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: ./NaLi2Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 65 18 2082 2082 304 Max 66 66 19 2085 2085 308 Sum 2347 2347 649 74969 74969 10969 bravais-lattice index = 14 lattice parameter (alat) = 9.0837 a.u. unit-cell volume = 530.0050 (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)= 9.083746 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 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= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031847 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031847 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031847 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031847 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031847 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031847 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031847 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031847 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031847 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031847 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031847 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031847 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031847 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031847 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031847 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031847 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031847 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031847 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031847 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031847 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031847 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031847 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031847 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031847 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031847 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031847 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031847 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031847 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031847 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031847 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031847 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031847 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031847 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031847 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031847 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031847 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031847 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031847 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031847 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031847 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031847 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031847 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031847 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031847 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031847 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031847 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031847 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031847 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031847 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031847 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031847 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031847 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031847 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031847 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031847 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031847 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031847 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031847 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031847 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031847 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031847 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031847 k( 73) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031847 k( 74) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031847 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031847 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031847 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031847 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031847 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031847 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031847 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031847 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031847 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031847 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031847 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031847 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031847 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031847 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031847 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031847 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031847 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031847 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031847 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031847 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031847 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031847 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031847 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031847 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031847 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031847 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031847 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031847 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031847 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031847 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031847 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031847 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031847 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031847 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031847 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031847 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031847 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031847 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031847 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031847 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031847 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031847 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031847 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031847 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031847 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031847 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031847 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031847 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031847 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031847 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031847 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031847 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031847 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031847 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031847 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031847 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031847 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031847 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031847 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031847 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031847 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031847 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031847 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031847 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031847 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031847 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031847 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031847 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031847 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031847 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031847 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031847 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031847 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031847 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031847 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031847 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031847 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031847 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031847 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031847 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031847 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031847 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031847 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031847 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031847 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031847 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031847 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031847 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031847 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031847 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031847 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031847 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031847 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031847 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031847 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031847 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031847 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031847 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031847 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031847 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031847 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031847 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031847 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031847 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031847 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031847 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031847 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031847 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031847 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031847 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031847 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031847 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031847 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031847 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031847 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031847 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031847 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031847 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031847 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031847 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031847 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031847 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031847 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031847 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031847 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031847 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031847 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031847 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031847 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031847 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031847 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031847 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031847 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031847 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031847 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031847 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031847 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031847 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031847 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031847 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031847 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031847 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031847 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031847 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031847 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031847 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031847 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031847 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031847 k( 232) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031847 k( 233) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031847 k( 234) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0031847 k( 235) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0031847 k( 236) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0031847 k( 237) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0031847 k( 238) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0031847 k( 239) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0031847 k( 240) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0031847 k( 241) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0031847 k( 242) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0031847 k( 243) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0031847 k( 244) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0031847 k( 245) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0031847 k( 246) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0031847 k( 247) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0031847 k( 248) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0031847 k( 249) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0031847 k( 250) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0031847 k( 251) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0031847 k( 252) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0031847 k( 253) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0031847 k( 254) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0031847 k( 255) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0031847 k( 256) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0031847 k( 257) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0031847 k( 258) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0031847 k( 259) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0031847 k( 260) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0031847 k( 261) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0031847 k( 262) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0031847 k( 263) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0031847 k( 264) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0031847 k( 265) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0031847 k( 266) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 268) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031847 k( 269) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031847 k( 270) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031847 k( 271) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031847 k( 272) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031847 k( 273) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031847 k( 274) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031847 k( 275) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031847 k( 276) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031847 k( 277) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031847 k( 278) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031847 k( 279) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031847 k( 280) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031847 k( 281) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031847 k( 282) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031847 k( 283) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031847 k( 284) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031847 k( 285) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031847 k( 286) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031847 k( 287) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031847 k( 288) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031847 k( 289) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031847 k( 290) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031847 k( 291) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031847 k( 292) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031847 k( 293) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031847 k( 294) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031847 k( 295) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031847 k( 296) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 297) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 298) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031847 k( 299) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031847 k( 300) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031847 k( 301) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031847 k( 302) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031847 k( 303) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031847 k( 304) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031847 k( 305) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031847 k( 306) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031847 k( 307) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031847 k( 308) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031847 k( 309) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031847 k( 310) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031847 k( 311) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031847 k( 312) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031847 k( 313) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031847 k( 314) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031847 k( 6) = ( 0.0531915 0.0000000 0.0531915), wk = 0.0031847 k( 7) = ( 0.0638298 -0.0000000 0.0638298), wk = 0.0031847 k( 8) = ( 0.0744681 -0.0000000 0.0744681), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0000000 0.0957447), wk = 0.0031847 k( 11) = ( 0.1063830 0.0000000 0.1063830), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031847 k( 13) = ( 0.1276596 -0.0000000 0.1276596), wk = 0.0031847 k( 14) = ( 0.1382979 -0.0000000 0.1382979), wk = 0.0031847 k( 15) = ( 0.1489362 -0.0000000 0.1489362), wk = 0.0031847 k( 16) = ( 0.1595745 -0.0000000 0.1595745), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031847 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031847 k( 19) = ( 0.1914894 -0.0000000 0.1914894), wk = 0.0031847 k( 20) = ( 0.2021277 -0.0000000 0.2021277), wk = 0.0031847 k( 21) = ( 0.2127660 0.0000000 0.2127660), wk = 0.0031847 k( 22) = ( 0.2234043 0.0000000 0.2234043), wk = 0.0031847 k( 23) = ( 0.2340425 -0.0000000 0.2340425), wk = 0.0031847 k( 24) = ( 0.2446809 0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 -0.0000000 0.2553191), wk = 0.0031847 k( 26) = ( 0.2659574 -0.0000000 0.2659574), wk = 0.0031847 k( 27) = ( 0.2765957 -0.0000000 0.2765957), wk = 0.0031847 k( 28) = ( 0.2872340 -0.0000000 0.2872340), wk = 0.0031847 k( 29) = ( 0.2978723 -0.0000000 0.2978723), wk = 0.0031847 k( 30) = ( 0.3085106 -0.0000000 0.3085106), wk = 0.0031847 k( 31) = ( 0.3191489 -0.0000000 0.3191489), wk = 0.0031847 k( 32) = ( 0.3297872 -0.0000000 0.3297872), wk = 0.0031847 k( 33) = ( 0.3404255 -0.0000000 0.3404255), wk = 0.0031847 k( 34) = ( 0.3510638 -0.0000000 0.3510638), wk = 0.0031847 k( 35) = ( 0.3617021 -0.0000000 0.3617021), wk = 0.0031847 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031847 k( 37) = ( 0.3829787 -0.0000000 0.3829787), wk = 0.0031847 k( 38) = ( 0.3936170 -0.0000000 0.3936170), wk = 0.0031847 k( 39) = ( 0.4042553 -0.0000000 0.4042553), wk = 0.0031847 k( 40) = ( 0.4148936 -0.0000000 0.4148936), wk = 0.0031847 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0031847 k( 42) = ( 0.4361702 0.0000000 0.4361702), wk = 0.0031847 k( 43) = ( 0.4468085 0.0000000 0.4468085), wk = 0.0031847 k( 44) = ( 0.4574468 0.0000000 0.4574468), wk = 0.0031847 k( 45) = ( 0.4680851 -0.0000000 0.4680851), wk = 0.0031847 k( 46) = ( 0.4787234 0.0000000 0.4787234), wk = 0.0031847 k( 47) = ( 0.4893617 0.0000000 0.4893617), wk = 0.0031847 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031847 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031847 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031847 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031847 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031847 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031847 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031847 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031847 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031847 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031847 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031847 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031847 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031847 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031847 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031847 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031847 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031847 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031847 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031847 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031847 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031847 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031847 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031847 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031847 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031847 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031847 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031847 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031847 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031847 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031847 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031847 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031847 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031847 k( 85) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0031847 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031847 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031847 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031847 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031847 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031847 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031847 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031847 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031847 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031847 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031847 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031847 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031847 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031847 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031847 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031847 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031847 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031847 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031847 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031847 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031847 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031847 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031847 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031847 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031847 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031847 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031847 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031847 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031847 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031847 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031847 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031847 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031847 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031847 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031847 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031847 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031847 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031847 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031847 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031847 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031847 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031847 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031847 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031847 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031847 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031847 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031847 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031847 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031847 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031847 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031847 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031847 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031847 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031847 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031847 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031847 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031847 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031847 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031847 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031847 k( 150) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0031847 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031847 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031847 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031847 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031847 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031847 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031847 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031847 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031847 k( 159) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031847 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031847 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031847 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031847 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031847 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031847 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031847 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031847 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031847 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031847 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031847 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031847 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031847 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031847 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031847 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031847 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031847 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031847 k( 177) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0031847 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031847 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031847 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031847 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031847 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031847 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031847 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031847 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031847 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031847 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031847 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031847 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031847 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031847 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031847 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031847 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031847 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031847 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031847 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031847 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031847 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031847 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031847 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031847 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031847 k( 204) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031847 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031847 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031847 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031847 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031847 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031847 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031847 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031847 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031847 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031847 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031847 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031847 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031847 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031847 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031847 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031847 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031847 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031847 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031847 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031847 k( 226) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031847 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031847 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031847 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031847 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031847 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031847 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 234) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0031847 k( 235) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0031847 k( 236) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0031847 k( 237) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0031847 k( 238) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0031847 k( 239) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0031847 k( 240) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0031847 k( 241) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0031847 k( 242) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0031847 k( 243) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0031847 k( 244) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0031847 k( 245) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0031847 k( 246) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0031847 k( 247) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0031847 