025063 k( 302) = ( 0.5000000 0.0469936 0.5459134), wk = 0.0025063 k( 303) = ( 0.5000000 0.0537070 0.5364193), wk = 0.0025063 k( 304) = ( 0.5000000 0.0604204 0.5269251), wk = 0.0025063 k( 305) = ( 0.5000000 0.0671337 0.5174310), wk = 0.0025063 k( 306) = ( 0.5000000 0.0738471 0.5079368), wk = 0.0025063 k( 307) = ( 0.5000000 0.0805605 0.4984427), wk = 0.0025063 k( 308) = ( 0.5000000 0.0872739 0.4889485), wk = 0.0025063 k( 309) = ( 0.5000000 0.0939873 0.4794544), wk = 0.0025063 k( 310) = ( 0.5000000 0.1007006 0.4699602), wk = 0.0025063 k( 311) = ( 0.5000000 0.1074140 0.4604661), wk = 0.0025063 k( 312) = ( 0.5000000 0.1141274 0.4509719), wk = 0.0025063 k( 313) = ( 0.5000000 0.1208408 0.4414778), wk = 0.0025063 k( 314) = ( 0.5000000 0.1275541 0.4319837), wk = 0.0025063 k( 315) = ( 0.5000000 0.1342675 0.4224895), wk = 0.0025063 k( 316) = ( 0.5000000 0.1409809 0.4129954), wk = 0.0025063 k( 317) = ( 0.5000000 0.1476943 0.4035012), wk = 0.0025063 k( 318) = ( 0.5000000 0.1544076 0.3940071), wk = 0.0025063 k( 319) = ( 0.5000000 0.1611210 0.3845129), wk = 0.0025063 k( 320) = ( 0.5000000 0.1678344 0.3750188), wk = 0.0025063 k( 321) = ( 0.5000000 0.1745478 0.3655246), wk = 0.0025063 k( 322) = ( 0.5000000 0.1812611 0.3560305), wk = 0.0025063 k( 323) = ( 0.5000000 0.1879745 0.3465363), wk = 0.0025063 k( 324) = ( 0.5000000 0.1946879 0.3370422), wk = 0.0025063 k( 325) = ( 0.5000000 0.2014013 0.3275481), wk = 0.0025063 k( 326) = ( 0.5000000 0.2081146 0.3180539), wk = 0.0025063 k( 327) = ( 0.5000000 0.2148280 0.3085598), wk = 0.0025063 k( 328) = ( 0.5000000 0.2215414 0.2990656), wk = 0.0025063 k( 329) = ( 0.5000000 0.2282548 0.2895715), wk = 0.0025063 k( 330) = ( 0.5000000 0.2349681 0.2800773), wk = 0.0025063 k( 331) = ( 0.5000000 0.2416815 0.2705832), wk = 0.0025063 k( 332) = ( 0.5000000 0.2483949 0.2610890), wk = 0.0025063 k( 333) = ( 0.5000000 0.2551083 0.2515949), wk = 0.0025063 k( 334) = ( 0.5000000 0.2618216 0.2421007), wk = 0.0025063 k( 335) = ( 0.5000000 0.2685350 0.2326066), wk = 0.0025063 k( 336) = ( 0.5000000 0.2752484 0.2231124), wk = 0.0025063 k( 337) = ( 0.5000000 0.2819618 0.2136183), wk = 0.0025063 k( 338) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 339) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 340) = ( 0.4966216 0.2867246 0.2151579), wk = 0.0025063 k( 341) = ( 0.4932432 0.2847741 0.2261916), wk = 0.0025063 k( 342) = ( 0.4898649 0.2828236 0.2372254), wk = 0.0025063 k( 343) = ( 0.4864865 0.2808731 0.2482591), wk = 0.0025063 k( 344) = ( 0.4831081 0.2789226 0.2592928), wk = 0.0025063 k( 345) = ( 0.4797297 0.2769721 0.2703266), wk = 0.0025063 k( 346) = ( 0.4763514 0.2750216 0.2813603), wk = 0.0025063 k( 347) = ( 0.4729730 0.2730711 0.2923940), wk = 0.0025063 k( 348) = ( 0.4695946 0.2711206 0.3034278), wk = 0.0025063 k( 349) = ( 0.4662162 0.2691701 0.3144615), wk = 0.0025063 k( 350) = ( 0.4628378 0.2672196 0.3254953), wk = 0.0025063 k( 351) = ( 0.4594595 0.2652690 0.3365290), wk = 0.0025063 k( 352) = ( 0.4560811 0.2633185 0.3475627), wk = 0.0025063 k( 353) = ( 0.4527027 0.2613680 0.3585965), wk = 0.0025063 k( 354) = ( 0.4493243 0.2594175 0.3696302), wk = 0.0025063 k( 355) = ( 0.4459459 0.2574670 0.3806639), wk = 0.0025063 k( 356) = ( 0.4425676 0.2555165 0.3916977), wk = 0.0025063 k( 357) = ( 0.4391892 0.2535660 0.4027314), wk = 0.0025063 k( 358) = ( 0.4358108 0.2516155 0.4137652), wk = 0.0025063 k( 359) = ( 0.4324324 0.2496650 0.4247989), wk = 0.0025063 k( 360) = ( 0.4290541 0.2477145 0.4358326), wk = 0.0025063 k( 361) = ( 0.4256757 0.2457640 0.4468664), wk = 0.0025063 k( 362) = ( 0.4222973 0.2438135 0.4579001), wk = 0.0025063 k( 363) = ( 0.4189189 0.2418630 0.4689338), wk = 0.0025063 k( 364) = ( 0.4155405 0.2399124 0.4799676), wk = 0.0025063 k( 365) = ( 0.4121622 0.2379619 0.4910013), wk = 0.0025063 k( 366) = ( 0.4087838 0.2360114 0.5020351), wk = 0.0025063 k( 367) = ( 0.4054054 0.2340609 0.5130688), wk = 0.0025063 k( 368) = ( 0.4020270 0.2321104 0.5241025), wk = 0.0025063 k( 369) = ( 0.3986486 0.2301599 0.5351363), wk = 0.0025063 k( 370) = ( 0.3952703 0.2282094 0.5461700), wk = 0.0025063 k( 371) = ( 0.3918919 0.2262589 0.5572038), wk = 0.0025063 k( 372) = ( 0.3885135 0.2243084 0.5682375), wk = 0.0025063 k( 373) = ( 0.3851351 0.2223579 0.5792712), wk = 0.0025063 k( 374) = ( 0.3817568 0.2204074 0.5903050), wk = 0.0025063 k( 375) = ( 0.3783784 0.2184569 0.6013387), wk = 0.0025063 k( 376) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 377) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 378) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0025063 k( 379) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0025063 k( 380) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0025063 k( 381) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0025063 k( 382) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0025063 k( 383) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0025063 k( 384) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0025063 k( 385) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0025063 k( 386) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0025063 k( 387) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0025063 k( 388) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0025063 k( 389) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0025063 k( 390) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0025063 k( 391) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0025063 k( 392) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0025063 k( 393) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0025063 k( 394) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0025063 k( 395) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0025063 k( 396) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0025063 k( 397) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0025063 k( 398) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0025063 k( 399) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0083333 0.0000000 0.0083333), wk = 0.0025063 k( 3) = ( 0.0166667 -0.0000000 0.0166667), wk = 0.0025063 k( 4) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0025063 k( 5) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0025063 k( 6) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0025063 k( 7) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0025063 k( 8) = ( 0.0583333 0.0000000 0.0583333), wk = 0.0025063 k( 9) = ( 0.0666667 -0.0000000 0.0666667), wk = 0.0025063 k( 10) = ( 0.0750000 -0.0000000 0.0750000), wk = 0.0025063 k( 11) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0025063 k( 12) = ( 0.0916667 -0.0000000 0.0916667), wk = 0.0025063 k( 13) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0025063 k( 14) = ( 0.1083333 -0.0000000 0.1083333), wk = 0.0025063 k( 15) = ( 0.1166667 -0.0000000 0.1166667), wk = 0.0025063 k( 16) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025063 k( 17) = ( 0.1333333 -0.0000000 0.1333333), wk = 0.0025063 k( 18) = ( 0.1416667 0.0000000 0.1416667), wk = 0.0025063 k( 19) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0025063 k( 20) = ( 0.1583333 0.0000000 0.1583333), wk = 0.0025063 k( 21) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0025063 k( 22) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0025063 k( 23) = ( 0.1833333 -0.0000000 0.1833333), wk = 0.0025063 k( 24) = ( 0.1916667 -0.0000000 0.1916667), wk = 0.0025063 k( 25) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0025063 k( 26) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0025063 k( 27) = ( 0.2166667 -0.0000000 0.2166667), wk = 0.0025063 k( 28) = ( 0.2250000 -0.0000000 0.2250000), wk = 0.0025063 k( 29) = ( 0.2333333 -0.0000000 0.2333333), wk = 0.0025063 k( 30) = ( 0.2416667 -0.0000000 0.2416667), wk = 0.0025063 k( 31) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025063 k( 32) = ( 0.2583333 0.0000000 0.2583333), wk = 0.0025063 k( 33) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0025063 k( 34) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0025063 k( 35) = ( 0.2833333 -0.0000000 0.2833333), wk = 0.0025063 k( 36) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0025063 k( 37) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0025063 k( 38) = ( 0.3083333 0.0000000 0.3083333), wk = 0.0025063 k( 39) = ( 0.3166667 -0.0000000 0.3166667), wk = 0.0025063 k( 40) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0025063 k( 41) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0025063 k( 42) = ( 0.3416667 0.0000000 0.3416667), wk = 0.0025063 k( 43) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0025063 k( 44) = ( 0.3583333 -0.0000000 0.3583333), wk = 0.0025063 k( 45) = ( 0.3666667 -0.0000000 0.3666667), wk = 0.0025063 k( 46) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0025063 k( 47) = ( 0.3833333 -0.0000000 0.3833333), wk = 0.0025063 k( 48) = ( 0.3916667 -0.0000000 0.3916667), wk = 0.0025063 k( 49) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0025063 k( 50) = ( 0.4083333 -0.0000000 0.4083333), wk = 0.0025063 k( 51) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0025063 k( 52) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0025063 k( 53) = ( 0.4333333 -0.0000000 0.4333333), wk = 0.0025063 k( 54) = ( 0.4416667 0.0000000 0.4416667), wk = 0.0025063 k( 55) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0025063 k( 56) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0025063 k( 57) = ( 0.4666667 -0.0000000 0.4666667), wk = 0.0025063 k( 58) = ( 0.4750000 -0.0000000 0.4750000), wk = 0.0025063 k( 59) = ( 0.4833333 -0.0000000 0.4833333), wk = 0.0025063 k( 60) = ( 0.4916667 -0.0000000 0.4916667), wk = 0.0025063 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 k( 62) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 k( 63) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025063 k( 64) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025063 k( 65) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025063 k( 66) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025063 k( 67) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025063 k( 68) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025063 k( 69) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025063 k( 70) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025063 k( 71) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025063 k( 72) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025063 k( 73) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025063 k( 74) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025063 k( 75) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025063 k( 76) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025063 k( 77) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025063 k( 78) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025063 k( 79) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025063 k( 80) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025063 k( 81) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025063 k( 82) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025063 k( 83) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025063 k( 84) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025063 k( 85) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025063 k( 86) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025063 k( 87) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025063 k( 88) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025063 k( 89) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025063 k( 90) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025063 k( 91) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025063 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 93) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 94) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0025063 k( 95) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0025063 k( 96) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0025063 k( 97) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0025063 k( 98) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0025063 k( 99) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0025063 k( 100) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0025063 k( 101) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0025063 k( 102) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0025063 k( 103) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0025063 k( 104) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0025063 k( 105) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0025063 k( 106) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0025063 k( 107) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0025063 k( 108) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0025063 k( 109) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0025063 k( 110) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0025063 k( 111) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0025063 k( 112) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0025063 k( 113) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0025063 k( 114) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0025063 k( 115) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 116) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 117) = ( 0.3691406 0.3691406 0.7382813), wk = 0.0025063 k( 118) = ( 0.3632812 0.3632812 0.7265625), wk = 0.0025063 k( 119) = ( 0.3574219 0.3574219 0.7148438), wk = 0.0025063 k( 120) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0025063 k( 121) = ( 0.3457031 0.3457031 0.6914062), wk = 0.0025063 k( 122) = ( 0.3398438 0.3398438 0.6796875), wk = 0.0025063 k( 123) = ( 0.3339844 0.3339844 0.6679688), wk = 0.0025063 k( 124) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0025063 k( 125) = ( 0.3222656 0.3222656 0.6445313), wk = 0.0025063 k( 126) = ( 0.3164062 0.3164063 0.6328125), wk = 0.0025063 k( 127) = ( 0.3105469 0.3105469 0.6210938), wk = 0.0025063 k( 128) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0025063 k( 129) = ( 0.2988281 0.2988281 0.5976563), wk = 0.0025063 k( 130) = ( 0.2929688 0.2929688 0.5859375), wk = 0.0025063 k( 131) = ( 0.2871094 0.2871094 0.5742188), wk = 0.0025063 k( 132) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0025063 k( 133) = ( 0.2753906 0.2753906 0.5507812), wk = 0.0025063 k( 134) = ( 0.2695312 0.2695312 0.5390625), wk = 0.0025063 k( 135) = ( 0.2636719 0.2636719 0.5273438), wk = 0.0025063 k( 136) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0025063 k( 137) = ( 0.2519531 0.2519531 0.5039063), wk = 0.0025063 k( 138) = ( 0.2460938 0.2460938 0.4921875), wk = 0.0025063 k( 139) = ( 0.2402344 0.2402344 0.4804688), wk = 0.0025063 k( 140) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0025063 k( 141) = ( 0.2285156 0.2285156 0.4570312), wk = 0.0025063 k( 142) = ( 0.2226562 0.2226562 0.4453125), wk = 0.0025063 k( 143) = ( 0.2167969 0.2167969 0.4335938), wk = 0.0025063 k( 144) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0025063 k( 145) = ( 0.2050781 0.2050781 0.4101563), wk = 0.0025063 k( 146) = ( 0.1992188 0.1992188 0.3984375), wk = 0.0025063 k( 147) = ( 0.1933594 0.1933594 0.3867188), wk = 0.0025063 k( 148) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025063 k( 149) = ( 0.1816406 0.1816406 0.3632813), wk = 0.0025063 k( 150) = ( 0.1757812 0.1757813 0.3515625), wk = 0.0025063 k( 151) = ( 0.1699219 0.1699219 0.3398438), wk = 0.0025063 k( 152) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0025063 k( 153) = ( 0.1582031 0.1582031 0.3164062), wk = 0.0025063 k( 154) = ( 0.1523438 0.1523438 0.3046875), wk = 0.0025063 k( 155) = ( 0.1464844 0.1464844 0.2929688), wk = 0.0025063 k( 156) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0025063 k( 157) = ( 0.1347656 0.1347656 0.2695312), wk = 0.0025063 k( 158) = ( 0.1289062 0.1289063 0.2578125), wk = 0.0025063 k( 159) = ( 0.1230469 0.1230469 0.2460938), wk = 0.0025063 k( 160) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0025063 k( 161) = ( 0.1113281 0.1113281 0.2226563), wk = 0.0025063 k( 162) = ( 0.1054688 0.1054688 0.2109375), wk = 0.0025063 k( 163) = ( 0.0996094 0.0996094 0.1992188), wk = 0.0025063 k( 164) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0025063 k( 165) = ( 0.0878906 0.0878906 0.1757813), wk = 0.0025063 k( 166) = ( 0.0820312 0.0820313 0.1640625), wk = 0.0025063 k( 167) = ( 0.0761719 0.0761719 0.1523438), wk = 0.0025063 k( 168) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0025063 k( 169) = ( 0.0644531 0.0644531 0.1289062), wk = 0.0025063 k( 170) = ( 0.0585938 0.0585938 0.1171875), wk = 0.0025063 k( 171) = ( 0.0527344 0.0527344 0.1054688), wk = 0.0025063 k( 172) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0025063 k( 173) = ( 0.0410156 0.0410156 0.0820313), wk = 0.0025063 k( 174) = ( 0.0351562 0.0351563 0.0703125), wk = 0.0025063 k( 175) = ( 0.0292969 0.0292969 0.0585938), wk = 0.0025063 k( 176) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0025063 k( 177) = ( 0.0175781 0.0175781 0.0351562), wk = 0.0025063 k( 178) = ( 0.0117188 0.0117188 0.0234375), wk = 0.0025063 k( 179) = ( 0.0058594 0.0058594 0.0117188), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 182) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0025063 k( 183) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0025063 k( 184) = ( 0.0288462 0.0288462 0.0288462), wk = 0.0025063 k( 185) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0025063 k( 186) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0025063 k( 187) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0025063 k( 188) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0025063 k( 189) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0025063 k( 190) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0025063 k( 191) = ( 0.0961538 0.0961538 0.0961539), wk = 0.0025063 k( 192) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0025063 k( 193) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0025063 k( 194) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0025063 k( 195) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0025063 k( 196) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0025063 k( 197) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0025063 k( 198) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0025063 k( 199) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0025063 k( 200) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0025063 k( 201) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0025063 k( 202) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0025063 k( 203) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0025063 k( 204) = ( 0.2211539 0.2211539 0.2211539), wk = 0.0025063 k( 205) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0025063 k( 206) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0025063 k( 207) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063 k( 208) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0025063 k( 209) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0025063 k( 210) = ( 0.2788462 0.2788462 0.2788462), wk = 0.0025063 k( 211) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0025063 k( 212) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0025063 k( 213) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0025063 k( 214) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0025063 k( 215) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0025063 k( 216) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0025063 k( 217) = ( 0.3461538 0.3461538 0.3461539), wk = 0.0025063 k( 218) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0025063 k( 219) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0025063 k( 220) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0025063 k( 221) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0025063 k( 222) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0025063 k( 223) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0025063 k( 224) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0025063 k( 225) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0025063 k( 226) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0025063 k( 227) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0025063 k( 228) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0025063 k( 229) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0025063 k( 230) = ( 0.4711538 0.4711538 0.4711539), wk = 0.0025063 k( 231) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0025063 k( 232) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0025063 k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 235) = ( 0.5033784 0.4932432 0.5033784), wk = 0.0025063 k( 236) = ( 0.5067568 0.4864865 0.5067568), wk = 0.0025063 k( 237) = ( 0.5101351 0.4797297 0.5101351), wk = 0.0025063 k( 238) = ( 0.5135135 0.4729730 0.5135135), wk = 0.0025063 k( 239) = ( 0.5168919 0.4662162 0.5168919), wk = 0.0025063 k( 240) = ( 0.5202703 0.4594595 0.5202703), wk = 0.0025063 k( 241) = ( 0.5236487 0.4527027 0.5236487), wk = 0.0025063 k( 242) = ( 0.5270270 0.4459459 0.5270270), wk = 0.0025063 k( 243) = ( 0.5304054 0.4391892 0.5304054), wk = 0.0025063 k( 244) = ( 0.5337838 0.4324324 0.5337838), wk = 0.0025063 k( 245) = ( 0.5371622 0.4256757 0.5371622), wk = 0.0025063 k( 246) = ( 0.5405405 0.4189189 0.5405405), wk = 0.0025063 k( 247) = ( 0.5439189 0.4121622 0.5439189), wk = 0.0025063 k( 248) = ( 0.5472973 0.4054054 0.5472973), wk = 0.0025063 k( 249) = ( 0.5506757 0.3986486 0.5506757), wk = 0.0025063 k( 250) = ( 0.5540540 0.3918919 0.5540540), wk = 0.0025063 k( 251) = ( 0.5574324 0.3851351 0.5574324), wk = 0.0025063 k( 252) = ( 0.5608108 0.3783784 0.5608108), wk = 0.0025063 k( 253) = ( 0.5641892 0.3716216 0.5641892), wk = 0.0025063 k( 254) = ( 0.5675676 0.3648649 0.5675676), wk = 0.0025063 k( 255) = ( 0.5709460 0.3581081 0.5709460), wk = 0.0025063 k( 256) = ( 0.5743243 0.3513514 0.5743243), wk = 0.0025063 k( 257) = ( 0.5777027 0.3445946 0.5777027), wk = 0.0025063 k( 258) = ( 0.5810811 0.3378378 0.5810811), wk = 0.0025063 k( 259) = ( 0.5844595 0.3310811 0.5844595), wk = 0.0025063 k( 260) = ( 0.5878378 0.3243243 0.5878378), wk = 0.0025063 k( 261) = ( 0.5912162 0.3175676 0.5912162), wk = 0.0025063 k( 262) = ( 0.5945946 0.3108108 0.5945946), wk = 0.0025063 k( 263) = ( 0.5979730 0.3040541 0.5979730), wk = 0.0025063 k( 264) = ( 0.6013513 0.2972973 0.6013514), wk = 0.0025063 k( 265) = ( 0.6047297 0.2905405 0.6047297), wk = 0.0025063 k( 266) = ( 0.6081081 0.2837838 0.6081081), wk = 0.0025063 k( 267) = ( 0.6114865 0.2770270 0.6114865), wk = 0.0025063 k( 268) = ( 0.6148649 0.2702703 0.6148649), wk = 0.0025063 k( 269) = ( 0.6182432 0.2635135 0.6182432), wk = 0.0025063 k( 270) = ( 0.6216216 0.2567568 0.6216216), wk = 0.0025063 k( 271) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 272) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 273) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0025063 k( 274) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0025063 k( 275) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0025063 k( 276) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0025063 k( 277) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0025063 k( 278) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0025063 k( 279) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0025063 k( 280) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0025063 k( 281) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0025063 k( 282) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0025063 k( 283) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0025063 k( 284) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0025063 k( 285) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0025063 k( 286) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0025063 k( 287) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0025063 k( 288) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0025063 k( 289) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0025063 k( 290) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0025063 k( 291) = ( 0.5170455 0.2500000 0.7329546), wk = 0.0025063 k( 292) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0025063 k( 293) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0025063 k( 294) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 295) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 296) = ( 0.5000000 0.2558140 0.7441861), wk = 0.0025063 k( 297) = ( 0.5000000 0.2616279 0.7383721), wk = 0.0025063 k( 298) = ( 0.5000000 0.2674419 0.7325581), wk = 0.0025063 k( 299) = ( 0.5000000 0.2732558 0.7267442), wk = 0.0025063 k( 300) = ( 0.5000000 0.2790698 0.7209302), wk = 0.0025063 k( 301) = ( 0.5000000 0.2848837 0.7151163), wk = 0.0025063 k( 302) = ( 0.5000000 0.2906977 0.7093023), wk = 0.0025063 k( 303) = ( 0.5000000 0.2965116 0.7034884), wk = 0.0025063 k( 304) = ( 0.5000000 0.3023256 0.6976744), wk = 0.0025063 k( 305) = ( 0.5000000 0.3081395 0.6918605), wk = 0.0025063 k( 306) = ( 0.5000000 0.3139535 0.6860465), wk = 0.0025063 k( 307) = ( 0.5000000 0.3197674 0.6802326), wk = 0.0025063 k( 308) = ( 0.5000000 0.3255814 0.6744186), wk = 0.0025063 k( 309) = ( 0.5000000 0.3313953 0.6686047), wk = 0.0025063 k( 310) = ( 0.5000000 0.3372093 0.6627907), wk = 0.0025063 k( 311) = ( 0.5000000 0.3430233 0.6569767), wk = 0.0025063 k( 312) = ( 0.5000000 0.3488372 0.6511628), wk = 0.0025063 k( 313) = ( 0.5000000 0.3546512 0.6453488), wk = 0.0025063 k( 314) = ( 0.5000000 0.3604651 0.6395349), wk = 0.0025063 k( 315) = ( 0.5000000 0.3662791 0.6337209), wk = 0.0025063 k( 316) = ( 0.5000000 0.3720930 0.6279070), wk = 0.0025063 k( 317) = ( 0.5000000 0.3779070 0.6220930), wk = 0.0025063 k( 318) = ( 0.5000000 0.3837209 0.6162791), wk = 0.0025063 k( 319) = ( 0.5000000 0.3895349 0.6104651), wk = 0.0025063 k( 320) = ( 0.5000000 0.3953488 0.6046512), wk = 0.0025063 k( 321) = ( 0.5000000 0.4011628 0.5988372), wk = 0.0025063 k( 322) = ( 0.5000000 0.4069767 0.5930233), wk = 0.0025063 k( 323) = ( 0.5000000 0.4127907 0.5872093), wk = 0.0025063 k( 324) = ( 0.5000000 0.4186047 0.5813954), wk = 0.0025063 k( 325) = ( 0.5000000 0.4244186 0.5755814), wk = 0.0025063 k( 326) = ( 0.5000000 0.4302326 0.5697674), wk = 0.0025063 k( 327) = ( 0.5000000 0.4360465 0.5639535), wk = 0.0025063 k( 328) = ( 0.5000000 0.4418605 0.5581395), wk = 0.0025063 k( 329) = ( 0.5000000 0.4476744 0.5523256), wk = 0.0025063 k( 330) = ( 0.5000000 0.4534884 0.5465116), wk = 0.0025063 k( 331) = ( 0.5000000 0.4593023 0.5406977), wk = 0.0025063 k( 332) = ( 0.5000000 0.4651163 0.5348837), wk = 0.0025063 k( 333) = ( 0.5000000 0.4709302 0.5290698), wk = 0.0025063 k( 334) = ( 0.5000000 0.4767442 0.5232558), wk = 0.0025063 k( 335) = ( 0.5000000 0.4825581 0.5174419), wk = 0.0025063 k( 336) = ( 0.5000000 0.4883721 0.5116279), wk = 0.0025063 k( 337) = ( 0.5000000 0.4941861 0.5058140), wk = 0.0025063 k( 338) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 339) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 340) = ( 0.4966216 0.4966216 0.5067568), wk = 0.0025063 k( 341) = ( 0.4932432 0.4932432 0.5135135), wk = 0.0025063 k( 342) = ( 0.4898649 0.4898649 0.5202703), wk = 0.0025063 k( 343) = ( 0.4864865 0.4864865 0.5270270), wk = 0.0025063 k( 344) = ( 0.4831081 0.4831081 0.5337838), wk = 0.0025063 k( 345) = ( 0.4797297 0.4797297 0.5405405), wk = 0.0025063 k( 346) = ( 0.4763514 0.4763514 0.5472973), wk = 0.0025063 k( 347) = ( 0.4729730 0.4729730 0.5540540), wk = 0.0025063 k( 348) = ( 0.4695946 0.4695946 0.5608108), wk = 0.0025063 k( 349) = ( 0.4662162 0.4662162 0.5675676), wk = 0.0025063 k( 350) = ( 0.4628378 0.4628378 0.5743243), wk = 0.0025063 k( 351) = ( 0.4594595 0.4594595 0.5810811), wk = 0.0025063 k( 352) = ( 0.4560811 0.4560811 0.5878378), wk = 0.0025063 k( 353) = ( 0.4527027 0.4527027 0.5945946), wk = 0.0025063 k( 354) = ( 0.4493243 0.4493243 0.6013514), wk = 0.0025063 k( 355) = ( 0.4459459 0.4459459 0.6081081), wk = 0.0025063 k( 356) = ( 0.4425676 0.4425676 0.6148649), wk = 0.0025063 k( 357) = ( 0.4391892 0.4391892 0.6216216), wk = 0.0025063 k( 358) = ( 0.4358108 0.4358108 0.6283784), wk = 0.0025063 k( 359) = ( 0.4324324 0.4324324 0.6351351), wk = 0.0025063 k( 360) = ( 0.4290541 0.4290541 0.6418919), wk = 0.0025063 k( 361) = ( 0.4256757 0.4256757 0.6486487), wk = 0.0025063 k( 362) = ( 0.4222973 0.4222973 0.6554054), wk = 0.0025063 k( 363) = ( 0.4189189 0.4189189 0.6621622), wk = 0.0025063 k( 364) = ( 0.4155405 0.4155405 0.6689189), wk = 0.0025063 k( 365) = ( 0.4121622 0.4121622 0.6756757), wk = 0.0025063 k( 366) = ( 0.4087838 0.4087838 0.6824324), wk = 0.0025063 k( 367) = ( 0.4054054 0.4054054 0.6891892), wk = 0.0025063 k( 368) = ( 0.4020270 0.4020270 0.6959460), wk = 0.0025063 k( 369) = ( 0.3986486 0.3986486 0.7027027), wk = 0.0025063 k( 370) = ( 0.3952703 0.3952703 0.7094595), wk = 0.0025063 k( 371) = ( 0.3918919 0.3918919 0.7162162), wk = 0.0025063 k( 372) = ( 0.3885135 0.3885135 0.7229730), wk = 0.0025063 k( 373) = ( 0.3851351 0.3851351 0.7297297), wk = 0.0025063 k( 374) = ( 0.3817568 0.3817568 0.7364865), wk = 0.0025063 k( 375) = ( 0.3783784 0.3783784 0.7432432), wk = 0.0025063 k( 376) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 377) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 378) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0025063 k( 379) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0025063 k( 380) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0025063 k( 381) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0025063 k( 382) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0025063 k( 383) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0025063 k( 384) = ( 0.5852273 0.1704545 0.5852273), wk = 0.0025063 k( 385) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0025063 k( 386) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0025063 k( 387) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0025063 k( 388) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0025063 k( 389) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0025063 k( 390) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0025063 k( 391) = ( 0.5454545 0.0909091 0.5454546), wk = 0.0025063 k( 392) = ( 0.5397727 0.0795454 0.5397727), wk = 0.0025063 k( 393) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0025063 k( 394) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0025063 k( 395) = ( 0.5227273 0.0454545 0.5227273), wk = 0.0025063 k( 396) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0025063 k( 397) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0025063 k( 398) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0025063 k( 399) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 Dense grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 264, 28) NL pseudopotentials 0.11 Mb ( 132, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 962) G-vector shells 0.00 Mb ( 287) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 264, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./NaLi2N.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 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 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 secs Computing kpt #: 16 total cpu time spent up to now is 3.7 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.2 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 5.0 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 5.3 secs Computing kpt #: 27 total cpu time spent up to now is 5.4 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.3 secs Computing kpt #: 33 total cpu time spent up to now is 6.4 secs Computing kpt #: 34 total cpu time spent up to now is 6.6 secs Computing kpt #: 35 total cpu time spent up to now is 6.8 secs Computing kpt #: 36 total cpu time spent up to now is 7.0 secs Computing kpt #: 37 total cpu time spent up to now is 7.2 secs Computing kpt #: 38 total cpu time spent up to now is 7.4 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.8 secs Computing kpt #: 41 total cpu time spent up to now is 8.0 secs Computing kpt #: 42 total cpu time spent up to now is 8.2 secs Computing kpt #: 43 total cpu time spent up to now is 8.4 secs Computing kpt #: 44 total cpu time spent up to now is 8.6 secs Computing kpt #: 45 total cpu time spent up to now is 8.7 secs Computing kpt #: 46 total cpu time spent up to now is 8.9 secs Computing kpt #: 47 total cpu time spent up to now is 9.1 secs Computing kpt #: 48 total cpu time spent up to now is 9.3 secs Computing kpt #: 49 total cpu time spent up to now is 9.5 secs Computing kpt #: 50 total cpu time spent up to now is 9.7 secs Computing kpt #: 51 total cpu time spent up to now is 9.9 secs Computing kpt #: 52 total cpu time spent up to now is 10.1 secs Computing kpt #: 53 total cpu time spent up to now is 10.3 secs Computing kpt #: 54 total cpu time spent up to now is 10.5 secs Computing kpt #: 55 total cpu time spent up to now is 10.7 secs Computing kpt #: 56 total cpu time spent up to now is 10.9 secs Computing kpt #: 57 total cpu time spent up to now is 11.1 secs Computing kpt #: 58 total cpu time spent up to now is 11.3 secs Computing kpt #: 59 total cpu time spent up to now is 11.4 secs Computing kpt #: 60 total cpu time spent up to now is 11.6 secs Computing kpt #: 61 total cpu time spent up to now is 11.8 secs Computing kpt #: 62 total cpu time spent up to now is 12.0 secs Computing kpt #: 63 total cpu time spent up to now is 12.2 secs Computing kpt #: 64 total cpu time spent up to now is 12.4 secs Computing kpt #: 65 total cpu time spent up to now is 12.6 secs Computing kpt #: 66 total cpu time spent up to now is 12.8 secs Computing kpt #: 67 total cpu time spent up to now is 12.9 secs Computing kpt #: 68 total cpu time spent up to now is 13.1 secs Computing kpt #: 69 total cpu time spent up to now is 13.3 secs Computing kpt #: 70 total cpu time spent up to now is 13.4 secs Computing kpt #: 71 total cpu time spent up to now is 13.6 secs Computing kpt #: 72 total cpu time spent up to now is 13.8 secs Computing kpt #: 73 total cpu time spent up to now is 14.0 secs Computing kpt #: 74 total cpu time spent up to now is 14.1 secs Computing kpt #: 75 total cpu time spent up to now is 14.3 secs Computing kpt #: 76 total cpu time spent up to now is 14.5 secs Computing kpt #: 77 total cpu time spent up to now is 14.7 secs Computing kpt #: 78 total cpu time spent up to now is 14.9 secs Computing kpt #: 79 total cpu time spent up to now is 15.2 secs Computing kpt #: 80 total cpu time spent up to now is 15.3 secs Computing kpt #: 81 total cpu time spent up to now is 15.5 secs Computing kpt #: 82 total cpu time spent up to now is 15.7 secs Computing kpt #: 83 total cpu time spent up to now is 15.9 secs Computing kpt #: 84 total cpu time spent up to now is 16.0 secs Computing kpt #: 85 total cpu time spent up to now is 16.2 secs Computing kpt #: 86 total cpu time spent up to now is 16.4 secs Computing kpt #: 87 total cpu time spent up to now is 16.6 secs Computing kpt #: 88 total cpu time spent up to now is 16.7 secs Computing kpt #: 89 total cpu time spent up to now is 16.9 secs Computing kpt #: 90 total cpu time spent up to now is 17.1 secs Computing kpt #: 91 total cpu time spent up to now is 17.2 secs Computing kpt #: 92 total cpu time spent up to now is 17.4 secs Computing kpt #: 93 total cpu time spent up to now is 17.6 secs Computing kpt #: 94 total cpu time spent up to now is 17.7 secs Computing kpt #: 95 total cpu time spent up to now is 17.9 secs Computing kpt #: 96 total cpu time spent up to now is 18.1 secs Computing kpt #: 97 total cpu time spent up to now is 18.2 secs Computing kpt #: 98 total cpu time spent up to now is 18.4 secs Computing kpt #: 99 total cpu time spent up to now is 18.6 secs Computing kpt #: 100 total cpu time spent up to now is 18.8 secs Computing kpt #: 101 total cpu time spent up to now is 18.9 secs Computing kpt #: 102 total cpu time spent up to now is 19.1 secs Computing kpt #: 103 total cpu time spent up to now is 19.3 secs Computing kpt #: 104 total cpu time spent up to now is 19.5 secs Computing kpt #: 105 total cpu time spent up to now is 19.7 secs Computing kpt #: 106 total cpu time spent up to now is 19.8 secs Computing kpt #: 107 total cpu time spent up to now is 20.0 secs Computing kpt #: 108 total cpu time spent up to now is 20.2 secs Computing kpt #: 109 total cpu time spent up to now is 20.4 secs Computing kpt #: 110 total cpu time spent up to now is 20.6 secs Computing kpt #: 111 total cpu time spent up to now is 20.8 secs Computing kpt #: 112 total cpu time spent up to now is 20.9 secs Computing kpt #: 113 total cpu time spent up to now is 21.1 secs Computing kpt #: 114 total cpu time spent up to now is 21.3 secs Computing kpt #: 115 total cpu time spent up to now is 21.5 secs Computing kpt #: 116 total cpu time spent up to now is 21.7 secs Computing kpt #: 117 total cpu time spent up to now is 21.8 secs Computing kpt #: 118 total cpu time spent up to now is 22.0 secs Computing kpt #: 119 total cpu time spent up to now is 22.3 secs Computing kpt #: 120 total cpu time spent up to now is 22.4 secs Computing kpt #: 121 total cpu time spent up to now is 22.6 secs Computing kpt #: 122 total cpu time spent up to now is 22.7 secs Computing kpt #: 123 total cpu time spent up to now is 22.9 secs Computing kpt #: 124 total cpu time spent up to now is 23.1 secs Computing kpt #: 125 total cpu time spent up to now is 23.2 secs Computing kpt #: 126 total cpu time spent up to now is 23.4 secs Computing kpt #: 127 total cpu time spent up to now is 23.5 secs Computing kpt #: 128 total cpu time spent up to now is 23.7 secs Computing kpt #: 129 total cpu time spent up to now is 23.9 secs Computing kpt #: 130 total cpu time spent up to now is 24.0 secs Computing kpt #: 131 total cpu time spent up to now is 24.2 secs Computing kpt #: 132 total cpu time spent up to now is 24.3 secs Computing kpt #: 133 total cpu time spent up to now is 24.5 secs Computing kpt #: 134 total cpu time spent up to now is 24.6 secs Computing kpt #: 135 total cpu time spent up to now is 24.8 secs Computing kpt #: 136 total cpu time spent up to now is 25.0 secs Computing kpt #: 137 total cpu time spent up to now is 25.1 secs Computing kpt #: 138 total cpu time spent up to now is 25.3 secs Computing kpt #: 139 total cpu time spent up to now is 25.5 secs Computing kpt #: 140 total cpu time spent up to now is 25.7 secs Computing kpt #: 141 total cpu time spent up to now is 25.9 secs Computing kpt #: 142 total cpu time spent up to now is 26.0 secs Computing kpt #: 143 total cpu time spent up to now is 26.2 secs Computing kpt #: 144 total cpu time spent up to now is 26.4 secs Computing kpt #: 145 total cpu time spent up to now is 26.5 secs Computing kpt #: 146 total cpu time spent up to now is 26.7 secs Computing kpt #: 147 total cpu time spent up to now is 26.9 secs Computing kpt #: 148 total cpu time spent up to now is 27.0 secs Computing kpt #: 149 total cpu time spent up to now is 27.2 secs Computing kpt #: 150 total cpu time spent up to now is 27.3 secs Computing kpt #: 151 total cpu time spent up to now is 27.5 secs Computing kpt #: 152 total cpu time spent up to now is 27.7 secs Computing kpt #: 153 total cpu time spent up to now is 27.8 secs Computing kpt #: 154 total cpu time spent up to now is 28.0 secs Computing kpt #: 155 total cpu time spent up to now is 28.1 secs Computing kpt #: 156 total cpu time spent up to now is 28.3 secs Computing kpt #: 157 total cpu time spent up to now is 28.5 secs Computing kpt #: 158 total cpu time spent up to now is 28.6 secs Computing kpt #: 159 total cpu time spent up to now is 28.8 secs Computing kpt #: 160 total cpu time spent up to now is 28.9 secs Computing kpt #: 161 total cpu time spent up to now is 29.1 secs Computing kpt #: 162 total cpu time spent up to now is 29.2 secs Computing kpt #: 163 total cpu time spent up to now is 29.4 secs Computing kpt #: 164 total cpu time spent up to now is 29.5 secs Computing kpt #: 165 total cpu time spent up to now is 29.7 secs Computing kpt #: 166 total cpu time spent up to now is 29.9 secs Computing kpt #: 167 total cpu time spent up to now is 30.0 secs Computing kpt #: 168 total cpu time spent up to now is 30.2 secs Computing kpt #: 169 total cpu time spent up to now is 30.3 secs Computing kpt #: 170 total cpu time spent up to now is 30.5 secs Computing kpt #: 171 total cpu time spent up to now is 30.6 secs Computing kpt #: 172 total cpu time spent up to now is 30.8 secs Computing kpt #: 173 total cpu time spent up to now is 30.9 secs Computing kpt #: 174 total cpu time spent up to now is 31.1 secs Computing kpt #: 175 total cpu time spent up to now is 31.2 secs Computing kpt #: 176 total cpu time spent up to now is 31.4 secs Computing kpt #: 177 total cpu time spent up to now is 31.5 secs Computing kpt #: 178 total cpu time spent up to now is 31.7 secs Computing kpt #: 179 total cpu time spent up to now is 31.8 secs Computing kpt #: 180 total cpu time spent up to now