k( 248) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0031847 k( 249) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0031847 k( 250) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0031847 k( 251) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0031847 k( 252) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0031847 k( 253) = ( 0.5000000 0.4015151 0.5984848), wk = 0.0031847 k( 254) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0031847 k( 255) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0031847 k( 256) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0031847 k( 257) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0031847 k( 258) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0031847 k( 259) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0031847 k( 260) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0031847 k( 261) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0031847 k( 262) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0031847 k( 263) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0031847 k( 264) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0031847 k( 265) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031847 k( 269) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031847 k( 270) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031847 k( 271) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031847 k( 272) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031847 k( 273) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031847 k( 274) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031847 k( 275) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031847 k( 276) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031847 k( 277) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031847 k( 278) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031847 k( 279) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031847 k( 280) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031847 k( 281) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031847 k( 282) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031847 k( 283) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031847 k( 284) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031847 k( 285) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031847 k( 286) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031847 k( 287) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031847 k( 288) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031847 k( 289) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031847 k( 290) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031847 k( 291) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0031847 k( 292) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031847 k( 293) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031847 k( 294) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031847 k( 295) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031847 k( 296) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 298) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031847 k( 299) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031847 k( 300) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031847 k( 301) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031847 k( 302) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031847 k( 303) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031847 k( 304) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031847 k( 305) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031847 k( 306) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031847 k( 307) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031847 k( 308) = ( 0.5441177 0.0882353 0.5441176), wk = 0.0031847 k( 309) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031847 k( 310) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031847 k( 311) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031847 k( 312) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031847 k( 313) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031847 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 Dense grid: 74969 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 532, 28) NL pseudopotentials 0.31 Mb ( 266, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 532, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 76, 2, 28) The potential is recalculated from file : ./NaLi2Sb.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 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.0 secs Computing kpt #: 16 total cpu time spent up to now is 6.3 secs Computing kpt #: 17 total cpu time spent up to now is 6.6 secs Computing kpt #: 18 total cpu time spent up to now is 6.9 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.9 secs Computing kpt #: 22 total cpu time spent up to now is 8.2 secs Computing kpt #: 23 total cpu time spent up to now is 8.5 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.2 secs Computing kpt #: 26 total cpu time spent up to now is 9.5 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.2 secs Computing kpt #: 29 total cpu time spent up to now is 10.5 secs Computing kpt #: 30 total cpu time spent up to now is 10.8 secs Computing kpt #: 31 total cpu time spent up to now is 11.2 secs Computing kpt #: 32 total cpu time spent up to now is 11.5 secs Computing kpt #: 33 total cpu time spent up to now is 11.9 secs Computing kpt #: 34 total cpu time spent up to now is 12.2 secs Computing kpt #: 35 total cpu time spent up to now is 12.6 secs Computing kpt #: 36 total cpu time spent up to now is 12.9 secs Computing kpt #: 37 total cpu time spent up to now is 13.3 secs Computing kpt #: 38 total cpu time spent up to now is 13.6 secs Computing kpt #: 39 total cpu time spent up to now is 14.0 secs Computing kpt #: 40 total cpu time spent up to now is 14.3 secs Computing kpt #: 41 total cpu time spent up to now is 14.7 secs Computing kpt #: 42 total cpu time spent up to now is 15.1 secs Computing kpt #: 43 total cpu time spent up to now is 15.4 secs Computing kpt #: 44 total cpu time spent up to now is 15.8 secs Computing kpt #: 45 total cpu time spent up to now is 16.2 secs Computing kpt #: 46 total cpu time spent up to now is 16.6 secs Computing kpt #: 47 total cpu time spent up to now is 16.9 secs Computing kpt #: 48 total cpu time spent up to now is 17.3 secs Computing kpt #: 49 total cpu time spent up to now is 17.7 secs Computing kpt #: 50 total cpu time spent up to now is 18.1 secs Computing kpt #: 51 total cpu time spent up to now is 18.5 secs Computing kpt #: 52 total cpu time spent up to now is 18.9 secs Computing kpt #: 53 total cpu time spent up to now is 19.3 secs Computing kpt #: 54 total cpu time spent up to now is 19.7 secs Computing kpt #: 55 total cpu time spent up to now is 20.1 secs Computing kpt #: 56 total cpu time spent up to now is 20.5 secs Computing kpt #: 57 total cpu time spent up to now is 20.8 secs Computing kpt #: 58 total cpu time spent up to now is 21.1 secs Computing kpt #: 59 total cpu time spent up to now is 21.4 secs Computing kpt #: 60 total cpu time spent up to now is 21.7 secs Computing kpt #: 61 total cpu time spent up to now is 22.0 secs Computing kpt #: 62 total cpu time spent up to now is 22.4 secs Computing kpt #: 63 total cpu time spent up to now is 22.7 secs Computing kpt #: 64 total cpu time spent up to now is 23.0 secs Computing kpt #: 65 total cpu time spent up to now is 23.3 secs Computing kpt #: 66 total cpu time spent up to now is 23.6 secs Computing kpt #: 67 total cpu time spent up to now is 23.9 secs Computing kpt #: 68 total cpu time spent up to now is 24.1 secs Computing kpt #: 69 total cpu time spent up to now is 24.4 secs Computing kpt #: 70 total cpu time spent up to now is 24.7 secs Computing kpt #: 71 total cpu time spent up to now is 25.0 secs Computing kpt #: 72 total cpu time spent up to now is 25.3 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 25.9 secs Computing kpt #: 75 total cpu time spent up to now is 26.2 secs Computing kpt #: 76 total cpu time spent up to now is 26.5 secs Computing kpt #: 77 total cpu time spent up to now is 26.7 secs Computing kpt #: 78 total cpu time spent up to now is 27.0 secs Computing kpt #: 79 total cpu time spent up to now is 27.3 secs Computing kpt #: 80 total cpu time spent up to now is 27.6 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.2 secs Computing kpt #: 83 total cpu time spent up to now is 28.6 secs Computing kpt #: 84 total cpu time spent up to now is 28.9 secs Computing kpt #: 85 total cpu time spent up to now is 29.2 secs Computing kpt #: 86 total cpu time spent up to now is 29.5 secs Computing kpt #: 87 total cpu time spent up to now is 29.9 secs Computing kpt #: 88 total cpu time spent up to now is 30.2 secs Computing kpt #: 89 total cpu time spent up to now is 30.6 secs Computing kpt #: 90 total cpu time spent up to now is 30.9 secs Computing kpt #: 91 total cpu time spent up to now is 31.2 secs Computing kpt #: 92 total cpu time spent up to now is 31.6 secs Computing kpt #: 93 total cpu time spent up to now is 31.9 secs Computing kpt #: 94 total cpu time spent up to now is 32.2 secs Computing kpt #: 95 total cpu time spent up to now is 32.6 secs Computing kpt #: 96 total cpu time spent up to now is 32.9 secs Computing kpt #: 97 total cpu time spent up to now is 33.2 secs Computing kpt #: 98 total cpu time spent up to now is 33.6 secs Computing kpt #: 99 total cpu time spent up to now is 33.9 secs Computing kpt #: 100 total cpu time spent up to now is 34.3 secs Computing kpt #: 101 total cpu time spent up to now is 34.6 secs Computing kpt #: 102 total cpu time spent up to now is 35.0 secs Computing kpt #: 103 total cpu time spent up to now is 35.4 secs Computing kpt #: 104 total cpu time spent up to now is 35.7 secs Computing kpt #: 105 total cpu time spent up to now is 36.1 secs Computing kpt #: 106 total cpu time spent up to now is 36.4 secs Computing kpt #: 107 total cpu time spent up to now is 36.8 secs Computing kpt #: 108 total cpu time spent up to now is 37.1 secs Computing kpt #: 109 total cpu time spent up to now is 37.5 secs Computing kpt #: 110 total cpu time spent up to now is 37.9 secs Computing kpt #: 111 total cpu time spent up to now is 38.2 secs Computing kpt #: 112 total cpu time spent up to now is 38.6 secs Computing kpt #: 113 total cpu time spent up to now is 38.9 secs Computing kpt #: 114 total cpu time spent up to now is 39.3 secs Computing kpt #: 115 total cpu time spent up to now is 39.6 secs Computing kpt #: 116 total cpu time spent up to now is 40.0 secs Computing kpt #: 117 total cpu time spent up to now is 40.3 secs Computing kpt #: 118 total cpu time spent up to now is 40.7 secs Computing kpt #: 119 total cpu time spent up to now is 41.0 secs Computing kpt #: 120 total cpu time spent up to now is 41.4 secs Computing kpt #: 121 total cpu time spent up to now is 41.7 secs Computing kpt #: 122 total cpu time spent up to now is 42.0 secs Computing kpt #: 123 total cpu time spent up to now is 42.3 secs Computing kpt #: 124 total cpu time spent up to now is 42.6 secs Computing kpt #: 125 total cpu time spent up to now is 42.9 secs Computing kpt #: 126 total cpu time spent up to now is 43.3 secs Computing kpt #: 127 total cpu time spent up to now is 43.6 secs Computing kpt #: 128 total cpu time spent up to now is 43.9 secs Computing kpt #: 129 total cpu time spent up to now is 44.2 secs Computing kpt #: 130 total cpu time spent up to now is 44.5 secs Computing kpt #: 131 total cpu time spent up to now is 44.8 secs Computing kpt #: 132 total cpu time spent up to now is 45.0 secs Computing kpt #: 133 total cpu time spent up to now is 45.3 secs Computing kpt #: 134 total cpu time spent up to now is 45.6 secs Computing kpt #: 135 total cpu time spent up to now is 45.9 secs Computing kpt #: 136 total cpu time spent up to now is 46.2 secs Computing kpt #: 137 total cpu time spent up to now is 46.5 secs Computing kpt #: 138 total cpu time spent up to now is 46.7 secs Computing kpt #: 139 total cpu time spent up to now is 47.0 secs Computing kpt #: 140 total cpu time spent up to now is 47.3 secs Computing kpt #: 141 total cpu time spent up to now is 47.5 secs Computing kpt #: 142 total cpu time spent up to now is 47.8 secs Computing kpt #: 143 total cpu time spent up to now is 48.1 secs Computing kpt #: 144 total cpu time spent up to now is 48.3 secs Computing kpt #: 145 total cpu time spent up to now is 48.6 secs Computing kpt #: 146 total cpu time spent up to now is 48.9 secs Computing kpt #: 147 total cpu time spent up to now is 49.1 secs Computing kpt #: 148 total cpu time spent up to now is 49.4 secs Computing kpt #: 149 total cpu time spent up to now is 49.7 secs Computing kpt #: 150 total cpu time spent up to now is 50.0 secs Computing kpt #: 151 total cpu time spent up to now is 50.2 secs Computing kpt #: 152 total cpu time spent up to now is 50.5 secs Computing kpt #: 153 total cpu time spent up to now is 50.8 secs Computing kpt #: 154 total cpu time spent up to now is 51.1 secs Computing kpt #: 155 total cpu time spent up to now is 51.4 secs Computing kpt #: 156 total cpu time spent up to now is 51.7 secs Computing kpt #: 157 total cpu time spent up to now is 52.0 secs Computing kpt #: 158 total cpu time spent up to now is 52.3 secs Computing kpt #: 159 total cpu time spent up to now is 52.6 secs Computing kpt #: 160 total cpu time spent up to now is 52.9 secs Computing kpt #: 161 total cpu time spent up to now is 53.3 secs Computing kpt #: 162 total cpu time spent up to now is 53.6 secs Computing kpt #: 163 total cpu time spent up to now is 53.9 secs Computing kpt #: 164 total cpu time spent up to now is 54.3 secs Computing kpt #: 165 total cpu time spent up to now is 54.6 secs Computing kpt #: 166 total cpu time spent up to now is 54.9 secs Computing kpt #: 167 total cpu time spent up to now is 55.3 secs Computing kpt #: 168 total cpu time spent up to now is 55.6 secs Computing kpt #: 169 total cpu time spent up to now is 55.9 secs Computing kpt #: 170 total cpu time spent up to now is 56.2 secs Computing kpt #: 171 total cpu time spent up to now is 56.6 secs Computing kpt #: 172 total cpu time spent up to now is 56.9 secs Computing kpt #: 173 total cpu time spent up to now is 57.2 secs Computing kpt #: 174 total cpu time spent up to now is 57.5 secs Computing kpt #: 175 total cpu time spent up to now is 57.8 secs Computing kpt #: 176 total cpu time spent up to now is 58.1 secs Computing kpt #: 177 total cpu time spent up to now is 58.5 secs Computing kpt #: 178 total cpu time spent up to now is 58.8 secs Computing kpt #: 179 total cpu time spent up to now is 59.1 secs Computing kpt #: 180 total cpu time spent up to now is 59.4 secs Computing kpt #: 181 total cpu time spent up to now is 59.7 secs Computing kpt #: 182 total cpu time spent up to now is 60.0 secs Computing kpt #: 183 total cpu time spent up to now is 60.3 secs Computing kpt #: 184 total cpu time spent up to now is 60.6 secs Computing kpt #: 185 total cpu time spent up to now is 60.9 secs Computing kpt #: 186 total cpu time spent up to now is 61.2 secs Computing kpt #: 187 total cpu time spent up to now is 61.5 secs Computing kpt #: 188 total cpu time spent up to now is 61.8 secs Computing kpt #: 189 total cpu time spent up to now is 62.1 secs Computing kpt #: 190 total cpu time spent up to now is 62.4 secs Computing kpt #: 191 total cpu time spent up to now is 62.7 secs Computing kpt #: 192 total cpu time spent up to now is 63.0 secs Computing kpt #: 193 total cpu time spent up to now is 63.3 secs Computing kpt #: 194 total cpu time spent up to now is 63.6 secs Computing kpt #: 195 total cpu time spent up to now is 64.0 secs Computing kpt #: 196 total cpu time spent up to now is 64.3 secs Computing kpt #: 197 total cpu time spent up to now is 64.7 secs Computing kpt #: 198 total cpu time spent up to now is 65.0 secs Computing kpt #: 199 total cpu time spent up to now is 65.3 secs Computing kpt #: 200 total cpu time spent up to now is 65.7 secs Computing kpt #: 201 total cpu time spent up to now is 66.0 secs Computing kpt #: 202 total cpu time spent up to now is 66.3 secs Computing kpt #: 203 total cpu time spent up to now is 66.6 secs Computing kpt #: 204 total cpu time spent up to now is 67.0 secs Computing kpt #: 205 total cpu time spent up to now is 67.3 secs Computing kpt #: 206 total cpu time spent up to now is 67.7 secs Computing kpt #: 207 total cpu time spent up to now is 68.0 secs Computing kpt #: 208 total cpu time spent up to now is 68.3 secs Computing kpt #: 209 total cpu time spent up to now is 68.7 secs Computing kpt #: 210 total cpu time spent up to now is 69.0 secs Computing kpt #: 211 total cpu time spent up to now is 69.3 secs Computing kpt #: 212 total cpu time spent up to now is 69.7 secs Computing kpt #: 213 total cpu time spent up to now is 70.0 secs Computing kpt #: 214 total cpu time spent up to now is 70.3 secs Computing kpt #: 215 total cpu time spent up to now is 70.7 secs Computing kpt #: 216 total cpu time spent up to now is 71.0 secs Computing kpt #: 217 total cpu time spent up to now is 71.4 secs Computing kpt #: 218 total cpu time spent up to now is 71.7 secs Computing kpt #: 219 total cpu time spent up to now is 72.0 secs Computing kpt #: 220 total cpu time spent up to now is 72.4 secs Computing kpt #: 221 total cpu time spent up to now is 72.7 secs Computing kpt #: 222 total cpu time spent up to now is 73.0 secs Computing kpt #: 223 total cpu time spent up to now is 73.3 secs Computing kpt #: 224 total cpu time spent up to now is 73.6 secs Computing kpt #: 225 total cpu time spent up to now is 73.9 secs Computing kpt #: 226 total cpu time spent up to now is 74.2 secs Computing kpt #: 227 total cpu time spent up to now is 74.5 secs Computing kpt #: 228 total cpu time spent up to now is 74.8 secs Computing kpt #: 229 total cpu time spent up to now is 75.1 secs Computing kpt #: 230 total cpu time spent up to now is 75.4 secs Computing kpt #: 231 total cpu time spent up to now is 75.7 secs Computing kpt #: 232 total cpu time spent up to now is 76.0 secs Computing kpt #: 233 total cpu time spent up to now is 76.3 secs Computing kpt #: 234 total cpu time spent up to now is 76.6 secs Computing kpt #: 235 total cpu time spent up to now is 76.9 secs Computing kpt #: 236 total cpu time spent up to now is 77.2 secs Computing kpt #: 237 total cpu time spent up to now is 77.5 secs Computing kpt #: 238 total cpu time spent up to now is 77.8 secs Computing kpt #: 239 total cpu time spent up to now is 78.1 secs Computing kpt #: 240 total cpu time spent up to now is 78.4 secs Computing kpt #: 241 total cpu time spent up to now is 78.7 secs Computing kpt #: 242 total cpu time spent up to now is 79.0 secs Computing kpt #: 243 total cpu time spent up to now is 79.3 secs Computing kpt #: 244 total cpu time spent up to now is 79.7 secs Computing kpt #: 245 total cpu time spent up to now is 80.0 secs Computing kpt #: 246 total cpu time spent up to now is 80.4 secs Computing kpt #: 247 total cpu time spent up to now is 80.7 secs Computing kpt #: 248 total cpu time spent up to now is 81.1 secs Computing kpt #: 249 total cpu time spent up to now is 81.4 secs Computing kpt #: 250 total cpu time spent up to now is 81.8 secs Computing kpt #: 251 total cpu time spent up to now is 82.1 secs Computing kpt #: 252 total cpu time spent up to now is 82.5 secs Computing kpt #: 253 total cpu time spent up to now is 82.8 secs Computing kpt #: 254 total cpu time spent up to now is 83.2 secs Computing kpt #: 255 total cpu time spent up to now is 83.5 secs Computing kpt #: 256 total cpu time spent up to now is 83.8 secs Computing kpt #: 257 total cpu time spent up to now is 84.1 secs Computing kpt #: 258 total cpu time spent up to now is 84.5 secs Computing kpt #: 259 total cpu time spent up to now is 84.8 secs Computing kpt #: 260 total cpu time spent up to now is 85.1 secs Computing kpt #: 261 total cpu time spent up to now is 85.4 secs Computing kpt #: 262 total cpu time spent up to now is 85.7 secs Computing kpt #: 263 total cpu time spent up to now is 86.0 secs Computing kpt #: 264 total cpu time spent up to now is 86.3 secs Computing kpt #: 265 total cpu time spent up to now is 86.6 secs Computing kpt #: 266 total cpu time spent up to now is 86.9 secs Computing kpt #: 267 total cpu time spent up to now is 87.2 secs Computing kpt #: 268 total cpu time spent up to now is 87.5 secs Computing kpt #: 269 total cpu time spent up to now is 87.8 secs Computing kpt #: 270 total cpu time spent up to now is 88.1 secs Computing kpt #: 271 total cpu time spent up to now is 88.4 secs Computing kpt #: 272 total cpu time spent up to now is 88.8 secs Computing kpt #: 273 total cpu time spent up to now is 89.1 secs Computing kpt #: 274 total cpu time spent up to now is 89.4 secs Computing kpt #: 275 total cpu time spent up to now is 89.7 secs Computing kpt #: 276 total cpu time spent up to now is 90.0 secs Computing kpt #: 277 total cpu time spent up to now is 90.3 secs Computing kpt #: 278 total cpu time spent up to now is 90.7 secs Computing kpt #: 279 total cpu time spent up to now is 91.0 secs Computing kpt #: 280 total cpu time spent up to now is 91.3 secs Computing kpt #: 281 total cpu time spent up to now is 91.7 secs Computing kpt #: 282 total cpu time spent up to now is 92.0 secs Computing kpt #: 283 total cpu time spent up to now is 92.3 secs Computing kpt #: 284 total cpu time spent up to now is 92.7 secs Computing kpt #: 285 total cpu time spent up to now is 93.0 secs Computing kpt #: 286 total cpu time spent up to now is 93.3 secs Computing kpt #: 287 total cpu time spent up to now is 93.7 secs Computing kpt #: 288 total cpu time spent up to now is 94.0 secs Computing kpt #: 289 total cpu time spent up to now is 94.3 secs Computing kpt #: 290 total cpu time spent up to now is 94.7 secs Computing kpt #: 291 total cpu time spent up to now is 95.0 secs Computing kpt #: 292 total cpu time spent up to now is 95.3 secs Computing kpt #: 293 total cpu time spent up to now is 95.7 secs Computing kpt #: 294 total cpu time spent up to now is 96.0 secs Computing kpt #: 295 total cpu time spent up to now is 96.3 secs Computing kpt #: 296 total cpu time spent up to now is 96.7 secs Computing kpt #: 297 total cpu time spent up to now is 97.0 secs Computing kpt #: 298 total cpu time spent up to now is 97.3 secs Computing kpt #: 299 total cpu time spent up to now is 97.7 secs Computing kpt #: 300 total cpu time spent up to now is 98.0 secs Computing kpt #: 301 total cpu time spent up to now is 98.3 secs Computing kpt #: 302 total cpu time spent up to now is 98.7 secs Computing kpt #: 303 total cpu time spent up to now is 99.0 secs Computing kpt #: 304 total cpu time spent up to now is 99.4 secs Computing kpt #: 305 total cpu time spent up to now is 99.7 secs Computing kpt #: 306 total cpu time spent up to now is 100.1 secs Computing kpt #: 307 total cpu time spent up to now is 100.5 secs Computing kpt #: 308 total cpu time spent up to now is 100.8 secs Computing kpt #: 309 total cpu time spent up to now is 101.1 secs Computing kpt #: 310 total cpu time spent up to now is 101.5 secs Computing kpt #: 311 total cpu time spent up to now is 101.9 secs Computing kpt #: 312 total cpu time spent up to now is 102.3 secs Computing kpt #: 313 total cpu time spent up to now is 102.7 secs Computing kpt #: 314 total cpu time spent up to now is 103.1 secs ethr = 5.00E-08, avg # of iterations = 15.4 total cpu time spent up to now is 103.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8080 -4.8080 3.7663 3.7663 4.3977 4.3977 4.3977 4.3977 5.9098 5.9098 6.8285 6.8285 6.8285 6.8285 6.8447 6.8447 k = 0.0106-0.0061 0.0087 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8073 -4.8073 3.7614 3.7614 4.3884 4.3884 4.3929 4.3929 5.9207 5.9207 6.8301 6.8301 6.8342 6.8342 6.8496 6.8496 k = 0.0213-0.0123 0.0174 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8050 -4.8050 3.7468 3.7468 4.3615 4.3615 4.3786 4.3786 5.9524 5.9524 6.8316 6.8316 6.8513 6.8513 6.8674 6.8674 k = 0.0319-0.0184 0.0261 ( 9385 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8013 -4.8013 3.7228 3.7228 4.3193 4.3193 4.3552 4.3552 6.0025 6.0025 6.8317 6.8317 6.8794 6.8794 6.8990 6.8990 k = 0.0426-0.0246 0.0347 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1560 -42.1560 -20.3075 -20.3075 -20.1293 -20.1293 -20.1293 -20.1293 -4.7960 -4.7960 3.6898 3.6898 4.2648 4.2648 4.3236 4.3236 6.0676 6.0676 6.8309 6.8309 6.9181 6.9181 6.9429 6.9429 k = 0.0532-0.0307 0.0434 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1560 -42.1560 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7893 -4.7893 3.6483 3.6483 4.2012 4.2012 4.2847 4.2847 6.1442 6.1442 6.8298 6.8298 6.9667 6.9667 6.9980 6.9980 k = 0.0638-0.0369 0.0521 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1294 -20.1294 -20.1294 -20.1294 -4.7811 -4.7811 3.5990 3.5990 4.1314 4.1314 4.2394 4.2394 6.2290 6.2290 6.8282 6.8282 7.0244 7.0244 7.0629 7.0629 k = 0.0745-0.0430 0.0608 ( 9373 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1294 -20.1294 -20.1294 -20.1294 -4.7715 -4.7715 3.5424 3.5424 4.0576 4.0576 4.1888 4.1888 6.3188 6.3188 6.8264 6.8264 7.0905 7.0905 7.1367 7.1367 k = 0.0851-0.0491 0.0695 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1561 -42.1561 -20.3075 -20.3075 -20.1294 -20.1294 -20.1294 -20.1294 -4.7605 -4.7605 3.4795 3.4795 3.9816 3.9816 4.1339 4.1339 6.4106 6.4106 6.8242 6.8242 7.1641 7.1641 7.2182 7.2182 k = 0.0957-0.0553 0.0782 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1561 -42.1561 -20.3076 -20.3076 -20.1295 -20.1295 -20.1294 -20.1294 -4.7481 -4.7481 3.4109 3.4109 3.9047 3.9047 4.0754 4.0754 6.5015 6.5015 6.8218 6.8218 7.2445 7.2445 7.3065 7.3065 k = 0.1064-0.0614 0.0869 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1562 -42.1562 -20.3076 -20.3076 -20.1295 -20.1295 -20.1294 -20.1294 -4.7344 -4.7344 3.3375 3.3375 3.8279 3.8279 4.0143 4.0143 6.5882 6.5882 6.8192 6.8192 7.3306 7.3306 7.4007 7.4007 k = 0.1170-0.0676 0.0955 ( 9373 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1562 -42.1562 -20.3076 -20.3076 -20.1296 -20.1296 -20.1295 -20.1295 -4.7194 -4.7194 3.2602 3.2602 3.7517 3.7517 3.9513 3.9513 6.6672 6.6672 6.8163 6.8163 7.4217 7.4217 7.4999 7.4999 k = 0.1277-0.0737 0.1042 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1562 -42.1562 -20.3077 -20.3077 -20.1296 -20.1296 -20.1295 -20.1295 -4.7031 -4.7031 3.1796 3.1796 3.6765 3.6765 3.8869 3.8869 6.7344 6.7344 6.8132 6.8132 7.5169 7.5169 7.6035 7.6035 k = 0.1383-0.0798 0.1129 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1563 -42.1563 -20.3077 -20.3077 -20.1297 -20.1297 -20.1295 -20.1295 -4.6856 -4.6856 3.0967 3.0967 3.6027 3.6027 3.8217 3.8217 6.7855 6.7855 6.8100 6.8100 7.6154 7.6154 7.7109 7.7109 k = 0.1489-0.0860 0.1216 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1563 -42.1563 -20.3077 -20.3077 -20.1297 -20.1297 -20.1296 -20.1296 -4.6669 -4.6669 3.0121 3.0121 3.5303 3.5303 3.7562 3.7562 6.8065 6.8065 6.8164 6.8164 7.7166 7.7166 7.8213 7.8213 k = 0.1596-0.0921 0.1303 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1564 -42.1564 -20.3078 -20.3078 -20.1298 -20.1298 -20.1296 -20.1296 -4.6471 -4.6471 2.9264 2.9264 3.4595 3.4595 3.6907 3.6907 6.8029 6.8029 6.8241 6.8241 7.8199 7.8199 7.9344 7.9344 k = 0.1702-0.0983 0.1390 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1610 -42.1610 -42.1564 -42.1564 -20.3078 -20.3078 -20.1298 -20.1298 -20.1296 -20.1296 -4.6263 -4.6263 2.8402 2.8402 3.3903 3.3903 3.6255 3.6255 6.7992 6.7992 6.8080 6.8080 7.9251 7.9251 8.0497 8.0497 k = 0.1809-0.1044 0.1477 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1609 -42.1609 -42.1565 -42.1565 -20.3079 -20.3079 -20.1299 -20.1299 -20.1297 -20.1297 -4.6045 -4.6045 2.7540 2.7540 3.3227 3.3227 3.5610 3.5610 6.7698 6.7698 6.7953 6.7953 8.0320 8.0320 8.1667 8.1667 k = 0.1915-0.1106 0.1564 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1609 -42.1609 -42.1565 -42.1565 -20.3079 -20.3079 -20.1299 -20.1299 -20.1297 -20.1297 -4.5818 -4.5818 2.6682 2.6682 3.2568 3.2568 3.4974 3.4974 6.7130 6.7130 6.7914 6.7914 8.1407 8.1407 8.2852 8.2852 k = 0.2021-0.1167 0.1650 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3080 -20.3080 -20.1300 -20.1300 -20.1297 -20.1297 -4.5583 -4.5583 2.5832 2.5832 3.1928 3.1928 3.4349 3.4349 6.6416 6.6416 6.7873 6.7873 8.2512 8.2512 8.4049 8.4049 k = 0.2128-0.1228 0.1737 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3080 -20.3080 -20.1301 -20.1301 -20.1298 -20.1298 -4.5340 -4.5340 2.4992 2.4992 3.1305 3.1305 3.3737 3.3737 6.5596 6.5596 6.7833 6.7833 8.3633 8.3633 8.5254 8.5254 k = 0.2234-0.1290 0.1824 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1607 -42.1607 -42.1567 -42.1567 -20.3081 -20.3081 -20.1301 -20.1301 -20.1298 -20.1298 -4.5091 -4.5091 2.4165 2.4165 3.0700 3.0700 3.3140 3.3140 6.4705 6.4705 6.7791 6.7791 8.4770 8.4770 8.6465 8.6465 k = 0.2340-0.1351 0.1911 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1606 -42.1606 -42.1568 -42.1568 -20.3081 -20.3081 -20.1302 -20.1302 -20.1299 -20.1299 -4.4836 -4.4836 2.3354 2.3354 3.0115 3.0115 3.2558 3.2558 6.3767 6.3767 6.7750 6.7750 8.5919 8.5919 8.7680 8.7680 k = 0.2447-0.1413 0.1998 ( 9397 PWs) bands (ev): -48.2482 -48.2482 -42.1606 -42.1606 -42.1568 -42.1568 -20.3082 -20.3082 -20.1303 -20.1303 -20.1299 -20.1299 -4.4577 -4.4577 2.2561 2.2561 2.9549 2.9549 3.1993 3.1993 6.2805 6.2805 6.7708 6.7708 8.7078 8.7078 8.8898 8.8898 k = 0.2553-0.1474 0.2085 ( 9393 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1569 -42.1569 -20.3082 -20.3082 -20.1303 -20.1303 -20.1300 -20.1300 -4.4314 -4.4314 2.1787 2.1787 2.9003 2.9003 3.1447 3.1447 6.1833 6.1833 6.7667 6.7667 8.8246 8.8246 9.0118 9.0118 k = 0.2660-0.1536 0.2172 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1569 -42.1569 -20.3083 -20.3083 -20.1304 -20.1304 -20.1300 -20.1300 -4.4048 -4.4048 2.1034 2.1034 2.8477 2.8477 3.0919 3.0919 6.0864 6.0864 6.7626 6.7626 8.9421 8.9421 9.1338 9.1338 k = 0.2766-0.1597 0.2258 ( 9385 PWs) bands (ev): -48.2482 -48.2482 -42.1604 -42.1604 -42.1570 -42.1570 -20.3083 -20.3083 -20.1305 -20.1305 -20.1300 -20.1300 -4.3781 -4.3781 2.0303 2.0303 2.7972 2.7972 3.0410 3.0410 5.9906 5.9906 6.7586 6.7586 9.0601 9.0601 9.2559 9.2559 k = 0.2872-0.1658 0.2345 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1603 -42.1603 -42.1570 -42.1570 -20.3084 -20.3084 -20.1305 -20.1305 -20.1301 -20.1301 -4.3513 -4.3513 1.9596 1.9596 2.7488 2.7488 2.9923 2.9923 5.8967 5.8967 6.7546 6.7546 9.1785 9.1785 9.3779 9.3779 k = 0.2979-0.1720 0.2432 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1603 -42.1603 -42.1571 -42.1571 -20.3084 -20.3084 -20.1306 -20.1306 -20.1301 -20.1301 -4.3247 -4.3247 1.8915 1.8915 2.7025 2.7025 2.9456 2.9456 5.8052 5.8052 6.7507 6.7507 9.2972 9.2972 9.4999 9.4999 k = 0.3085-0.1781 0.2519 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1602 -42.1602 -42.1572 -42.1572 -20.3085 -20.3085 -20.1307 -20.1307 -20.1302 -20.1302 -4.2983 -4.2983 1.8259 1.8259 2.6585 2.6585 2.9010 2.9010 5.7167 5.7167 6.7470 6.7470 9.4162 9.4162 9.6219 9.6219 k = 0.3191-0.1843 0.2606 ( 9345 PWs) bands (ev): -48.2482 -48.2482 -42.1602 -42.1602 -42.1572 -42.1572 -20.3085 -20.3085 -20.1307 -20.1307 -20.1302 -20.1302 -4.2722 -4.2722 1.7631 1.7631 2.6166 2.6166 2.8587 2.8587 5.6315 5.6315 6.7433 6.7433 9.5355 9.5355 9.7439 9.7439 k = 0.3298-0.1904 0.2693 ( 9341 PWs) bands (ev): -48.2482 -48.2482 -42.1601 -42.1601 -42.1572 -42.1572 -20.3086 -20.3086 -20.1308 -20.1308 -20.1302 -20.1302 -4.2466 -4.2466 1.7032 1.7032 2.5770 2.5770 2.8186 2.8186 5.5499 5.5499 6.7398 6.7398 9.6550 9.6550 9.8660 9.8660 k = 0.3404-0.1965 0.2780 ( 9341 PWs) bands (ev): -48.2482 -48.2482 -42.1600 -42.1600 -42.1573 -42.1573 -20.3086 -20.3086 -20.1309 -20.1309 -20.1303 -20.1303 -4.2216 -4.2216 1.6462 1.6462 2.5397 2.5397 2.7808 2.7808 5.4722 5.4722 6.7364 6.7364 9.7747 9.7747 9.9883 9.9883 k = 0.3511-0.2027 0.2866 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1600 -42.1600 -42.1574 -42.1574 -20.3087 -20.3087 -20.1309 -20.1309 -20.1303 -20.1303 -4.1974 -4.1974 1.5922 1.5922 2.5047 2.5047 2.7453 2.7453 5.3986 5.3986 6.7332 6.7332 9.8946 9.8946 10.1107 10.1107 k = 0.3617-0.2088 0.2953 