is 32.0 secs Computing kpt #: 181 total cpu time spent up to now is 32.1 secs Computing kpt #: 182 total cpu time spent up to now is 32.3 secs Computing kpt #: 183 total cpu time spent up to now is 32.4 secs Computing kpt #: 184 total cpu time spent up to now is 32.6 secs Computing kpt #: 185 total cpu time spent up to now is 32.7 secs Computing kpt #: 186 total cpu time spent up to now is 32.9 secs Computing kpt #: 187 total cpu time spent up to now is 33.0 secs Computing kpt #: 188 total cpu time spent up to now is 33.1 secs Computing kpt #: 189 total cpu time spent up to now is 33.3 secs Computing kpt #: 190 total cpu time spent up to now is 33.5 secs Computing kpt #: 191 total cpu time spent up to now is 33.6 secs Computing kpt #: 192 total cpu time spent up to now is 33.8 secs Computing kpt #: 193 total cpu time spent up to now is 33.9 secs Computing kpt #: 194 total cpu time spent up to now is 34.1 secs Computing kpt #: 195 total cpu time spent up to now is 34.2 secs Computing kpt #: 196 total cpu time spent up to now is 34.4 secs Computing kpt #: 197 total cpu time spent up to now is 34.5 secs Computing kpt #: 198 total cpu time spent up to now is 34.7 secs Computing kpt #: 199 total cpu time spent up to now is 34.9 secs Computing kpt #: 200 total cpu time spent up to now is 35.0 secs Computing kpt #: 201 total cpu time spent up to now is 35.2 secs Computing kpt #: 202 total cpu time spent up to now is 35.3 secs Computing kpt #: 203 total cpu time spent up to now is 35.5 secs Computing kpt #: 204 total cpu time spent up to now is 35.6 secs Computing kpt #: 205 total cpu time spent up to now is 35.8 secs Computing kpt #: 206 total cpu time spent up to now is 36.0 secs Computing kpt #: 207 total cpu time spent up to now is 36.2 secs Computing kpt #: 208 total cpu time spent up to now is 36.3 secs Computing kpt #: 209 total cpu time spent up to now is 36.5 secs Computing kpt #: 210 total cpu time spent up to now is 36.6 secs Computing kpt #: 211 total cpu time spent up to now is 36.8 secs Computing kpt #: 212 total cpu time spent up to now is 37.0 secs Computing kpt #: 213 total cpu time spent up to now is 37.1 secs Computing kpt #: 214 total cpu time spent up to now is 37.3 secs Computing kpt #: 215 total cpu time spent up to now is 37.5 secs Computing kpt #: 216 total cpu time spent up to now is 37.6 secs Computing kpt #: 217 total cpu time spent up to now is 37.8 secs Computing kpt #: 218 total cpu time spent up to now is 37.9 secs Computing kpt #: 219 total cpu time spent up to now is 38.1 secs Computing kpt #: 220 total cpu time spent up to now is 38.3 secs Computing kpt #: 221 total cpu time spent up to now is 38.4 secs Computing kpt #: 222 total cpu time spent up to now is 38.6 secs Computing kpt #: 223 total cpu time spent up to now is 38.7 secs Computing kpt #: 224 total cpu time spent up to now is 38.9 secs Computing kpt #: 225 total cpu time spent up to now is 39.0 secs Computing kpt #: 226 total cpu time spent up to now is 39.2 secs Computing kpt #: 227 total cpu time spent up to now is 39.4 secs Computing kpt #: 228 total cpu time spent up to now is 39.5 secs Computing kpt #: 229 total cpu time spent up to now is 39.7 secs Computing kpt #: 230 total cpu time spent up to now is 39.8 secs Computing kpt #: 231 total cpu time spent up to now is 40.0 secs Computing kpt #: 232 total cpu time spent up to now is 40.1 secs Computing kpt #: 233 total cpu time spent up to now is 40.3 secs Computing kpt #: 234 total cpu time spent up to now is 40.5 secs Computing kpt #: 235 total cpu time spent up to now is 40.6 secs Computing kpt #: 236 total cpu time spent up to now is 40.8 secs Computing kpt #: 237 total cpu time spent up to now is 40.9 secs Computing kpt #: 238 total cpu time spent up to now is 41.1 secs Computing kpt #: 239 total cpu time spent up to now is 41.2 secs Computing kpt #: 240 total cpu time spent up to now is 41.4 secs Computing kpt #: 241 total cpu time spent up to now is 41.5 secs Computing kpt #: 242 total cpu time spent up to now is 41.7 secs Computing kpt #: 243 total cpu time spent up to now is 41.9 secs Computing kpt #: 244 total cpu time spent up to now is 42.0 secs Computing kpt #: 245 total cpu time spent up to now is 42.2 secs Computing kpt #: 246 total cpu time spent up to now is 42.3 secs Computing kpt #: 247 total cpu time spent up to now is 42.5 secs Computing kpt #: 248 total cpu time spent up to now is 42.7 secs Computing kpt #: 249 total cpu time spent up to now is 42.8 secs Computing kpt #: 250 total cpu time spent up to now is 43.0 secs Computing kpt #: 251 total cpu time spent up to now is 43.2 secs Computing kpt #: 252 total cpu time spent up to now is 43.3 secs Computing kpt #: 253 total cpu time spent up to now is 43.5 secs Computing kpt #: 254 total cpu time spent up to now is 43.7 secs Computing kpt #: 255 total cpu time spent up to now is 43.9 secs Computing kpt #: 256 total cpu time spent up to now is 44.1 secs Computing kpt #: 257 total cpu time spent up to now is 44.2 secs Computing kpt #: 258 total cpu time spent up to now is 44.4 secs Computing kpt #: 259 total cpu time spent up to now is 44.6 secs Computing kpt #: 260 total cpu time spent up to now is 44.8 secs Computing kpt #: 261 total cpu time spent up to now is 45.0 secs Computing kpt #: 262 total cpu time spent up to now is 45.2 secs Computing kpt #: 263 total cpu time spent up to now is 45.4 secs Computing kpt #: 264 total cpu time spent up to now is 45.5 secs Computing kpt #: 265 total cpu time spent up to now is 45.7 secs Computing kpt #: 266 total cpu time spent up to now is 45.9 secs Computing kpt #: 267 total cpu time spent up to now is 46.1 secs Computing kpt #: 268 total cpu time spent up to now is 46.3 secs Computing kpt #: 269 total cpu time spent up to now is 46.5 secs Computing kpt #: 270 total cpu time spent up to now is 46.7 secs Computing kpt #: 271 total cpu time spent up to now is 46.9 secs Computing kpt #: 272 total cpu time spent up to now is 47.1 secs Computing kpt #: 273 total cpu time spent up to now is 47.2 secs Computing kpt #: 274 total cpu time spent up to now is 47.4 secs Computing kpt #: 275 total cpu time spent up to now is 47.6 secs Computing kpt #: 276 total cpu time spent up to now is 47.8 secs Computing kpt #: 277 total cpu time spent up to now is 48.0 secs Computing kpt #: 278 total cpu time spent up to now is 48.1 secs Computing kpt #: 279 total cpu time spent up to now is 48.3 secs Computing kpt #: 280 total cpu time spent up to now is 48.5 secs Computing kpt #: 281 total cpu time spent up to now is 48.7 secs Computing kpt #: 282 total cpu time spent up to now is 48.9 secs Computing kpt #: 283 total cpu time spent up to now is 49.0 secs Computing kpt #: 284 total cpu time spent up to now is 49.2 secs Computing kpt #: 285 total cpu time spent up to now is 49.4 secs Computing kpt #: 286 total cpu time spent up to now is 49.6 secs Computing kpt #: 287 total cpu time spent up to now is 49.8 secs Computing kpt #: 288 total cpu time spent up to now is 49.9 secs Computing kpt #: 289 total cpu time spent up to now is 50.1 secs Computing kpt #: 290 total cpu time spent up to now is 50.3 secs Computing kpt #: 291 total cpu time spent up to now is 50.4 secs Computing kpt #: 292 total cpu time spent up to now is 50.6 secs Computing kpt #: 293 total cpu time spent up to now is 50.8 secs Computing kpt #: 294 total cpu time spent up to now is 50.9 secs Computing kpt #: 295 total cpu time spent up to now is 51.1 secs Computing kpt #: 296 total cpu time spent up to now is 51.3 secs Computing kpt #: 297 total cpu time spent up to now is 51.5 secs Computing kpt #: 298 total cpu time spent up to now is 51.6 secs Computing kpt #: 299 total cpu time spent up to now is 51.8 secs Computing kpt #: 300 total cpu time spent up to now is 52.0 secs Computing kpt #: 301 total cpu time spent up to now is 52.2 secs Computing kpt #: 302 total cpu time spent up to now is 52.3 secs Computing kpt #: 303 total cpu time spent up to now is 52.5 secs Computing kpt #: 304 total cpu time spent up to now is 52.7 secs Computing kpt #: 305 total cpu time spent up to now is 52.9 secs Computing kpt #: 306 total cpu time spent up to now is 53.0 secs Computing kpt #: 307 total cpu time spent up to now is 53.2 secs Computing kpt #: 308 total cpu time spent up to now is 53.4 secs Computing kpt #: 309 total cpu time spent up to now is 53.5 secs Computing kpt #: 310 total cpu time spent up to now is 53.7 secs Computing kpt #: 311 total cpu time spent up to now is 53.9 secs Computing kpt #: 312 total cpu time spent up to now is 54.0 secs Computing kpt #: 313 total cpu time spent up to now is 54.2 secs Computing kpt #: 314 total cpu time spent up to now is 54.4 secs Computing kpt #: 315 total cpu time spent up to now is 54.5 secs Computing kpt #: 316 total cpu time spent up to now is 54.7 secs Computing kpt #: 317 total cpu time spent up to now is 54.9 secs Computing kpt #: 318 total cpu time spent up to now is 55.0 secs Computing kpt #: 319 total cpu time spent up to now is 55.2 secs Computing kpt #: 320 total cpu time spent up to now is 55.4 secs Computing kpt #: 321 total cpu time spent up to now is 55.5 secs Computing kpt #: 322 total cpu time spent up to now is 55.7 secs Computing kpt #: 323 total cpu time spent up to now is 55.9 secs Computing kpt #: 324 total cpu time spent up to now is 56.0 secs Computing kpt #: 325 total cpu time spent up to now is 56.2 secs Computing kpt #: 326 total cpu time spent up to now is 56.4 secs Computing kpt #: 327 total cpu time spent up to now is 56.5 secs Computing kpt #: 328 total cpu time spent up to now is 56.7 secs Computing kpt #: 329 total cpu time spent up to now is 56.8 secs Computing kpt #: 330 total cpu time spent up to now is 57.0 secs Computing kpt #: 331 total cpu time spent up to now is 57.2 secs Computing kpt #: 332 total cpu time spent up to now is 57.3 secs Computing kpt #: 333 total cpu time spent up to now is 57.5 secs Computing kpt #: 334 total cpu time spent up to now is 57.6 secs Computing kpt #: 335 total cpu time spent up to now is 57.8 secs Computing kpt #: 336 total cpu time spent up to now is 57.9 secs Computing kpt #: 337 total cpu time spent up to now is 58.1 secs Computing kpt #: 338 total cpu time spent up to now is 58.3 secs Computing kpt #: 339 total cpu time spent up to now is 58.4 secs Computing kpt #: 340 total cpu time spent up to now is 58.6 secs Computing kpt #: 341 total cpu time spent up to now is 58.7 secs Computing kpt #: 342 total cpu time spent up to now is 58.9 secs Computing kpt #: 343 total cpu time spent up to now is 59.0 secs Computing kpt #: 344 total cpu time spent up to now is 59.2 secs Computing kpt #: 345 total cpu time spent up to now is 59.3 secs Computing kpt #: 346 total cpu time spent up to now is 59.5 secs Computing kpt #: 347 total cpu time spent up to now is 59.7 secs Computing kpt #: 348 total cpu time spent up to now is 59.8 secs Computing kpt #: 349 total cpu time spent up to now is 60.0 secs Computing kpt #: 350 total cpu time spent up to now is 60.1 secs Computing kpt #: 351 total cpu time spent up to now is 60.3 secs Computing kpt #: 352 total cpu time spent up to now is 60.5 secs Computing kpt #: 353 total cpu time spent up to now is 60.6 secs Computing kpt #: 354 total cpu time spent up to now is 60.9 secs Computing kpt #: 355 total cpu time spent up to now is 61.1 secs Computing kpt #: 356 total cpu time spent up to now is 61.4 secs Computing kpt #: 357 total cpu time spent up to now is 61.6 secs Computing kpt #: 358 total cpu time spent up to now is 61.9 secs Computing kpt #: 359 total cpu time spent up to now is 62.1 secs Computing kpt #: 360 total cpu time spent up to now is 62.4 secs Computing kpt #: 361 total cpu time spent up to now is 62.6 secs Computing kpt #: 362 total cpu time spent up to now is 62.8 secs Computing kpt #: 363 total cpu time spent up to now is 62.9 secs Computing kpt #: 364 total cpu time spent up to now is 63.1 secs Computing kpt #: 365 total cpu time spent up to now is 63.3 secs Computing kpt #: 366 total cpu time spent up to now is 63.5 secs Computing kpt #: 367 total cpu time spent up to now is 63.7 secs Computing kpt #: 368 total cpu time spent up to now is 63.9 secs Computing kpt #: 369 total cpu time spent up to now is 64.0 secs Computing kpt #: 370 total cpu time spent up to now is 64.2 secs Computing kpt #: 371 total cpu time spent up to now is 64.4 secs Computing kpt #: 372 total cpu time spent up to now is 64.6 secs Computing kpt #: 373 total cpu time spent up to now is 64.8 secs Computing kpt #: 374 total cpu time spent up to now is 65.0 secs Computing kpt #: 375 total cpu time spent up to now is 65.2 secs Computing kpt #: 376 total cpu time spent up to now is 65.3 secs Computing kpt #: 377 total cpu time spent up to now is 65.5 secs Computing kpt #: 378 total cpu time spent up to now is 65.7 secs Computing kpt #: 379 total cpu time spent up to now is 65.9 secs Computing kpt #: 380 total cpu time spent up to now is 66.0 secs Computing kpt #: 381 total cpu time spent up to now is 66.2 secs Computing kpt #: 382 total cpu time spent up to now is 66.4 secs Computing kpt #: 383 total cpu time spent up to now is 66.6 secs Computing kpt #: 384 total cpu time spent up to now is 66.8 secs Computing kpt #: 385 total cpu time spent up to now is 67.0 secs Computing kpt #: 386 total cpu time spent up to now is 67.2 secs Computing kpt #: 387 total cpu time spent up to now is 67.4 secs Computing kpt #: 388 total cpu time spent up to now is 67.6 secs Computing kpt #: 389 total cpu time spent up to now is 67.7 secs Computing kpt #: 390 total cpu time spent up to now is 67.9 secs Computing kpt #: 391 total cpu time spent up to now is 68.1 secs Computing kpt #: 392 total cpu time spent up to now is 68.3 secs Computing kpt #: 393 total cpu time spent up to now is 68.5 secs Computing kpt #: 394 total cpu time spent up to now is 68.7 secs Computing kpt #: 395 total cpu time spent up to now is 68.9 secs Computing kpt #: 396 total cpu time spent up to now is 69.1 secs Computing kpt #: 397 total cpu time spent up to now is 69.2 secs Computing kpt #: 398 total cpu time spent up to now is 69.4 secs Computing kpt #: 399 total cpu time spent up to now is 69.6 secs ethr = 5.00E-08, avg # of iterations = 11.7 total cpu time spent up to now is 69.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1467 -6.1467 5.9190 5.9190 5.9359 5.9359 5.9359 5.9359 8.7814 8.7814 11.8936 11.8936 11.8942 11.8942 11.8942 11.8942 k = 0.0083-0.0048 0.0068 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1463 -6.1463 5.9166 5.9166 5.9328 5.9328 5.9343 5.9343 8.7854 8.7854 11.8950 11.8950 11.8964 11.8964 11.8967 11.8967 k = 0.0167-0.0096 0.0136 ( 4301 PWs) bands (ev): -46.4012 -46.4012 -39.6190 -39.6190 -39.5289 -39.5289 -18.4786 -18.4786 -18.3013 -18.3013 -18.3012 -18.3012 -6.1451 -6.1451 5.9086 5.9086 5.9247 5.9247 5.9295 5.9295 8.7974 8.7974 11.8981 11.8981 11.9041 11.9041 11.9044 11.9044 k = 0.0250-0.0144 0.0204 ( 4309 PWs) bands (ev): -46.4012 -46.4012 -39.6189 -39.6189 -39.5290 -39.5290 -18.4787 -18.4787 -18.3014 -18.3014 -18.3013 -18.3013 -6.1432 -6.1432 5.8929 5.8929 5.9139 5.9139 5.9216 5.9216 8.8171 8.8171 11.9033 11.9033 11.9170 11.9170 11.9172 11.9172 k = 0.0333-0.0192 0.0272 ( 4317 PWs) bands (ev): -46.4012 -46.4012 -39.6188 -39.6188 -39.5292 -39.5292 -18.4788 -18.4788 -18.3015 -18.3015 -18.3014 -18.3014 -6.1405 -6.1405 5.8689 5.8689 5.9014 5.9014 5.9106 5.9106 8.8441 8.8441 11.9105 11.9105 11.9348 11.9348 11.9350 11.9350 k = 0.0417-0.0241 0.0340 ( 4332 PWs) bands (ev): -46.4011 -46.4011 -39.6187 -39.6187 -39.5294 -39.5294 -18.4789 -18.4789 -18.3017 -18.3017 -18.3015 -18.3015 -6.1370 -6.1370 5.8376 5.8376 5.8866 5.8866 5.8966 5.8966 8.8778 8.8778 11.9197 11.9197 11.9577 11.9577 11.9577 11.9577 k = 0.0500-0.0289 0.0408 ( 4340 PWs) bands (ev): -46.4011 -46.4011 -39.6185 -39.6185 -39.5296 -39.5296 -18.4791 -18.4791 -18.3019 -18.3019 -18.3017 -18.3017 -6.1328 -6.1328 5.8002 5.8002 5.8694 5.8694 5.8797 5.8797 8.9177 8.9177 11.9310 11.9310 11.9852 11.9852 11.9853 11.9853 k = 0.0583-0.0337 0.0476 ( 4344 PWs) bands (ev): -46.4010 -46.4010 -39.6183 -39.6183 -39.5299 -39.5299 -18.4794 -18.4794 -18.3022 -18.3022 -18.3019 -18.3019 -6.1279 -6.1279 5.7573 5.7573 5.8495 5.8495 5.8600 5.8600 8.9629 8.9629 11.9442 11.9442 12.0173 12.0173 12.0176 12.0176 k = 0.0667-0.0385 0.0544 ( 4360 PWs) bands (ev): -46.4009 -46.4009 -39.6180 -39.6180 -39.5302 -39.5302 -18.4796 -18.4796 -18.3025 -18.3025 -18.3021 -18.3021 -6.1222 -6.1222 5.7098 5.7098 5.8271 5.8271 5.8377 5.8377 9.0128 9.0128 11.9595 11.9595 12.0539 12.0539 12.0543 12.0543 k = 0.0750-0.0433 0.0612 ( 4360 PWs) bands (ev): -46.4008 -46.4008 -39.6177 -39.6177 -39.5306 -39.5306 -18.4799 -18.4799 -18.3028 -18.3028 -18.3024 -18.3024 -6.1158 -6.1158 5.6582 5.6582 5.8023 5.8023 5.8129 5.8129 9.0666 9.0666 11.9767 11.9767 12.0948 12.0948 12.0954 12.0954 k = 0.0833-0.0481 0.0680 ( 4360 PWs) bands (ev): -46.4007 -46.4007 -39.6174 -39.6174 -39.5309 -39.5309 -18.4802 -18.4802 -18.3032 -18.3032 -18.3026 -18.3026 -6.1088 -6.1088 5.6032 5.6032 5.7751 5.7751 5.7858 5.7858 9.1236 9.1236 11.9958 11.9958 12.1397 12.1397 12.1405 12.1405 k = 0.0917-0.0529 0.0748 ( 4364 PWs) bands (ev): -46.4006 -46.4006 -39.6171 -39.6171 -39.5314 -39.5314 -18.4806 -18.4806 -18.3036 -18.3036 -18.3029 -18.3029 -6.1011 -6.1011 5.5455 5.5455 5.7459 5.7459 5.7565 5.7565 9.1830 9.1830 12.0168 12.0168 12.1885 12.1885 12.1896 12.1896 k = 0.1000-0.0577 0.0816 ( 4364 PWs) bands (ev): -46.4005 -46.4005 -39.6167 -39.6167 -39.5318 -39.5318 -18.4809 -18.4809 -18.3041 -18.3041 -18.3033 -18.3033 -6.0928 -6.0928 5.4854 5.4854 5.7147 5.7147 5.7253 5.7253 9.2441 9.2441 12.0396 12.0396 12.2409 12.2409 12.2423 12.2423 k = 0.1083-0.0625 0.0885 ( 4372 PWs) bands (ev): -46.4004 -46.4004 -39.6163 -39.6163 -39.5323 -39.5323 -18.4813 -18.4813 -18.3045 -18.3045 -18.3036 -18.3036 -6.0839 -6.0839 5.4236 5.4236 5.6816 5.6816 5.6922 5.6922 9.3062 9.3062 12.0643 12.0643 12.2968 12.2968 12.2984 12.2984 k = 0.1167-0.0674 0.0953 ( 4380 PWs) bands (ev): -46.4003 -46.4003 -39.6159 -39.6159 -39.5328 -39.5328 -18.4818 -18.4818 -18.3050 -18.3050 -18.3040 -18.3040 -6.0744 -6.0744 5.3604 5.3604 5.6470 5.6470 5.6576 5.6576 9.3687 9.3687 12.0907 12.0907 12.3558 12.3558 12.3577 12.3577 k = 0.1250-0.0722 0.1021 ( 4372 PWs) bands (ev): -46.4001 -46.4001 -39.6154 -39.6154 -39.5333 -39.5333 -18.4822 -18.4822 -18.3056 -18.3056 -18.3044 -18.3044 -6.0644 -6.0644 5.2963 5.2963 5.6110 5.6110 5.6215 5.6215 9.4308 9.4308 12.1188 12.1188 12.4177 12.4177 12.4199 12.4199 k = 0.1333-0.0770 0.1089 ( 4372 PWs) bands (ev): -46.4000 -46.4000 -39.6149 -39.6149 -39.5339 -39.5339 -18.4827 -18.4827 -18.3061 -18.3061 -18.3048 -18.3048 -6.0539 -6.0539 5.2316 5.2316 5.5737 5.5737 5.5842 5.5842 9.4920 9.4920 12.1486 12.1486 12.4824 12.4824 12.4848 12.4848 k = 0.1417-0.0818 0.1157 ( 4364 PWs) bands (ev): -46.3998 -46.3998 -39.6144 -39.6144 -39.5345 -39.5345 -18.4832 -18.4832 -18.3067 -18.3067 -18.3052 -18.3052 -6.0429 -6.0429 5.1667 5.1667 5.5353 5.5353 5.5457 5.5457 9.5516 9.5516 12.1800 12.1800 12.5495 12.5495 12.5522 12.5522 k = 0.1500-0.0866 0.1225 ( 4372 PWs) bands (ev): -46.3997 -46.3997 -39.6139 -39.6139 -39.5351 -39.5351 -18.4837 -18.4837 -18.3073 -18.3073 -18.3057 -18.3057 -6.0314 -6.0314 5.1019 5.1019 5.4960 5.4960 5.5064 5.5064 9.6090 9.6090 12.2129 12.2129 12.6188 12.6188 12.6219 12.6219 k = 0.1583-0.0914 0.1293 ( 4372 PWs) bands (ev): -46.3995 -46.3995 -39.6133 -39.6133 -39.5358 -39.5358 -18.4842 -18.4842 -18.3079 -18.3079 -18.3062 -18.3062 -6.0196 -6.0196 5.0374 5.0374 5.4560 5.4560 5.4663 5.4663 9.6636 9.6636 12.2473 12.2473 12.6901 12.6901 12.6936 12.6936 k = 0.1667-0.0962 0.1361 ( 4356 PWs) bands (ev): -46.3994 -46.3994 -39.6128 -39.6128 -39.5364 -39.5364 -18.4848 -18.4848 -18.3086 -18.3086 -18.3067 -18.3067 -6.0074 -6.0074 4.9734 4.9734 5.4153 5.4153 5.4256 5.4256 9.7148 9.7148 12.2831 12.2831 12.7632 12.7632 12.7670 12.7670 k = 0.1750-0.1010 0.1429 ( 4360 PWs) bands (ev): -46.3992 -46.3992 -39.6122 -39.6122 -39.5371 -39.5371 -18.4853 -18.4853 -18.3092 -18.3092 -18.3072 -18.3072 -5.9950 -5.9950 4.9102 4.9102 5.3742 5.3742 5.3845 5.3845 9.7621 9.7621 12.3202 12.3202 12.8378 12.8378 12.8420 12.8420 k = 0.1833-0.1058 0.1497 ( 4368 PWs) bands (ev): -46.3990 -46.3990 -39.6116 -39.6116 -39.5379 -39.5379 -18.4859 -18.4859 -18.3099 -18.3099 -18.3077 -18.3077 -5.9822 -5.9822 4.8480 4.8480 5.3328 5.3328 5.3431 5.3431 9.8049 9.8049 12.3586 12.3586 12.9138 12.9138 12.9183 