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1599 -42.1599 -42.1574 -42.1574 -20.3087 -20.3087 -20.1310 -20.1310 -20.1303 -20.1303 -4.1741 -4.1741 1.5415 1.5415 2.4720 2.4720 2.7121 2.7121 5.3294 5.3294 6.7301 6.7301 10.0147 10.0147 10.2334 10.2334 k = 0.3723-0.2150 0.3040 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1599 -42.1599 -42.1574 -42.1574 -20.3087 -20.3087 -20.1310 -20.1310 -20.1304 -20.1304 -4.1518 -4.1518 1.4940 1.4940 2.4417 2.4417 2.6813 2.6813 5.2646 5.2646 6.7272 6.7272 10.1349 10.1349 10.3564 10.3564 k = 0.3830-0.2211 0.3127 ( 9356 PWs) bands (ev): -48.2482 -48.2482 -42.1599 -42.1599 -42.1575 -42.1575 -20.3088 -20.3088 -20.1311 -20.1311 -20.1304 -20.1304 -4.1307 -4.1307 1.4499 1.4499 2.4137 2.4137 2.6529 2.6529 5.2046 5.2046 6.7246 6.7246 10.2553 10.2553 10.4797 10.4797 k = 0.3936-0.2273 0.3214 ( 9332 PWs) bands (ev): -48.2482 -48.2482 -42.1598 -42.1598 -42.1575 -42.1575 -20.3088 -20.3088 -20.1311 -20.1311 -20.1304 -20.1304 -4.1109 -4.1109 1.4092 1.4092 2.3881 2.3881 2.6269 2.6269 5.1493 5.1493 6.7221 6.7221 10.3756 10.3756 10.6035 10.6035 k = 0.4043-0.2334 0.3301 ( 9336 PWs) bands (ev): -48.2482 -48.2482 -42.1598 -42.1598 -42.1575 -42.1575 -20.3088 -20.3088 -20.1311 -20.1311 -20.1304 -20.1304 -4.0926 -4.0926 1.3721 1.3721 2.3649 2.3649 2.6033 2.6033 5.0990 5.0990 6.7198 6.7198 10.4956 10.4956 10.7276 10.7276 k = 0.4149-0.2395 0.3388 ( 9340 PWs) bands (ev): -48.2482 -48.2482 -42.1597 -42.1597 -42.1576 -42.1576 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0758 -4.0758 1.3386 1.3386 2.3441 2.3441 2.5822 2.5822 5.0536 5.0536 6.7178 6.7178 10.6152 10.6152 10.8520 10.8520 k = 0.4255-0.2457 0.3474 ( 9356 PWs) bands (ev): -48.2482 -48.2482 -42.1597 -42.1597 -42.1576 -42.1576 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0606 -4.0606 1.3089 1.3089 2.3258 2.3258 2.5635 2.5635 5.0134 5.0134 6.7159 6.7159 10.7339 10.7339 10.9767 10.9767 k = 0.4362-0.2518 0.3561 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1597 -42.1597 -42.1576 -42.1576 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0473 -4.0473 1.2829 1.2829 2.3098 2.3098 2.5473 2.5473 4.9784 4.9784 6.7143 6.7143 10.8508 10.8508 11.1014 11.1014 k = 0.4468-0.2580 0.3648 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1597 -42.1597 -42.1577 -42.1577 -20.3089 -20.3089 -20.1313 -20.1313 -20.1305 -20.1305 -4.0358 -4.0358 1.2608 1.2608 2.2963 2.2963 2.5336 2.5336 4.9487 4.9487 6.7130 6.7130 10.9650 10.9650 11.2258 11.2258 k = 0.4574-0.2641 0.3735 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1597 -42.1597 -42.1577 -42.1577 -20.3089 -20.3089 -20.1313 -20.1313 -20.1305 -20.1305 -4.0263 -4.0263 1.2427 1.2427 2.2853 2.2853 2.5224 2.5224 4.9243 4.9243 6.7119 6.7119 11.0742 11.0742 11.3489 11.3489 k = 0.4681-0.2702 0.3822 ( 9336 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1305 -20.1305 -4.0188 -4.0188 1.2285 1.2285 2.2766 2.2766 2.5136 2.5136 4.9053 4.9053 6.7110 6.7110 11.1751 11.1751 11.4693 11.4693 k = 0.4787-0.2764 0.3909 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1305 -20.1305 -4.0134 -4.0134 1.2183 1.2183 2.2705 2.2705 2.5073 2.5073 4.8917 4.8917 6.7104 6.7104 11.2614 11.2614 11.5829 11.5829 k = 0.4894-0.2825 0.3996 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0102 -4.0102 1.2122 1.2122 2.2668 2.2668 2.5036 2.5036 4.8835 4.8835 6.7100 6.7100 11.3226 11.3226 11.6781 11.6781 k = 0.5000-0.2887 0.4082 ( 9384 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0091 -4.0091 1.2102 1.2102 2.2656 2.2656 2.5023 2.5023 4.8807 4.8807 6.7098 6.7098 11.3453 11.3453 11.7209 11.7209 k = 0.5000-0.2887 0.4082 ( 9384 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0091 -4.0091 1.2102 1.2102 2.2656 2.2656 2.5023 2.5023 4.8807 4.8807 6.7098 6.7098 11.3453 11.3453 11.7209 11.7209 k = 0.5000-0.2766 0.4168 ( 9376 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0090 -4.0090 1.2110 1.2110 2.2633 2.2633 2.4997 2.4997 4.8875 4.8875 6.7140 6.7140 11.3341 11.3341 11.7074 11.7074 k = 0.5000-0.2646 0.4253 ( 9364 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0087 -4.0087 1.2134 1.2134 2.2566 2.2566 2.4918 2.4918 4.9075 4.9075 6.7262 6.7262 11.2967 11.2967 11.6743 11.6743 k = 0.5000-0.2526 0.4338 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0081 -4.0081 1.2175 1.2175 2.2456 2.2456 2.4791 2.4791 4.9404 4.9404 6.7466 6.7466 11.2256 11.2256 11.6381 11.6381 k = 0.5000-0.2406 0.4423 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0074 -4.0074 1.2231 1.2231 2.2305 2.2305 2.4619 2.4619 4.9858 4.9858 6.7750 6.7750 11.1184 11.1184 11.6101 11.6101 k = 0.5000-0.2285 0.4508 ( 9362 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0064 -4.0064 1.2303 1.2303 2.2117 2.2117 2.4407 2.4407 5.0428 5.0428 6.8112 6.8112 10.9812 10.9812 11.5792 11.5792 k = 0.5000-0.2165 0.4593 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0053 -4.0053 1.2390 1.2390 2.1896 2.1896 2.4162 2.4162 5.1107 5.1107 6.8550 6.8550 10.8233 10.8233 11.4763 11.4763 k = 0.5000-0.2045 0.4678 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0041 -4.0041 1.2493 1.2493 2.1647 2.1647 2.3889 2.3889 5.1886 5.1886 6.9062 6.9062 10.6518 10.6518 11.3299 11.3299 k = 0.5000-0.1925 0.4763 ( 9364 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0027 -4.0027 1.2611 1.2611 2.1376 2.1376 2.3593 2.3593 5.2758 5.2758 6.9645 6.9645 10.4717 10.4717 11.1736 11.1736 k = 0.5000-0.1804 0.4848 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0011 -4.0011 1.2743 1.2743 2.1089 2.1089 2.3279 2.3279 5.3715 5.3715 7.0298 7.0298 10.2861 10.2861 11.0127 11.0127 k = 0.5000-0.1684 0.4933 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1594 -42.1594 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -3.9995 -3.9995 1.2889 1.2889 2.0791 2.0791 2.2950 2.2950 5.4749 5.4749 7.1016 7.1016 10.0971 10.0971 10.8494 10.8494 k = 0.5000-0.1564 0.5018 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1594 -42.1594 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -3.9979 -3.9979 1.3048 1.3048 2.0489 2.0489 2.2610 2.2610 5.5855 5.5855 7.1798 7.1798 9.9063 9.9063 10.6847 10.6847 k = 0.5000-0.1443 0.5103 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1593 -42.1593 -42.1580 -42.1580 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9962 -3.9962 1.3219 1.3219 2.0189 2.0189 2.2264 2.2264 5.7026 5.7026 7.2640 7.2640 9.7145 9.7145 10.5197 10.5197 k = 0.5000-0.1323 0.5188 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1593 -42.1593 -42.1580 -42.1580 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9944 -3.9944 1.3401 1.3401 1.9895 1.9895 2.1912 2.1912 5.8257 5.8257 7.3539 7.3539 9.5227 9.5227 10.3550 10.3550 k = 0.5000-0.1203 0.5273 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1592 -42.1592 -42.1581 -42.1581 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9928 -3.9928 1.3592 1.3592 1.9613 1.9613 2.1561 2.1561 5.9543 5.9543 7.4494 7.4494 9.3313 9.3313 10.1910 10.1910 k = 0.5000-0.1083 0.5358 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1592 -42.1592 -42.1581 -42.1581 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9911 -3.9911 1.3792 1.3792 1.9347 1.9347 2.1211 2.1211 6.0880 6.0880 7.5501 7.5501 9.1410 9.1410 10.0281 10.0281 k = 0.5000-0.0962 0.5443 ( 9362 PWs) bands (ev): -48.2481 -48.2481 -42.1592 -42.1592 -42.1582 -42.1582 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9896 -3.9896 1.3997 1.3997 1.9099 1.9099 2.0868 2.0868 6.2264 6.2264 7.6558 7.6558 8.9520 8.9520 9.8668 9.8668 k = 0.5000-0.0842 0.5528 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1582 -42.1582 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9882 -3.9882 1.4204 1.4204 1.8874 1.8874 2.0535 2.0535 6.3691 6.3691 7.7662 7.7662 8.7648 8.7648 9.7072 9.7072 k = 0.5000-0.0722 0.5613 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9869 -3.9869 1.4410 1.4410 1.8675 1.8675 2.0218 2.0218 6.5157 6.5157 7.8811 7.8811 8.5799 8.5799 9.5496 9.5496 k = 0.5000-0.0601 0.5698 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9857 -3.9857 1.4609 1.4609 1.8503 1.8503 1.9924 1.9924 6.6657 6.6657 8.0000 8.0000 8.3978 8.3978 9.3943 9.3943 k = 0.5000-0.0481 0.5784 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9848 -3.9848 1.4793 1.4793 1.8360 1.8360 1.9659 1.9659 6.8185 6.8185 8.1199 8.1199 8.2221 8.2221 9.2413 9.2413 k = 0.5000-0.0361 0.5869 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9840 -3.9840 1.4954 1.4954 1.8248 1.8248 1.9434 1.9434 6.9728 6.9728 8.0401 8.0401 8.2544 8.2544 9.0910 9.0910 k = 0.5000-0.0241 0.5954 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1588 -42.1588 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9835 -3.9835 1.5081 1.5081 1.8168 1.8168 1.9260 1.9260 7.1256 7.1256 7.8739 7.8739 8.3843 8.3843 8.9436 8.9436 k = 0.5000-0.0120 0.6039 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1586 -42.1586 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9831 -3.9831 1.5163 1.5163 1.8120 1.8120 1.9150 1.9150 7.2662 7.2662 7.7247 7.7247 8.5186 8.5186 8.7992 8.7992 k = 0.5000 0.0000 0.6124 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9830 -3.9830 1.5192 1.5192 1.8104 1.8104 1.9111 1.9111 7.3411 7.3411 7.6469 7.6469 8.6457 8.6457 8.6688 8.6688 k = 0.5000 0.0000 0.6124 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9830 -3.9830 1.5192 1.5192 1.8104 1.8104 1.9111 1.9111 7.3411 7.3411 7.6469 7.6469 8.6457 8.6457 8.6688 8.6688 k = 0.4926 0.0127 0.6124 ( 9348 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1586 -42.1586 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9833 -3.9833 1.5157 1.5157 1.8033 1.8033 1.9248 1.9248 7.2969 7.2969 7.6890 7.6890 8.5646 8.5646 8.7575 8.7575 k = 0.4853 0.0255 0.6124 ( 9357 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1586 -42.1586 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9840 -3.9840 1.5068 1.5068 1.7852 1.7852 1.9606 1.9606 7.1976 7.1976 7.7833 7.7833 8.4857 8.4857 8.8583 8.8583 k = 0.4779 0.0382 0.6124 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1588 -42.1588 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9852 -3.9852 1.4945 1.4945 1.7631 1.7631 2.0093 2.0093 7.0776 7.0776 7.8970 7.8970 8.4178 8.4178 8.9607 8.9607 k = 0.4706 0.0509 0.6124 ( 9370 PWs) bands (ev): -48.2481 -48.2481 -42.1588 -42.1588 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9866 -3.9866 1.4805 1.4805 1.7405 1.7405 2.0653 2.0653 6.9496 6.9496 8.0192 8.0192 8.3597 8.3597 9.0645 9.0645 k = 0.4632 0.0637 0.6124 ( 9372 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1585 -42.1585 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9883 -3.9883 1.4658 1.4658 1.7186 1.7186 2.1258 2.1258 6.8191 6.8191 8.1448 8.1448 8.3117 8.3117 9.1694 9.1694 k = 0.4559 0.0764 0.6124 ( 9374 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9902 -3.9902 1.4511 1.4511 1.6979 1.6979 2.1890 2.1890 6.6891 6.6891 8.2407 8.2407 8.3044 8.3044 9.2753 9.2753 k = 0.4485 0.0891 0.6124 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9922 -3.9922 1.4368 1.4368 1.6788 1.6788 2.2533 2.2533 6.5621 6.5621 8.2193 8.2193 8.4235 8.4235 9.3819 9.3819 k = 0.4412 0.1019 0.6124 ( 9364 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9942 -3.9942 1.4233 1.4233 1.6614 1.6614 2.3176 2.3176 6.4399 6.4399 8.1884 8.1884 8.5601 8.5601 9.4889 9.4889 k = 0.4338 0.1146 0.6124 ( 9366 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9961 -3.9961 1.4108 1.4108 1.6457 1.6457 2.3805 2.3805 6.3242 6.3242 8.1607 8.1607 8.7006 8.7006 9.5958 9.5958 k = 0.4265 0.1274 0.6124 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -3.9980 -3.9980 1.3995 1.3995 1.6319 1.6319 2.4408 2.4408 6.2168 6.2168 8.1368 8.1368 8.8438 8.8438 9.7022 9.7022 k = 0.4191 0.1401 0.6124 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -3.9997 -3.9997 1.3895 1.3895 1.6199 1.6199 2.4972 2.4972 6.1191 6.1191 8.1165 8.1165 8.9891 8.9891 9.8073 9.8073 k = 0.4118 0.1528 0.6124 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0012 -4.0012 1.3809 1.3809 1.6097 1.6097 2.5483 2.5483 6.0328 6.0328 8.0996 8.0996 9.1363 9.1363 9.9097 9.9097 k = 0.4044 0.1656 0.6124 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0025 -4.0025 1.3738 1.3738 1.6013 1.6013 2.5926 2.5926 5.9595 5.9595 8.0861 8.0861 9.2848 9.2848 10.0076 10.0076 k = 0.3971 0.1783 0.6124 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0036 -4.0036 1.3682 1.3682 1.5948 1.5948 2.6288 2.6288 5.9007 5.9007 8.0756 8.0756 9.4342 9.4342 10.0973 10.0973 k = 0.3897 0.1910 0.6124 ( 9343 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0043 -4.0043 1.3641 1.3641 1.5902 1.5902 2.6557 2.6557 5.8575 5.8575 8.0682 8.0682 9.5827 9.5827 10.1705 10.1705 k = 0.3824 0.2038 0.6124 ( 9351 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0048 -4.0048 1.3617 1.3617 1.5874 1.5874 2.6723 2.6723 5.8312 5.8312 8.0638 8.0638 9.7244 9.7244 10.0892 10.0892 k = 0.3750 0.2165 0.6124 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.3750 0.2165 0.6124 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.3675 0.2122 0.6001 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0080 -4.0080 1.3430 1.3430 1.5822 1.5822 2.7113 2.7113 5.8818 5.8818 8.2316 8.2316 9.6993 9.6993 9.8863 9.8863 k = 0.3600 0.2078 0.5879 ( 9352 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0119 -4.0119 1.3158 1.3158 1.5930 1.5930 2.7465 2.7465 5.9398 5.9398 8.4084 8.4084 9.5890 9.5890 9.7730 9.7730 k = 0.3525 0.2035 0.5756 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0168 -4.0168 1.2845 1.2845 1.6140 1.6140 2.7834 2.7834 5.9966 5.9966 8.5920 8.5920 9.4803 9.4803 9.6629 9.6629 k = 0.3450 0.1992 0.5634 ( 9352 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0228 -4.0228 1.2532 1.2532 1.6415 1.6415 2.8219 2.8219 6.0525 6.0525 8.7812 8.7812 9.3734 9.3734 9.5567 9.5567 k = 0.3375 0.1949 0.5511 ( 9348 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3089 -20.3089 -20.1312 -20.1312 -20.1304 -20.1304 -4.0299 -4.0299 1.2240 1.2240 1.6735 1.6735 2.8619 2.8619 6.1076 6.1076 8.9741 8.9741 9.2688 9.2688 9.4558 9.4558 k = 0.3300 0.1905 0.5389 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3089 -20.3089 -20.1312 -20.1312 -20.1304 -20.1304 -4.0382 -4.0382 1.1983 1.1983 1.7090 1.7090 2.9033 2.9033 6.1622 6.1622 9.1459 9.1459 9.1817 9.1817 9.3694 9.3694 k = 0.3225 0.1862 0.5266 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3088 -20.3088 -20.1312 -20.1312 -20.1304 -20.1304 -4.0478 -4.0478 1.1769 1.1769 1.7472 1.7472 2.9460 2.9460 6.2162 6.2162 9.0619 9.0619 9.2252 9.2252 9.3829 9.3829 k = 0.3150 0.1819 0.5144 ( 9349 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1312 -20.1312 -20.1303 -20.1303 -4.0588 -4.0588 1.1603 1.1603 1.7879 1.7879 2.9899 2.9899 6.2698 6.2698 8.9634 8.9634 9.1479 9.1479 9.2680 9.2680 k = 0.3075 0.1775 0.5021 ( 9345 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3088 -20.3088 -20.1312 -20.1312 -20.1303 -20.1303 -4.0710 -4.0710 1.1488 1.1488 1.8308 1.8308 3.0349 3.0349 6.3231 6.3231 8.8669 8.8669 9.0631 9.0631 9.1553 9.1553 k = 0.3000 0.1732 0.4899 ( 9341 PWs) bands (ev): -48.2482 -48.2482 -42.1590 -42.1590 -42.1583 -42.1583 -20.3088 -20.3088 -20.1312 -20.1312 -20.1303 -20.1303 -4.0846 -4.0846 1.1427 1.1427 1.8758 1.8758 3.0809 3.0809 6.3759 6.3759 8.7727 8.7727 8.9806 8.9806 9.0452 9.0452 k = 0.2925 0.1689 0.4777 ( 9345 PWs) bands (ev): -48.2482 -48.2482 -42.1591 -42.1591 -42.1582 -42.1582 -20.3088 -20.3088 -20.1312 -20.1312 -20.1302 -20.1302 -4.0994 -4.0994 1.1421 1.1421 1.9227 1.9227 3.1278 3.1278 6.4282 6.4282 8.6813 8.6813 8.9018 8.9018 8.9375 8.9375 k = 0.2850 0.1645 0.4654 ( 9349 PWs) bands (ev): -48.2482 -48.2482 -42.1592 -42.1592 -42.1581 -42.1581 -20.3087 -20.3087 -20.1312 -20.1312 -20.1302 -20.1302 -4.1156 -4.1156 1.1471 1.1471 1.9715 1.9715 3.1754 3.1754 6.4798 6.4798 8.5928 8.5928 8.8259 8.8259 8.8339 8.8339 k = 0.2775 0.1602 0.4532 ( 9343 PWs) bands (ev): -48.2482 -48.2482 -42.1593 -42.1593 -42.1581 -42.1581 -20.3087 -20.3087 -20.1311 -20.1311 -20.1302 -20.1302 -4.1331 -4.1331 1.1578 1.1578 2.0221 2.0221 3.2235 3.2235 6.5306 6.5306 8.5076 8.5076 8.7289 8.7289 8.7586 8.7586 k = 0.2700 0.1559 0.4409 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1594 -42.1594 -42.1580 -42.1580 -20.3087 -20.3087 -20.1311 -20.1311 -20.1301 -20.1301 -4.1518 -4.1518 1.1743 1.1743 2.0744 2.0744 3.2721 3.2721 6.5803 6.5803 8.4261 8.4261 8.6290 8.6290 8.6935 8.6935 k = 0.2625 0.1516 0.4287 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1595 -42.1595 -42.1579 -42.1579 -20.3086 -20.3086 -20.1311 -20.1311 -20.1301 -20.1301 -4.1716 -4.1716 1.1965 1.1965 2.1284 2.1284 3.3210 3.3210 6.6286 6.6286 8.3486 8.3486 8.5316 8.5316 8.6336 8.6336 k = 0.2550 0.1472 0.4164 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1595 -42.1595 -42.1578 -42.1578 -20.3086 -20.3086 -20.1311 -20.1311 -20.1300 -20.1300 -4.1925 -4.1925 1.2243 1.2243 2.1840 2.1840 3.3699 3.3699 6.6748 6.6748 8.2756 8.2756 8.4367 8.4367 8.5788 8.5788 k = 0.2475 0.1429 0.4042 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1596 -42.1596 -42.1577 -42.1577 -20.3086 -20.3086 -20.1310 -20.1310 -20.1300 -20.1300 -4.2144 -4.2144 1.2578 1.2578 2.2413 2.2413 3.4189 3.4189 6.7186 6.7186 8.2077 8.2077 8.3445 8.3445 8.5294 8.5294 k = 0.2400 0.1386 0.3919 ( 9351 PWs) bands (ev): -48.2482 -48.2482 -42.1597 -42.1597 -42.1576 -42.1576 -20.3085 -20.3085 -20.1310 -20.1310 -20.1300 -20.1300 -4.2371 -4.2371 1.2969 1.2969 2.3001 2.3001 3.4676 3.4676 6.7591 6.7591 8.1456 8.1456 8.2550 8.2550 8.4854 8.4854 k = 0.2325 0.1342 0.3797 ( 9351 PWs) bands (ev): -48.2482 -48.2482 -42.1598 -42.1598 -42.1575 -42.1575 -20.3085 -20.3085 -20.1309 -20.1309 -20.1299 -20.1299 -4.2606 -4.2606 1.3414 1.3414 2.3604 2.3604 3.5159 3.5159 6.7955 6.7955 8.0899 8.0899 8.1681 8.1681 8.4471 8.4471 k = 0.2250 0.1299 0.3674 ( 9349 PWs) bands (ev): -48.2482 -48.2482 -42.1599 -42.1599 -42.1575 -42.1575 -20.3085 -20.3085 -20.1309 -20.1309 -20.1299 -20.1299 -4.2848 -4.2848 1.3913 1.3913 2.4222 2.4222 3.5636 3.5636 6.8270 6.8270 8.0413 8.0413 8.0841 8.0841 8.4146 8.4146 k = 0.2175 0.1256 0.3552 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1600 -42.1600 -42.1574 -42.1574 -20.3084 -20.3084 -20.1308 -20.1308 -20.1299 -20.1299 -4.3096 -4.3096 1.4465 1.4465 2.4853 2.4853 3.6106 3.6106 6.8524 6.8524 7.9969 7.9969 8.0067 8.0067 8.3879 8.3879 k = 0.2100 0.1212 0.3429 ( 9349 PWs) bands (ev): -48.2482 -48.2482 -42.1601 -42.1601 -42.1573 -42.1573 -20.3084 -20.3084 -20.1308 -20.1308 -20.1298 -20.1298 -4.3348 -4.3348 1.5067 1.5067 2.5498 2.5498 3.6566 3.6566 6.8710 6.8710 7.9227 7.9227 7.9705 7.9705 8.3673 8.3673 k = 0.2025 0.1169 0.3307 ( 9341 PWs) bands (ev): -48.2482 -48.2482 -42.1601 -42.1601 -42.1572 -42.1572 -20.3083 -20.3083 -20.1307 -20.1307 -20.1298 -20.1298 -4.3603 -4.3603 1.5719 1.5719 2.6155 2.6155 3.7016 3.7016 6.8820 6.8820 7.8468 7.8468 7.9477 7.9477 8.3527 8.3527 k = 0.1950 0.1126 0.3184 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1602 -42.1602 -42.1571 -42.1571 -20.3083 -20.3083 -20.1306 -20.1306 -20.1298 -20.1298 -4.3859 -4.3859 1.6420 1.6420 2.6824 2.6824 3.7453 3.7453 6.8850 6.8850 7.7735 7.7735 7.9341 7.9341 8.3438 8.3438 k = 0.1875 0.1083 0.3062 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1603 -42.1603 -42.1571 -42.1571 -20.3082 -20.3082 -20.1306 -20.1306 -20.1297 -20.1297 -4.4117 -4.4117 1.7167 1.7167 2.7504 2.7504 3.7876 3.7876 6.8801 6.8801 7.7028 7.7028 7.9287 7.9287 8.3394 8.3394 k = 0.1800 0.1039 0.2939 ( 9351 PWs) bands (ev): -48.2482 -48.2482 -42.1604 -42.1604 -42.1570 -42.1570 -20.3082 -20.3082 -20.1305 -20.1305 -20.1297 -20.1297 -4.4374 -4.4374 1.7959 1.7959 2.8195 2.8195 3.8283 3.8283 6.8679 6.8679 7.6349 7.6349 7.9301 7.9301 8.3307 8.3307 k = 0.1725 0.0996 0.2817 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1569 -42.1569 -20.3081 -20.3081 -20.1304 -20.1304 -20.1297 -20.1297 -4.4629 -4.4629 1.8793 1.8793 2.8894 2.8894 3.8675 3.8675 6.8492 6.8492 7.5697 7.5697 7.9361 7.9361 8.2821 8.2821 k = 0.1650 0.0953 0.2694 ( 9353 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1568 -42.1568 -20.3081 -20.3081 -20.1304 -20.1304 -20.1296 -20.1296 -4.4881 -4.4881 1.9669 1.9669 2.9601 2.9601 3.9050 3.9050 6.8252 6.8252 7.5073 7.5073 7.9433 7.9433 8.2062 8.2062 k = 0.1575 0.0909 0.2572 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1606 -42.1606 -42.1568 -42.1568 -20.3080 -20.3080 -20.1303 -20.1303 -20.1296 -20.1296 -4.5130 -4.5130 2.0583 2.0583 3.0316 3.0316 3.9407 3.9407 6.7970 6.7970 7.4475 7.4475 7.9465 7.9465 8.1309 8.1309 k = 0.1500 0.0866 0.2449 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1607 -42.1607 -42.1567 -42.1567 -20.3080 -20.3080 -20.1302 -20.1302 -20.1296 -20.1296 -4.5374 -4.5374 2.1534 2.1534 3.1035 3.1035 3.9746 3.9746 6.7655 6.7655 7.3906 7.3906 7.9339 7.9339 8.0687 8.0687 k = 0.1425 0.0823 0.2327 ( 9367 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3079 -20.3079 -20.1302 -20.1302 -20.1295 -20.1295 -4.5611 -4.5611 2.2519 2.2519 3.1759 3.1759 4.0068 4.0068 6.7316 6.7316 7.3364 7.3364 7.8904 7.8904 8.0330 8.0330 k = 0.1350 0.0779 0.2205 ( 9367 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3079 -20.3079 -20.1301 -20.1301 -20.1295 -20.1295 -4.5842 -4.5842 2.3535 2.3535 3.2484 3.2484 4.0373 4.0373 6.6961 6.6961 7.2849 7.2849 7.8229 7.8229 8.0137 8.0137 k = 0.1275 0.0736 0.2082 ( 9379 PWs) bands (ev): -48.2482 -48.2482 -42.1609 -42.1609 -42.1565 -42.1565 -20.3079 -20.3079 -20.1300 -20.1300 -20.1295 -20.1295 -4.6066 -4.6066 2.4578 2.4578 3.3210 3.3210 4.0662 4.0662 6.6593 6.6593 7.2363 7.2363 7.7467 7.7467 7.9927 7.9927 k = 0.1200 0.0693 0.1960 ( 9379 PWs) bands (ev): -48.2482 -48.2482 -42.1610 -42.1610 -42.1565 -42.1565 -20.3078 -20.3078 -20.1300 -20.1300 -20.1295 -20.1295 -4.6280 -4.6280 2.5645 2.5645 3.3935 3.3935 4.0935 4.0935 6.6218 6.6218 7.1904 7.1904 7.6681 7.6681 7.9607 7.9607 k = 0.1125 0.0650 0.1837 ( 9391 PWs) bands (ev): -48.2482 -48.2482 -42.1610 -42.1610 -42.1564 -42.1564 -20.3078 -20.3078 -20.1299 -20.1299 -20.1295 -20.1295 -4.6486 -4.6486 2.6731 2.6731 3.4657 3.4657 4.1196 4.1196 6.5837 6.5837 7.1472 7.1472 7.5894 7.5894 7.9138 7.9138 k = 0.1050 0.0606 0.1715 ( 9389 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1564 -42.1564 -20.3077 -20.3077 -20.1298 -20.1298 -20.1294 -20.1294 -4.6681 -4.6681 2.7829 2.7829 3.5374 3.5374 4.1444 4.1444 6.5450 6.5450 7.1068 7.1068 7.5114 7.5114 7.8504 7.8504 k = 0.0975 0.0563 0.1592 ( 9395 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1563 -42.1563 -20.3077 -20.3077 -20.1298 -20.1298 -20.1294 -20.1294 -4.6865 -4.6865 2.8934 2.8934 3.6085 3.6085 4.1683 4.1683 6.5057 6.5057 7.0692 7.0692 7.4349 7.4349 7.7715 7.7715 k = 0.0900 0.0520 0.1470 ( 9379 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1563 -42.1563 -20.3077 -20.3077 -20.1297 -20.1297 -20.1294 -20.1294 -4.7039 -4.7039 3.0036 3.0036 3.6789 3.6789 4.1915 4.1915 6.4654 6.4654 7.0344 7.0344 7.3604 7.3604 7.6795 7.6795 k = 0.0825 0.0476 0.1347 ( 9375 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1562 -42.1562 -20.3076 -20.3076 -20.1296 -20.1296 -20.1294 -20.1294 -4.7200 -4.7200 3.1123 3.1123 3.7487 3.7487 4.2142 4.2142 6.4237 6.4237 7.0024 7.0024 7.2884 7.2884 7.5779 7.5779 k = 0.0750 0.0433 0.1225 ( 9379 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1562 -42.1562 -20.3076 -20.3076 -20.1296 -20.1296 -20.1294 -20.1294 -4.7349 -4.7349 3.2181 3.2181 3.8181 3.8181 4.2366 4.2366 6.3801 6.3801 6.9731 6.9731 7.2193 7.2193 7.4712 7.4712 k = 0.0675 0.0390 0.1102 ( 9375 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1561 -42.1561 -20.3076 -20.3076 -20.1295 -20.1295 -20.1294 -20.1294 -4.7485 -4.7485 3.3192 3.3192 3.8874 3.8874 4.2589 4.2589 6.3337 6.3337 6.9466 6.9466 7.1537 7.1537 7.3635 7.3635 k = 0.0600 0.0346 0.0980 ( 9375 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1561 -42.1561 -20.3075 -20.3075 -20.1295 -20.1295 -20.1294 -20.1294 -4.7608 -4.7608 3.4135 3.4135 3.9573 3.9573 4.2810 4.2810 6.2840 6.2840 6.9229 6.9229 7.0923 7.0923 7.2592 7.2592 k = 0.0525 0.0303 0.0857 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1295 -20.1295 -20.1293 -20.1293 -4.7718 -4.7718 3.4988 3.4988 4.0282 4.0282 4.3028 4.3028 6.2303 6.2303 6.9019 6.9019 7.0356 7.0356 7.1621 7.1621 k = 0.0450 0.0260 0.0735 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7813 -4.7813 3.5731 3.5731 4.1001 4.1001 4.3239 4.3239 6.1728 6.1728 6.8837 6.8837 6.9844 6.9844 7.0753 7.0753 k = 0.0375 0.0217 0.0612 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1560 -42.1560 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7894 -4.7894 3.6350 3.6350 4.1718 4.1718 4.3437 4.3437 6.1127 6.1127 6.8682 6.8682 6.9394 6.9394 7.0013 7.0013 k = 0.0300 0.0173 0.0490 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7961 -4.7961 3.6842 3.6842 4.2408 4.2408 4.3616 4.3616 6.0527 6.0527 6.8554 6.8554 6.9013 6.9013 6.9414 6.9414 k = 0.0225 0.0130 0.0367 ( 9383 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8013 -4.8013 3.7211 3.7211 4.3030 4.3030 4.3767 4.3767 5.9970 5.9970 6.8451 6.8451 6.8706 6.8706 6.8962 6.8962 k = 0.0150 0.0087 0.0245 ( 9383 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8050 -4.8050 3.7465 3.7465 4.3533 4.3533 4.3881 4.3881 5.9511 5.9511 6.8371 6.8371 6.8478 6.8478 6.8656 6.8656 k = 0.0075 0.0043 0.0122 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8073 -4.8073 3.7614 3.7614 4.3862 4.3862 4.3953 4.3953 5.9206 5.9206 6.8311 6.8311 6.8335 6.8335 6.8493 6.8493 k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8080 -4.8080 3.7663 3.7663 4.3977 4.3977 4.3977 4.3977 5.9098 5.9098 6.8285 6.8285 6.8285 6.8285 6.8447 6.8447 k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8080 -4.8080 3.7663 3.7663 4.3977 4.3977 4.3977 4.3977 5.9098 5.9098 6.8285 6.8285 6.8285 6.8285 6.8447 6.8447 k = 0.0122 0.0070 0.0050 ( 9377 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8073 -4.8073 3.7614 3.7614 4.3858 4.3858 4.3958 4.3958 5.9205 5.9205 6.8316 6.8316 6.8330 6.8330 6.8492 6.8492 k = 0.0244 0.0141 0.0100 ( 9378 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8051 -4.8051 3.7465 3.7465 4.3519 4.3519 4.3902 4.3902 5.9504 5.9504 6.8408 6.8408 6.8445 6.8445 6.8650 6.8650 k = 0.0366 0.0211 0.0149 ( 9387 PWs) bands (ev): -48.2482 -48.2482 -42.1615 -42.1615 -42.1560 -42.1560 -20.3074 -20.3074 -20.1293 -20.1293 -20.1293 -20.1293 -4.8014 -4.8014 3.7207 3.7207 4.3011 4.3011 4.3810 4.3810 5.9947 5.9947 6.8560 6.8560 6.8601 6.8601 6.8957 6.8957 k = 0.0488 0.0282 0.0199 ( 9378 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1560 -42.1560 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7962 -4.7962 3.6825 3.6825 4.2401 4.2401 4.3684 4.3684 6.0470 6.0470 6.8768 6.8768 6.8797 6.8797 6.9424 6.9424 k = 0.0610 0.0352 0.0249 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1560 -42.1560 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7896 -4.7896 3.6301 3.6301 4.1755 4.1755 4.3526 4.3526 6.1013 6.1013 6.9027 6.9027 6.9036 6.9036 7.0054 7.0054 k = 0.0732 0.0422 0.0299 ( 9381 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1294 -20.1294 -20.1293 -20.1293 -4.7815 -4.7815 3.5625 3.5625 4.1128 4.1128 4.3339 4.3339 6.1530 6.1530 6.9317 6.9317 6.9333 6.9333 7.0850 7.0850 k = 0.0854 0.0493 0.0349 ( 9387 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1295 -20.1295 -20.1293 -20.1293 -4.7721 -4.7721 3.4798 3.4798 4.0552 4.0552 4.3127 4.3127 6.1993 6.1993 6.9635 6.9635 6.9679 6.9679 7.1803 7.1803 k = 0.0976 0.0563 0.0398 ( 9393 PWs) bands (ev): -48.2482 -48.2482 -42.1614 -42.1614 -42.1561 -42.1561 -20.3075 -20.3075 -20.1295 -20.1295 -20.1293 -20.1293 -4.7612 -4.7612 3.3837 3.3837 4.0038 4.0038 4.2892 4.2892 6.2393 6.2393 6.9984 6.9984 7.0057 7.0057 7.2895 7.2895 k = 0.1098 0.0634 0.0448 ( 9393 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1561 -42.1561 -20.3076 -20.3076 -20.1295 -20.1295 -20.1293 -20.1293 -4.7491 -4.7491 3.2769 3.2769 3.9578 3.9578 4.2638 4.2638 6.2733 6.2733 7.0357 7.0357 7.0459 7.0459 7.4103 7.4103 k = 0.1220 0.0704 0.0498 ( 9387 PWs) bands (ev): -48.2482 -48.2482 -42.1613 -42.1613 -42.1562 -42.1562 -20.3076 -20.3076 -20.1296 -20.1296 -20.1294 -20.1294 -4.7356 -4.7356 3.1621 3.1621 3.9161 3.9161 4.2369 4.2369 6.3019 6.3019 7.0747 7.0747 7.0876 7.0876 7.5401 7.5401 k = 0.1341 0.0774 0.0548 ( 9399 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1562 -42.1562 -20.3076 -20.3076 -20.1297 -20.1297 -20.1294 -20.1294 -4.7208 -4.7208 3.0420 3.0420 3.8776 3.8776 4.2087 4.2087 6.3263 6.3263 7.1144 7.1144 7.1297 7.1297 7.6765 7.6765 k = 0.1463 0.0845 0.0597 ( 9393 PWs) bands (ev): -48.2482 -48.2482 -42.1612 -42.1612 -42.1563 -42.1563 -20.3077 -20.3077 -20.1297 -20.1297 -20.1294 -20.1294 -4.7048 -4.7048 2.9185 2.9185 3.8414 3.8414 4.1796 4.1796 6.3473 6.3473 7.1538 7.1538 7.1711 7.1711 7.8171 7.8171 k = 0.1585 0.0915 0.0647 ( 9393 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1563 -42.1563 -20.3077 -20.3077 -20.1298 -20.1298 -20.1294 -20.1294 -4.6877 -4.6877 2.7931 2.7931 3.8068 3.8068 4.1498 4.1498 6.3657 6.3657 7.1919 7.1919 7.2106 7.2106 7.9602 7.9602 k = 0.1707 0.0986 0.0697 ( 9390 PWs) bands (ev): -48.2482 -48.2482 -42.1611 -42.1611 -42.1564 -42.1564 -20.3077 -20.3077 -20.1299 -20.1299 -20.1294 -20.1294 -4.6695 -4.6695 2.6670 2.6670 3.7734 3.7734 4.1197 4.1197 6.3820 6.3820 7.2276 7.2276 7.2471 7.2471 8.1038 8.1038 k = 0.1829 0.1056 0.0747 ( 9384 PWs) bands (ev): -48.2482 -48.2482 -42.1610 -42.1610 -42.1564 -42.1564 -20.3078 -20.3078 -20.1299 -20.1299 -20.1294 -20.1294 -4.6502 -4.6502 2.5411 2.5411 3.7411 3.7411 4.0893 4.0893 6.3968 6.3968 7.2597 7.2597 7.2795 7.2795 8.2464 8.2464 k = 0.1951 0.1127 0.0797 ( 9378 PWs) bands (ev): -48.2482 -48.2482 -42.1610 -42.1610 -42.1565 -42.1565 -20.3078 -20.3078 -20.1300 -20.1300 -20.1294 -20.1294 -4.6299 -4.6299 2.4161 2.4161 3.7096 3.7096 4.0590 4.0590 6.4103 6.4103 7.2873 7.2873 7.3065 7.3065 8.3864 8.3864 k = 0.2073 0.1197 0.0846 ( 9366 PWs) bands (ev): -48.2482 -48.2482 -42.1609 -42.1609 -42.1565 -42.1565 -20.3079 -20.3079 -20.1301 -20.1301 -20.1294 -20.1294 -4.6088 -4.6088 2.2926 2.2926 3.6790 3.6790 4.0289 4.0289 6.4228 6.4228 7.3094 7.3094 7.3276 7.3276 8.5225 8.5225 k = 0.2195 0.1267 0.0896 ( 9378 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3079 -20.3079 -20.1302 -20.1302 -20.1294 -20.1294 -4.5869 -4.5869 2.1711 2.1711 3.6491 3.6491 3.9993 3.9993 6.4345 6.4345 7.3256 7.3256 7.3420 7.3420 8.6531 8.6531 k = 0.2317 0.1338 0.0946 ( 9366 PWs) bands (ev): -48.2482 -48.2482 -42.1608 -42.1608 -42.1566 -42.1566 -20.3079 -20.3079 -20.1302 -20.1302 -20.1295 -20.1295 -4.5643 -4.5643 2.0520 2.0520 3.6202 3.6202 3.9701 3.9701 6.4455 6.4455 7.3355 7.3355 7.3498 7.3498 8.7769 8.7769 k = 0.2439 0.1408 0.0996 ( 9366 PWs) bands (ev): -48.2482 -48.2482 -42.1607 -42.1607 -42.1567 -42.1567 -20.3080 -20.3080 -20.1303 -20.1303 -20.1295 -20.1295 -4.5411 -4.5411 1.9356 1.9356 3.5921 3.5921 3.9417 3.9417 6.4559 6.4559 7.3391 7.3391 7.3510 7.3510 8.8928 8.8928 k = 0.2561 0.1479 0.1046 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1606 -42.1606 -42.1568 -42.1568 -20.3080 -20.3080 -20.1304 -20.1304 -20.1295 -20.1295 -4.5174 -4.5174 1.8222 1.8222 3.5649 3.5649 3.9140 3.9140 6.4658 6.4658 7.3369 7.3369 7.3463 7.3463 8.9999 8.9999 k = 0.2683 0.1549 0.1095 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1569 -42.1569 -20.3081 -20.3081 -20.1305 -20.1305 -20.1295 -20.1295 -4.4933 -4.4933 1.7122 1.7122 3.5387 3.5387 3.8873 3.8873 6.4752 6.4752 7.3295 7.3295 7.3363 7.3363 9.0979 9.0979 k = 0.2805 0.1619 0.1145 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1605 -42.1605 -42.1569 -42.1569 -20.3081 -20.3081 -20.1305 -20.1305 -20.1295 -20.1295 -4.4691 -4.4691 1.6058 1.6058 3.5136 3.5136 3.8615 3.8615 6.4842 6.4842 7.3177 7.3177 7.3220 7.3220 9.1870 9.1870 k = 0.2927 0.1690 0.1195 ( 9348 PWs) bands (ev): -48.2482 -48.2482 -42.1604 -42.1604 -42.1570 -42.1570 -20.3082 -20.3082 -20.1306 -20.1306 -20.1295 -20.1295 -4.4447 -4.4447 1.5033 1.5033 3.4895 3.4895 3.8368 3.8368 6.4927 6.4927 7.3023 7.3023 7.3042 7.3042 9.2676 9.2676 k = 0.3049 0.1760 0.1245 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1603 -42.1603 -42.1571 -42.1571 -20.3082 -20.3082 -20.1307 -20.1307 -20.1295 -20.1295 -4.4204 -4.4204 1.4049 1.4049 3.4666 3.4666 3.8132 3.8132 6.5008 6.5008 7.2838 7.2838 7.2841 7.2841 9.3398 9.3398 k = 0.3171 0.1831 0.1294 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1602 -42.1602 -42.1572 -42.1572 -20.3082 -20.3082 -20.1308 -20.1308 -20.1295 -20.1295 -4.3963 -4.3963 1.3109 1.3109 3.4448 3.4448 3.7908 3.7908 6.5084 6.5084 7.2616 7.2616 7.2641 7.2641 9.4038 9.4038 k = 0.3293 0.1901 0.1344 