12.9183 k = 0.1917-0.1107 0.1565 ( 4368 PWs) bands (ev): -46.3988 -46.3988 -39.6109 -39.6109 -39.5386 -39.5386 -18.4865 -18.4865 -18.3106 -18.3106 -18.3082 -18.3082 -5.9692 -5.9692 4.7868 4.7868 5.2913 5.2913 5.3015 5.3015 9.8428 9.8428 12.3981 12.3981 12.9909 12.9909 12.9958 12.9958 k = 0.2000-0.1155 0.1633 ( 4352 PWs) bands (ev): -46.3986 -46.3986 -39.6103 -39.6103 -39.5393 -39.5393 -18.4871 -18.4871 -18.3112 -18.3112 -18.3088 -18.3088 -5.9560 -5.9560 4.7270 4.7270 5.2497 5.2497 5.2599 5.2599 9.8753 9.8753 12.4388 12.4388 13.0690 13.0690 13.0743 13.0743 k = 0.2083-0.1203 0.1701 ( 4360 PWs) bands (ev): -46.3984 -46.3984 -39.6097 -39.6097 -39.5401 -39.5401 -18.4877 -18.4877 -18.3119 -18.3119 -18.3093 -18.3093 -5.9426 -5.9426 4.6686 4.6686 5.2082 5.2082 5.2183 5.2183 9.9020 9.9020 12.4804 12.4804 13.1478 13.1478 13.1534 13.1534 k = 0.2167-0.1251 0.1769 ( 4352 PWs) bands (ev): -46.3982 -46.3982 -39.6090 -39.6090 -39.5409 -39.5409 -18.4883 -18.4883 -18.3126 -18.3126 -18.3099 -18.3099 -5.9292 -5.9292 4.6117 4.6117 5.1669 5.1669 5.1770 5.1770 9.9226 9.9226 12.5229 12.5229 13.2271 13.2271 13.2332 13.2332 k = 0.2250-0.1299 0.1837 ( 4356 PWs) bands (ev): -46.3981 -46.3981 -39.6083 -39.6083 -39.5416 -39.5416 -18.4889 -18.4889 -18.3133 -18.3133 -18.3105 -18.3105 -5.9156 -5.9156 4.5564 4.5564 5.1259 5.1259 5.1360 5.1360 9.9369 9.9369 12.5662 12.5662 13.3069 13.3069 13.3133 13.3133 k = 0.2333-0.1347 0.1905 ( 4356 PWs) bands (ev): -46.3979 -46.3979 -39.6077 -39.6077 -39.5424 -39.5424 -18.4895 -18.4895 -18.3140 -18.3140 -18.3110 -18.3110 -5.9021 -5.9021 4.5028 4.5028 5.0853 5.0853 5.0954 5.0954 9.9449 9.9449 12.6102 12.6102 13.3868 13.3868 13.3936 13.3936 k = 0.2417-0.1395 0.1973 ( 4356 PWs) bands (ev): -46.3977 -46.3977 -39.6070 -39.6070 -39.5432 -39.5432 -18.4902 -18.4902 -18.3147 -18.3147 -18.3116 -18.3116 -5.8885 -5.8885 4.4511 4.4511 5.0452 5.0452 5.0553 5.0553 9.9465 9.9465 12.6547 12.6547 13.4668 13.4668 13.4739 13.4739 k = 0.2500-0.1443 0.2041 ( 4360 PWs) bands (ev): -46.3975 -46.3975 -39.6063 -39.6063 -39.5440 -39.5440 -18.4908 -18.4908 -18.3154 -18.3154 -18.3122 -18.3122 -5.8750 -5.8750 4.4012 4.4012 5.0057 5.0057 5.0158 5.0158 9.9417 9.9417 12.6998 12.6998 13.5466 13.5466 13.5541 13.5541 k = 0.2583-0.1491 0.2109 ( 4340 PWs) bands (ev): -46.3973 -46.3973 -39.6056 -39.6056 -39.5448 -39.5448 -18.4914 -18.4914 -18.3161 -18.3161 -18.3128 -18.3128 -5.8616 -5.8616 4.3532 4.3532 4.9669 4.9669 4.9770 4.9770 9.9309 9.9309 12.7452 12.7452 13.6261 13.6261 13.6340 13.6340 k = 0.2667-0.1540 0.2177 ( 4340 PWs) bands (ev): -46.3971 -46.3971 -39.6050 -39.6050 -39.5456 -39.5456 -18.4920 -18.4920 -18.3168 -18.3168 -18.3133 -18.3133 -5.8483 -5.8483 4.3071 4.3071 4.9289 4.9289 4.9389 4.9389 9.9143 9.9143 12.7909 12.7909 13.7052 13.7052 13.7135 13.7135 k = 0.2750-0.1588 0.2245 ( 4340 PWs) bands (ev): -46.3969 -46.3969 -39.6043 -39.6043 -39.5464 -39.5464 -18.4926 -18.4926 -18.3174 -18.3174 -18.3139 -18.3139 -5.8352 -5.8352 4.2631 4.2631 4.8916 4.8916 4.9017 4.9017 9.8923 9.8923 12.8367 12.8367 13.7837 13.7837 13.7923 13.7923 k = 0.2833-0.1636 0.2313 ( 4348 PWs) bands (ev): -46.3967 -46.3967 -39.6036 -39.6036 -39.5471 -39.5471 -18.4932 -18.4932 -18.3181 -18.3181 -18.3145 -18.3145 -5.8223 -5.8223 4.2211 4.2211 4.8553 4.8553 4.8653 4.8653 9.8654 9.8654 12.8824 12.8824 13.8614 13.8614 13.8704 13.8704 k = 0.2917-0.1684 0.2381 ( 4340 PWs) bands (ev): -46.3965 -46.3965 -39.6029 -39.6029 -39.5479 -39.5479 -18.4938 -18.4938 -18.3187 -18.3187 -18.3151 -18.3151 -5.8096 -5.8096 4.1811 4.1811 4.8199 4.8199 4.8299 4.8299 9.8341 9.8341 12.9281 12.9281 13.9382 13.9382 13.9476 13.9476 k = 0.3000-0.1732 0.2449 ( 4344 PWs) bands (ev): -46.3963 -46.3963 -39.6023 -39.6023 -39.5487 -39.5487 -18.4944 -18.4944 -18.3194 -18.3194 -18.3156 -18.3156 -5.7972 -5.7972 4.1431 4.1431 4.7855 4.7855 4.7955 4.7955 9.7990 9.7990 12.9735 12.9735 14.0140 14.0140 14.0237 14.0237 k = 0.3083-0.1780 0.2518 ( 4344 PWs) bands (ev): -46.3961 -46.3961 -39.6017 -39.6017 -39.5494 -39.5494 -18.4950 -18.4950 -18.3200 -18.3200 -18.3162 -18.3162 -5.7851 -5.7851 4.1072 4.1072 4.7522 4.7522 4.7622 4.7622 9.7606 9.7606 13.0184 13.0184 14.0886 14.0886 14.0986 14.0986 k = 0.3167-0.1828 0.2586 ( 4344 PWs) bands (ev): -46.3959 -46.3959 -39.6010 -39.6010 -39.5502 -39.5502 -18.4955 -18.4955 -18.3206 -18.3206 -18.3167 -18.3167 -5.7734 -5.7734 4.0732 4.0732 4.7200 4.7200 4.7300 4.7300 9.7195 9.7195 13.0629 13.0629 14.1618 14.1618 14.1722 14.1722 k = 0.3250-0.1876 0.2654 ( 4352 PWs) bands (ev): -46.3957 -46.3957 -39.6004 -39.6004 -39.5509 -39.5509 -18.4960 -18.4960 -18.3212 -18.3212 -18.3172 -18.3172 -5.7619 -5.7619 4.0413 4.0413 4.6890 4.6890 4.6990 4.6990 9.6762 9.6762 13.1067 13.1067 14.2335 14.2335 14.2442 14.2442 k = 0.3333-0.1925 0.2722 ( 4368 PWs) bands (ev): -46.3956 -46.3956 -39.5999 -39.5999 -39.5516 -39.5516 -18.4966 -18.4966 -18.3217 -18.3217 -18.3177 -18.3177 -5.7509 -5.7509 4.0114 4.0114 4.6592 4.6592 4.6692 4.6692 9.6314 9.6314 13.1496 13.1496 14.3035 14.3035 14.3146 14.3146 k = 0.3417-0.1973 0.2790 ( 4352 PWs) bands (ev): -46.3954 -46.3954 -39.5993 -39.5993 -39.5522 -39.5522 -18.4971 -18.4971 -18.3222 -18.3222 -18.3182 -18.3182 -5.7403 -5.7403 3.9834 3.9834 4.6306 4.6306 4.6406 4.6406 9.5856 9.5856 13.1916 13.1916 14.3717 14.3717 14.3831 14.3831 k = 0.3500-0.2021 0.2858 ( 4348 PWs) bands (ev): -46.3952 -46.3952 -39.5987 -39.5987 -39.5529 -39.5529 -18.4976 -18.4976 -18.3228 -18.3228 -18.3187 -18.3187 -5.7301 -5.7301 3.9574 3.9574 4.6033 4.6033 4.6133 4.6133 9.5392 9.5392 13.2325 13.2325 14.4380 14.4380 14.4496 14.4496 k = 0.3583-0.2069 0.2926 ( 4348 PWs) bands (ev): -46.3951 -46.3951 -39.5982 -39.5982 -39.5535 -39.5535 -18.4980 -18.4980 -18.3233 -18.3233 -18.3192 -18.3192 -5.7204 -5.7204 3.9331 3.9331 4.5773 4.5773 4.5873 4.5873 9.4928 9.4928 13.2722 13.2722 14.5020 14.5020 14.5140 14.5140 k = 0.3667-0.2117 0.2994 ( 4348 PWs) bands (ev): -46.3949 -46.3949 -39.5977 -39.5977 -39.5541 -39.5541 -18.4985 -18.4985 -18.3237 -18.3237 -18.3196 -18.3196 -5.7111 -5.7111 3.9108 3.9108 4.5526 4.5526 4.5626 4.5626 9.4468 9.4468 13.3106 13.3106 14.5638 14.5638 14.5761 14.5761 k = 0.3750-0.2165 0.3062 ( 4348 PWs) bands (ev): -46.3948 -46.3948 -39.5972 -39.5972 -39.5547 -39.5547 -18.4989 -18.4989 -18.3242 -18.3242 -18.3200 -18.3200 -5.7024 -5.7024 3.8901 3.8901 4.5293 4.5293 4.5394 4.5394 9.4017 9.4017 13.3474 13.3474 14.6231 14.6231 14.6356 14.6356 k = 0.3833-0.2213 0.3130 ( 4340 PWs) bands (ev): -46.3947 -46.3947 -39.5967 -39.5967 -39.5552 -39.5552 -18.4993 -18.4993 -18.3246 -18.3246 -18.3204 -18.3204 -5.6941 -5.6941 3.8712 3.8712 4.5074 4.5074 4.5175 4.5175 9.3577 9.3577 13.3826 13.3826 14.6797 14.6797 14.6925 14.6925 k = 0.3917-0.2261 0.3198 ( 4332 PWs) bands (ev): -46.3945 -46.3945 -39.5962 -39.5962 -39.5558 -39.5558 -18.4997 -18.4997 -18.3250 -18.3250 -18.3208 -18.3208 -5.6864 -5.6864 3.8540 3.8540 4.4870 4.4870 4.4970 4.4970 9.3154 9.3154 13.4160 13.4160 14.7334 14.7334 14.7465 14.7465 k = 0.4000-0.2309 0.3266 ( 4332 PWs) bands (ev): -46.3944 -46.3944 -39.5958 -39.5958 -39.5562 -39.5562 -18.5000 -18.5000 -18.3253 -18.3253 -18.3212 -18.3212 -5.6792 -5.6792 3.8383 3.8383 4.4679 4.4679 4.4780 4.4780 9.2749 9.2749 13.4475 13.4475 14.7842 14.7842 14.7974 14.7974 k = 0.4083-0.2358 0.3334 ( 4320 PWs) bands (ev): -46.3943 -46.3943 -39.5954 -39.5954 -39.5567 -39.5567 -18.5003 -18.5003 -18.3257 -18.3257 -18.3215 -18.3215 -5.6725 -5.6725 3.8242 3.8242 4.4503 4.4503 4.4604 4.4604 9.2366 9.2366 13.4770 13.4770 14.8317 14.8317 14.8452 14.8452 k = 0.4167-0.2406 0.3402 ( 4320 PWs) bands (ev): -46.3942 -46.3942 -39.5951 -39.5951 -39.5571 -39.5571 -18.5006 -18.5006 -18.3260 -18.3260 -18.3218 -18.3218 -5.6664 -5.6664 3.8116 3.8116 4.4342 4.4342 4.4443 4.4443 9.2007 9.2007 13.5043 13.5043 14.8758 14.8758 14.8895 14.8895 k = 0.4250-0.2454 0.3470 ( 4320 PWs) bands (ev): -46.3941 -46.3941 -39.5947 -39.5947 -39.5575 -39.5575 -18.5009 -18.5009 -18.3263 -18.3263 -18.3221 -18.3221 -5.6608 -5.6608 3.8003 3.8003 4.4196 4.4196 4.4297 4.4297 9.1676 9.1676 13.5294 13.5294 14.9164 14.9164 14.9303 14.9303 k = 0.4333-0.2502 0.3538 ( 4320 PWs) bands (ev): -46.3940 -46.3940 -39.5944 -39.5944 -39.5578 -39.5578 -18.5012 -18.5012 -18.3265 -18.3265 -18.3223 -18.3223 -5.6558 -5.6558 3.7904 3.7904 4.4065 4.4065 4.4166 4.4166 9.1374 9.1374 13.5521 13.5521 14.9532 14.9532 14.9673 14.9673 k = 0.4417-0.2550 0.3606 ( 4328 PWs) bands (ev): -46.3939 -46.3939 -39.5942 -39.5942 -39.5581 -39.5581 -18.5014 -18.5014 -18.3268 -18.3268 -18.3226 -18.3226 -5.6514 -5.6514 3.7819 3.7819 4.3949 4.3949 4.4050 4.4050 9.1102 9.1102 13.5725 13.5725 14.9861 14.9861 15.0004 15.0004 k = 0.4500-0.2598 0.3674 ( 4328 PWs) bands (ev): -46.3939 -46.3939 -39.5940 -39.5940 -39.5584 -39.5584 -18.5016 -18.5016 -18.3270 -18.3270 -18.3228 -18.3228 -5.6476 -5.6476 3.7745 3.7745 4.3848 4.3848 4.3949 4.3949 9.0864 9.0864 13.5902 13.5902 15.0150 15.0150 15.0294 15.0294 k = 0.4583-0.2646 0.3742 ( 4332 PWs) bands (ev): -46.3938 -46.3938 -39.5938 -39.5938 -39.5586 -39.5586 -18.5017 -18.5017 -18.3271 -18.3271 -18.3229 -18.3229 -5.6443 -5.6443 3.7684 3.7684 4.3763 4.3763 4.3864 4.3864 9.0660 9.0660 13.6054 13.6054 15.0397 15.0397 15.0542 15.0542 k = 0.4667-0.2694 0.3810 ( 4332 PWs) bands (ev): -46.3938 -46.3938 -39.5936 -39.5936 -39.5588 -39.5588 -18.5019 -18.5019 -18.3273 -18.3273 -18.3231 -18.3231 -5.6417 -5.6417 3.7635 3.7635 4.3693 4.3693 4.3794 4.3794 9.0491 9.0491 13.6179 13.6179 15.0601 15.0601 15.0747 15.0747 k = 0.4750-0.2742 0.3878 ( 4340 PWs) bands (ev): -46.3937 -46.3937 -39.5935 -39.5935 -39.5589 -39.5589 -18.5020 -18.5020 -18.3274 -18.3274 -18.3232 -18.3232 -5.6396 -5.6396 3.7597 3.7597 4.3638 4.3638 4.3739 4.3739 9.0359 9.0359 13.6277 13.6277 15.0761 15.0761 15.0907 15.0907 k = 0.4833-0.2791 0.3946 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5934 -39.5934 -39.5591 -39.5591 -18.5020 -18.5020 -18.3274 -18.3274 -18.3233 -18.3233 -5.6381 -5.6381 3.7570 3.7570 4.3599 4.3599 4.3700 4.3700 9.0264 9.0264 13.6347 13.6347 15.0875 15.0875 15.1023 15.1023 k = 0.4917-0.2839 0.4014 ( 4356 PWs) bands (ev): -46.3937 -46.3937 -39.5934 -39.5934 -39.5591 -39.5591 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6372 -5.6372 3.7554 3.7554 4.3576 4.3576 4.3677 4.3677 9.0207 9.0207 13.6389 13.6389 15.0945 15.0945 15.1092 15.1092 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -46.3937 -46.3937 -39.5934 -39.5934 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6369 -5.6369 3.7548 3.7548 4.3568 4.3568 4.3669 4.3669 9.0188 9.0188 13.6403 13.6403 15.0968 15.0968 15.1115 15.1115 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -46.3937 -46.3937 -39.5934 -39.5934 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6369 -5.6369 3.7548 3.7548 4.3568 4.3568 4.3669 4.3669 9.0188 9.0188 13.6403 13.6403 15.0968 15.0968 15.1115 15.1115 k = 0.5000-0.2791 0.4151 ( 4352 PWs) bands (ev): -46.3937 -46.3937 -39.5933 -39.5933 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6368 -5.6368 3.7552 3.7552 4.3557 4.3557 4.3658 4.3658 9.0230 9.0230 13.6426 13.6426 15.0931 15.0931 15.1097 15.1097 k = 0.5000-0.2694 0.4219 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5933 -39.5933 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6364 -5.6364 3.7562 3.7562 4.3519 4.3519 4.3630 4.3630 9.0357 9.0357 13.6494 13.6494 15.0765 15.0765 15.1101 15.1101 k = 0.5000-0.2598 0.4287 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5931 -39.5931 -39.5593 -39.5593 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6358 -5.6358 3.7580 3.7580 4.3446 4.3446 4.3593 4.3593 9.0568 9.0568 13.6606 13.6606 15.0453 15.0453 15.1147 15.1147 k = 0.5000-0.2502 0.4355 ( 4334 PWs) bands (ev): -46.3937 -46.3937 -39.5930 -39.5930 -39.5595 -39.5595 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6349 -5.6349 3.7604 3.7604 4.3338 4.3338 4.3551 4.3551 9.0862 9.0862 13.6762 13.6762 15.0014 15.0014 15.1219 15.1219 k = 0.5000-0.2406 0.4423 ( 4330 PWs) bands (ev): -46.3937 -46.3937 -39.5927 -39.5927 -39.5597 -39.5597 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6338 -5.6338 3.7635 3.7635 4.3197 4.3197 4.3502 4.3502 9.1236 9.1236 13.6963 13.6963 14.9457 14.9458 15.1316 15.1316 k = 0.5000-0.2309 0.4491 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5925 -39.5925 -39.5600 -39.5600 -18.5021 -18.5021 -18.3275 -18.3275 -18.3235 -18.3235 -5.6324 -5.6324 3.7673 3.7673 4.3027 4.3027 4.3445 4.3445 9.1687 9.1687 13.7206 13.7206 14.8793 14.8793 15.1437 15.1437 k = 0.5000-0.2213 0.4559 ( 4338 PWs) bands (ev): -46.3937 -46.3937 -39.5922 -39.5922 -39.5603 -39.5603 -18.5022 -18.5022 -18.3274 -18.3274 -18.3236 -18.3236 -5.6309 -5.6309 3.7718 3.7718 4.2831 4.2831 4.3380 4.3380 9.2214 9.2214 13.7491 13.7491 14.8028 14.8028 15.1580 15.1581 k = 0.5000-0.2117 0.4627 ( 4338 PWs) bands (ev): -46.3937 -46.3937 -39.5919 -39.5919 -39.5606 -39.5606 -18.5022 -18.5022 -18.3274 -18.3274 -18.3236 -18.3236 -5.6291 -5.6291 3.7769 3.7769 4.2613 4.2613 4.3306 4.3306 9.2813 9.2813 13.7817 13.7817 14.7172 14.7172 15.1749 15.1749 k = 0.5000-0.2021 0.4695 ( 4334 PWs) bands (ev): -46.3937 -46.3937 -39.5915 -39.5915 -39.5610 -39.5610 -18.5022 -18.5022 -18.3274 -18.3274 -18.3237 -18.3237 -5.6272 -5.6272 3.7827 3.7827 4.2377 4.2377 4.3225 4.3225 9.3480 9.3480 13.8182 13.8182 14.6233 14.6233 15.1941 15.1941 k = 0.5000-0.1925 0.4763 ( 4322 PWs) bands (ev): -46.3937 -46.3937 -39.5910 -39.5910 -39.5614 -39.5614 -18.5022 -18.5022 -18.3274 -18.3274 -18.3238 -18.3238 -5.6251 -5.6251 3.7891 3.7891 4.2126 4.2126 4.3134 4.3134 9.4212 9.4212 13.8585 13.8585 14.5220 14.5220 15.2160 15.2160 k = 0.5000-0.1828 0.4831 ( 4326 PWs) bands (ev): -46.3937 -46.3937 -39.5906 -39.5906 -39.5619 -39.5619 -18.5023 -18.5023 -18.3273 -18.3273 -18.3239 -18.3239 -5.6229 -5.6229 3.7962 3.7962 4.1863 4.1863 4.3037 4.3037 9.5006 9.5006 13.9024 13.9024 14.4140 14.4140 15.2406 15.2406 k = 0.5000-0.1732 0.4899 ( 4326 PWs) bands (ev): -46.3937 -46.3937 -39.5901 -39.5901 -39.5624 -39.5624 -18.5023 -18.5023 -18.3273 -18.3273 -18.3240 -18.3240 -5.6206 -5.6206 3.8040 3.8040 4.1592 4.1592 4.2931 4.2931 9.5858 9.5858 13.9497 13.9497 14.3001 14.3001 15.2680 15.2680 k = 0.5000-0.1636 0.4967 ( 4332 PWs) bands (ev): -46.3937 -46.3937 -39.5895 -39.5895 -39.5629 -39.5629 -18.5023 -18.5023 -18.3273 -18.3273 -18.3241 -18.3241 -5.6182 -5.6182 3.8123 3.8123 4.1317 4.1317 4.2819 4.2819 9.6764 9.6764 14.0000 14.0000 14.1811 14.1811 15.2984 15.2984 k = 0.5000-0.1540 0.5035 ( 4334 PWs) bands (ev): -46.3937 -46.3937 -39.5890 -39.5890 -39.5635 -39.5635 -18.5024 -18.5024 -18.3273 -18.3273 -18.3242 -18.3242 -5.6157 -5.6157 3.8212 3.8212 4.1039 4.1039 4.2700 4.2700 9.7721 9.7721 14.0522 14.0522 14.0587 14.0587 15.3321 15.3321 k = 0.5000-0.1443 0.5103 ( 4330 PWs) bands (ev): -46.3937 -46.3937 -39.5883 -39.5883 -39.5641 -39.5641 -18.5024 -18.5024 -18.3272 -18.3272 -18.3243 -18.3243 -5.6133 -5.6133 3.8308 3.8308 4.0763 4.0763 4.2575 4.2575 9.8726 9.8726 13.9301 13.9301 14.1090 14.1090 15.3691 15.3691 k = 0.5000-0.1347 0.5171 ( 4330 PWs) bands (ev): -46.3937 -46.3937 -39.5877 -39.5877 -39.5648 -39.5648 -18.5024 -18.5024 -18.3272 -18.3272 -18.3244 -18.3244 -5.6108 -5.6108 3.8409 3.8409 4.0491 4.0491 4.2444 4.2444 9.9775 9.9775 13.7993 13.7993 14.1669 14.1669 15.4098 15.4098 k = 0.5000-0.1251 0.5239 ( 4324 PWs) bands (ev): -46.3937 -46.3937 -39.5870 -39.5870 -39.5655 -39.5655 -18.5024 -18.5024 -18.3271 -18.3271 -18.3245 -18.3245 -5.6083 -5.6083 3.8515 3.8515 4.0227 4.0227 4.2308 4.2308 10.0865 10.0865 13.6656 13.6656 14.2266 14.2266 15.4545 15.4545 k = 0.5000-0.1155 0.5307 ( 4318 PWs) bands (ev): -46.3937 -46.3937 -39.5863 -39.5863 -39.5662 -39.5662 -18.5025 -18.5025 -18.3271 -18.3271 -18.3246 -18.3246 -5.6059 -5.6059 3.8627 3.8627 3.9972 3.9972 4.2168 4.2168 10.1993 10.1993 13.5296 13.5296 14.2877 14.2877 15.4409 15.4409 k = 0.5000-0.1058 0.5375 ( 4320 PWs) bands (ev): -46.3937 -46.3937 -39.5856 -39.5856 -39.5669 -39.5669 -18.5025 -18.5025 -18.3270 -18.3270 -18.3248 -18.3248 -5.6035 -5.6035 3.8744 3.8744 3.9729 3.9729 4.2023 4.2023 10.3155 10.3155 13.3917 13.3917 14.3496 14.3496 15.4108 15.4108 k = 0.5000-0.0962 0.5443 ( 4316 PWs) bands (ev): -46.3937 -46.3937 -39.5848 -39.5848 -39.5677 -39.5677 -18.5025 -18.5025 -18.3270 -18.3270 -18.3249 -18.3249 -5.6013 -5.6013 3.8866 3.8866 3.9500 3.9500 4.1875 4.1875 10.4348 10.4348 13.2522 13.2522 14.4121 14.4121 15.3793 15.3793 k = 0.5000-0.0866 0.5511 ( 4320 PWs) bands (ev): -46.3937 -46.3937 -39.5840 -39.5840 -39.5685 -39.5685 -18.5026 -18.5026 -18.3269 -18.3269 -18.3250 -18.3250 -5.5992 -5.5992 3.8992 3.8992 3.9288 3.9288 4.1724 4.1724 10.5569 10.5569 13.1117 13.1117 14.4746 14.4746 15.3464 15.3464 k = 0.5000-0.0770 0.5579 ( 4332 PWs) bands (ev): -46.3937 -46.3937 -39.5832 -39.5832 -39.5693 -39.5693 -18.5026 -18.5026 -18.3269 -18.3269 -18.3251 -18.3251 -5.5973 -5.5973 3.9078 3.9078 3.9138 3.9138 4.1570 4.1570 10.6815 10.6815 12.9705 12.9705 14.5366 14.5366 15.3121 15.3121 k = 0.5000-0.0674 0.5647 ( 4332 PWs) bands (ev): -46.3937 -46.3937 -39.5824 -39.5824 -39.5701 -39.5701 -18.5026 -18.5026 -18.3268 -18.3268 -18.3252 -18.3252 -5.5955 -5.5955 3.8913 3.8913 3.9263 3.9263 4.1414 4.1414 10.8080 10.8080 12.8292 12.8292 14.5979 14.5979 15.2763 15.2763 k = 0.5000-0.0577 0.5715 ( 4340 PWs) bands (ev): -46.3937 -46.3937 -39.5816 -39.5816 -39.5710 -39.5710 -18.5026 -18.5026 -18.3267 -18.3267 -18.3253 -18.3253 -5.5939 -5.5939 3.8759 3.8759 3.9401 3.9401 4.1256 4.1256 10.9361 10.9361 12.6883 12.6883 14.6580 14.6580 15.2391 15.2391 k = 0.5000-0.0481 0.5784 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5807 -39.5807 -39.5718 -39.5718 -18.5026 -18.5026 -18.3267 -18.3267 -18.3254 -18.3254 -5.5925 -5.5925 3.8626 3.8626 3.9544 3.9544 4.1097 4.1097 11.0649 11.0649 12.5485 12.5485 14.7166 14.7166 15.2003 15.2003 k = 0.5000-0.0385 0.5852 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5798 -39.5798 -39.5727 -39.5727 -18.5027 -18.5027 -18.3266 -18.3266 -18.3255 -18.3255 -5.5914 -5.5914 3.8515 3.8515 3.9690 3.9690 4.0938 4.0938 11.1933 11.1933 12.4112 12.4112 14.7734 14.7734 15.1600 15.1600 k = 0.5000-0.0289 0.5920 ( 4338 PWs) bands (ev): -46.3937 -46.3937 -39.5789 -39.5789 -39.5736 -39.5736 -18.5027 -18.5027 -18.3266 -18.3266 -18.3256 -18.3256 -5.5905 -5.5905 3.8429 3.8429 3.9839 3.9839 4.0778 4.0778 11.3190 11.3190 12.2784 12.2784 14.8285 14.8285 15.1181 15.1181 k = 0.5000-0.0192 0.5988 ( 4344 PWs) bands (ev): -46.3937 -46.3937 -39.5781 -39.5781 -39.5745 -39.5745 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5898 -5.5898 3.8367 3.8367 3.9991 3.9991 4.0618 4.0618 11.4369 11.4369 12.1555 12.1555 14.8816 14.8816 15.0745 15.0745 k = 0.5000-0.0096 0.6056 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5772 -39.5772 -39.5754 -39.5754 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5894 -5.5894 3.8329 3.8329 4.0145 4.0145 4.0460 4.0460 11.5334 11.5334 12.0559 12.0559 14.9327 14.9327 15.0291 15.0291 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5893 -5.5893 3.8316 3.8316 4.0288 4.0288 4.0315 4.0315 11.5753 11.5753 12.0131 12.0131 14.9808 14.9808 14.9830 14.9830 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5893 -5.5893 3.8316 3.8316 4.0288 4.0288 4.0315 4.0315 11.5753 11.5753 12.0131 12.0131 14.9808 14.9808 14.9830 14.9830 k = 0.4943 0.0098 0.6124 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5769 -39.5769 -39.5757 -39.5757 -18.5027 -18.5027 -18.3265 -18.3265 -18.3256 -18.3256 -5.5894 -5.5894 3.8274 3.8274 4.0197 4.0197 4.0462 4.0462 11.5552 11.5552 12.0337 12.0337 14.9490 14.9490 15.0137 15.0137 k = 0.4886 0.0197 0.6124 ( 4349 PWs) bands (ev): -46.3937 -46.3937 -39.5775 -39.5775 -39.5751 -39.5751 -18.5027 -18.5027 -18.3267 -18.3267 -18.3254 -18.3254 -5.5897 -5.5897 3.8165 3.8165 4.0099 4.0099 4.0707 4.0707 11.5032 11.5032 12.0875 12.0875 14.9164 14.9164 15.0437 15.0437 k = 0.4830 0.0295 0.6124 ( 4347 PWs) bands (ev): -46.3937 -46.3937 -39.5780 -39.5780 -39.5745 -39.5745 -18.5027 -18.5027 -18.3269 -18.3269 -18.3252 -18.3252 -5.5901 -5.5901 3.8015 3.8015 4.0006 4.0006 4.1011 4.1011 11.4331 11.4331 12.1608 12.1608 14.8843 14.8843 15.0717 15.0717 k = 0.4773 0.0394 0.6124 ( 4339 PWs) bands (ev): -46.3937 -46.3937 -39.5785 -39.5785 -39.5740 -39.5740 -18.5026 -18.5026 -18.3272 -18.3272 -18.3249 -18.3249 -5.5907 -5.5907 3.7845 3.7845 3.9918 3.9918 4.1351 4.1351 11.3542 11.3542 12.2446 12.2446 14.8530 14.8530 15.0979 15.0979 k = 0.4716 0.0492 0.6124 ( 4337 PWs) bands (ev): -46.3937 -46.3937 -39.5790 -39.5790 -39.5735 -39.5735 -18.5026 -18.5026 -18.3274 -18.3274 -18.3246 -18.3246 -5.5914 -5.5914 3.7666 3.7666 3.9836 3.9836 4.1714 4.1714 11.2714 