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1601 -42.1601 -42.1573 -42.1573 -20.3083 -20.3083 -20.1308 -20.1308 -20.1296 -20.1296 -4.3725 -4.3725 1.2215 1.2215 3.4243 3.4243 3.7697 3.7697 6.5156 6.5156 7.2384 7.2384 7.2427 7.2427 9.4596 9.4596 k = 0.3415 0.1971 0.1394 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1600 -42.1600 -42.1574 -42.1574 -20.3083 -20.3083 -20.1309 -20.1309 -20.1296 -20.1296 -4.3493 -4.3493 1.1369 1.1369 3.4050 3.4050 3.7499 3.7499 6.5224 6.5224 7.2149 7.2149 7.2209 7.2209 9.5076 9.5076 k = 0.3537 0.2042 0.1444 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1599 -42.1599 -42.1575 -42.1575 -20.3084 -20.3084 -20.1310 -20.1310 -20.1296 -20.1296 -4.3269 -4.3269 1.0574 1.0574 3.3870 3.3870 3.7314 3.7314 6.5287 6.5287 7.1914 7.1914 7.1989 7.1989 9.5485 9.5485 k = 0.3659 0.2112 0.1494 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1598 -42.1598 -42.1575 -42.1575 -20.3084 -20.3084 -20.1310 -20.1310 -20.1296 -20.1296 -4.3053 -4.3053 0.9832 0.9832 3.3704 3.3704 3.7143 3.7143 6.5346 6.5346 7.1686 7.1686 7.1774 7.1774 9.5830 9.5830 k = 0.3780 0.2183 0.1543 ( 9342 PWs) bands (ev): -48.2482 -48.2482 -42.1597 -42.1597 -42.1576 -42.1576 -20.3084 -20.3084 -20.1311 -20.1311 -20.1296 -20.1296 -4.2848 -4.2848 0.9145 0.9145 3.3551 3.3551 3.6986 3.6986 6.5400 6.5400 7.1467 7.1467 7.1568 7.1568 9.6119 9.6119 k = 0.3902 0.2253 0.1593 ( 9324 PWs) bands (ev): -48.2482 -48.2482 -42.1596 -42.1596 -42.1577 -42.1577 -20.3084 -20.3084 -20.1311 -20.1311 -20.1296 -20.1296 -4.2656 -4.2656 0.8516 0.8516 3.3412 3.3412 3.6843 3.6843 6.5449 6.5449 7.1262 7.1262 7.1373 7.1373 9.6359 9.6359 k = 0.4024 0.2323 0.1643 ( 9327 PWs) bands (ev): -48.2482 -48.2482 -42.1595 -42.1595 -42.1578 -42.1578 -20.3085 -20.3085 -20.1312 -20.1312 -20.1296 -20.1296 -4.2478 -4.2478 0.7947 0.7947 3.3287 3.3287 3.6715 3.6715 6.5494 6.5494 7.1072 7.1072 7.1193 7.1193 9.6559 9.6559 k = 0.4146 0.2394 0.1693 ( 9339 PWs) bands (ev): -48.2482 -48.2482 -42.1594 -42.1594 -42.1579 -42.1579 -20.3085 -20.3085 -20.1312 -20.1312 -20.1296 -20.1296 -4.2316 -4.2316 0.7439 0.7439 3.3177 3.3177 3.6601 3.6601 6.5533 6.5533 7.0900 7.0900 7.1029 7.1029 9.6723 9.6723 k = 0.4268 0.2464 0.1743 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1593 -42.1593 -42.1580 -42.1580 -20.3085 -20.3085 -20.1313 -20.1313 -20.1296 -20.1296 -4.2172 -4.2172 0.6994 0.6994 3.3080 3.3080 3.6503 3.6503 6.5567 6.5567 7.0748 7.0748 7.0883 7.0883 9.6856 9.6856 k = 0.4390 0.2535 0.1792 ( 9345 PWs) bands (ev): -48.2482 -48.2482 -42.1592 -42.1592 -42.1581 -42.1581 -20.3085 -20.3085 -20.1313 -20.1313 -20.1296 -20.1296 -4.2047 -4.2047 0.6615 0.6615 3.2999 3.2999 3.6419 3.6419 6.5597 6.5597 7.0617 7.0617 7.0758 7.0758 9.6963 9.6963 k = 0.4512 0.2605 0.1842 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1591 -42.1591 -42.1583 -42.1583 -20.3086 -20.3086 -20.1313 -20.1313 -20.1296 -20.1296 -4.1943 -4.1943 0.6302 0.6302 3.2932 3.2932 3.6350 3.6350 6.5620 6.5620 7.0508 7.0508 7.0654 7.0654 9.7046 9.7046 k = 0.4634 0.2676 0.1892 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1590 -42.1590 -42.1584 -42.1584 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1861 -4.1861 0.6058 0.6058 3.2880 3.2880 3.6297 3.6297 6.5639 6.5639 7.0423 7.0423 7.0572 7.0572 9.7109 9.7109 k = 0.4756 0.2746 0.1942 ( 9375 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1802 -4.1802 0.5882 0.5882 3.2842 3.2842 3.6259 3.6259 6.5653 6.5653 7.0361 7.0361 7.0513 7.0513 9.7152 9.7152 k = 0.4878 0.2816 0.1991 ( 9375 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1766 -4.1766 0.5777 0.5777 3.2820 3.2820 3.6236 3.6236 6.5661 6.5661 7.0324 7.0324 7.0478 7.0478 9.7177 9.7177 k = 0.5000 0.2887 0.2041 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 k = 0.5000 0.2887 0.2041 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 k = 0.5043 0.2762 0.2112 ( 9368 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1750 -4.1750 0.5753 0.5753 3.2771 3.2771 3.6180 3.6180 6.5726 6.5726 7.0324 7.0324 7.0492 7.0492 9.7240 9.7240 k = 0.5086 0.2638 0.2182 ( 9371 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1738 -4.1738 0.5787 0.5787 3.2647 3.2647 3.6040 3.6040 6.5906 6.5906 7.0324 7.0324 7.0613 7.0613 9.7402 9.7402 k = 0.5129 0.2513 0.2252 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1719 -4.1719 0.5843 0.5843 3.2438 3.2438 3.5818 3.5818 6.6180 6.6180 7.0309 7.0309 7.0848 7.0848 9.7666 9.7666 k = 0.5172 0.2389 0.2323 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1692 -4.1692 0.5922 0.5922 3.2142 3.2142 3.5527 3.5527 6.6506 6.6506 7.0327 7.0327 7.1186 7.1186 9.8025 9.8025 k = 0.5216 0.2265 0.2393 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1658 -4.1658 0.6023 0.6023 3.1759 3.1759 3.5184 3.5184 6.6813 6.6813 7.0443 7.0443 7.1619 7.1619 9.8465 9.8465 k = 0.5259 0.2140 0.2464 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1616 -4.1616 0.6147 0.6147 3.1290 3.1290 3.4805 3.4805 6.7017 6.7017 7.0735 7.0735 7.2143 7.2143 9.8969 9.8969 k = 0.5302 0.2016 0.2534 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1568 -4.1568 0.6292 0.6292 3.0737 3.0737 3.4405 3.4405 6.7060 6.7060 7.1254 7.1254 7.2755 7.2755 9.9508 9.9508 k = 0.5345 0.1891 0.2604 ( 9368 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1514 -4.1514 0.6460 0.6460 3.0108 3.0108 3.3994 3.3994 6.6944 6.6944 7.1988 7.1988 7.3451 7.3451 10.0038 10.0038 k = 0.5388 0.1767 0.2675 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1453 -4.1453 0.6650 0.6650 2.9413 2.9413 3.3578 3.3578 6.6707 6.6707 7.2891 7.2891 7.4229 7.4229 10.0474 10.0474 k = 0.5431 0.1642 0.2745 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1314 -20.1314 -20.1298 -20.1298 -4.1387 -4.1387 0.6861 0.6861 2.8665 2.8665 3.3161 3.3161 6.6389 6.6389 7.3917 7.3917 7.5087 7.5087 10.0675 10.0675 k = 0.5474 0.1518 0.2816 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1315 -4.1315 0.7094 0.7094 2.7874 2.7874 3.2745 3.2745 6.6015 6.6015 7.5030 7.5030 7.6025 7.6025 10.0472 10.0472 k = 0.5517 0.1394 0.2886 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1240 -4.1240 0.7348 0.7348 2.7052 2.7052 3.2331 3.2331 6.5604 6.5604 7.6200 7.6200 7.7047 7.7047 9.9833 9.9833 k = 0.5560 0.1269 0.2956 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1160 -4.1160 0.7623 0.7623 2.6210 2.6210 3.1920 3.1920 6.5168 6.5168 7.7402 7.7402 7.8158 7.8158 9.8891 9.8891 k = 0.5603 0.1145 0.3027 ( 9359 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1077 -4.1077 0.7918 0.7918 2.5357 2.5357 3.1514 3.1514 6.4715 6.4715 7.8620 7.8620 7.9360 7.9360 9.7786 9.7786 k = 0.5647 0.1020 0.3097 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1301 -20.1301 -4.0991 -4.0991 0.8234 0.8234 2.4502 2.4502 3.1113 3.1113 6.4252 6.4252 7.9848 7.9848 8.0644 8.0644 9.6603 9.6603 k = 0.5690 0.0896 0.3167 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1301 -20.1301 -4.0904 -4.0904 0.8569 0.8569 2.3650 2.3650 3.0718 3.0718 6.3783 6.3783 8.1096 8.1096 8.1989 8.1989 9.5385 9.5385 k = 0.5733 0.0771 0.3238 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0816 -4.0816 0.8923 0.8923 2.2809 2.2809 3.0332 3.0332 6.3311 6.3311 8.2372 8.2372 8.3378 8.3378 9.4157 9.4157 k = 0.5776 0.0647 0.3308 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0728 -4.0728 0.9296 0.9296 2.1984 2.1984 2.9956 2.9956 6.2841 6.2841 8.3679 8.3679 8.4794 8.4794 9.2936 9.2936 k = 0.5819 0.0523 0.3379 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0641 -4.0641 0.9686 0.9686 2.1180 2.1180 2.9590 2.9590 6.2374 6.2374 8.5019 8.5019 8.6219 8.6219 9.1739 9.1739 k = 0.5862 0.0398 0.3449 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0556 -4.0556 1.0093 1.0093 2.0402 2.0402 2.9236 2.9236 6.1912 6.1912 8.6388 8.6388 8.7611 8.7611 9.0609 9.0609 k = 0.5905 0.0274 0.3519 ( 9358 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0474 -4.0474 1.0514 1.0514 1.9654 1.9654 2.8896 2.8896 6.1457 6.1457 8.7762 8.7762 8.8602 8.8602 8.9931 8.9931 k = 0.5948 0.0149 0.3590 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3089 -20.3089 -20.1313 -20.1313 -20.1304 -20.1304 -4.0395 -4.0395 1.0950 1.0950 1.8941 1.8941 2.8570 2.8570 6.1010 6.1010 8.7874 8.7874 8.9273 8.9273 9.0882 9.0882 k = 0.5991 0.0025 0.3660 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3089 -20.3089 -20.1313 -20.1313 -20.1304 -20.1304 -4.0322 -4.0322 1.1395 1.1395 1.8269 1.8269 2.8260 2.8260 6.0574 6.0574 8.6828 8.6828 9.0698 9.0698 9.2271 9.2271 k = 0.6034-0.0100 0.3731 ( 9356 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3089 -20.3089 -20.1313 -20.1313 -20.1305 -20.1305 -4.0255 -4.0255 1.1847 1.1847 1.7644 1.7644 2.7966 2.7966 6.0148 6.0148 8.5741 8.5741 9.2146 9.2146 9.3695 9.3695 k = 0.6078-0.0224 0.3801 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0196 -4.0196 1.2298 1.2298 1.7074 1.7074 2.7690 2.7690 5.9735 5.9735 8.4665 8.4665 9.3581 9.3581 9.5109 9.5109 k = 0.6121-0.0348 0.3871 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1590 -42.1590 -42.1584 -42.1584 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0144 -4.0144 1.2736 1.2736 1.6574 1.6574 2.7433 2.7433 5.9335 5.9335 8.3612 8.3612 9.4965 9.4965 9.6497 9.6497 k = 0.6164-0.0473 0.3942 ( 9341 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0102 -4.0102 1.3136 1.3136 1.6170 1.6170 2.7195 2.7195 5.8949 5.8949 8.2586 8.2586 9.6236 9.6236 9.7844 9.7844 k = 0.6207-0.0597 0.4012 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0070 -4.0070 1.3449 1.3449 1.5911 1.5911 2.6977 2.6977 5.8578 5.8578 8.1589 8.1589 9.7311 9.7311 9.9091 9.9091 k = 0.6250-0.0722 0.4082 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.6250-0.0722 0.4082 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.6176-0.0679 0.4203 ( 9351 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0048 -4.0048 1.3617 1.3617 1.5874 1.5874 2.6723 2.6723 5.8312 5.8312 8.0638 8.0638 9.7244 9.7244 10.0892 10.0892 k = 0.6103-0.0637 0.4323 ( 9343 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0043 -4.0043 1.3641 1.3641 1.5902 1.5902 2.6557 2.6557 5.8575 5.8575 8.0682 8.0682 9.5827 9.5827 10.1705 10.1705 k = 0.6029-0.0594 0.4443 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0036 -4.0036 1.3682 1.3682 1.5948 1.5948 2.6288 2.6288 5.9007 5.9007 8.0756 8.0756 9.4342 9.4342 10.0973 10.0973 k = 0.5956-0.0552 0.4563 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0025 -4.0025 1.3738 1.3738 1.6013 1.6013 2.5926 2.5926 5.9595 5.9595 8.0861 8.0861 9.2848 9.2848 10.0076 10.0076 k = 0.5882-0.0509 0.4683 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0012 -4.0012 1.3809 1.3809 1.6097 1.6097 2.5483 2.5483 6.0328 6.0328 8.0996 8.0996 9.1363 9.1363 9.9097 9.9097 k = 0.5809-0.0467 0.4803 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -3.9997 -3.9997 1.3895 1.3895 1.6199 1.6199 2.4972 2.4972 6.1191 6.1191 8.1165 8.1165 8.9891 8.9891 9.8073 9.8073 k = 0.5735-0.0425 0.4923 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -3.9980 -3.9980 1.3995 1.3995 1.6319 1.6319 2.4408 2.4408 6.2168 6.2168 8.1368 8.1368 8.8438 8.8438 9.7022 9.7022 k = 0.5662-0.0382 0.5043 ( 9366 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9961 -3.9961 1.4108 1.4108 1.6457 1.6457 2.3805 2.3805 6.3242 6.3242 8.1607 8.1607 8.7006 8.7006 9.5958 9.5958 k = 0.5588-0.0340 0.5163 ( 9364 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -3.9942 -3.9942 1.4233 1.4233 1.6614 1.6614 2.3176 2.3176 6.4399 6.4399 8.1884 8.1884 8.5601 8.5601 9.4889 9.4889 k = 0.5515-0.0297 0.5283 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9922 -3.9922 1.4368 1.4368 1.6788 1.6788 2.2533 2.2533 6.5621 6.5621 8.2193 8.2193 8.4235 8.4235 9.3819 9.3819 k = 0.5441-0.0255 0.5403 ( 9374 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1584 -42.1584 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9902 -3.9902 1.4511 1.4511 1.6979 1.6979 2.1890 2.1890 6.6891 6.6891 8.2407 8.2407 8.3044 8.3044 9.2753 9.2753 k = 0.5368-0.0212 0.5523 ( 9372 PWs) bands (ev): -48.2481 -48.2481 -42.1589 -42.1589 -42.1585 -42.1585 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9883 -3.9883 1.4658 1.4658 1.7186 1.7186 2.1258 2.1258 6.8191 6.8191 8.1448 8.1448 8.3117 8.3117 9.1694 9.1694 k = 0.5294-0.0170 0.5643 ( 9370 PWs) bands (ev): -48.2481 -48.2481 -42.1588 -42.1588 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9866 -3.9866 1.4805 1.4805 1.7405 1.7405 2.0653 2.0653 6.9496 6.9496 8.0192 8.0192 8.3597 8.3597 9.0645 9.0645 k = 0.5221-0.0127 0.5764 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1588 -42.1588 -42.1585 -42.1585 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9852 -3.9852 1.4945 1.4945 1.7631 1.7631 2.0093 2.0093 7.0776 7.0776 7.8970 7.8970 8.4178 8.4178 8.9607 8.9607 k = 0.5147-0.0085 0.5884 ( 9357 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1586 -42.1586 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9840 -3.9840 1.5068 1.5068 1.7852 1.7852 1.9606 1.9606 7.1976 7.1976 7.7833 7.7833 8.4857 8.4857 8.8583 8.8583 k = 0.5074-0.0042 0.6004 ( 9348 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1586 -42.1586 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9833 -3.9833 1.5157 1.5157 1.8033 1.8033 1.9248 1.9248 7.2969 7.2969 7.6890 7.6890 8.5646 8.5646 8.7575 8.7575 k = 0.5000 0.0000 0.6124 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9830 -3.9830 1.5192 1.5192 1.8104 1.8104 1.9111 1.9111 7.3411 7.3411 7.6469 7.6469 8.6457 8.6457 8.6688 8.6688 k = 0.5000 0.0000 0.6124 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9830 -3.9830 1.5192 1.5192 1.8104 1.8104 1.9111 1.9111 7.3411 7.3411 7.6469 7.6469 8.6457 8.6457 8.6688 8.6688 k = 0.5000 0.0087 0.6000 ( 9348 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9835 -3.9835 1.5140 1.5140 1.7983 1.7983 1.9322 1.9322 7.3379 7.3379 7.6422 7.6422 8.6519 8.6519 8.6756 8.6756 k = 0.5000 0.0175 0.5876 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9849 -3.9849 1.4982 1.4982 1.7799 1.7799 1.9779 1.9779 7.3284 7.3284 7.6285 7.6285 8.6704 8.6704 8.6957 8.6957 k = 0.5000 0.0262 0.5753 ( 9362 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1311 -20.1311 -20.1307 -20.1307 -3.9873 -3.9873 1.4718 1.4718 1.7700 1.7700 2.0332 2.0332 7.3133 7.3133 7.6069 7.6069 8.7005 8.7005 8.7281 8.7281 k = 0.5000 0.0350 0.5629 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3090 -20.3090 -20.1312 -20.1312 -20.1307 -20.1307 -3.9905 -3.9905 1.4363 1.4363 1.7718 1.7718 2.0935 2.0935 7.2934 7.2934 7.5787 7.5787 8.7411 8.7411 8.7713 8.7713 k = 0.5000 0.0437 0.5505 ( 9364 PWs) bands (ev): -48.2481 -48.2481 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1307 -20.1307 -3.9946 -3.9946 1.3944 1.3944 1.7844 1.7844 2.1566 2.1566 7.2698 7.2698 7.5454 7.5454 8.7912 8.7912 8.8239 8.8239 k = 0.5000 0.0525 0.5381 ( 9368 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -3.9996 -3.9996 1.3487 1.3487 1.8060 1.8060 2.2218 2.2218 7.2435 7.2435 7.5084 7.5084 8.8496 8.8496 8.8844 8.8844 k = 0.5000 0.0612 0.5258 ( 9358 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0053 -4.0053 1.3012 1.3012 1.8352 1.8352 2.2882 2.2882 7.2156 7.2156 7.4689 7.4689 8.9152 8.9152 8.9515 8.9515 k = 0.5000 0.0700 0.5134 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0117 -4.0117 1.2529 1.2529 1.8710 1.8710 2.3556 2.3556 7.1869 7.1869 7.4278 7.4278 8.9868 8.9868 9.0238 9.0238 k = 0.5000 0.0787 0.5010 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0187 -4.0187 1.2048 1.2048 1.9126 1.9126 2.4235 2.4235 7.1582 7.1582 7.3859 7.3859 9.0633 9.0633 9.1002 9.1002 k = 0.5000 0.0875 0.4887 ( 9356 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0263 -4.0263 1.1574 1.1574 1.9596 1.9596 2.4916 2.4916 7.1301 7.1301 7.3437 7.3437 9.1429 9.1429 9.1794 9.1794 k = 0.5000 0.0962 0.4763 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1304 -20.1304 -4.0343 -4.0343 1.1110 1.1110 2.0115 2.0115 2.5596 2.5596 7.1033 7.1033 7.3018 7.3018 9.2217 9.2217 9.2603 9.2603 k = 0.5000 0.1050 0.4639 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3089 -20.3089 -20.1312 -20.1312 -20.1304 -20.1304 -4.0428 -4.0428 1.0659 1.0659 2.0679 2.0679 2.6274 2.6274 7.0781 7.0781 7.2604 7.2604 9.2875 9.2875 9.3439 9.3439 k = 0.5000 0.1137 0.4515 ( 9358 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0515 -4.0515 1.0223 1.0223 2.1285 2.1285 2.6945 2.6945 7.0550 7.0550 7.2198 