11.2714 12.3342 12.3342 14.8227 14.8227 15.1222 15.1222 k = 0.4659 0.0590 0.6124 ( 4337 PWs) bands (ev): -46.3937 -46.3937 -39.5795 -39.5795 -39.5730 -39.5730 -18.5026 -18.5026 -18.3276 -18.3276 -18.3243 -18.3243 -5.5923 -5.5923 3.7486 3.7486 3.9759 3.9759 4.2089 4.2089 11.1874 11.1874 12.4272 12.4272 14.7937 14.7937 15.1449 15.1449 k = 0.4602 0.0689 0.6124 ( 4335 PWs) bands (ev): -46.3937 -46.3937 -39.5800 -39.5800 -39.5725 -39.5725 -18.5026 -18.5026 -18.3278 -18.3278 -18.3241 -18.3241 -5.5931 -5.5931 3.7308 3.7308 3.9687 3.9687 4.2471 4.2471 11.1038 11.1038 12.5221 12.5221 14.7663 14.7663 15.1658 15.1658 k = 0.4545 0.0787 0.6124 ( 4331 PWs) bands (ev): -46.3937 -46.3937 -39.5804 -39.5804 -39.5721 -39.5721 -18.5025 -18.5025 -18.3280 -18.3280 -18.3238 -18.3238 -5.5941 -5.5941 3.7137 3.7137 3.9620 3.9620 4.2854 4.2854 11.0216 11.0216 12.6181 12.6181 14.7406 14.7406 15.1852 15.1852 k = 0.4489 0.0886 0.6124 ( 4331 PWs) bands (ev): -46.3937 -46.3937 -39.5808 -39.5808 -39.5717 -39.5717 -18.5025 -18.5025 -18.3282 -18.3282 -18.3235 -18.3235 -5.5951 -5.5951 3.6973 3.6973 3.9558 3.9558 4.3234 4.3234 10.9418 10.9418 12.7143 12.7143 14.7169 14.7169 15.2029 15.2029 k = 0.4432 0.0984 0.6124 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5812 -39.5812 -39.5713 -39.5713 -18.5025 -18.5025 -18.3283 -18.3283 -18.3233 -18.3233 -5.5961 -5.5961 3.6818 3.6818 3.9502 3.9502 4.3605 4.3605 10.8650 10.8650 12.8101 12.8101 14.6955 14.6955 15.2191 15.2191 k = 0.4375 0.1083 0.6124 ( 4338 PWs) bands (ev): -46.3938 -46.3938 -39.5815 -39.5815 -39.5709 -39.5709 -18.5025 -18.5025 -18.3285 -18.3285 -18.3230 -18.3230 -5.5970 -5.5970 3.6673 3.6673 3.9450 3.9450 4.3964 4.3964 10.7919 10.7919 12.9050 12.9050 14.6767 14.6767 15.2339 15.2339 k = 0.4318 0.1181 0.6124 ( 4338 PWs) bands (ev): -46.3938 -46.3938 -39.5819 -39.5819 -39.5706 -39.5706 -18.5024 -18.5024 -18.3286 -18.3286 -18.3228 -18.3228 -5.5980 -5.5980 3.6539 3.6539 3.9403 3.9403 4.4308 4.4308 10.7231 10.7231 12.9982 12.9982 14.6608 14.6608 15.2472 15.2472 k = 0.4261 0.1279 0.6124 ( 4334 PWs) bands (ev): -46.3938 -46.3938 -39.5822 -39.5822 -39.5703 -39.5703 -18.5024 -18.5024 -18.3288 -18.3288 -18.3226 -18.3226 -5.5989 -5.5989 3.6416 3.6416 3.9360 3.9360 4.4632 4.4632 10.6590 10.6590 13.0889 13.0889 14.6481 14.6481 15.2591 15.2591 k = 0.4205 0.1378 0.6124 ( 4339 PWs) bands (ev): -46.3938 -46.3938 -39.5824 -39.5824 -39.5700 -39.5700 -18.5024 -18.5024 -18.3289 -18.3289 -18.3224 -18.3224 -5.5998 -5.5998 3.6305 3.6305 3.9322 3.9322 4.4934 4.4934 10.6003 10.6003 13.1762 13.1762 14.6391 14.6391 15.2696 15.2696 k = 0.4148 0.1476 0.6124 ( 4339 PWs) bands (ev): -46.3938 -46.3938 -39.5827 -39.5827 -39.5698 -39.5698 -18.5024 -18.5024 -18.3290 -18.3290 -18.3222 -18.3222 -5.6006 -5.6006 3.6207 3.6207 3.9289 3.9289 4.5209 4.5209 10.5472 10.5472 13.2592 13.2592 14.6342 14.6342 15.2788 15.2788 k = 0.4091 0.1575 0.6124 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5829 -39.5829 -39.5696 -39.5696 -18.5024 -18.5024 -18.3291 -18.3291 -18.3221 -18.3221 -5.6013 -5.6013 3.6121 3.6121 3.9260 3.9260 4.5455 4.5455 10.5003 10.5003 13.3364 13.3364 14.6342 14.6342 15.2044 15.2044 k = 0.4034 0.1673 0.6124 ( 4342 PWs) bands (ev): -46.3938 -46.3938 -39.5831 -39.5831 -39.5694 -39.5694 -18.5023 -18.5023 -18.3292 -18.3292 -18.3219 -18.3219 -5.6020 -5.6020 3.6048 3.6048 3.9236 3.9236 4.5668 4.5668 10.4599 10.4599 13.4064 13.4064 14.6396 14.6396 15.1261 15.1261 k = 0.3977 0.1771 0.6124 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5832 -39.5832 -39.5693 -39.5693 -18.5023 -18.5023 -18.3292 -18.3292 -18.3218 -18.3218 -5.6025 -5.6025 3.5988 3.5988 3.9216 3.9216 4.5847 4.5847 10.4264 10.4264 13.4674 13.4674 14.6511 14.6511 15.0513 15.0513 k = 0.3920 0.1870 0.6124 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5833 -39.5833 -39.5691 -39.5691 -18.5023 -18.5023 -18.3293 -18.3293 -18.3217 -18.3217 -5.6029 -5.6029 3.5941 3.5941 3.9201 3.9201 4.5988 4.5988 10.4000 10.4000 13.5177 13.5177 14.6691 14.6691 14.9812 14.9812 k = 0.3864 0.1968 0.6124 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5834 -39.5834 -39.5691 -39.5691 -18.5023 -18.5023 -18.3293 -18.3293 -18.3217 -18.3217 -5.6032 -5.6032 3.5908 3.5908 3.9190 3.9190 4.6090 4.6090 10.3810 10.3810 13.5552 13.5552 14.6932 14.6932 14.9183 14.9183 k = 0.3807 0.2067 0.6124 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5834 -39.5834 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5887 3.5887 3.9184 3.9184 4.6152 4.6152 10.3696 10.3696 13.5785 13.5785 14.7202 14.7202 14.8673 14.8673 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.3691 0.2131 0.6028 ( 4354 PWs) bands (ev): -46.3939 -46.3939 -39.5826 -39.5826 -39.5699 -39.5699 -18.5023 -18.5023 -18.3295 -18.3295 -18.3213 -18.3213 -5.6026 -5.6026 3.5464 3.5464 3.9345 3.9345 4.6404 4.6404 10.4565 10.4565 13.4947 13.4947 14.7094 14.7094 14.9426 14.9426 k = 0.3633 0.2097 0.5932 ( 4354 PWs) bands (ev): -46.3939 -46.3939 -39.5817 -39.5817 -39.5708 -39.5708 -18.5022 -18.5022 -18.3297 -18.3297 -18.3210 -18.3210 -5.6020 -5.6020 3.5069 3.5069 3.9517 3.9517 4.6644 4.6644 10.5466 10.5466 13.4015 13.4015 14.6837 14.6837 15.0466 15.0466 k = 0.3574 0.2064 0.5837 ( 4346 PWs) bands (ev): -46.3939 -46.3939 -39.5807 -39.5807 -39.5717 -39.5717 -18.5022 -18.5022 -18.3298 -18.3298 -18.3207 -18.3207 -5.6019 -5.6019 3.4696 3.4696 3.9697 3.9697 4.6890 4.6890 10.6359 10.6359 13.3073 13.3073 14.6586 14.6586 15.1553 15.1553 k = 0.3516 0.2030 0.5741 ( 4346 PWs) bands (ev): -46.3940 -46.3940 -39.5797 -39.5797 -39.5726 -39.5726 -18.5021 -18.5021 -18.3299 -18.3299 -18.3203 -18.3203 -5.6021 -5.6021 3.4347 3.4347 3.9886 3.9886 4.7144 4.7144 10.7241 10.7241 13.2127 13.2127 14.6342 14.6342 15.1411 15.1411 k = 0.3457 0.1996 0.5645 ( 4346 PWs) bands (ev): -46.3940 -46.3940 -39.5787 -39.5787 -39.5736 -39.5736 -18.5020 -18.5020 -18.3301 -18.3301 -18.3199 -18.3199 -5.6029 -5.6029 3.4025 3.4025 4.0085 4.0085 4.7405 4.7405 10.8109 10.8109 13.1182 13.1182 14.6106 14.6106 15.0952 15.0952 k = 0.3398 0.1962 0.5550 ( 4346 PWs) bands (ev): -46.3941 -46.3941 -39.5777 -39.5777 -39.5746 -39.5746 -18.5019 -18.5019 -18.3301 -18.3301 -18.3196 -18.3196 -5.6041 -5.6041 3.3730 3.3730 4.0292 4.0292 4.7672 4.7672 10.8961 10.8961 13.0240 13.0240 14.5880 14.5880 15.0476 15.0476 k = 0.3340 0.1928 0.5454 ( 4358 PWs) bands (ev): -46.3941 -46.3941 -39.5767 -39.5767 -39.5757 -39.5757 -18.5018 -18.5018 -18.3302 -18.3302 -18.3192 -18.3192 -5.6058 -5.6058 3.3464 3.3464 4.0508 4.0508 4.7946 4.7946 10.9795 10.9795 12.9305 12.9305 14.5666 14.5666 14.9984 14.9984 k = 0.3281 0.1894 0.5358 ( 4350 PWs) bands (ev): -46.3942 -46.3942 -39.5767 -39.5767 -39.5756 -39.5756 -18.5017 -18.5017 -18.3302 -18.3302 -18.3188 -18.3188 -5.6080 -5.6080 3.3229 3.3229 4.0733 4.0733 4.8224 4.8224 11.0607 11.0607 12.8382 12.8382 14.5465 14.5465 14.9478 14.9478 k = 0.3223 0.1861 0.5263 ( 4350 PWs) bands (ev): -46.3943 -46.3943 -39.5777 -39.5777 -39.5745 -39.5745 -18.5015 -18.5015 -18.3302 -18.3302 -18.3184 -18.3184 -5.6109 -5.6109 3.3026 3.3026 4.0968 4.0968 4.8508 4.8508 11.1393 11.1393 12.7475 12.7475 14.5278 14.5278 14.8956 14.8956 k = 0.3164 0.1827 0.5167 ( 4339 PWs) bands (ev): -46.3943 -46.3943 -39.5788 -39.5788 -39.5734 -39.5734 -18.5013 -18.5013 -18.3302 -18.3302 -18.3180 -18.3180 -5.6143 -5.6143 3.2855 3.2855 4.1212 4.1212 4.8797 4.8797 11.2149 11.2149 12.6588 12.6588 14.5107 14.5107 14.8420 14.8420 k = 0.3105 0.1793 0.5071 ( 4331 PWs) bands (ev): -46.3944 -46.3944 -39.5798 -39.5798 -39.5723 -39.5723 -18.5011 -18.5011 -18.3302 -18.3302 -18.3176 -18.3176 -5.6183 -5.6183 3.2717 3.2717 4.1465 4.1465 4.9089 4.9089 11.2868 11.2868 12.5730 12.5730 14.4954 14.4954 14.7871 14.7871 k = 0.3047 0.1759 0.4976 ( 4331 PWs) bands (ev): -46.3945 -46.3945 -39.5809 -39.5809 -39.5711 -39.5711 -18.5009 -18.5009 -18.3301 -18.3301 -18.3171 -18.3171 -5.6229 -5.6229 3.2614 3.2614 4.1727 4.1727 4.9385 4.9385 11.3541 11.3541 12.4908 12.4908 14.4820 14.4820 14.7308 14.7308 k = 0.2988 0.1725 0.4880 ( 4341 PWs) bands (ev): -46.3946 -46.3946 -39.5820 -39.5820 -39.5700 -39.5700 -18.5007 -18.5007 -18.3299 -18.3299 -18.3167 -18.3167 -5.6282 -5.6282 3.2545 3.2545 4.1999 4.1999 4.9684 4.9684 11.4154 11.4154 12.4138 12.4138 14.4706 14.4706 14.6733 14.6733 k = 0.2930 0.1691 0.4784 ( 4349 PWs) bands (ev): -46.3947 -46.3947 -39.5831 -39.5831 -39.5688 -39.5688 -18.5004 -18.5004 -18.3298 -18.3298 -18.3163 -18.3163 -5.6341 -5.6341 3.2512 3.2512 4.2281 4.2281 4.9986 4.9986 11.4688 11.4688 12.3438 12.3438 14.4614 14.4614 14.6145 14.6145 k = 0.2871 0.1658 0.4688 ( 4345 PWs) bands (ev): -46.3948 -46.3948 -39.5843 -39.5843 -39.5677 -39.5677 -18.5002 -18.5002 -18.3296 -18.3296 -18.3158 -18.3158 -5.6407 -5.6407 3.2514 3.2514 4.2572 4.2572 5.0290 5.0290 11.5114 11.5114 12.2839 12.2839 14.4545 14.4545 14.5546 14.5546 k = 0.2812 0.1624 0.4593 ( 4349 PWs) bands (ev): -46.3949 -46.3949 -39.5854 -39.5854 -39.5665 -39.5665 -18.4998 -18.4998 -18.3293 -18.3293 -18.3154 -18.3154 -5.6478 -5.6478 3.2552 3.2552 4.2872 4.2872 5.0595 5.0595 11.5394 11.5394 12.2376 12.2376 14.4501 14.4501 14.4936 14.4936 k = 0.2754 0.1590 0.4497 ( 4353 PWs) bands (ev): -46.3950 -46.3950 -39.5865 -39.5865 -39.5653 -39.5653 -18.4995 -18.4995 -18.3291 -18.3291 -18.3149 -18.3149 -5.6557 -5.6557 3.2627 3.2627 4.3181 4.3181 5.0901 5.0901 11.5490 11.5490 12.2087 12.2087 14.4314 14.4314 14.4484 14.4484 k = 0.2695 0.1556 0.4401 ( 4355 PWs) bands (ev): -46.3951 -46.3951 -39.5876 -39.5876 -39.5641 -39.5641 -18.4992 -18.4992 -18.3288 -18.3288 -18.3145 -18.3145 -5.6641 -5.6641 3.2738 3.2738 4.3500 4.3500 5.1208 5.1208 11.5382 11.5382 12.1994 12.1994 14.3684 14.3684 14.4491 14.4491 k = 0.2637 0.1522 0.4306 ( 4355 PWs) bands (ev): -46.3953 -46.3953 -39.5887 -39.5887 -39.5629 -39.5629 -18.4988 -18.4988 -18.3284 -18.3284 -18.3140 -18.3140 -5.6732 -5.6732 3.2885 3.2885 4.3828 4.3828 5.1514 5.1514 11.5080 11.5080 12.2085 12.2085 14.3045 14.3045 14.4528 14.4528 k = 0.2578 0.1488 0.4210 ( 4347 PWs) bands (ev): -46.3954 -46.3954 -39.5898 -39.5898 -39.5617 -39.5617 -18.4984 -18.4984 -18.3280 -18.3280 -18.3136 -18.3136 -5.6828 -5.6828 3.3069 3.3069 4.4165 4.4165 5.1820 5.1820 11.4621 11.4621 12.2321 12.2321 14.2397 14.2397 14.4594 14.4594 k = 0.2520 0.1455 0.4114 ( 4335 PWs) bands (ev): -46.3955 -46.3955 -39.5909 -39.5909 -39.5606 -39.5606 -18.4980 -18.4980 -18.3276 -18.3276 -18.3132 -18.3132 -5.6931 -5.6931 3.3289 3.3289 4.4511 4.4511 5.2124 5.2124 11.4051 11.4051 12.2657 12.2657 14.1741 14.1741 14.4691 14.4691 k = 0.2461 0.1421 0.4019 ( 4339 PWs) bands (ev): -46.3957 -46.3957 -39.5920 -39.5920 -39.5594 -39.5594 -18.4975 -18.4975 -18.3271 -18.3271 -18.3127 -18.3127 -5.7039 -5.7039 3.3544 3.3544 4.4866 4.4866 5.2427 5.2427 11.3407 11.3407 12.3054 12.3054 14.1078 14.1078 14.4465 14.4466 k = 0.2402 0.1387 0.3923 ( 4351 PWs) bands (ev): -46.3958 -46.3958 -39.5932 -39.5932 -39.5582 -39.5582 -18.4971 -18.4971 -18.3266 -18.3266 -18.3123 -18.3123 -5.7152 -5.7152 3.3836 3.3836 4.5230 4.5230 5.2728 5.2728 11.2715 11.2715 12.3484 12.3484 14.0409 14.0409 14.3273 14.3273 k = 0.2344 0.1353 0.3827 ( 4347 PWs) bands (ev): -46.3960 -46.3960 -39.5942 -39.5942 -39.5570 -39.5570 -18.4966 -18.4966 -18.3261 -18.3261 -18.3118 -18.3118 -5.7270 -5.7270 3.4163 3.4163 4.5602 4.5602 5.3025 5.3025 11.1992 11.1992 12.3929 12.3929 13.9733 13.9733 14.2108 14.2108 k = 0.2285 0.1319 0.3732 ( 4347 PWs) bands (ev): -46.3961 -46.3961 -39.5953 -39.5953 -39.5558 -39.5558 -18.4961 -18.4961 -18.3255 -18.3255 -18.3114 -18.3114 -5.7393 -5.7393 3.4524 3.4524 4.5982 4.5982 5.3320 5.3320 11.1252 11.1252 12.4373 12.4373 13.9052 13.9052 14.0971 14.0971 k = 0.2227 0.1286 0.3636 ( 4343 PWs) bands (ev): -46.3963 -46.3963 -39.5964 -39.5964 -39.5547 -39.5547 -18.4956 -18.4956 -18.3249 -18.3249 -18.3109 -18.3109 -5.7520 -5.7520 3.4920 3.4920 4.6370 4.6370 5.3610 5.3610 11.0502 11.0502 12.4807 12.4807 13.8366 13.8366 13.9862 13.9862 k = 0.2168 0.1252 0.3540 ( 4337 PWs) bands (ev): -46.3964 -46.3964 -39.5974 -39.5974 -39.5535 -39.5535 -18.4950 -18.4950 -18.3243 -18.3243 -18.3105 -18.3105 -5.7651 -5.7651 3.5349 3.5349 4.6766 4.6766 5.3896 5.3896 10.9746 10.9746 12.5224 12.5224 13.7677 13.7677 13.8781 13.8781 k = 0.2109 0.1218 0.3445 ( 4341 PWs) bands (ev): -46.3966 -46.3966 -39.5985 -39.5985 -39.5524 -39.5524 -18.4945 -18.4945 -18.3236 -18.3236 -18.3101 -18.3101 -5.7786 -5.7786 3.5811 3.5811 4.7168 4.7168 5.4178 5.4178 10.8989 10.8989 12.5618 12.5618 13.6984 13.6984 13.7728 13.7728 k = 0.2051 0.1184 0.3349 ( 4349 PWs) bands (ev): -46.3968 -46.3968 -39.5995 -39.5995 -39.5513 -39.5513 -18.4939 -18.4939 -18.3229 -18.3229 -18.3097 -18.3097 -5.7923 -5.7923 3.6306 3.6306 4.7578 4.7578 5.4454 5.4454 10.8233 10.8233 12.5983 12.5983 13.6289 13.6289 13.6703 13.6703 k = 0.1992 0.1150 0.3253 ( 4349 PWs) bands (ev): -46.3969 -46.3969 -39.6005 -39.6005 -39.5501 -39.5501 -18.4933 -18.4933 -18.3222 -18.3222 -18.3092 -18.3092 -5.8063 -5.8063 3.6831 3.6831 4.7994 4.7994 5.4724 5.4724 10.7480 10.7480 12.6314 12.6314 13.5592 13.5592 13.5707 13.5707 k = 0.1934 0.1116 0.3158 ( 4345 PWs) bands (ev): -46.3971 -46.3971 -39.6015 -39.6015 -39.5490 -39.5490 -18.4927 -18.4927 -18.3215 -18.3215 -18.3088 -18.3088 -5.8206 -5.8206 3.7388 3.7388 4.8416 4.8416 5.4989 5.4989 10.6730 10.6730 12.6607 12.6607 13.4739 13.4739 13.4893 13.4893 k = 0.1875 0.1083 0.3062 ( 4345 PWs) bands (ev): -46.3973 -46.3973 -39.6025 -39.6025 -39.5479 -39.5479 -18.4921 -18.4921 -18.3207 -18.3207 -18.3084 -18.3084 -5.8350 -5.8350 3.7973 3.7973 4.8844 4.8844 5.5247 5.5247 10.5986 10.5986 12.6859 12.6859 13.3799 13.3799 13.4195 13.4195 k = 0.1816 0.1049 0.2966 ( 4349 PWs) bands (ev): -46.3975 -46.3975 -39.6034 -39.6034 -39.5469 -39.5469 -18.4915 -18.4915 -18.3199 -18.3199 -18.3080 -18.3080 -5.8496 -5.8496 3.8588 3.8588 4.9276 4.9276 5.5499 5.5499 10.5247 10.5247 12.7066 12.7066 13.2888 13.2888 13.3497 13.3497 k = 0.1758 0.1015 0.2870 ( 4353 PWs) bands (ev): -46.3976 -46.3976 -39.6044 -39.6044 -39.5458 -39.5458 -18.4909 -18.4909 -18.3191 -18.3191 -18.3076 -18.3076 -5.8642 -5.8642 3.9229 3.9229 4.9713 4.9713 5.5743 5.5743 10.4515 10.4515 12.7225 12.7225 13.2005 13.2005 13.2800 13.2800 k = 0.1699 0.0981 0.2775 ( 4361 PWs) bands (ev): -46.3978 -46.3978 -39.6053 -39.6053 -39.5448 -39.5448 -18.4902 -18.4902 -18.3183 -18.3183 -18.3073 -18.3073 -5.8789 -5.8789 3.9897 3.9897 5.0153 5.0153 5.5980 5.5980 10.3787 10.3787 12.7332 12.7332 13.1151 13.1151 13.2106 13.2106 k = 0.1641 0.0947 0.2679 ( 4361 PWs) bands (ev): -46.3980 -46.3980 -39.6062 -39.6062 -39.5438 -39.5438 -18.4896 -18.4896 -18.3174 -18.3174 -18.3069 -18.3069 -5.8936 -5.8936 4.0590 4.0590 5.0595 5.0595 5.6210 5.6210 10.3067 10.3067 12.7386 12.7386 13.0325 13.0325 13.1415 13.1415 k = 0.1582 0.0913 0.2583 ( 4361 PWs) bands (ev): -46.3982 -46.3982 -39.6071 -39.6071 -39.5429 -39.5429 -18.4890 -18.4890 -18.3166 -18.3166 -18.3065 -18.3065 -5.9082 -5.9082 4.1306 4.1306 5.1040 5.1040 5.6432 5.6432 10.2352 10.2352 12.7385 12.7385 12.9528 12.9528 13.0728 13.0728 k = 0.1523 0.0880 0.2488 ( 4361 PWs) bands (ev): -46.3984 -46.3984 -39.6079 -39.6079 -39.5419 -39.5419 -18.4884 -18.4884 -18.3158 -18.3158 -18.3061 -18.3061 -5.9227 -5.9227 4.2044 4.2044 5.1486 5.1486 5.6645 5.6645 10.1642 10.1642 12.7329 12.7329 12.8760 12.8760 13.0046 13.0046 k = 0.1465 0.0846 0.2392 ( 4361 PWs) bands (ev): -46.3986 -46.3986 -39.6087 -39.6087 -39.5410 -39.5410 -18.4877 -18.4877 -18.3149 -18.3149 -18.3058 -18.3058 -5.9371 -5.9371 4.2803 4.2803 5.1932 5.1932 5.6851 5.6851 10.0939 10.0939 12.7216 12.7216 12.8021 12.8021 12.9371 12.9371 k = 0.1406 0.0812 0.2296 ( 4361 PWs) bands (ev): -46.3987 -46.3987 -39.6095 -39.6095 -39.5401 -39.5401 -18.4871 -18.4871 -18.3141 -18.3141 -18.3055 -18.3055 -5.9513 -5.9513 4.3580 4.3580 5.2377 5.2377 5.7049 5.7049 10.0241 10.0241 12.7048 12.7048 12.7310 12.7310 12.8703 12.8703 k = 0.1348 0.0778 0.2201 ( 4361 PWs) bands (ev): -46.3989 -46.3989 -39.6103 -39.6103 -39.5392 -39.5392 -18.4865 -18.4865 -18.3132 -18.3132 -18.3051 -18.3051 -5.9653 -5.9653 4.4375 4.4375 5.2820 5.2820 5.7238 5.7238 9.9548 9.9548 12.6628 12.6628 12.6826 12.6826 12.8044 12.8044 k = 0.1289 0.0744 0.2105 ( 4361 PWs) bands (ev): -46.3991 -46.3991 -39.6110 -39.6110 -39.5384 -39.5384 -18.4859 -18.4859 -18.3124 -18.3124 -18.3048 -18.3048 -5.9790 -5.9790 4.5184 4.5184 5.3260 5.3260 5.7418 5.7418 9.8861 9.8861 12.5975 12.5975 12.6555 12.6555 12.7395 12.7395 k = 0.1230 0.0710 0.2009 ( 4373 PWs) bands (ev): -46.3992 -46.3992 -39.6117 -39.6117 -39.5376 -39.5376 -18.4853 -18.4853 -18.3115 -18.3115 -18.3045 -18.3045 -5.9924 -5.9924 4.6007 4.6007 5.3696 5.3696 5.7590 5.7590 9.8178 9.8178 12.5351 12.5351 12.6236 12.6236 12.6758 12.6758 k = 0.1172 0.0677 0.1914 ( 4369 PWs) bands (ev): -46.3994 -46.3994 -39.6124 -39.6124 -39.5368 -39.5368 -18.4848 -18.4848 -18.3107 -18.3107 -18.3042 -18.3042 -6.0054 -6.0054 4.6840 4.6840 5.4126 5.4126 5.7754 5.7754 9.7500 9.7500 12.4755 12.4755 12.5874 12.5874 12.6134 12.6134 k = 0.1113 0.0643 0.1818 ( 4381 PWs) bands (ev): -46.3996 -46.3996 -39.6130 -39.6130 -39.5361 -39.5361 -18.4842 -18.4842 -18.3099 -18.3099 -18.3039 -18.3039 -6.0181 -6.0181 4.7681 4.7681 5.4550 5.4550 5.7909 5.7909 9.6827 9.6827 12.4189 12.4189 12.5471 12.5471 12.5529 12.5529 k = 0.1055 0.0609 0.1722 ( 4377 PWs) bands (ev): -46.3997 -46.3997 -39.6137 -39.6137 -39.5353 -39.5353 -18.4837 -18.4837 -18.3091 -18.3091 -18.3037 -18.3037 -6.0303 -6.0303 4.8528 4.8528 5.4965 5.4965 5.8056 5.8056 9.6159 9.6159 12.3651 12.3651 12.4926 12.4926 12.5050 12.5050 k = 0.0996 0.0575 0.1627 ( 4371 PWs) bands (ev): -46.3999 -46.3999 -39.6142 -39.6142 -39.5347 -39.5347 -18.4832 -18.4832 -18.3083 -18.3083 -18.3034 -18.3034 -6.0420 -6.0420 4.9377 4.9377 5.5371 5.5371 5.8194 5.8194 9.5497 9.5497 12.3143 12.3143 12.4351 12.4351 12.4595 12.4595 k = 0.0938 0.0541 0.1531 ( 4371 PWs) bands (ev): -46.4000 -46.4000 -39.6148 -39.6148 -39.5340 -39.5340 -18.4827 -18.4827 -18.3076 -18.3076 -18.3032 -18.3032 -6.0533 -6.0533 5.0225 5.0225 5.5765 5.5765 5.8324 5.8324 9.4842 9.4842 12.2663 12.2663 12.3795 12.3795 12.4123 12.4123 k = 0.0879 0.0507 0.1435 ( 4375 PWs) bands (ev): -46.4002 -46.4002 -39.6153 -39.6153 -39.5334 -39.5334 -18.4822 -18.4822 -18.3069 -18.3069 -18.3029 -18.3029 -6.0641 -6.0641 5.1069 5.1069 5.6147 5.6147 5.8445 5.8445 9.4194 9.4194 12.2213 12.2213 12.3259 12.3259 12.3639 12.3639 k = 0.0820 0.0474 0.1340 ( 4375 PWs) bands (ev): -46.4003 -46.4003 -39.6158 -39.6158 -39.5328 -39.5328 -18.4817 -18.4817 -18.3062 -18.3062 -18.3027 -18.3027 -6.0743 -6.0743 5.1903 5.1903 5.6514 5.6514 5.8558 5.8558 9.3555 9.3555 12.1791 12.1791 12.2747 12.2747 12.3152 12.3152 k = 0.0762 0.0440 0.1244 ( 4373 PWs) bands (ev): -46.4004 -46.4004 -39.6163 -39.6163 -39.5323 -39.5323 -18.4813 -18.4813 -18.3056 -18.3056 -18.3025 -18.3025 -6.0839 -6.0839 5.2725 5.2725 5.6865 5.6865 5.8663 5.8663 9.2927 9.2927 12.1398 12.1398 12.2259 12.2259 12.2666 12.2666 k = 0.0703 0.0406 0.1148 ( 4365 PWs) bands (ev): -46.4005 -46.4005 -39.6167 -39.6167 -39.5318 -39.5318 -18.4809 -18.4809 -18.3049 -18.3049 -18.3023 -18.3023 -6.0929 -6.0929 5.3528 5.3528 5.7199 5.7199 5.8759 5.8759 9.2313 9.2313 12.1035 12.1035 12.1797 12.1797 12.2190 12.2190 k = 0.0645 0.0372 0.1053 ( 4361 PWs) bands (ev): -46.4007 -46.4007 -39.6171 -39.6171 -39.5314 -39.5314 -18.4805 -18.4805 -18.3044 -18.3044 -18.3021 -18.3021 -6.1012 -6.1012 5.4308 5.4308 5.7513 5.7513 5.8848 5.8848 9.1716 9.1716 12.0700 12.0700 12.1365 12.1365 12.1728 12.1728 k = 0.0586 0.0338 0.0957 ( 4361 PWs) bands (ev): -46.4008 -46.4008 -39.6174 -39.6174 -39.5309 -39.5309 -18.4802 -18.4802 -18.3038 -18.3038 -18.3020 -18.3020 -6.1090 -6.1090 5.5057 5.5057 5.7807 5.7807 5.8929 5.8929 9.1139 9.1139 12.0395 12.0395 12.0962 12.0962 12.1288 12.1288 k = 0.0527 0.0304 0.0861 ( 4353 PWs) bands (ev): -46.4008 -46.4008 -39.6177 -39.6177 -39.5306 -39.5306 -18.4799 -18.4799 -18.3033 -18.3033 -18.3018 -18.3018 -6.1160 -6.1160 5.5771 5.5771 5.8078 5.8078 5.9002 5.9002 9.0589 9.0589 12.0118 12.0118 12.0592 12.0592 12.0873 12.0873 k = 0.0469 0.0271 0.0765 ( 4353 PWs) bands (ev): -46.4009 -46.4009 -39.6180 -39.6180 -39.5302 -39.5302 -18.4796 -18.4796 -18.3029 -18.3029 -18.3017 -18.3017 -6.1224 -6.1224 5.6440 5.6440 5.8325 5.8325 5.9067 5.9067 9.0069 9.0069 11.9871 11.9871 12.0255 12.0255 12.0490 12.0490 k = 0.0410 0.0237 0.0670 ( 4349 PWs) bands (ev): -46.4010 -46.4010 -39.6183 -39.6183 -39.5299 -39.5299 -18.4793 -18.4793 -18.3025 -18.3025 -18.3016 -18.3016 -6.1280 -6.1280 5.7058 5.7058 5.8547 5.8547 5.9125 5.9125 8.9587 8.9587 11.9653 11.9653 11.9953 11.9953 12.0141 12.0141 k = 0.0352 0.0203 0.0574 ( 4351 PWs) bands (ev): -46.4011 -46.4011 -39.6185 -39.6185 -39.5296 -39.5296 -18.4791 -18.4791 -18.3022 -18.3022 -18.3015 -18.3015 -6.1329 -6.1329 5.7616 5.7616 5.8742 5.8742 5.9176 5.9176 8.9148 8.9148 11.9464 11.9464 11.9689 11.9689 11.9832 11.9832 k = 0.0293 0.0169 0.0478 ( 4337 PWs) bands (ev): -46.4011 -46.4011 -39.6187 -39.6187 -39.5294 -39.5294 -18.4789 -18.4789 -18.3019 -18.3019 -18.3014 -18.3014 -6.1371 -6.1371 5.8106 5.8106 5.8908 5.8908 5.9221 5.9221 8.8761 8.8761 11.9304 11.9304 11.9463 11.9463 11.9565 11.9565 k = 0.0234 0.0135 0.0383 ( 4327 PWs) bands (ev): -46.4012 -46.4012 -39.6188 -39.6188 -39.5292 -39.5292 -18.4788 -18.4788 -18.3016 -18.3016 -18.3013 -18.3013 -6.1405 -6.1405 5.8518 5.8518 5.9046 5.9046 5.9260 5.9260 8.8431 8.8431 11.9173 11.9173 11.9276 11.9276 11.9343 11.9343 k = 0.0176 0.0101 0.0287 ( 4309 PWs) bands (ev): -46.4012 -46.4012 -39.6189 -39.6189 -39.5290 -39.5290 -18.4787 -18.4787 -18.3014 -18.3014 -18.3012 -18.3012 -6.1432 -6.1432 5.8842 5.8842 5.9155 5.9155 5.9295 5.9295 8.8166 8.8166 11.9071 11.9071 11.9129 11.9129 11.9168 11.9168 k = 0.0117 0.0068 0.0191 ( 4301 PWs) bands (ev): -46.4012 -46.4012 -39.6190 -39.6190 -39.5289 -39.5289 -18.4786 -18.4786 -18.3013 -18.3013 -18.3012 -18.3012 -6.1452 -6.1452 5.9061 5.9061 5.9244 5.9244 5.9326 5.9326 8.7972 8.7972 11.8998 11.8998 11.9024 11.9024 11.9042 11.9042 k = 0.0059 0.0034 0.0096 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1463 -6.1463 5.9164 5.9164 5.9324 5.9324 5.9350 5.9350 8.7854 8.7854 11.8953 11.8953 11.8961 11.8961 11.8966 11.8966 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1467 -6.1467 5.9190 5.9190 5.9359 5.9359 5.9359 5.9359 8.7814 8.7814 11.8936 11.8936 11.8942 11.8942 11.8942 11.8942 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1467 -6.1467 5.9190 5.9190 5.9359 5.9359 5.9359 5.9359 8.7814 8.7814 11.8936 11.8936 11.8942 11.8942 11.8942 11.8942 k = 0.0096 0.0056 0.0039 ( 4285 PWs) bands (ev): -46.4012 -46.4012 -39.6191 -39.6191 -39.5288 -39.5288 -18.4785 -18.4785 -18.3012 -18.3012 -18.3012 -18.3012 -6.1463 -6.1463 5.9164 5.9164 5.9323 5.9323 5.9351 5.9351 8.7854 8.7854 11.8956 11.8956 11.8960 11.8960 11.8965 11.8965 k = 0.0192 0.0111 0.0079 ( 4297 PWs) bands (ev): -46.4012 -46.4012 -39.6190 -39.6190 -39.5289 -39.5289 -18.4786 -18.4786 -18.3013 -18.3013 -18.3012 -18.3012 -6.1451 -6.1451 5.9049 5.9049 5.9253 5.9253 5.9327 5.9327 8.7974 8.7974 11.9011 11.9011 11.9015 11.9015 11.9040 11.9040 k = 0.0288 0.0167 0.0118 ( 4315 PWs) bands (ev): -46.4012 -46.4012 -39.6189 -39.6189 -39.5291 -39.5291 -18.4787 -18.4787 -18.3014 -18.3014 -18.3012 -18.3012 -6.1432 -6.1432 5.8805 5.8805 5.9193 5.9193 5.9288 5.9288 8.8169 8.8169 11.9102 11.9102 11.9106 11.9106 11.9164 11.9164 k = 0.0385 0.0222 0.0157 ( 4321 PWs) bands (ev): -46.4012 -46.4012 -39.6188 -39.6188 -39.5292 -39.5292 -18.4788 -18.4788 -18.3016 -18.3016 -18.3013 -18.3013 -6.1405 -6.1405 5.8449 5.8449 5.9131 5.9131 5.9234 5.9234 8.8436 8.8436 11.9229 11.9229 11.9234 11.9234 11.9337 11.9337 k = 0.0481 0.0278 0.0196 ( 4327 PWs) bands (ev): -46.4011 -46.4011 -39.6187 -39.6187 -39.5294 -39.5294 -18.4789 -18.4789 -18.3019 -18.3019 -18.3013 -18.3013 -6.1370 -6.1370 5.7997 5.7997 5.9059 5.9059 5.9165 5.9165 8.8767 8.8767 11.9391 11.9391 11.9396 11.9396 11.9558 11.9558 k = 0.0577 0.0333 0.0236 ( 4351 PWs) bands (ev): -46.4011 -46.4011 -39.6185 -39.6185 -39.5296 -39.5296 -18.4791 -18.4791 -18.3022 -18.3022 -18.3014 -18.3014 -6.1328 -6.1328 5.7461 5.7461 5.8974 5.8974 5.9082 5.9082 8.9155 8.9155 11.9587 11.9587 11.9592 11.9592 11.9825 11.9825 k = 0.0673 0.0389 0.0275 ( 4357 PWs) bands (ev): -46.4010 -46.4010 -39.6183 -39.6183 -39.5299 -39.5299 -18.4794 -18.4794 -18.3026 -18.3026 -18.3015 -18.3015 -6.1278 -6.1278 5.6850 5.6850 5.8877 5.8877 5.8985 5.8985 8.9593 8.9593 11.9816 11.9816 11.9821 11.9821 12.0136 12.0136 k = 0.0769 0.0444 0.0314 ( 4354 PWs) bands (ev): -46.4009 -46.4009 -39.6180 -39.6180 -39.5302 -39.5302 -18.4796 -18.4796 -18.3030 -18.3030 -18.3016 -18.3016 -6.1221 -6.1221 5.6172 5.6172 5.8766 5.8766 5.8875 5.8875 9.0073 9.0073 12.0076 12.0076 12.0082 12.0082 12.0489 12.0489 k = 0.0865 0.0500 0.0353 ( 4354 PWs) bands (ev): -46.4008 -46.4008 -39.6177 -39.6177 -39.5306 -39.5306 -18.4799 -18.4799 -18.3035 -18.3035 -18.3017 -18.3017 -6.1157 -6.1157 5.5437 5.5437 5.8643 5.8643 5.8752 5.8752 9.0589 9.0589 12.0366 12.0366 12.0373 12.0373 12.0882 12.0882 k = 0.0962 0.0555 0.0393 ( 4354 PWs) bands (ev): -46.4007 -46.4007 -39.6174 -39.6174 -39.5310 -39.5310 -18.4802 -18.4802 -18.3040 -18.3040 -18.3018 -18.3018 -6.1085 -6.1085 5.4652 5.4652 5.8508 5.8508 5.8617 5.8617 9.1133 9.1133 12.0683 12.0683 12.0691 12.0691 12.1312 12.1312 k = 0.1058 0.0611 0.0432 ( 4357 PWs) bands (ev): -46.4006 -46.4006 -39.6170 -39.6170 -39.5314 -39.5314 -18.4806 -18.4806 -18.3046 -18.3046 -18.3019 -18.3019 -6.1007 -6.1007 5.3825 5.3825 5.8363 5.8363 5.8471 5.8471 9.1700 9.1700 12.1027 12.1027 12.1036 12.1036 12.1777 12.1777 k = 0.1154 0.0666 0.0471 ( 4357 PWs) bands (ev): -46.4005 -46.4005 -39.6166 -39.6166 -39.5319 -39.5319 -18.4809 -18.4809 -18.3052 -18.3052 -18.3021 -18.3021 -6.0922 -6.0922 5.2962 5.2962 5.8207 5.8207 5.8315 5.8315 9.2285 9.2285 12.1395 12.1395 12.1404 12.1404 12.2272 12.2272 k = 0.1250 0.0722 0.0510 ( 4363 PWs) bands (ev): -46.4004 -46.4004 -39.6162 -39.6162 -39.5324 -39.5324 -18.4813 -18.4813 -18.3058 -18.3058 -18.3022 -18.3022 -6.0830 -6.0830 5.2072 5.2072 5.8042 5.8042 5.8149 5.8149 9.2884 9.2884 12.1783 12.1783 12.1794 12.1794 12.2796 12.2796 k = 0.1346 0.0777 0.0550 ( 4357 PWs) bands (ev): -46.4003 -46.4003 -39.6157 -39.6157 -39.5329 -39.5329 -18.4818 -18.4818 -18.3065 -18.3065 -18.3024 -18.3024 -6.0733 -6.0733 5.1158 5.1158 5.7869 5.7869 5.7975 5.7975 9.3492 9.3492 12.2191 12.2191 12.2203 12.2203 12.3343 12.3343 k = 0.1442 0.0833 0.0589 ( 4354 PWs) bands (ev): -46.4002 -46.4002 -39.6152 -39.6152 -39.5335 -39.5335 -18.4822 -18.4822 -18.3073 -18.3073 -18.3026 -18.3026 -6.0629 -6.0629 5.0226 5.0226 5.7688 5.7688 5.7794 5.7794 9.4107 9.4107 12.2614 12.2614 12.2628 12.2628 12.3911 12.3911 k = 0.1538 0.0888 0.0628 ( 4375 PWs) bands (ev): -46.4000 -46.4000 -39.6147 -39.6147 -39.5341 -39.5341 -18.4827 -18.4827 -18.3080 -18.3080 -18.3028 -18.3028 -6.0520 -6.0520 4.9281 4.9281 5.7500 5.7500 5.7606 5.7606 9.4727 9.4727 12.3051 12.3051 12.3066 12.3066 12.4496 12.4496 k = 0.1635 0.0944 0.0667 ( 4375 PWs) bands (ev): -46.3999 -46.3999 -39.6141 -39.6141 -39.5348 -39.5348 -18.4832 -18.4832 -18.3088 -18.3088 -18.3029 -18.3029 -6.0405 -6.0405 4.8326 4.8326 5.7307 5.7307 5.7412 5.7412 9.5350 9.5350 12.3497 12.3497 12.3513 12.3513 12.5093 12.5093 k = 0.1731 0.0999 0.0707 ( 4363 PWs) bands (ev): -46.3997 -46.3997 -39.6135 -39.6135 -39.5355 -39.5355 -18.4838 -18.4838 -18.3097 -18.3097 -18.3031 -18.3031 -6.0285 -6.0285 4.7367 4.7367 5.7109 5.7109 5.7213 5.7213 9.5973 9.5973 12.3950 12.3950 12.3968 12.3968 12.5699 12.5699 k = 0.1827 0.1055 0.0746 ( 4369 PWs) bands (ev): -46.3996 -46.3996 -39.6129 -39.6129 -39.5362 -39.5362 -18.4843 -18.4843 -18.3105 -18.3105 -18.3033 -18.3033 -6.0160 -6.0160 4.6406 4.6406 5.6907 5.6907 5.7010 5.7010 9.6596 9.6596 12.4406 12.4406 12.4426 12.4426 12.6311 12.6311 k = 0.1923 0.1110 0.0785 ( 4363 PWs) bands (ev): -46.3994 -46.3994 -39.6122 -39.6122 -39.5370 -39.5370 -18.4849 -18.4849 -18.3114 -18.3114 -18.3035 -18.3035 -6.0031 -6.0031 4.5447 4.5447 5.6702 5.6702 5.6805 5.6805 9.7217 9.7217 12.4861 12.4861 12.4883 12.4883 12.6924 12.6924 k = 0.2019 0.1166 0.0824 ( 4363 PWs) bands (ev): -46.3993 -46.3993 -39.6115 -39.6115 -39.5378 -39.5378 -18.4855 -18.4855 -18.3123 -18.3123 -18.3037 -18.3037 -5.9898 -5.9898 4.4492 4.4492 5.6494 5.6494 5.6597 5.6597 9.7836 9.7836 12.5313 12.5313 12.5337 12.5337 12.7535 12.7535 k = 0.2115 0.1221 0.0864 ( 4351 PWs) bands (ev): -46.3991 -46.3991 -39.6107 -39.6107 -39.5387 -39.5387 -18.4860 -18.4860 -18.3132 -18.3132 -18.3040 -18.3040 -5.9761 -5.9761 4.3544 4.3544 5.6286 5.6286 5.6388 5.6388 9.8452 9.8452 12.5757 12.5757 12.5783 12.5783 12.8141 12.8141 k = 0.2212 0.1277 0.0903 ( 4351 PWs) bands (ev): -46.3989 -46.3989 -39.6099 -39.6099 -39.5395 -39.5395 -18.4867 -18.4867 -18.3141 -18.3141 -18.3042 -18.3042 -5.9621 -5.9621 4.2606 4.2606 5.6077 5.6077 5.6178 5.6178 9.9065 9.9065 12.6189 12.6189 12.6219 12.6219 12.8739 12.8739 k = 0.2308 0.1332 0.0942 ( 4351 PWs) bands (ev): -46.3987 -46.3987 -39.6091 -39.6091 -39.5405 -39.5405 -18.4873 -18.4873 -18.3150 -18.3150 -18.3044 -18.3044 -5.9479 -5.9479 4.1679 4.1679 5.5868 5.5868 5.5968 5.5968 9.9673 9.9673 12.6607 12.6607 12.6639 12.6639 12.9324 12.9324 k = 0.2404 0.1388 0.0981 ( 4351 PWs) bands (ev): -46.3986 -46.3986 -39.6083 -39.6083 -39.5414 -39.5414 -18.4879 -18.4879 -18.3160 -18.3160 -18.3046 -18.3046 -5.9334 -5.9334 4.0767 4.0767 5.5660 5.5660 5.5760 5.5760 10.0276 10.0276 12.7007 12.7007 12.7042 12.7042 12.9896 12.9896 k = 0.2500 0.1443 0.1021 ( 4360 PWs) bands (ev): -46.3984 -46.3984 -39.6074 -39.6074 -39.5424 -39.5424 -18.4885 -18.4885 -18.3169 -18.3169 -18.3048 -18.3048 -5.9187 -5.9187 3.9871 3.9871 5.5454 5.5454 5.5553 5.5553 10.0873 10.0873 12.7386 12.7386 12.7424 12.7424 13.0451 13.0451 k = 0.2596 0.1499 0.1060 ( 4354 PWs) bands (ev): -46.3982 -46.3982 -39.6065 -39.6065 -39.5434 -39.5434 -18.4892 -18.4892 -18.3178 -18.3178 -18.3050 -18.3050 -5.9039 -5.9039 3.8992 3.8992 5.5250 5.5250 5.5349 5.5349 10.1465 10.1465 12.7741 12.7741 12.7783 12.7783 13.0986 13.0986 k = 0.2692 0.1554 0.1099 ( 4357 PWs) bands (ev): -46.3981 -46.3981 -39.6055 -39.6055 -39.5445 -39.5445 -18.4898 -18.4898 -18.3187 -18.3187 -18.3053 -18.3053 -5.8890 -5.8890 3.8134 3.8134 5.5050 5.5050 5.5148 5.5148 10.2049 10.2049 12.8070 12.8070 12.8115 12.8115 13.1501 13.1501 k = 0.2788 0.1610 0.1138 ( 4344 PWs) bands (ev): -46.3979 -46.3979 -39.6046 -39.6046 -39.5455 -39.5455 -18.4904 -18.4904 -18.3196 -18.3196 -18.3055 -18.3055 -5.8741 -5.8741 3.7297 3.7297 5.4853 5.4853 5.4950 5.4950 10.2626 10.2626 12.8372 12.8372 12.8420 12.8420 13.1994 13.1994 k = 0.2885 0.1665 0.1178 ( 4344 PWs) bands (ev): -46.3977 -46.3977 -39.6036 -39.6036 -39.5466 -39.5466 -18.4911 -18.4911 -18.3205 -18.3205 -18.3057 -18.3057 -5.8592 -5.8592 3.6483 3.6483 5.4660 5.4660 5.4757 5.4757 10.3195 10.3195 12.8644 12.8644 12.8696 12.8696 13.2462 13.2462 k = 0.2981 0.1721 0.1217 ( 4344 PWs) bands (ev): -46.3976 -46.3976 -39.6025 -39.6025 -39.5478 -39.5478 -18.4917 -18.4917 -18.3214 -18.3214 -18.3059 -18.3059 -5.8444 -5.8444 3.5694 3.5694 5.4473 5.4473 5.4569 5.4569 10.3753 10.3753 12.8887 12.8887 12.8942 12.8942 13.2906 13.2906 k = 0.3077 0.1776 0.1256 ( 4338 PWs) bands (ev): -46.3974 -46.3974 -39.6015 -39.6015 -39.5489 -39.5489 -18.4923 -18.4923 -18.3223 -18.3223 -18.3061 -18.3061 -5.8298 -5.8298 3.4932 3.4932 5.4290 5.4290 5.4386 5.4386 10.4301 10.4301 12.9100 12.9100 12.9159 12.9159 13.3324 13.3324 k = 0.3173 0.1832 0.1295 ( 4332 PWs) bands (ev): -46.3972 -46.3972 -39.6004 -39.6004 -39.5501 -39.5501 -18.4929 -18.4929 -18.3231 -18.3231 -18.3063 -18.3063 -5.8153 -5.8153 3.4196 3.4196 5.4114 5.4114 5.4209 5.4209 10.4837 10.4837 12.9284 12.9284 12.9347 12.9347 13.3716 13.3716 k = 0.3269 0.1887 0.1335 ( 4323 PWs) bands (ev): -46.3971 -46.3971 -39.5992 -39.5992 -39.5513 -39.5513 -18.4935 -18.4935 -18.3239 -18.3239 -18.3065 -18.3065 -5.8011 -5.8011 3.3490 3.3490 5.3944 5.3944 5.4038 5.4038 10.5360 10.5360 12.9441 12.9441 12.9506 12.9506 13.4081 13.4081 k = 0.3365 0.1943 0.1374 ( 4323 PWs) bands (ev): -46.3969 -46.3969 -39.5981 -39.5981 -39.5525 -39.5525 -18.4941 -18.4941 -18.3247 -18.3247 -18.3067 -18.3067 -5.7873 -5.7873 3.2814 3.2814 5.3781 5.3781 5.3875 5.3875 10.5868 10.5868 12.9570 12.9570 12.9640 12.9640 13.4420 13.4420 k = 0.3462 0.1999 0.1413 ( 4326 PWs) bands (ev): -46.3968 -46.3968 -39.5969 -39.5969 -39.5538 -39.5538 -18.4947 -18.4947 -18.3255 -18.3255 -18.3069 -18.3069 -5.7738 -5.7738 3.2169 3.2169 5.3625 5.3625 5.3718 5.3718 10.6361 10.6361 12.9676 12.9676 12.9748 12.9748 13.4733 13.4733 k = 0.3558 0.2054 0.1452 ( 4338 PWs) bands (ev): -46.3966 -46.3966 -39.5958 -39.5958 -39.5551 -39.5551 -18.4952 -18.4952 -18.3262 -18.3262 -18.3071 -18.3071 -5.7608 -5.7608 3.1557 3.1557 5.3476 5.3476 5.3569 5.3569 10.6836 10.6836 12.9759 12.9759 12.9834 12.9834 13.5019 13.5019 k = 0.3654 0.2110 0.1492 ( 4344 PWs) bands (ev): -46.3965 -46.3965 -39.5946 -39.5946 -39.5563 -39.5563 -18.4957 -18.4957 -18.3269 -18.3269 -18.3072 -18.3072 -5.7483 -5.7483 3.0979 3.0979 5.3336 5.3336 5.3429 5.3429 10.7292 10.7292 12.9822 12.9822 12.9900 12.9900 13.5280 13.5280 k = 0.3750 0.2165 0.1531 ( 4350 PWs) bands (ev): -46.3964 -46.3964 -39.5933 -39.5933 -39.5577 -39.5577 -18.4962 -18.4962 -18.3275 -18.3275 -18.3074 -18.3074 -5.7364 -5.7364 3.0436 3.0436 5.3204 5.3204 5.3296 5.3296 10.7726 10.7726 12.9868 12.9868 12.9949 12.9949 13.5517 13.5517 k = 0.3846 0.2221 0.1570 ( 4338 PWs) bands (ev): -46.3963 -46.3963 -39.5921 -39.5921 -39.5590 -39.5590 -18.4967 -18.4967 -18.3281 -18.3281 -18.3076 -18.3076 -5.7250 -5.7250 2.9929 2.9929 5.3081 5.3081 5.3172 5.3172 10.8139 10.8139 12.9899 12.9899 12.9982 12.9982 13.5730 13.5730 k = 0.3942 0.2276 0.1609 ( 4350 PWs) bands (ev): -46.3962 -46.3962 -39.5909 -39.5909 -39.5603 -39.5603 -18.4971 -18.4971 -18.3287 -18.3287 -18.3077 -18.3077 -5.7144 -5.7144 2.9459 2.9459 5.2966 5.2966 5.3057 5.3057 10.8527 10.8527 12.9917 12.9917 13.0003 13.0003 13.5920 13.5920 k = 0.4038 0.2332 0.1649 ( 4356 PWs) bands (ev): -46.3961 -46.3961 -39.5896 -39.5896 -39.5617 -39.5617 -18.4976 -18.4976 -18.3292 -18.3292 -18.3078 -18.3078 -5.7045 -5.7045 2.9026 2.9026 5.2861 5.2861 5.2952 5.2952 10.8889 10.8889 12.9926 12.9926 13.0014 13.0014 13.6088 13.6088 k = 0.4135 0.2387 0.1688 ( 4356 PWs) bands (ev): -46.3960 -46.3960 -39.5883 -39.5883 -39.5630 -39.5630 -18.4979 -18.4979 -18.3297 -18.3297 -18.3079 -18.3079 -5.6953 -5.6953 2.8632 2.8632 5.2764 5.2764 5.2855 5.2855 10.9223 10.9223 12.9926 12.9926 13.0016 13.0016 13.6235 13.6235 k = 0.4231 0.2443 0.1727 ( 4359 PWs) bands (ev): -46.3959 -46.3959 -39.5870 -39.5870 -39.5644 -39.5644 -18.4983 -18.4983 -18.3301 -18.3301 -18.3081 -18.3081 -5.6870 -5.6870 2.8277 2.8277 5.2678 5.2678 5.2768 5.2768 10.9527 10.9527 12.9921 12.9921 13.0013 13.0013 13.6363 13.6363 k = 0.4327 0.2498 0.1766 ( 4359 PWs) bands (ev): -46.3958 -46.3958 -39.5856 -39.5856 -39.5658 -39.5658 -18.4986 -18.4986 -18.3305 -18.3305 -18.3082 -18.3082 -5.6796 -5.6796 2.7962 2.7962 5.2601 5.2601 5.2691 5.2691 10.9800 10.9800 12.9912 12.9912 13.0006 13.0006 13.6473 13.6473 k = 0.4423 0.2554 0.1806 ( 4362 PWs) bands (ev): -46.3957 -46.3957 -39.5843 -39.5843 -39.5672 -39.5672 -18.4988 -18.4988 -18.3309 -18.3309 -18.3082 -18.3082 -5.6730 -5.6730 2.7688 2.7688 5.2534 5.2534 5.2624 5.2624 11.0040 11.0040 12.9901 12.9901 12.9996 12.9996 13.6565 13.6565 k = 0.4519 0.2609 0.1845 ( 4362 PWs) bands (ev): -46.3957 -46.3957 -39.5830 -39.5830 -39.5685 -39.5685 -18.4991 -18.4991 -18.3311 -18.3311 -18.3083 -18.3083 -5.6674 -5.6674 2.7456 2.7456 5.2478 5.2478 5.2568 5.2568 11.0246 11.0246 12.9890 12.9890 12.9985 12.9985 13.6642 13.6642 k = 0.4615 0.2665 0.1884 ( 4362 PWs) bands (ev): -46.3956 -46.3956 -39.5816 -39.5816 -39.5699 -39.5699 -18.4993 -18.4993 -18.3314 -18.3314 -18.3084 -18.3084 -5.6628 -5.6628 2.7264 2.7264 5.2431 5.2431 5.2521 5.2521 11.0416 11.0416 12.9878 12.9878 12.9975 12.9975 13.6703 13.6703 k = 0.4712 0.2720 0.1923 ( 4362 PWs) bands (ev): -46.3956 -46.3956 -39.5803 -39.5803 -39.5712 -39.5712 -18.4994 -18.4994 -18.3316 -18.3316 -18.3084 -18.3084 -5.6592 -5.6592 2.7115 2.7115 5.2395 5.2395 5.2484 5.2484 11.0550 11.0550 12.9869 12.9869 12.9966 12.9966 13.6749 13.6749 k = 0.4808 0.2776 0.1963 ( 4362 PWs) bands (ev): -46.3956 -46.3956 -39.5790 -39.5790 -39.5725 -39.5725 -18.4995 -18.4995 -18.3317 -18.3317 -18.3084 -18.3084 -5.6566 -5.6566 2.7009 2.7009 5.2369 5.2369 5.2458 5.2458 11.0646 11.0646 12.9861 12.9861 12.9959 12.9959 13.6782 13.6782 k = 0.4904 0.2831 0.2002 ( 4338 PWs) bands (ev): -46.3956 -46.3956 -39.5779 -39.5779 -39.5736 -39.5736 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6550 -5.6550 2.6945 2.6945 5.2353 5.2353 5.2443 5.2443 11.0704 11.0704 12.9856 12.9856 12.9954 12.9954 13.6801 13.6801 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6545 -5.6545 2.6923 2.6923 5.2348 5.2348 5.2437 5.2437 11.0723 11.0723 12.9855 12.9855 12.9953 12.9953 13.6808 13.6808 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6545 -5.6545 2.6923 2.6923 5.2348 5.2348 5.2437 5.2437 11.0723 11.0723 12.9855 12.9855 12.9953 12.9953 13.6808 13.6808 k = 0.5034 0.2789 0.2096 ( 4340 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6544 -5.6544 2.6931 2.6931 5.2332 5.2332 5.2423 5.2423 11.0745 11.0745 12.9816 12.9816 12.9951 12.9951 13.6875 13.6875 k = 0.5068 0.2692 0.2152 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6542 -5.6542 2.6956 2.6956 5.2282 5.2282 5.2383 5.2383 11.0810 11.0810 12.9637 12.9637 13.0015 13.0015 13.7067 13.7067 k = 0.5101 0.2594 0.2207 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3086 -18.3086 -5.6538 -5.6538 2.6996 2.6996 5.2187 5.2187 5.2328 5.2328 11.0917 11.0917 12.9340 12.9340 13.0142 13.0142 13.7365 13.7365 k = 0.5135 0.2497 0.2262 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4996 -18.4996 -18.3318 -18.3318 -18.3088 -18.3088 -5.6532 -5.6532 2.7053 2.7053 5.2047 5.2047 5.2260 5.2260 11.1064 11.1064 12.8961 12.8961 13.0323 13.0323 13.7745 13.7745 k = 0.5169 0.2399 0.2317 ( 4358 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3089 -18.3089 -5.6524 -5.6524 2.7126 2.7126 5.1865 5.1865 5.2179 5.2179 11.1248 11.1248 12.8523 12.8523 13.0556 13.0556 13.8185 13.8185 k = 0.5203 0.2302 0.2372 ( 4360 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3091 -18.3091 -5.6515 -5.6515 2.7214 2.7214 5.1643 5.1643 5.2082 5.2082 11.1465 11.1465 12.8049 12.8049 13.0838 13.0838 13.8667 13.8667 k = 0.5236 0.2204 0.2427 ( 4368 PWs) bands (ev): -46.3954 -46.3954 -39.5774 -39.5774 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3093 -18.3093 -5.6504 -5.6504 2.7319 2.7319 5.1385 5.1385 5.1970 5.1970 11.1711 11.1711 12.7554 12.7554 13.1168 13.1168 13.9176 13.9176 k = 0.5270 0.2107 0.2483 ( 4366 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3096 -18.3096 -5.6492 -5.6492 2.7439 2.7439 5.1092 5.1092 5.1844 5.1844 11.1979 11.1979 12.7053 12.7053 13.1546 13.1546 13.9703 13.9703 k = 0.5304 0.2009 0.2538 ( 4362 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5743 -39.5743 -18.4999 -18.4999 -18.3317 -18.3317 -18.3099 -18.3099 -5.6478 -5.6478 2.7575 2.7575 5.0768 5.0768 5.1704 5.1704 11.2261 11.2261 12.6558 12.6558 13.1968 13.1968 14.0240 14.0240 k = 0.5338 0.1911 0.2593 ( 4360 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5744 -39.5744 -18.4999 -18.4999 -18.3317 -18.3317 -18.3102 -18.3102 -5.6463 -5.6463 2.7726 2.7726 5.0413 5.0413 5.1551 5.1551 11.2549 11.2549 12.6083 12.6083 13.2432 13.2432 14.0782 14.0782 k = 0.5372 0.1814 0.2648 ( 4354 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5744 -39.5744 -18.5000 -18.5000 -18.3316 -18.3316 -18.3106 -18.3106 -5.6447 -5.6447 2.7893 2.7893 5.0032 5.0032 5.1385 5.1385 11.2831 11.2831 12.5639 12.5639 13.2937 13.2937 14.1323 14.1323 k = 0.5405 0.1716 0.2703 ( 4352 PWs) bands (ev): -46.3952 -46.3952 -39.5773 -39.5773 -39.5745 -39.5745 -18.5001 -18.5001 -18.3316 -18.3316 -18.3109 -18.3109 -5.6429 -5.6429 2.8074 2.8074 4.9627 4.9627 5.1209 5.1209 11.3095 11.3095 12.5242 12.5242 13.3480 13.3480 14.1862 14.1862 k = 0.5439 0.1619 0.2758 ( 4352 PWs) bands (ev): -46.3952 -46.3952 -39.5772 -39.5772 -39.5745 -39.5745 -18.5001 -18.5001 -18.3316 -18.3316 -18.3113 -18.3113 -5.6411 -5.6411 2.8270 2.8270 4.9200 4.9200 5.1022 5.1022 11.3324 11.3324 12.4904 12.4904 13.4058 13.4058 14.2394 14.2394 k = 0.5473 0.1521 0.2814 ( 4352 PWs) bands (ev): -46.3951 -46.3951 -39.5772 -39.5772 -39.5745 -39.5745 -18.5002 -18.5002 -18.3315 -18.3315 -18.3117 -18.3117 -5.6391 -5.6391 2.8481 2.8481 4.8755 4.8755 5.0826 5.0826 11.3504 11.3504 12.4644 12.4644 13.4668 13.4668 14.2919 14.2919 k = 0.5507 0.1424 0.2869 ( 4352 PWs) bands (ev): -46.3950 -46.3950 -39.5772 -39.5772 -39.5746 -39.5746 -18.5003 -18.5003 -18.3315 -18.3315 -18.3122 -18.3122 -5.6371 -5.6371 2.8706 2.8706 4.8293 4.8293 5.0623 5.0623 11.3618 11.3618 12.4474 12.4474 13.5307 13.5307 14.3435 14.3435 k = 0.5541 0.1326 0.2924 ( 4355 PWs) bands (ev): -46.3950 -46.3950 -39.5773 -39.5773 -39.5746 -39.5746 -18.5004 -18.5004 -18.3314 -18.3314 -18.3126 -18.3126 -5.6350 -5.6350 2.8945 2.8945 4.7818 4.7818 5.0412 5.0412 11.3652 11.3652 12.4408 12.4408 13.5970 13.5970 14.3940 14.3940 k = 0.5574 0.1229 0.2979 ( 4357 PWs) bands (ev): -46.3949 -46.3949 -39.5773 -39.5773 -39.5746 -39.5746 -18.5005 -18.5005 -18.3314 -18.3314 -18.3131 -18.3131 -5.6328 -5.6328 2.9198 2.9198 4.7333 4.7333 5.0196 5.0196 11.3597 11.3597 12.4454 12.4454 13.6655 13.6655 14.4434 14.4434 k = 0.5608 0.1131 0.3034 ( 4362 PWs) bands (ev): -46.3949 -46.3949 -39.5774 -39.5774 -39.5745 -39.5745 -18.5006 -18.5006 -18.3313 -18.3313 -18.3136 -18.3136 -5.6305 -5.6305 2.9463 2.9463 4.6839 4.6839 4.9975 4.9975 11.3450 11.3450 12.4612 12.4612 13.7355 13.7355 14.4916 14.4916 k = 0.5642 0.1034 0.3089 ( 4362 PWs) bands (ev): -46.3948 -46.3948 -39.5775 -39.5775 -39.5745 -39.5745 -18.5007 -18.5007 -18.3312 -18.3312 -18.3141 -18.3141 -5.6283 -5.6283 2.9742 2.9742 4.6339 4.6339 4.9750 4.9750 11.3215 11.3215 12.4877 12.4877 13.8068 13.8068 14.5385 14.5385 k = 0.5676 0.0936 0.3145 ( 4363 PWs) bands (ev): -46.3947 -46.3947 -39.5776 -39.5776 -39.5744 -39.5744 -18.5008 -18.5008 -18.3312 -18.3312 -18.3146 -18.3146 -5.6260 -5.6260 3.0033 3.0033 4.5837 4.5837 4.9523 4.9523 11.2901 11.2901 12.5239 12.5239 13.8789 13.8789 14.5840 14.5840 k = 0.5709 0.0839 0.3200 ( 4363 PWs) bands (ev): -46.3946 -46.3946 -39.5778 -39.5778 -39.5743 -39.5743 -18.5009 -18.5009 -18.3311 -18.3311 -18.3151 -18.3151 -5.6237 -5.6237 3.0335 3.0335 4.5333 4.5333 4.9295 4.9295 11.2518 11.2518 12.5685 12.5685 13.9511 13.9511 14.6283 14.6283 k = 0.5743 0.0741 0.3255 ( 4365 PWs) bands (ev): -46.3946 -46.3946 -39.5780 -39.5780 -39.5741 -39.5741 -18.5010 -18.5010 -18.3310 -18.3310 -18.3156 -18.3156 -5.6215 -5.6215 3.0649 3.0649 4.4831 4.4831 4.9066 4.9066 11.2080 11.2080 12.6200 12.6200 14.0229 14.0229 14.6711 14.6711 k = 0.5777 0.0644 0.3310 ( 4359 PWs) bands (ev): -46.3945 -46.3945 -39.5782 -39.5782 -39.5739 -39.5739 -18.5012 -18.5012 -18.3309 -18.3309 -18.3161 -18.3161 -5.6193 -5.6193 3.0974 3.0974 4.4333 4.4333 4.8837 4.8837 11.1596 11.1596 12.6771 12.6771 14.0939 14.0939 14.7126 14.7126 k = 0.5811 0.0546 0.3365 ( 4356 PWs) bands (ev): -46.3944 -46.3944 -39.5784 -39.5784 -39.5737 -39.5737 -18.5013 -18.5013 -18.3308 -18.3308 -18.3167 -18.3167 -5.6171 -5.6171 3.1309 3.1309 4.3841 4.3841 4.8611 4.8611 11.1078 11.1078 12.7387 12.7387 14.1634 14.1634 14.7527 14.7527 k = 0.5845 0.0449 0.3420 ( 4350 PWs) bands (ev): -46.3944 -46.3944 -39.5787 -39.5787 -39.5735 -39.5735 -18.5014 -18.5014 -18.3307 -18.3307 -18.3172 -18.3172 -5.6150 -5.6150 3.1653 3.1653 4.3357 4.3357 4.8387 4.8387 11.0533 11.0533 12.8036 12.8036 14.2308 14.2308 14.7913 14.7913 k = 0.5878 0.0351 0.3476 ( 4348 PWs) bands (ev): -46.3943 -46.3943 -39.5790 -39.5790 -39.5732 -39.5732 -18.5015 -18.5015 -18.3306 -18.3306 -18.3177 -18.3177 -5.6131 -5.6131 3.2005 3.2005 4.2883 4.2883 4.8166 4.8166 10.9968 10.9968 12.8709 12.8709 14.2956 14.2956 14.8284 14.8284 k = 0.5912 0.0254 0.3531 ( 4344 PWs) bands (ev): -46.3943 -46.3943 -39.5793 -39.5793 -39.5730 -39.5730 -18.5016 -18.5016 -18.3305 -18.3305 -18.3181 -18.3181 -5.6112 -5.6112 3.2366 3.2366 4.2422 4.2422 4.7949 4.7949 10.9390 10.9390 12.9398 12.9398 14.3573 14.3573 14.8638 14.8638 k = 0.5946 0.0156 0.3586 ( 4343 PWs) bands (ev): -46.3942 -46.3942 -39.5796 -39.5796 -39.5727 -39.5727 -18.5017 -18.5017 -18.3304 -18.3304 -18.3186 -18.3186 -5.6094 -5.6094 3.2732 3.2732 4.1975 4.1975 4.7737 4.7737 10.8804 10.8804 13.0096 13.0096 14.4154 14.4154 14.8972 14.8972 k = 0.5980 0.0059 0.3641 ( 4347 PWs) bands (ev): -46.3941 -46.3941 -39.5800 -39.5800 -39.5723 -39.5723 -18.5018 -18.5018 -18.3303 -18.3303 -18.3191 -18.3191 -5.6079 -5.6079 3.3104 3.3104 4.1546 4.1546 4.7532 4.7532 10.8213 10.8213 13.0797 13.0797 14.4694 14.4694 14.9280 14.9280 k = 0.6014-0.0039 0.3696 ( 4347 PWs) bands (ev): -46.3941 -46.3941 -39.5803 -39.5803 -39.5720 -39.5720 -18.5019 -18.5019 -18.3301 -18.3301 -18.3195 -18.3195 -5.6065 -5.6065 3.3479 3.3479 4.1136 4.1136 4.7332 4.7332 10.7620 10.7620 13.1494 13.1494 14.5191 14.5191 14.9554 14.9554 k = 0.6047-0.0137 0.3751 ( 4347 PWs) bands (ev): -46.3940 -46.3940 -39.5807 -39.5807 -39.5716 -39.5716 -18.5020 -18.5020 -18.3300 -18.3300 -18.3199 -18.3199 -5.6053 -5.6053 3.3855 3.3855 4.0749 4.0749 4.7140 4.7140 10.7030 10.7030 13.2182 13.2182 14.5642 14.5642 14.9774 14.9774 k = 0.6081-0.0234 0.3807 ( 4341 PWs) bands (ev): -46.3940 -46.3940 -39.5811 -39.5811 -39.5712 -39.5712 -18.5021 -18.5021 -18.3299 -18.3299 -18.3203 -18.3203 -5.6043 -5.6043 3.4229 3.4229 4.0387 4.0387 4.6956 4.6956 10.6444 10.6444 13.2856 13.2856 14.6045 14.6045 14.9909 14.9909 k = 0.6115-0.0332 0.3862 ( 4346 PWs) bands (ev): -46.3940 -46.3940 -39.5816 -39.5816 -39.5708 -39.5708 -18.5021 -18.5021 -18.3298 -18.3298 -18.3206 -18.3206 -5.6036 -5.6036 3.4598 3.4598 4.0056 4.0056 4.6780 4.6780 10.5865 10.5865 13.3511 13.3511 14.6400 14.6400 14.9914 14.9914 k = 0.6149-0.0429 0.3917 ( 4341 PWs) bands (ev): -46.3939 -46.3939 -39.5820 -39.5820 -39.5704 -39.5704 -18.5022 -18.5022 -18.3297 -18.3297 -18.3209 -18.3209 -5.6031 -5.6031 3.4956 3.4956 3.9761 3.9761 4.6614 4.6614 10.5295 10.5295 13.4144 13.4144 14.6707 14.6707 14.9749 14.9749 k = 0.6182-0.0527 0.3972 ( 4348 PWs) bands (ev): -46.3939 -46.3939 -39.5825 -39.5825 -39.5699 -39.5699 -18.5022 -18.5022 -18.3295 -18.3295 -18.3212 -18.3212 -5.6029 -5.6029 3.5297 3.5297 3.9510 3.9510 4.6457 4.6457 10.4736 10.4736 13.4749 13.4749 14.6967 14.6967 14.9418 14.9418 k = 0.6216-0.0624 0.4027 ( 4348 PWs) bands (ev): -46.3939 -46.3939 -39.5830 -39.5830 -39.5695 -39.5695 -18.5023 -18.5023 -18.3294 -18.3294 -18.3214 -18.3214 -5.6030 -5.6030 3.5610 3.5610 3.9312 3.9312 4.6310 4.6310 10.4190 10.4190 13.5324 13.5324 14.7182 14.7182 14.8966 14.8966 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.6193-0.0689 0.4175 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5834 -39.5834 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5887 3.5887 3.9184 3.9184 4.6152 4.6152 10.3696 10.3696 13.5785 13.5785 14.7202 14.7202 14.8673 14.8673 k = 0.6136-0.0656 0.4268 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5834 -39.5834 -39.5691 -39.5691 -18.5023 -18.5023 -18.3293 -18.3293 -18.3217 -18.3217 -5.6032 -5.6032 3.5908 3.5908 3.9190 3.9190 4.6090 4.6090 10.3810 10.3810 13.5552 13.5552 14.6932 14.6932 14.9183 14.9183 k = 0.6080-0.0623 0.4361 ( 4348 PWs) bands (ev): -46.3938 -46.3938 -39.5833 -39.5833 -39.5691 -39.5691 -18.5023 -18.5023 -18.3293 -18.3293 -18.3217 -18.3217 -5.6029 -5.6029 3.5941 3.5941 3.9201 3.9201 4.5988 4.5988 10.4000 10.4000 13.5177 13.5177 14.6691 14.6691 14.9812 14.9812 k = 0.6023-0.0590 0.4454 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5832 -39.5832 -39.5693 -39.5693 -18.5023 -18.5023 -18.3292 -18.3292 -18.3218 -18.3218 -5.6025 -5.6025 3.5988 3.5988 3.9216 3.9216 4.5847 4.5847 10.4264 10.4264 13.4674 13.4674 14.6511 14.6511 15.0513 15.0513 k = 0.5966-0.0558 0.4546 ( 4342 PWs) bands (ev): -46.3938 -46.3938 -39.5831 -39.5831 -39.5694 -39.5694 -18.5023 -18.5023 -18.3292 -18.3292 -18.3219 -18.3219 -5.6020 -5.6020 3.6048 3.6048 3.9236 3.9236 4.5668 4.5668 10.4599 10.4599 13.4064 13.4064 14.6396 14.6396 15.1261 15.1261 k = 0.5909-0.0525 0.4639 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5829 -39.5829 -39.5696 -39.5696 -18.5024 -18.5024 -18.3291 -18.3291 -18.3221 -18.3221 -5.6013 -5.6013 3.6121 3.6121 3.9260 3.9260 4.5455 4.5455 10.5003 10.5003 13.3364 13.3364 14.6342 14.6342 15.2044 15.2044 k = 0.5852-0.0492 0.4732 ( 4339 PWs) bands (ev): -46.3938 -46.3938 -39.5827 -39.5827 -39.5698 -39.5698 -18.5024 -18.5024 -18.3290 -18.3290 -18.3222 -18.3222 -5.6006 -5.6006 3.6207 3.6207 3.9289 3.9289 4.5209 4.5209 10.5472 10.5472 13.2592 13.2592 14.6342 14.6342 15.2788 15.2788 k = 0.5795-0.0459 0.4825 ( 4339 PWs) bands (ev): -46.3938 -46.3938 -39.5824 -39.5824 -39.5700 -39.5700 -18.5024 -18.5024 -18.3289 -18.3289 -18.3224 -18.3224 -5.5998 -5.5998 3.6305 3.6305 3.9322 3.9322 4.4934 4.4934 10.6003 10.6003 13.1762 13.1762 14.6391 14.6391 15.2696 15.2696 k = 0.5739-0.0426 0.4918 ( 4334 PWs) bands (ev): -46.3938 -46.3938 -39.5822 -39.5822 -39.5703 -39.5703 -18.5024 -18.5024 -18.3288 -18.3288 -18.3226 -18.3226 -5.5989 -5.5989 3.6416 3.6416 3.9360 3.9360 4.4632 4.4632 10.6590 10.6590 13.0889 13.0889 14.6481 14.6481 15.2591 15.2591 k = 0.5682-0.0394 0.5010 ( 4338 PWs) bands (ev): -46.3938 -46.3938 -39.5819 -39.5819 -39.5706 -39.5706 -18.5024 -18.5024 -18.3286 -18.3286 -18.3228 -18.3228 -5.5980 -5.5980 3.6539 3.6539 3.9403 3.9403 4.4308 4.4308 10.7231 10.7231 12.9982 12.9982 14.6608 14.6608 15.2472 15.2472 k = 0.5625-0.0361 0.5103 ( 4338 PWs) bands (ev): -46.3938 -46.3938 -39.5815 -39.5815 -39.5709 -39.5709 -18.5025 -18.5025 -18.3285 -18.3285 -18.3230 -18.3230 -5.5970 -5.5970 3.6673 3.6673 3.9450 3.9450 4.3964 4.3964 10.7919 10.7919 12.9050 12.9050 14.6767 14.6767 15.2339 15.2339 k = 0.5568-0.0328 0.5196 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5812 -39.5812 -39.5713 -39.5713 -18.5025 -18.5025 -18.3283 -18.3283 -18.3233 -18.3233 -5.5961 -5.5961 3.6818 3.6818 3.9502 3.9502 4.3605 4.3605 10.8650 10.8650 12.8101 12.8101 14.6955 14.6955 15.2191 15.2191 k = 0.5511-0.0295 0.5289 ( 4331 PWs) bands (ev): -46.3937 -46.3937 -39.5808 -39.5808 -39.5717 -39.5717 -18.5025 -18.5025 -18.3282 -18.3282 -18.3235 -18.3235 -5.5951 -5.5951 3.6973 3.6973 3.9558 3.9558 4.3234 4.3234 10.9418 10.9418 12.7143 12.7143 14.7169 14.7169 15.2029 15.2029 k = 0.5455-0.0262 0.5381 ( 4331 PWs) bands (ev): -46.3937 -46.3937 -39.5804 -39.5804 -39.5721 -39.5721 -18.5025 -18.5025 -18.3280 -18.3280 -18.3238 -18.3238 -5.5941 -5.5941 3.7137 3.7137 3.9620 3.9620 4.2854 4.2854 11.0216 11.0216 12.6181 12.6181 14.7406 14.7406 15.1852 15.1852 k = 0.5398-0.0230 0.5474 ( 4335 PWs) bands (ev): -46.3937 -46.3937 -39.5800 -39.5800 -39.5725 -39.5725 -18.5026 -18.5026 -18.3278 -18.3278 -18.3241 -18.3241 -5.5931 -5.5931 3.7308 3.7308 3.9687 3.9687 4.2471 4.2471 11.1038 11.1038 12.5221 12.5221 14.7663 14.7663 15.1658 15.1658 k = 0.5341-0.0197 0.5567 ( 4337 PWs) bands (ev): -46.3937 -46.3937 -39.5795 -39.5795 -39.5730 -39.5730 -18.5026 -18.5026 -18.3276 -18.3276 -18.3243 -18.3243 -5.5923 -5.5923 3.7486 3.7486 3.9759 3.9759 4.2089 4.2089 11.1874 11.1874 12.4272 12.4272 14.7937 14.7937 15.1449 15.1449 k = 0.5284-0.0164 0.5660 ( 4337 PWs) bands (ev): -46.3937 -46.3937 -39.5790 -39.5790 -39.5735 -39.5735 -18.5026 -18.5026 -18.3274 -18.3274 -18.3246 -18.3246 -5.5914 -5.5914 3.7666 3.7666 3.9836 3.9836 4.1714 4.1714 11.2714 11.2714 12.3342 12.3342 14.8227 14.8227 15.1222 15.1222 k = 0.5227-0.0131 0.5753 ( 4339 PWs) bands (ev): -46.3937 -46.3937 -39.5785 -39.5785 -39.5740 -39.5740 -18.5026 -18.5026 -18.3272 -18.3272 -18.3249 -18.3249 -5.5907 -5.5907 3.7845 3.7845 3.9918 3.9918 4.1351 4.1351 11.3542 11.3542 12.2446 12.2446 14.8530 14.8530 15.0979 15.0979 k = 0.5170-0.0098 0.5845 ( 4347 PWs) bands (ev): -46.3937 -46.3937 -39.5780 -39.5780 -39.5745 -39.5745 -18.5027 -18.5027 -18.3269 -18.3269 -18.3252 -18.3252 -5.5901 -5.5901 3.8015 3.8015 4.0006 4.0006 4.1011 4.1011 11.4331 11.4331 12.1608 12.1608 14.8843 14.8843 15.0717 15.0717 k = 0.5114-0.0066 0.5938 ( 4349 PWs) bands (ev): -46.3937 -46.3937 -39.5775 -39.5775 -39.5751 -39.5751 -18.5027 -18.5027 -18.3267 -18.3267 -18.3254 -18.3254 -5.5897 -5.5897 3.8165 3.8165 4.0099 4.0099 4.0707 4.0707 11.5032 11.5032 12.0875 12.0875 14.9164 14.9164 15.0437 15.0437 k = 0.5057-0.0033 0.6031 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5769 -39.5769 -39.5757 -39.5757 -18.5027 -18.5027 -18.3265 -18.3265 -18.3256 -18.3256 -5.5894 -5.5894 3.8274 3.8274 4.0197 4.0197 4.0462 4.0462 11.5552 11.5552 12.0337 12.0337 14.9490 14.9490 15.0137 15.0137 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5893 -5.5893 3.8316 3.8316 4.0288 4.0288 4.0315 4.0315 11.5753 11.5753 12.0131 12.0131 14.9808 14.9808 14.9830 14.9830 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3265 -18.3265 -18.3257 -18.3257 -5.5893 -5.5893 3.8316 3.8316 4.0288 4.0288 4.0315 4.0315 11.5753 11.5753 12.0131 12.0131 14.9808 14.9808 14.9830 14.9830 k = 0.5000 0.0067 0.6029 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3266 -18.3266 -18.3256 -18.3256 -5.5894 -5.5894 3.8214 3.8214 4.0312 4.0312 4.0408 4.0408 11.5762 11.5762 12.0122 12.0122 14.9805 14.9805 14.9830 14.9830 k = 0.5000 0.0134 0.5934 ( 4348 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5763 -39.5763 -18.5027 -18.5027 -18.3269 -18.3269 -18.3252 -18.3252 -5.5897 -5.5897 3.7953 3.7953 4.0353 4.0353 4.0670 4.0670 11.5791 11.5791 12.0095 12.0095 14.9786 14.9786 14.9839 14.9839 k = 0.5000 0.0201 0.5839 ( 4346 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5762 -39.5762 -18.5026 -18.5026 -18.3272 -18.3272 -18.3248 -18.3248 -5.5901 -5.5901 3.7607 3.7607 4.0418 4.0418 4.1022 4.1022 11.5840 11.5840 12.0050 12.0050 14.9751 14.9751 14.9857 14.9857 k = 0.5000 0.0269 0.5744 ( 4346 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5762 -39.5762 -18.5026 -18.5026 -18.3275 -18.3275 -18.3244 -18.3244 -5.5907 -5.5907 3.7219 3.7219 4.0508 4.0508 4.1417 4.1417 11.5908 11.5908 11.9987 11.9987 14.9699 14.9699 14.9879 14.9879 k = 0.5000 0.0336 0.5649 ( 4340 PWs) bands (ev): -46.3937 -46.3937 -39.5763 -39.5763 -39.5762 -39.5762 -18.5026 -18.5026 -18.3278 -18.3278 -18.3240 -18.3240 -5.5915 -5.5915 3.6811 3.6811 4.0624 4.0624 4.1834 4.1834 11.5996 11.5996 11.9907 11.9907 14.9632 14.9632 14.9899 14.9899 k = 0.5000 0.0403 0.5554 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5763 -39.5763 -39.5762 -39.5762 -18.5025 -18.5025 -18.3281 -18.3281 -18.3235 -18.3235 -5.5925 -5.5925 3.6393 3.6393 4.0765 4.0765 4.2262 4.2262 11.6103 11.6103 11.9810 11.9810 14.9550 14.9550 14.9911 14.9911 k = 0.5000 0.0470 0.5459 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5763 -39.5763 -39.5761 -39.5761 -18.5024 -18.5024 -18.3284 -18.3284 -18.3231 -18.3231 -5.5936 -5.5936 3.5972 3.5972 4.0930 4.0930 4.2696 4.2696 11.6229 11.6229 11.9696 11.9696 14.9451 14.9451 14.9905 14.9905 k = 0.5000 0.0537 0.5364 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5764 -39.5764 -39.5761 -39.5761 -18.5024 -18.5024 -18.3287 -18.3287 -18.3226 -18.3226 -5.5949 -5.5949 3.5550 3.5550 4.1120 4.1120 4.3133 4.3133 11.6376 11.6376 11.9566 11.9566 14.9337 14.9337 14.9870 14.9870 k = 0.5000 0.0604 0.5269 ( 4340 PWs) bands (ev): -46.3939 -46.3939 -39.5764 -39.5764 -39.5760 -39.5760 -18.5023 -18.5023 -18.3289 -18.3289 -18.3221 -18.3221 -5.5963 -5.5963 3.5130 3.5130 4.1334 4.1334 4.3569 4.3569 11.6541 11.6541 11.9421 11.9421 14.9207 14.9207 14.9792 14.9792 k = 0.5000 0.0671 0.5174 ( 4338 PWs) bands (ev): -46.3939 -46.3939 -39.5764 -39.5764 -39.5760 -39.5760 -18.5022 -18.5022 -18.3292 -18.3292 -18.3216 -18.3216 -5.5978 -5.5978 3.4713 3.4713 4.1570 4.1570 4.4003 4.4003 11.6726 11.6726 11.9261 11.9261 14.9059 14.9059 14.9654 14.9654 k = 0.5000 0.0738 0.5079 ( 4342 PWs) bands (ev): -46.3940 -46.3940 -39.5764 -39.5764 -39.5759 -39.5759 -18.5021 -18.5021 -18.3294 -18.3294 -18.3211 -18.3211 -5.5995 -5.5995 3.4302 3.4302 4.1829 4.1829 4.4434 4.4434 11.6931 11.6931 11.9086 11.9086 14.8895 14.8895 14.9439 14.9439 k = 0.5000 0.0806 0.4984 ( 4340 PWs) bands (ev): -46.3940 -46.3940 -39.5765 -39.5765 -39.5759 -39.5759 -18.5020 -18.5020 -18.3296 -18.3296 -18.3205 -18.3205 -5.6013 -5.6013 3.3896 3.3896 4.2109 4.2109 4.4860 4.4860 11.7155 11.7155 11.8897 11.8897 14.8713 14.8713 14.9130 14.9130 k = 0.5000 0.0873 0.4889 ( 4342 PWs) bands (ev): -46.3941 -46.3941 -39.5765 -39.5765 -39.5758 -39.5758 -18.5019 -18.5019 -18.3298 -18.3298 -18.3200 -18.3200 -5.6033 -5.6033 3.3496 3.3496 4.2411 4.2411 4.5281 4.5281 11.7398 11.7398 11.8694 11.8694 14.8513 14.8513 14.8716 14.8716 k = 0.5000 0.0940 0.4795 ( 4340 PWs) bands (ev): -46.3941 -46.3941 -39.5765 -39.5765 -39.5757 -39.5757 -18.5018 -18.5018 -18.3300 -18.3300 -18.3195 -18.3195 -5.6053 -5.6053 3.3104 3.3104 4.2731 4.2731 4.5695 4.5695 11.7661 11.7661 11.8479 11.8479 14.8184 14.8184 14.8302 14.8302 k = 0.5000 0.1007 0.4700 ( 4344 PWs) bands (ev): -46.3942 -46.3942 -39.5766 -39.5766 -39.5757 -39.5757 -18.5017 -18.5017 -18.3302 -18.3302 -18.3189 -18.3189 -5.6074 -5.6074 3.2720 3.2720 4.3071 4.3071 4.6103 4.6103 11.7942 11.7942 11.8252 11.8252 14.7553 14.7553 14.8064 14.8064 k = 0.5000 0.1074 0.4605 ( 4346 PWs) bands (ev): -46.3943 -46.3943 -39.5766 -39.5766 -39.5756 -39.5756 -18.5016 -18.5016 -18.3303 -18.3303 -18.3184 -18.3184 -5.6096 -5.6096 3.2345 3.2345 4.3427 4.3427 4.6503 4.6503 11.8008 11.8008 11.8247 11.8247 14.6823 14.6823 14.7809 14.7809 k = 0.5000 0.1141 0.4510 ( 4344 PWs) bands (ev): -46.3943 -46.3943 -39.5767 -39.5767 -39.5755 -39.5755 -18.5015 -18.5015 -18.3305 -18.3305 -18.3178 -18.3178 -5.6118 -5.6118 3.1979 3.1979 4.3800 4.3800 4.6894 4.6894 11.7757 11.7757 11.8566 11.8566 14.6010 14.6010 14.7536 14.7536 k = 0.5000 0.1208 0.4415 ( 4344 PWs) bands (ev): -46.3944 -46.3944 -39.5767 -39.5767 -39.5755 -39.5755 -18.5014 -18.5014 -18.3306 -18.3306 -18.3173 -18.3173 -5.6141 -5.6141 3.1622 3.1622 4.4188 4.4188 4.7276 4.7276 11.7493 11.7493 11.8905 11.8905 14.5133 14.5133 14.7244 14.7244 k = 0.5000 0.1276 0.4320 ( 4350 PWs) bands (ev): -46.3944 -46.3944 -39.5767 -39.5767 -39.5754 -39.5754 -18.5013 -18.5013 -18.3307 -18.3307 -18.3167 -18.3167 -5.6165 -5.6165 3.1275 3.1275 4.4589 4.4589 4.7648 4.7648 11.7218 11.7218 11.9263 11.9263 14.4210 14.4210 14.6932 14.6932 k = 0.5000 0.1343 0.4225 ( 4348 PWs) bands (ev): -46.3945 -46.3945 -39.5768 -39.5768 -39.5753 -39.5753 -18.5011 -18.5011 -18.3309 -18.3309 -18.3162 -18.3162 -5.6188 -5.6188 3.0940 3.0940 4.5002 4.5002 4.8009 4.8009 11.6932 11.6932 11.9639 11.9639 14.3257 14.3257 14.6602 14.6602 k = 0.5000 0.1410 0.4130 ( 4350 PWs) bands (ev): -46.3946 -46.3946 -39.5768 -39.5768 -39.5752 -39.5752 -18.5010 -18.5010 -18.3310 -18.3310 -18.3157 -18.3157 -5.6212 -5.6212 3.0615 3.0615 4.5424 4.5424 4.8360 4.8360 11.6636 11.6636 12.0034 12.0034 14.2287 14.2287 14.6252 14.6252 k = 0.5000 0.1477 0.4035 ( 4350 PWs) bands (ev): -46.3947 -46.3947 -39.5769 -39.5769 -39.5752 -39.5752 -18.5009 -18.5009 -18.3311 -18.3311 -18.3151 -18.3151 -5.6236 -5.6236 3.0302 3.0302 4.5855 4.5855 4.8699 4.8699 11.6329 11.6329 12.0446 12.0446 14.1314 14.1314 14.5883 14.5883 k = 0.5000 0.1544 0.3940 ( 4346 PWs) bands (ev): -46.3947 -46.3947 -39.5769 -39.5769 -39.5751 -39.5751 -18.5008 -18.5008 -18.3311 -18.3311 -18.3146 -18.3146 -5.6260 -5.6260 3.0000 3.0000 4.6292 4.6292 4.9025 4.9025 11.6012 11.6012 12.0875 12.0875 14.0348 14.0348 14.5494 14.5494 k = 0.5000 0.1611 0.3845 ( 4352 PWs) bands (ev): -46.3948 -46.3948 -39.5770 -39.5770 -39.5750 -39.5750 -18.5007 -18.5007 -18.3312 -18.3312 -18.3141 -18.3141 -5.6283 -5.6283 2.9711 2.9711 4.6733 4.6733 4.9339 4.9339 11.5687 11.5687 12.1321 12.1321 13.9398 13.9398 14.5088 14.5088 k = 0.5000 0.1678 0.3750 ( 4360 PWs) bands (ev): -46.3949 -46.3949 -39.5770 -39.5770 -39.5749 -39.5749 -18.5006 -18.5006 -18.3313 -18.3313 -18.3136 -18.3136 -5.6306 -5.6306 2.9435 2.9435 4.7176 4.7176 4.9640 4.9640 11.5353 11.5353 12.1783 12.1783 13.8472 13.8472 14.4662 14.4662 k = 0.5000 0.1745 0.3655 ( 4358 PWs) bands (ev): -46.3949 -46.3949 -39.5770 -39.5770 -39.5749 -39.5749 -18.5005 -18.5005 -18.3314 -18.3314 -18.3131 -18.3131 -5.6329 -5.6329 2.9171 2.9171 4.7618 4.7618 4.9927 4.9927 11.5012 11.5012 12.2260 12.2260 13.7577 13.7577 14.4220 14.4220 k = 0.5000 0.1813 0.3560 ( 4354 PWs) bands (ev): -46.3950 -46.3950 -39.5771 -39.5771 -39.5748 -39.5748 -18.5004 -18.5004 -18.3314 -18.3314 -18.3126 -18.3126 -5.6351 -5.6351 2.8921 2.8921 4.8057 4.8057 5.0200 5.0200 11.4666 11.4666 12.2752 12.2752 13.6719 13.6719 14.3760 14.3760 k = 0.5000 0.1880 0.3465 ( 4350 PWs) bands (ev): -46.3950 -46.3950 -39.5771 -39.5771 -39.5747 -39.5747 -18.5003 -18.5003 -18.3315 -18.3315 -18.3122 -18.3122 -5.6372 -5.6372 2.8685 2.8685 4.8491 4.8491 5.0459 5.0459 11.4315 11.4315 12.3256 12.3256 13.5902 13.5902 14.3285 14.3285 k = 0.5000 0.1947 0.3370 ( 4352 PWs) bands (ev): -46.3951 -46.3951 -39.5772 -39.5772 -39.5746 -39.5746 -18.5002 -18.5002 -18.3315 -18.3315 -18.3117 -18.3117 -5.6393 -5.6393 2.8462 2.8462 4.8916 4.8916 5.0702 5.0702 11.3963 11.3963 12.3773 12.3773 13.5131 13.5131 14.2795 14.2795 k = 0.5000 0.2014 0.3275 ( 4356 PWs) bands (ev): -46.3952 -46.3952 -39.5772 -39.5772 -39.5746 -39.5746 -18.5001 -18.5001 -18.3316 -18.3316 -18.3113 -18.3113 -5.6412 -5.6412 2.8254 2.8254 4.9329 4.9329 5.0931 5.0931 11.3612 11.3612 12.4299 12.4299 13.4408 13.4408 14.2292 14.2292 k = 0.5000 0.2081 0.3181 ( 4358 PWs) bands (ev): -46.3952 -46.3952 -39.5772 -39.5772 -39.5745 -39.5745 -18.5001 -18.5001 -18.3316 -18.3316 -18.3109 -18.3109 -5.6431 -5.6431 2.8060 2.8060 4.9729 4.9729 5.1144 5.1144 11.3264 11.3264 12.4835 12.4835 13.3737 13.3737 14.1778 14.1778 k = 0.5000 0.2148 0.3086 ( 4360 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5745 -39.5745 -18.5000 -18.5000 -18.3316 -18.3316 -18.3105 -18.3105 -5.6448 -5.6448 2.7881 2.7881 5.0111 5.0111 5.1341 5.1341 11.2923 11.2923 12.5376 12.5376 13.3118 13.3118 14.1255 14.1255 k = 0.5000 0.2215 0.2991 ( 4366 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5744 -39.5744 -18.4999 -18.4999 -18.3317 -18.3317 -18.3102 -18.3102 -5.6464 -5.6464 2.7716 2.7716 5.0473 5.0473 5.1522 5.1522 11.2593 11.2593 12.5921 12.5921 13.2554 13.2554 14.0727 14.0727 k = 0.5000 0.2283 0.2896 ( 4366 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5744 -39.5744 -18.4999 -18.4999 -18.3317 -18.3317 -18.3099 -18.3099 -5.6479 -5.6479 2.7567 2.7567 5.0811 5.0811 5.1686 5.1686 11.2277 11.2277 12.6465 12.6465 13.2045 13.2045 14.0196 14.0196 k = 0.5000 0.2350 0.2801 ( 4364 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3096 -18.3096 -5.6493 -5.6493 2.7432 2.7432 5.1123 5.1123 5.1835 5.1835 11.1981 11.1981 12.7005 12.7005 13.1591 13.1591 13.9668 13.9668 k = 0.5000 0.2417 0.2706 ( 4368 PWs) bands (ev): -46.3954 -46.3954 -39.5774 -39.5774 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3093 -18.3093 -5.6505 -5.6505 2.7314 2.7314 5.1407 5.1407 5.1966 5.1966 11.1706 11.1706 12.7534 12.7534 13.1192 13.1192 13.9149 13.9149 k = 0.5000 0.2484 0.2611 ( 4368 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3091 -18.3091 -5.6515 -5.6515 2.7210 2.7210 5.1658 5.1658 5.2081 5.2081 11.1459 11.1459 12.8045 12.8045 13.0848 13.0848 13.8646 13.8646 k = 0.5000 0.2551 0.2516 ( 4360 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3089 -18.3089 -5.6524 -5.6524 2.7123 2.7123 5.1874 5.1874 5.2179 5.2179 11.1242 11.1242 12.8528 12.8528 13.0558 13.0558 13.8170 13.8170 k = 0.5000 0.2618 0.2421 ( 4358 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4996 -18.4996 -18.3318 -18.3318 -18.3088 -18.3088 -5.6532 -5.6532 2.7051 2.7051 5.2052 5.2052 5.2261 5.2261 11.1060 11.1060 12.8967 12.8967 13.0322 13.0322 13.7735 13.7735 k = 0.5000 0.2685 0.2326 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3086 -18.3086 -5.6538 -5.6538 2.6995 2.6995 5.2189 5.2189 5.2329 5.2329 11.0915 11.0915 12.9346 12.9346 13.0141 13.0141 13.7359 13.7359 k = 0.5000 0.2752 0.2231 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6542 -5.6542 2.6955 2.6955 5.2282 5.2282 5.2384 5.2384 11.0809 11.0809 12.9640 12.9640 13.0014 13.0014 13.7064 13.7064 k = 0.5000 0.2820 0.2136 ( 4340 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6544 -5.6544 2.6931 2.6931 5.2333 5.2333 5.2423 5.2423 11.0745 11.0745 12.9816 12.9816 12.9951 12.9951 13.6874 13.6874 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6545 -5.6545 2.6923 2.6923 5.2348 5.2348 5.2437 5.2437 11.0723 11.0723 12.9855 12.9855 12.9953 12.9953 13.6808 13.6808 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6545 -5.6545 2.6923 2.6923 5.2348 5.2348 5.2437 5.2437 11.0723 11.0723 12.9855 12.9855 12.9953 12.9953 13.6808 13.6808 k = 0.4966 0.2867 0.2152 ( 4340 PWs) bands (ev): -46.3956 -46.3956 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6544 -5.6544 2.6931 2.6931 5.2332 5.2332 5.2423 5.2423 11.0745 11.0745 12.9816 12.9816 12.9951 12.9951 13.6875 13.6875 k = 0.4932 0.2848 0.2262 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3085 -18.3085 -5.6542 -5.6542 2.6956 2.6956 5.2282 5.2282 5.2383 5.2383 11.0810 11.0810 12.9637 12.9637 13.0015 13.0015 13.7067 13.7067 k = 0.4899 0.2828 0.2372 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5741 -39.5741 -18.4996 -18.4996 -18.3318 -18.3318 -18.3086 -18.3086 -5.6538 -5.6538 2.6996 2.6996 5.2187 5.2187 5.2328 5.2328 11.0917 11.0917 12.9340 12.9340 13.0142 13.0142 13.7365 13.7365 k = 0.4865 0.2809 0.2483 ( 4356 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4996 -18.4996 -18.3318 -18.3318 -18.3088 -18.3088 -5.6532 -5.6532 2.7053 2.7053 5.2047 5.2047 5.2260 5.2260 11.1064 11.1064 12.8961 12.8961 13.0323 13.0323 13.7745 13.7745 k = 0.4831 0.2789 0.2593 ( 4358 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3089 -18.3089 -5.6524 -5.6524 2.7126 2.7126 5.1865 5.1865 5.2179 5.2179 11.1248 11.1248 12.8523 12.8523 13.0556 13.0556 13.8185 13.8185 k = 0.4797 0.2770 0.2703 ( 4360 PWs) bands (ev): -46.3955 -46.3955 -39.5774 -39.5774 -39.5742 -39.5742 -18.4997 -18.4997 -18.3318 -18.3318 -18.3091 -18.3091 -5.6515 -5.6515 2.7214 2.7214 5.1643 5.1643 5.2082 5.2082 11.1465 11.1465 12.8049 12.8049 13.0838 13.0838 13.8667 13.8667 k = 0.4764 0.2750 0.2814 ( 4368 PWs) bands (ev): -46.3954 -46.3954 -39.5774 -39.5774 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3093 -18.3093 -5.6504 -5.6504 2.7319 2.7319 5.1385 5.1385 5.1970 5.1970 11.1711 11.1711 12.7554 12.7554 13.1168 13.1168 13.9176 13.9176 k = 0.4730 0.2731 0.2924 ( 4366 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5743 -39.5743 -18.4998 -18.4998 -18.3317 -18.3317 -18.3096 -18.3096 -5.6492 -5.6492 2.7439 2.7439 5.1092 5.1092 5.1844 5.1844 11.1979 11.1979 12.7053 12.7053 13.1546 13.1546 13.9703 13.9703 k = 0.4696 0.2711 0.3034 ( 4362 PWs) bands (ev): -46.3954 -46.3954 -39.5773 -39.5773 -39.5743 -39.5743 -18.4999 -18.4999 -18.3317 -18.3317 -18.3099 -18.3099 -5.6478 -5.6478 2.7575 2.7575 5.0768 5.0768 5.1704 5.1704 11.2261 11.2261 12.6558 12.6558 13.1968 13.1968 14.0240 14.0240 k = 0.4662 0.2692 0.3145 ( 4360 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5744 -39.5744 -18.4999 -18.4999 -18.3317 -18.3317 -18.3102 -18.3102 -5.6463 -5.6463 2.7726 2.7726 5.0413 5.0413 5.1551 5.1551 11.2549 11.2549 12.6083 12.6083 13.2432 13.2432 14.0782 14.0782 k = 0.4628 0.2672 0.3255 ( 4354 PWs) bands (ev): -46.3953 -46.3953 -39.5773 -39.5773 -39.5744 -39.5744 -18.5000 -18.5000 -18.3316 -18.3316 -18.3106 -18.3106 -5.6447 -5.6447 2.7893 2.7893 5.0032 5.0032 5.1385 5.1385 11.2831 11.2831 12.5639 12.5639 13.2937 13.2937 14.1323 14.1323 k = 0.4595 0.2653 0.3365 ( 4352 PWs) bands (ev): -46.3952 -46.3952 -39.5773 -39.5773 -39.5745 -39.5745 -18.5001 -18.5001 -18.3316 -18.3316 -18.3109 -18.3109 -5.6429 -5.6429 2.8074 2.8074 4.9627 4.9627 5.1209 5.1209 11.3095 11.3095 12.5242 12.5242 13.3480 13.3480 14.1862 14.1862 k = 0.4561 0.2633 0.3476 ( 4352 PWs) bands (ev): -46.3952 -46.3952 -39.5772 -39.5772 -39.5745 -39.5745 -18.5001 -18.5001 -18.3316 -18.3316 -18.3113 -18.3113 -5.6411 -5.6411 2.8270 2.8270 4.9200 4.9200 5.1022 5.1022 11.3324 11.3324 12.4904 12.4904 13.4058 13.4058 14.2394 14.2394 k = 0.4527 0.2614 0.3586 ( 4352 PWs) bands (ev): -46.3951 -46.3951 -39.5772 -39.5772 -39.5745 -39.5745 -18.5002 -18.5002 -18.3315 -18.3315 -18.3117 -18.3117 -5.6391 -5.6391 2.8481 2.8481 4.8755 4.8755 5.0826 5.0826 11.3504 11.3504 12.4644 12.4644 13.4668 13.4668 14.2919 14.2919 k = 0.4493 0.2594 0.3696 ( 4352 PWs) bands (ev): -46.3950 -46.3950 -39.5772 -39.5772 -39.5746 -39.5746 -18.5003 -18.5003 -18.3315 -18.3315 -18.3122 -18.3122 -5.6371 -5.6371 2.8706 2.8706 4.8293 4.8293 5.0623 5.0623 11.3618 11.3618 12.4474 12.4474 13.5307 13.5307 14.3435 14.3435 k = 0.4459 0.2575 0.3807 ( 4355 PWs) bands (ev): -46.3950 -46.3950 -39.5773 -39.5773 -39.5746 -39.5746 -18.5004 -18.5004 -18.3314 -18.3314 -18.3126 -18.3126 -5.6350 -5.6350 2.8945 2.8945 4.7818 4.7818 5.0412 5.0412 11.3652 11.3652 12.4408 12.4408 13.5970 13.5970 14.3940 14.3940 k = 0.4426 0.2555 0.3917 ( 4357 PWs) bands (ev): -46.3949 -46.3949 -39.5773 -39.5773 -39.5746 -39.5746 -18.5005 -18.5005 -18.3314 -18.3314 -18.3131 -18.3131 -5.6328 -5.6328 2.9198 2.9198 4.7333 4.7333 5.0196 5.0196 11.3597 11.3597 12.4454 12.4454 13.6655 13.6655 14.4434 14.4434 k = 0.4392 0.2536 0.4027 ( 4362 PWs) bands (ev): -46.3949 -46.3949 -39.5774 -39.5774 -39.5745 -39.5745 -18.5006 -18.5006 -18.3313 -18.3313 -18.3136 -18.3136 -5.6305 -5.6305 2.9463 2.9463 4.6839 4.6839 4.9975 4.9975 11.3450 11.3450 12.4612 12.4612 13.7355 13.7355 14.4916 14.4916 k = 0.4358 0.2516 0.4138 ( 4362 PWs) bands (ev): -46.3948 -46.3948 -39.5775 -39.5775 -39.5745 -39.5745 -18.5007 -18.5007 -18.3312 -18.3312 -18.3141 -18.3141 -5.6283 -5.6283 2.9742 2.9742 4.6339 4.6339 4.9750 4.9750 11.3215 11.3215 12.4877 12.4877 13.8068 13.8068 14.5385 14.5385 k = 0.4324 0.2497 0.4248 ( 4363 PWs) bands (ev): -46.3947 -46.3947 -39.5776 -39.5776 -39.5744 -39.5744 -18.5008 -18.5008 -18.3312 -18.3312 -18.3146 -18.3146 -5.6260 -5.6260 3.0033 3.0033 4.5837 4.5837 4.9523 4.9523 11.2901 11.2901 12.5239 12.5239 13.8789 13.8789 14.5840 14.5840 k = 0.4291 0.2477 0.4358 ( 4363 PWs) bands (ev): -46.3946 -46.3946 -39.5778 -39.5778 -39.5743 -39.5743 -18.5009 -18.5009 -18.3311 -18.3311 -18.3151 -18.3151 -5.6237 -5.6237 3.0335 3.0335 4.5333 4.5333 4.9295 4.9295 11.2518 11.2518 12.5685 12.5685 13.9511 13.9511 14.6283 14.6283 k = 0.4257 0.2458 0.4469 ( 4365 PWs) bands (ev): -46.3946 -46.3946 -39.5780 -39.5780 -39.5741 -39.5741 -18.5010 -18.5010 -18.3310 -18.3310 -18.3156 -18.3156 -5.6215 -5.6215 3.0649 3.0649 4.4831 4.4831 4.9066 4.9066 11.2080 11.2080 12.6200 12.6200 14.0229 14.0229 14.6711 14.6711 k = 0.4223 0.2438 0.4579 ( 4359 PWs) bands (ev): -46.3945 -46.3945 -39.5782 -39.5782 -39.5739 -39.5739 -18.5012 -18.5012 -18.3309 -18.3309 -18.3161 -18.3161 -5.6193 -5.6193 3.0974 3.0974 4.4333 4.4333 4.8837 4.8837 11.1596 11.1596 12.6771 12.6771 14.0939 14.0939 14.7126 14.7126 k = 0.4189 0.2419 0.4689 ( 4356 PWs) bands (ev): -46.3944 -46.3944 -39.5784 -39.5784 -39.5737 -39.5737 -18.5013 -18.5013 -18.3308 -18.3308 -18.3167 -18.3167 -5.6171 -5.6171 3.1309 3.1309 4.3841 4.3841 4.8611 4.8611 11.1078 11.1078 12.7387 12.7387 14.1634 14.1634 14.7527 14.7527 k = 0.4155 0.2399 0.4800 ( 4350 PWs) bands (ev): -46.3944 -46.3944 -39.5787 -39.5787 -39.5735 -39.5735 -18.5014 -18.5014 -18.3307 -18.3307 -18.3172 -18.3172 -5.6150 -5.6150 3.1653 3.1653 4.3357 4.3357 4.8387 4.8387 11.0533 11.0533 12.8036 12.8036 14.2308 14.2308 14.7913 14.7913 k = 0.4122 0.2380 0.4910 ( 4348 PWs) bands (ev): -46.3943 -46.3943 -39.5790 -39.5790 -39.5732 -39.5732 -18.5015 -18.5015 -18.3306 -18.3306 -18.3177 -18.3177 -5.6131 -5.6131 3.2005 3.2005 4.2883 4.2883 4.8166 4.8166 10.9968 10.9968 12.8709 12.8709 14.2956 14.2956 14.8284 14.8284 k = 0.4088 0.2360 0.5020 ( 4344 PWs) bands (ev): -46.3943 -46.3943 -39.5793 -39.5793 -39.5730 -39.5730 -18.5016 -18.5016 -18.3305 -18.3305 -18.3181 -18.3181 -5.6112 -5.6112 3.2366 3.2366 4.2422 4.2422 4.7949 4.7949 10.9390 10.9390 12.9398 12.9398 14.3573 14.3573 14.8638 14.8638 k = 0.4054 0.2341 0.5131 ( 4343 PWs) bands (ev): -46.3942 -46.3942 -39.5796 -39.5796 -39.5727 -39.5727 -18.5017 -18.5017 -18.3304 -18.3304 -18.3186 -18.3186 -5.6094 -5.6094 3.2732 3.2732 4.1975 4.1975 4.7737 4.7737 10.8804 10.8804 13.0096 13.0096 14.4154 14.4154 14.8972 14.8972 k = 0.4020 0.2321 0.5241 ( 4347 PWs) bands (ev): -46.3941 -46.3941 -39.5800 -39.5800 -39.5723 -39.5723 -18.5018 -18.5018 -18.3303 -18.3303 -18.3191 -18.3191 -5.6079 -5.6079 3.3104 3.3104 4.1546 4.1546 4.7532 4.7532 10.8213 10.8213 13.0797 13.0797 14.4694 14.4694 14.9280 14.9280 k = 0.3986 0.2302 0.5351 ( 4347 PWs) bands (ev): -46.3941 -46.3941 -39.5803 -39.5803 -39.5720 -39.5720 -18.5019 -18.5019 -18.3301 -18.3301 -18.3195 -18.3195 -5.6065 -5.6065 3.3479 3.3479 4.1136 4.1136 4.7332 4.7332 10.7620 10.7620 13.1494 13.1494 14.5191 14.5191 14.9554 14.9554 k = 0.3953 0.2282 0.5462 ( 4347 PWs) bands (ev): -46.3940 -46.3940 -39.5807 -39.5807 -39.5716 -39.5716 -18.5020 -18.5020 -18.3300 -18.3300 -18.3199 -18.3199 -5.6053 -5.6053 3.3855 3.3855 4.0749 4.0749 4.7140 4.7140 10.7030 10.7030 13.2182 13.2182 14.5642 14.5642 14.9774 14.9774 k = 0.3919 0.2263 0.5572 ( 4341 PWs) bands (ev): -46.3940 -46.3940 -39.5811 -39.5811 -39.5712 -39.5712 -18.5021 -18.5021 -18.3299 -18.3299 -18.3203 -18.3203 -5.6043 -5.6043 3.4229 3.4229 4.0387 4.0387 4.6956 4.6956 10.6444 10.6444 13.2856 13.2856 14.6045 14.6045 14.9909 14.9909 k = 0.3885 0.2243 0.5682 ( 4346 PWs) bands (ev): -46.3940 -46.3940 -39.5816 -39.5816 -39.5708 -39.5708 -18.5021 -18.5021 -18.3298 -18.3298 -18.3206 -18.3206 -5.6036 -5.6036 3.4598 3.4598 4.0056 4.0056 4.6780 4.6780 10.5865 10.5865 13.3511 13.3511 14.6400 14.6400 14.9914 14.9914 k = 0.3851 0.2224 0.5793 ( 4341 PWs) bands (ev): -46.3939 -46.3939 -39.5820 -39.5820 -39.5704 -39.5704 -18.5022 -18.5022 -18.3297 -18.3297 -18.3209 -18.3209 -5.6031 -5.6031 3.4956 3.4956 3.9761 3.9761 4.6614 4.6614 10.5295 10.5295 13.4144 13.4144 14.6707 14.6707 14.9749 14.9749 k = 0.3818 0.2204 0.5903 ( 4348 PWs) bands (ev): -46.3939 -46.3939 -39.5825 -39.5825 -39.5699 -39.5699 -18.5022 -18.5022 -18.3295 -18.3295 -18.3212 -18.3212 -5.6029 -5.6029 3.5297 3.5297 3.9510 3.9510 4.6457 4.6457 10.4736 10.4736 13.4749 13.4749 14.6967 14.6967 14.9418 14.9418 k = 0.3784 0.2185 0.6013 ( 4348 PWs) bands (ev): -46.3939 -46.3939 -39.5830 -39.5830 -39.5695 -39.5695 -18.5023 -18.5023 -18.3294 -18.3294 -18.3214 -18.3214 -5.6030 -5.6030 3.5610 3.5610 3.9312 3.9312 4.6310 4.6310 10.4190 10.4190 13.5324 13.5324 14.7182 14.7182 14.8966 14.8966 k = 0.3750 0.2165 0.6124 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.6250-0.0722 0.4082 ( 4354 PWs) bands (ev): -46.3938 -46.3938 -39.5835 -39.5835 -39.5690 -39.5690 -18.5023 -18.5023 -18.3293 -18.3293 -18.3216 -18.3216 -5.6034 -5.6034 3.5881 3.5881 3.9182 3.9182 4.6173 4.6173 10.3657 10.3657 13.5864 13.5864 14.7354 14.7354 14.8440 14.8440 k = 0.6193-0.0820 0.4082 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5843 -39.5843 -39.5682 -39.5682 -18.5023 -18.5023 -18.3291 -18.3291 -18.3219 -18.3219 -5.6046 -5.6046 3.6302 3.6302 3.9031 3.9031 4.5957 4.5957 10.2774 10.2774 13.6729 13.6729 14.7544 14.7544 14.7607 14.7607 k = 0.6136-0.0919 0.4082 ( 4336 PWs) bands (ev): -46.3938 -46.3938 -39.5851 -39.5851 -39.5674 -39.5674 -18.5023 -18.5023 -18.3290 -18.3290 -18.3222 -18.3222 -5.6060 -5.6060 3.6738 3.6738 3.8889 3.8889 4.5749 4.5749 10.1891 10.1891 13.7557 13.7557 14.6721 14.6721 14.7862 14.7862 k = 0.6080-0.1017 0.4082 ( 4340 PWs) bands (ev): -46.3938 -46.3938 -39.5858 -39.5858 -39.5666 -39.5666 -18.5023 -18.5023 -18.3288 -18.3288 -18.3224 -18.3224 -5.6076 -5.6076 3.7187 3.7187 3.8754 3.8754 4.5549 4.5549 10.1010 10.1010 13.8328 13.8328 14.5990 14.5990 14.8115 14.8115 k = 0.6023-0.1115 0.4082 ( 4346 PWs) bands (ev): -46.3938 -46.3938 -39.5866 -39.5866 -39.5659 -39.5659 -18.5023 -18.5023 -18.3286 -18.3286 -18.3226 -18.3226 -5.6094 -5.6094 3.7646 3.7646 3.8627 3.8627 4.5358 4.5358 10.0135 10.0135 13.9009 13.9009 14.5383 14.5383 14.8366 14.8366 k = 0.5966-0.1214 0.4082 ( 4338 PWs) bands (ev): -46.3937 -46.3937 -39.5873 -39.5873 -39.5652 -39.5652 -18.5023 -18.5023 -18.3284 -18.3284 -18.3228 -18.3228 -5.6113 -5.6113 3.8112 3.8112 3.8508 3.8508 4.5176 4.5176 9.9269 9.9269 13.9548 13.9548 14.4949 14.4949 14.8613 14.8613 k = 0.5909-0.1312 0.4082 ( 4340 PWs) bands (ev): -46.3937 -46.3937 -39.5879 -39.5879 -39.5645 -39.5645 -18.5023 -18.5023 -18.3283 -18.3283 -18.3230 -18.3230 -5.6134 -5.6134 3.8394 3.8394 3.8584 3.8584 4.5002 4.5002 9.8415 9.8415 13.9878 13.9878 14.4754 14.4754 14.8854 14.8854 k = 0.5852-0.1411 0.4082 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5886 -39.5886 -39.5639 -39.5639 -18.5023 -18.5023 -18.3281 -18.3281 -18.3231 -18.3231 -5.6155 -5.6155 3.8291 3.8291 3.9055 3.9055 4.4839 4.4839 9.7579 9.7579 13.9957 13.9957 14.4836 14.4836 14.9089 14.9089 k = 0.5795-0.1509 0.4082 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5892 -39.5892 -39.5633 -39.5633 -18.5023 -18.5023 -18.3280 -18.3280 -18.3233 -18.3233 -5.6177 -5.6177 3.8193 3.8193 3.9524 3.9524 4.4685 4.4685 9.6764 9.6764 13.9815 13.9815 14.5164 14.5164 14.9316 14.9316 k = 0.5739-0.1607 0.4082 ( 4344 PWs) bands (ev): -46.3937 -46.3937 -39.5898 -39.5898 -39.5627 -39.5627 -18.5023 -18.5023 -18.3278 -18.3278 -18.3234 -18.3234 -5.6198 -5.6198 3.8103 3.8103 3.9987 3.9987 4.4541 4.4541 9.5974 9.5974 13.9529 13.9529 14.5655 14.5655 14.9534 14.9534 k = 0.5682-0.1706 0.4082 ( 4340 PWs) bands (ev): -46.3937 -46.3937 -39.5903 -39.5903 -39.5622 -39.5622 -18.5023 -18.5023 -18.3277 -18.3277 -18.3234 -18.3234 -5.6220 -5.6220 3.8020 3.8020 4.0440 4.0440 4.4406 4.4406 9.5214 9.5214 13.9171 13.9171 14.6233 14.6233 14.9741 14.9741 k = 0.5625-0.1804 0.4082 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5908 -39.5908 -39.5617 -39.5617 -18.5022 -18.5022 -18.3276 -18.3276 -18.3235 -18.3235 -5.6240 -5.6240 3.7944 3.7944 4.0879 4.0879 4.4282 4.4282 9.4490 9.4490 13.8789 13.8789 14.6847 14.6847 14.9936 14.9936 k = 0.5568-0.1903 0.4082 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5912 -39.5912 -39.5613 -39.5613 -18.5022 -18.5022 -18.3276 -18.3276 -18.3235 -18.3235 -5.6260 -5.6260 3.7875 3.7875 4.1300 4.1300 4.4168 4.4168 9.3805 9.3805 13.8410 13.8410 14.7465 14.7465 15.0119 15.0119 k = 0.5511-0.2001 0.4082 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5916 -39.5916 -39.5609 -39.5609 -18.5022 -18.5022 -18.3275 -18.3275 -18.3235 -18.3235 -5.6279 -5.6279 3.7812 3.7812 4.1698 4.1698 4.4065 4.4065 9.3165 9.3165 13.8049 13.8049 14.8065 14.8065 15.0288 15.0288 k = 0.5455-0.2099 0.4082 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5920 -39.5920 -39.5605 -39.5605 -18.5022 -18.5022 -18.3275 -18.3275 -18.3235 -18.3235 -5.6297 -5.6297 3.7756 3.7756 4.2070 4.2070 4.3973 4.3973 9.2575 9.2575 13.7715 13.7715 14.8634 14.8634 15.0442 15.0442 k = 0.5398-0.2198 0.4082 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5923 -39.5923 -39.5602 -39.5602 -18.5022 -18.5022 -18.3275 -18.3275 -18.3235 -18.3235 -5.6313 -5.6313 3.7707 3.7707 4.2411 4.2411 4.3891 4.3891 9.2040 9.2040 13.7415 13.7415 14.9159 14.9159 15.0580 15.0580 k = 0.5341-0.2296 0.4082 ( 4336 PWs) bands (ev): -46.3937 -46.3937 -39.5926 -39.5926 -39.5599 -39.5599 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6327 -5.6327 3.7665 3.7665 4.2716 4.2716 4.3820 4.3820 9.1564 9.1564 13.7150 13.7150 14.9632 14.9632 15.0703 15.0703 k = 0.5284-0.2395 0.4082 ( 4334 PWs) bands (ev): -46.3937 -46.3937 -39.5928 -39.5928 -39.5597 -39.5597 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6340 -5.6340 3.7629 3.7629 4.2981 4.2981 4.3760 4.3760 9.1153 9.1153 13.6924 13.6924 15.0044 15.0044 15.0808 15.0808 k = 0.5227-0.2493 0.4082 ( 4334 PWs) bands (ev): -46.3937 -46.3937 -39.5930 -39.5930 -39.5595 -39.5595 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6350 -5.6350 3.7600 3.7600 4.3203 4.3203 4.3712 4.3712 9.0811 9.0811 13.6737 13.6737 15.0389 15.0389 15.0898 15.0898 k = 0.5170-0.2592 0.4082 ( 4342 PWs) bands (ev): -46.3937 -46.3937 -39.5931 -39.5931 -39.5593 -39.5593 -18.5021 -18.5021 -18.3275 -18.3275 -18.3234 -18.3234 -5.6358 -5.6358 3.7577 3.7577 4.3377 4.3377 4.3677 4.3677 9.0541 9.0541 13.6592 13.6592 15.0659 15.0659 15.0972 15.0972 k = 0.5114-0.2690 0.4082 ( 4350 PWs) bands (ev): -46.3937 -46.3937 -39.5933 -39.5933 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6364 -5.6364 3.7561 3.7561 4.3497 4.3497 4.3658 4.3658 9.0345 9.0345 13.6487 13.6487 15.0844 15.0844 15.1037 15.1037 k = 0.5057-0.2788 0.4082 ( 4354 PWs) bands (ev): -46.3937 -46.3937 -39.5933 -39.5933 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6368 -5.6368 3.7552 3.7552 4.3555 4.3555 4.3661 4.3661 9.0227 9.0227 13.6424 13.6424 15.0941 15.0941 15.1091 15.1091 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -46.3937 -46.3937 -39.5934 -39.5934 -39.5592 -39.5592 -18.5021 -18.5021 -18.3275 -18.3275 -18.3233 -18.3233 -5.6369 -5.6369 3.7548 3.7548 4.3568 4.3568 4.3669 4.3669 9.0188 9.0188 13.6403 13.6403 15.0968 15.0968 15.1115 15.1115 Writing output data file NaLi2N.save init_run : 0.12s CPU 0.23s WALL ( 1 calls) electrons : 67.21s CPU 68.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 67.20s CPU 68.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 399 calls) cegterg : 58.42s CPU 59.20s WALL ( 402 calls) Called by sum_band: Called by *egterg: h_psi : 45.60s CPU 46.07s WALL ( 5487 calls) s_psi : 0.63s CPU 0.67s WALL ( 5487 calls) g_psi : 0.09s CPU 0.12s WALL ( 4686 calls) cdiaghg : 14.78s CPU 15.16s WALL ( 5085 calls) cegterg:over : 1.72s CPU 1.78s WALL ( 4686 calls) cegterg:upda : 1.48s CPU 1.43s WALL ( 4686 calls) cegterg:last : 0.85s CPU 0.94s WALL ( 1144 calls) cdiaghg:chol : 0.84s CPU 0.82s WALL ( 5085 calls) cdiaghg:inve : 0.30s CPU 0.32s WALL ( 5085 calls) cdiaghg:para : 0.95s CPU 0.95s WALL ( 10170 calls) Called by h_psi: h_psi:vloc : 43.74s CPU 44.20s WALL ( 5487 calls) h_psi:vnl : 1.78s CPU 1.81s WALL ( 5487 calls) add_vuspsi : 0.75s CPU 0.77s WALL ( 5487 calls) General routines calbec : 1.03s CPU 1.03s WALL ( 5487 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 41.68s CPU 42.09s WALL ( 395260 calls) davcio : 0.14s CPU 0.16s WALL ( 798 calls) Parallel routines fft_scatter : 13.25s CPU 13.49s WALL ( 395275 calls) PWSCF : 1m18.28s CPU 1m32.71s WALL This run was terminated on: 20:17:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=