7.2198 9.3069 9.3069 9.4323 9.4323 k = 0.5000 0.1225 0.4392 ( 9348 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0605 -4.0605 0.9803 0.9803 2.1930 2.1930 2.7609 2.7609 7.0342 7.0342 7.1802 7.1802 9.2337 9.2337 9.5251 9.5251 k = 0.5000 0.1312 0.4268 ( 9350 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0696 -4.0696 0.9401 0.9401 2.2609 2.2609 2.8263 2.8263 7.0160 7.0160 7.1417 7.1417 9.0867 9.0867 9.6202 9.6202 k = 0.5000 0.1400 0.4144 ( 9332 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0788 -4.0788 0.9017 0.9017 2.3319 2.3319 2.8905 2.8905 7.0005 7.0005 7.1045 7.1045 8.9126 8.9126 9.7162 9.7162 k = 0.5000 0.1487 0.4021 ( 9336 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3088 -20.3088 -20.1313 -20.1313 -20.1301 -20.1301 -4.0879 -4.0879 0.8652 0.8652 2.4054 2.4054 2.9532 2.9532 6.9879 6.9879 7.0685 7.0685 8.7314 8.7314 9.8111 9.8111 k = 0.5000 0.1575 0.3897 ( 9340 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1301 -20.1301 -4.0969 -4.0969 0.8307 0.8307 2.4811 2.4811 3.0143 3.0143 6.9780 6.9780 7.0339 7.0339 8.5503 8.5503 9.9023 9.9023 k = 0.5000 0.1662 0.3773 ( 9346 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1057 -4.1057 0.7982 0.7982 2.5583 2.5583 3.0736 3.0736 6.9704 6.9704 7.0011 7.0011 8.3724 8.3724 9.9857 9.9857 k = 0.5000 0.1750 0.3649 ( 9352 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1143 -4.1143 0.7678 0.7678 2.6364 2.6364 3.1310 3.1310 6.9597 6.9597 6.9752 6.9752 8.1997 8.1997 10.0548 10.0548 k = 0.5000 0.1837 0.3526 ( 9366 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1225 -4.1225 0.7395 0.7395 2.7145 2.7145 3.1863 3.1863 6.9327 6.9327 6.9694 6.9694 8.0336 8.0336 10.1011 10.1011 k = 0.5000 0.1925 0.3402 ( 9364 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1303 -4.1303 0.7134 0.7134 2.7918 2.7918 3.2397 3.2397 6.9020 6.9020 6.9701 6.9701 7.8755 7.8755 10.1172 10.1172 k = 0.5000 0.2012 0.3278 ( 9374 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1376 -4.1376 0.6894 0.6894 2.8672 2.8672 3.2910 3.2910 6.8708 6.8708 6.9737 6.9737 7.7269 7.7269 10.1027 10.1027 k = 0.5000 0.2099 0.3155 ( 9370 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1444 -4.1444 0.6677 0.6677 2.9396 2.9396 3.3402 3.3402 6.8389 6.8389 6.9794 6.9794 7.5894 7.5894 10.0650 10.0650 k = 0.5000 0.2187 0.3031 ( 9370 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1507 -4.1507 0.6481 0.6481 3.0076 3.0076 3.3875 3.3875 6.8057 6.8057 6.9866 6.9866 7.4650 7.4650 10.0140 10.0140 k = 0.5000 0.2274 0.2907 ( 9370 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1563 -4.1563 0.6309 0.6309 3.0700 3.0700 3.4327 3.4327 6.7706 6.7706 6.9950 6.9950 7.3555 7.3555 9.9578 9.9578 k = 0.5000 0.2362 0.2784 ( 9370 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1612 -4.1612 0.6159 0.6159 3.1255 3.1255 3.4754 3.4754 6.7332 6.7332 7.0038 7.0038 7.2628 7.2628 9.9020 9.9020 k = 0.5000 0.2449 0.2660 ( 9364 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1655 -4.1655 0.6031 0.6031 3.1732 3.1732 3.5151 3.5151 6.6942 6.6942 7.0126 7.0126 7.1879 7.1879 9.8501 9.8501 k = 0.5000 0.2537 0.2536 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1690 -4.1690 0.5927 0.5927 3.2123 3.2123 3.5506 3.5506 6.6554 6.6554 7.0207 7.0207 7.1304 7.1304 9.8049 9.8049 k = 0.5000 0.2624 0.2412 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1718 -4.1718 0.5846 0.5846 3.2427 3.2427 3.5806 3.5806 6.6199 6.6199 7.0274 7.0274 7.0891 7.0891 9.7680 9.7680 k = 0.5000 0.2712 0.2289 ( 9374 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1738 -4.1738 0.5788 0.5788 3.2642 3.2642 3.6035 3.6035 6.5913 6.5913 7.0318 7.0318 7.0624 7.0624 9.7408 9.7408 k = 0.5000 0.2799 0.2165 ( 9370 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1750 -4.1750 0.5753 0.5753 3.2770 3.2770 3.6179 3.6179 6.5727 6.5727 7.0324 7.0324 7.0494 7.0494 9.7242 9.7242 k = 0.5000 0.2887 0.2041 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 k = 0.5000 0.2887 0.2041 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1754 -4.1754 0.5742 0.5742 3.2813 3.2813 3.6228 3.6228 6.5663 6.5663 7.0312 7.0312 7.0466 7.0466 9.7186 9.7186 k = 0.4957 0.2862 0.2182 ( 9368 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1296 -20.1296 -4.1750 -4.1750 0.5753 0.5753 3.2771 3.2771 3.6180 3.6180 6.5726 6.5726 7.0324 7.0324 7.0492 7.0492 9.7240 9.7240 k = 0.4914 0.2837 0.2323 ( 9371 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1738 -4.1738 0.5787 0.5787 3.2647 3.2647 3.6040 3.6040 6.5906 6.5906 7.0324 7.0324 7.0613 7.0613 9.7402 9.7402 k = 0.4871 0.2812 0.2464 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1719 -4.1719 0.5843 0.5843 3.2438 3.2438 3.5818 3.5818 6.6180 6.6180 7.0309 7.0309 7.0848 7.0848 9.7666 9.7666 k = 0.4828 0.2787 0.2604 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1692 -4.1692 0.5922 0.5922 3.2142 3.2142 3.5527 3.5527 6.6506 6.6506 7.0327 7.0327 7.1186 7.1186 9.8025 9.8025 k = 0.4784 0.2762 0.2745 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1658 -4.1658 0.6023 0.6023 3.1759 3.1759 3.5184 3.5184 6.6813 6.6813 7.0443 7.0443 7.1619 7.1619 9.8465 9.8465 k = 0.4741 0.2737 0.2886 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1616 -4.1616 0.6147 0.6147 3.1290 3.1290 3.4805 3.4805 6.7017 6.7017 7.0735 7.0735 7.2143 7.2143 9.8969 9.8969 k = 0.4698 0.2713 0.3027 ( 9369 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1297 -20.1297 -4.1568 -4.1568 0.6292 0.6292 3.0737 3.0737 3.4405 3.4405 6.7060 6.7060 7.1254 7.1254 7.2755 7.2755 9.9508 9.9508 k = 0.4655 0.2688 0.3167 ( 9368 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1514 -4.1514 0.6460 0.6460 3.0108 3.0108 3.3994 3.3994 6.6944 6.6944 7.1988 7.1988 7.3451 7.3451 10.0038 10.0038 k = 0.4612 0.2663 0.3308 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1587 -42.1587 -20.3086 -20.3086 -20.1314 -20.1314 -20.1298 -20.1298 -4.1453 -4.1453 0.6650 0.6650 2.9413 2.9413 3.3578 3.3578 6.6707 6.6707 7.2891 7.2891 7.4229 7.4229 10.0474 10.0474 k = 0.4569 0.2638 0.3449 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1314 -20.1314 -20.1298 -20.1298 -4.1387 -4.1387 0.6861 0.6861 2.8665 2.8665 3.3161 3.3161 6.6389 6.6389 7.3917 7.3917 7.5087 7.5087 10.0675 10.0675 k = 0.4526 0.2613 0.3590 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1315 -4.1315 0.7094 0.7094 2.7874 2.7874 3.2745 3.2745 6.6015 6.6015 7.5030 7.5030 7.6025 7.6025 10.0472 10.0472 k = 0.4483 0.2588 0.3731 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1299 -20.1299 -4.1240 -4.1240 0.7348 0.7348 2.7052 2.7052 3.2331 3.2331 6.5604 6.5604 7.6200 7.6200 7.7047 7.7047 9.9833 9.9833 k = 0.4440 0.2563 0.3871 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1160 -4.1160 0.7623 0.7623 2.6210 2.6210 3.1920 3.1920 6.5168 6.5168 7.7402 7.7402 7.8158 7.8158 9.8891 9.8891 k = 0.4397 0.2538 0.4012 ( 9359 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1300 -20.1300 -4.1077 -4.1077 0.7918 0.7918 2.5357 2.5357 3.1514 3.1514 6.4715 6.4715 7.8620 7.8620 7.9360 7.9360 9.7786 9.7786 k = 0.4353 0.2513 0.4153 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3087 -20.3087 -20.1313 -20.1313 -20.1301 -20.1301 -4.0991 -4.0991 0.8234 0.8234 2.4502 2.4502 3.1113 3.1113 6.4252 6.4252 7.9848 7.9848 8.0644 8.0644 9.6603 9.6603 k = 0.4310 0.2489 0.4294 ( 9357 PWs) bands (ev): -48.2482 -48.2482 -42.1587 -42.1587 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1301 -20.1301 -4.0904 -4.0904 0.8569 0.8569 2.3650 2.3650 3.0718 3.0718 6.3783 6.3783 8.1096 8.1096 8.1989 8.1989 9.5385 9.5385 k = 0.4267 0.2464 0.4434 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0816 -4.0816 0.8923 0.8923 2.2809 2.2809 3.0332 3.0332 6.3311 6.3311 8.2372 8.2372 8.3378 8.3378 9.4157 9.4157 k = 0.4224 0.2439 0.4575 ( 9361 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1586 -42.1586 -20.3088 -20.3088 -20.1313 -20.1313 -20.1302 -20.1302 -4.0728 -4.0728 0.9296 0.9296 2.1984 2.1984 2.9956 2.9956 6.2841 6.2841 8.3679 8.3679 8.4794 8.4794 9.2936 9.2936 k = 0.4181 0.2414 0.4716 ( 9365 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0641 -4.0641 0.9686 0.9686 2.1180 2.1180 2.9590 2.9590 6.2374 6.2374 8.5019 8.5019 8.6219 8.6219 9.1739 9.1739 k = 0.4138 0.2389 0.4857 ( 9360 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0556 -4.0556 1.0093 1.0093 2.0402 2.0402 2.9236 2.9236 6.1912 6.1912 8.6388 8.6388 8.7611 8.7611 9.0609 9.0609 k = 0.4095 0.2364 0.4998 ( 9358 PWs) bands (ev): -48.2482 -48.2482 -42.1588 -42.1588 -42.1585 -42.1585 -20.3088 -20.3088 -20.1313 -20.1313 -20.1303 -20.1303 -4.0474 -4.0474 1.0514 1.0514 1.9654 1.9654 2.8896 2.8896 6.1457 6.1457 8.7762 8.7762 8.8602 8.8602 8.9931 8.9931 k = 0.4052 0.2339 0.5138 ( 9363 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3089 -20.3089 -20.1313 -20.1313 -20.1304 -20.1304 -4.0395 -4.0395 1.0950 1.0950 1.8941 1.8941 2.8570 2.8570 6.1010 6.1010 8.7874 8.7874 8.9273 8.9273 9.0882 9.0882 k = 0.4009 0.2314 0.5279 ( 9362 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1585 -42.1585 -20.3089 -20.3089 -20.1313 -20.1313 -20.1304 -20.1304 -4.0322 -4.0322 1.1395 1.1395 1.8269 1.8269 2.8260 2.8260 6.0574 6.0574 8.6828 8.6828 9.0698 9.0698 9.2271 9.2271 k = 0.3966 0.2289 0.5420 ( 9356 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3089 -20.3089 -20.1313 -20.1313 -20.1305 -20.1305 -4.0255 -4.0255 1.1847 1.1847 1.7644 1.7644 2.7966 2.7966 6.0148 6.0148 8.5741 8.5741 9.2146 9.2146 9.3695 9.3695 k = 0.3922 0.2265 0.5561 ( 9354 PWs) bands (ev): -48.2482 -48.2482 -42.1589 -42.1589 -42.1584 -42.1584 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0196 -4.0196 1.2298 1.2298 1.7074 1.7074 2.7690 2.7690 5.9735 5.9735 8.4665 8.4665 9.3581 9.3581 9.5109 9.5109 k = 0.3879 0.2240 0.5701 ( 9355 PWs) bands (ev): -48.2482 -48.2482 -42.1590 -42.1590 -42.1584 -42.1584 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0144 -4.0144 1.2736 1.2736 1.6574 1.6574 2.7433 2.7433 5.9335 5.9335 8.3612 8.3612 9.4965 9.4965 9.6497 9.6497 k = 0.3836 0.2215 0.5842 ( 9341 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0102 -4.0102 1.3136 1.3136 1.6170 1.6170 2.7195 2.7195 5.8949 5.8949 8.2586 8.2586 9.6236 9.6236 9.7844 9.7844 k = 0.3793 0.2190 0.5983 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1590 -42.1590 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1305 -20.1305 -4.0070 -4.0070 1.3449 1.3449 1.5911 1.5911 2.6977 2.6977 5.8578 5.8578 8.1589 8.1589 9.7311 9.7311 9.9091 9.9091 k = 0.3750 0.2165 0.6124 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.6250-0.0722 0.4082 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1583 -42.1583 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0050 -4.0050 1.3609 1.3609 1.5865 1.5865 2.6779 2.6779 5.8224 5.8224 8.0623 8.0623 9.8112 9.8112 10.0025 10.0025 k = 0.6176-0.0849 0.4082 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1591 -42.1591 -42.1582 -42.1582 -20.3089 -20.3089 -20.1312 -20.1312 -20.1306 -20.1306 -4.0028 -4.0028 1.3661 1.3661 1.6083 1.6083 2.6469 2.6469 5.7625 5.7625 7.9043 7.9043 9.9221 9.9221 10.1189 10.1189 k = 0.6103-0.0976 0.4082 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1592 -42.1592 -42.1581 -42.1581 -20.3090 -20.3090 -20.1312 -20.1312 -20.1306 -20.1306 -4.0014 -4.0014 1.3609 1.3609 1.6453 1.6453 2.6179 2.6179 5.7008 5.7008 7.7548 7.7548 10.0341 10.0341 10.2373 10.2373 k = 0.6029-0.1104 0.4082 ( 9332 PWs) bands (ev): -48.2481 -48.2481 -42.1592 -42.1592 -42.1581 -42.1581 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0006 -4.0006 1.3492 1.3492 1.6931 1.6931 2.5907 2.5907 5.6372 5.6372 7.6145 7.6145 10.1470 10.1470 10.3575 10.3575 k = 0.5956-0.1231 0.4082 ( 9330 PWs) bands (ev): -48.2481 -48.2481 -42.1593 -42.1593 -42.1580 -42.1580 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0003 -4.0003 1.3345 1.3345 1.7475 1.7475 2.5657 2.5657 5.5716 5.5716 7.4837 7.4837 10.2603 10.2603 10.4791 10.4791 k = 0.5882-0.1358 0.4082 ( 9340 PWs) bands (ev): -48.2481 -48.2481 -42.1593 -42.1593 -42.1580 -42.1580 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0004 -4.0004 1.3188 1.3188 1.8061 1.8061 2.5429 2.5429 5.5041 5.5041 7.3632 7.3632 10.3737 10.3737 10.6016 10.6016 k = 0.5809-0.1486 0.4082 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1594 -42.1594 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0009 -4.0009 1.3030 1.3030 1.8670 1.8670 2.5225 2.5225 5.4350 5.4350 7.2531 7.2531 10.4867 10.4867 10.7247 10.7247 k = 0.5735-0.1613 0.4082 ( 9346 PWs) bands (ev): -48.2481 -48.2481 -42.1594 -42.1594 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0016 -4.0016 1.2879 1.2879 1.9285 1.9285 2.5047 2.5047 5.3647 5.3647 7.1537 7.1537 10.5987 10.5987 10.8477 10.8477 k = 0.5662-0.1741 0.4082 ( 9350 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1579 -42.1579 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0025 -4.0025 1.2737 1.2737 1.9892 1.9892 2.4898 2.4898 5.2941 5.2941 7.0651 7.0651 10.7089 10.7089 10.9698 10.9698 k = 0.5588-0.1868 0.4082 ( 9358 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0035 -4.0035 1.2607 1.2607 2.0475 2.0475 2.4782 2.4782 5.2242 5.2242 6.9872 6.9872 10.8161 10.8161 11.0901 11.0901 k = 0.5515-0.1995 0.4082 ( 9354 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0046 -4.0046 1.2491 1.2491 2.1016 2.1016 2.4704 2.4704 5.1563 5.1563 6.9197 6.9197 10.9193 10.9193 11.2073 11.2073 k = 0.5441-0.2123 0.4082 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1595 -42.1595 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0056 -4.0056 1.2389 1.2389 2.1496 2.1496 2.4670 2.4670 5.0921 5.0921 6.8623 6.8623 11.0167 11.0167 11.3198 11.3198 k = 0.5368-0.2250 0.4082 ( 9360 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1578 -42.1578 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0066 -4.0066 1.2302 1.2302 2.1897 2.1897 2.4685 2.4685 5.0332 5.0332 6.8147 6.8147 11.1063 11.1063 11.4253 11.4253 k = 0.5294-0.2377 0.4082 ( 9352 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0074 -4.0074 1.2230 1.2230 2.2206 2.2206 2.4744 2.4744 4.9816 4.9816 6.7764 6.7764 11.1858 11.1858 11.5208 11.5208 k = 0.5221-0.2505 0.4082 ( 9356 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0081 -4.0081 1.2174 1.2174 2.2423 2.2423 2.4833 2.4833 4.9390 4.9390 6.7470 6.7470 11.2523 11.2523 11.6026 11.6026 k = 0.5147-0.2632 0.4082 ( 9368 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0087 -4.0087 1.2134 1.2134 2.2559 2.2559 2.4927 2.4927 4.9071 4.9071 6.7263 6.7263 11.3028 11.3028 11.6662 11.6662 k = 0.5074-0.2759 0.4082 ( 9380 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0090 -4.0090 1.2110 1.2110 2.2633 2.2633 2.4998 2.4998 4.8874 4.8874 6.7139 6.7139 11.3345 11.3345 11.7069 11.7069 k = 0.5000-0.2887 0.4082 ( 9384 PWs) bands (ev): -48.2481 -48.2481 -42.1596 -42.1596 -42.1577 -42.1577 -20.3090 -20.3090 -20.1313 -20.1313 -20.1306 -20.1306 -4.0091 -4.0091 1.2102 1.2102 2.2656 2.2656 2.5023 2.5023 4.8807 4.8807 6.7098 6.7098 11.3453 11.3453 11.7209 11.7209 Writing output data file NaLi2Sb.save init_run : 0.22s CPU 0.34s WALL ( 1 calls) electrons : 100.12s CPU 101.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 100.11s CPU 101.40s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 314 calls) cegterg : 88.14s CPU 88.89s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 70.28s CPU 70.77s WALL ( 5480 calls) s_psi : 1.51s CPU 1.51s WALL ( 5480 calls) g_psi : 0.18s CPU 0.23s WALL ( 4831 calls) cdiaghg : 16.46s CPU 16.53s WALL ( 5145 calls) cegterg:over : 3.11s CPU 3.21s WALL ( 4831 calls) cegterg:upda : 3.16s CPU 3.50s WALL ( 4831 calls) cegterg:last : 1.74s CPU 1.63s WALL ( 963 calls) cdiaghg:chol : 0.98s CPU 1.02s WALL ( 5145 calls) cdiaghg:inve : 0.25s CPU 0.30s WALL ( 5145 calls) cdiaghg:para : 1.08s CPU 1.06s WALL ( 10290 calls) Called by h_psi: h_psi:vloc : 65.95s CPU 66.60s WALL ( 5480 calls) h_psi:vnl : 4.20s CPU 3.97s WALL ( 5480 calls) add_vuspsi : 2.02s CPU 1.79s WALL ( 5480 calls) General routines calbec : 2.16s CPU 2.17s WALL ( 5480 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 62.66s CPU 63.15s WALL ( 357568 calls) davcio : 0.19s CPU 0.24s WALL ( 628 calls) Parallel routines fft_scatter : 20.28s CPU 20.34s WALL ( 357583 calls) PWSCF : 1m54.81s CPU 2m 6.41s WALL This run was terminated on: 20:17:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=