Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:18:41 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: ./Li3Sb.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 60 60 16 1863 1863 271 Max 61 61 17 1867 1867 277 Sum 2185 2185 595 67097 67097 9841 bravais-lattice index = 14 lattice parameter (alat) = 8.7644 a.u. unit-cell volume = 476.0465 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.764385 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 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= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031250 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031250 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031250 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031250 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031250 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031250 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031250 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031250 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031250 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031250 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031250 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031250 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031250 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031250 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031250 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031250 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031250 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031250 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031250 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031250 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031250 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031250 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031250 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031250 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031250 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031250 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031250 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031250 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031250 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031250 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031250 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031250 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031250 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031250 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031250 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031250 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031250 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031250 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031250 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031250 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031250 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031250 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031250 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031250 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031250 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031250 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031250 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031250 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031250 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031250 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031250 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031250 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031250 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031250 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031250 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031250 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031250 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031250 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031250 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031250 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031250 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031250 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031250 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031250 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031250 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031250 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031250 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031250 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031250 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031250 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031250 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031250 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031250 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031250 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031250 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031250 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031250 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031250 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031250 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031250 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031250 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031250 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031250 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031250 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031250 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031250 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031250 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031250 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031250 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031250 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031250 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031250 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031250 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031250 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031250 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031250 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031250 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031250 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031250 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031250 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031250 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031250 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031250 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031250 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031250 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031250 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031250 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031250 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031250 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031250 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031250 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031250 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031250 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031250 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031250 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031250 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031250 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031250 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031250 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031250 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031250 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031250 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031250 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031250 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031250 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031250 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031250 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0031250 k( 147) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0031250 k( 148) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0031250 k( 149) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0031250 k( 150) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0031250 k( 151) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0031250 k( 152) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0031250 k( 153) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0031250 k( 154) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0031250 k( 155) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0031250 k( 156) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0031250 k( 157) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0031250 k( 158) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0031250 k( 159) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0031250 k( 160) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0031250 k( 161) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0031250 k( 162) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0031250 k( 163) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0031250 k( 164) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0031250 k( 165) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0031250 k( 166) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0031250 k( 167) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0031250 k( 168) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0031250 k( 169) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0031250 k( 170) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0031250 k( 171) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0031250 k( 172) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0031250 k( 173) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0031250 k( 174) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0031250 k( 175) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0031250 k( 176) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0031250 k( 177) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0031250 k( 178) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0031250 k( 179) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0031250 k( 180) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0031250 k( 181) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0031250 k( 182) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0031250 k( 183) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0031250 k( 184) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0031250 k( 185) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0031250 k( 186) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0031250 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 188) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 189) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0031250 k( 190) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0031250 k( 191) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0031250 k( 192) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0031250 k( 193) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0031250 k( 194) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0031250 k( 195) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0031250 k( 196) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0031250 k( 197) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0031250 k( 198) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0031250 k( 199) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0031250 k( 200) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0031250 k( 201) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0031250 k( 202) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0031250 k( 203) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0031250 k( 204) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0031250 k( 205) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0031250 k( 206) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0031250 k( 207) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0031250 k( 208) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0031250 k( 209) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0031250 k( 210) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0031250 k( 211) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0031250 k( 212) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0031250 k( 213) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0031250 k( 214) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0031250 k( 215) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0031250 k( 216) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0031250 k( 217) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0031250 k( 218) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 219) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 220) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031250 k( 221) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031250 k( 222) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031250 k( 223) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031250 k( 224) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031250 k( 225) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031250 k( 226) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031250 k( 227) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031250 k( 228) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031250 k( 229) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031250 k( 230) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031250 k( 231) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031250 k( 232) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031250 k( 233) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031250 k( 234) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031250 k( 235) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031250 k( 236) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 237) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 238) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031250 k( 239) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031250 k( 240) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031250 k( 241) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031250 k( 242) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031250 k( 243) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031250 k( 244) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031250 k( 245) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031250 k( 246) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031250 k( 247) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031250 k( 248) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031250 k( 249) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031250 k( 250) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031250 k( 251) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031250 k( 252) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031250 k( 253) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031250 k( 254) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031250 k( 255) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031250 k( 256) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031250 k( 257) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031250 k( 258) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031250 k( 259) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031250 k( 260) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031250 k( 261) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031250 k( 262) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031250 k( 263) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031250 k( 264) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031250 k( 265) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031250 k( 266) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031250 k( 267) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031250 k( 268) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031250 k( 269) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031250 k( 270) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 273) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0031250 k( 274) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0031250 k( 275) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0031250 k( 276) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0031250 k( 277) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0031250 k( 278) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0031250 k( 279) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0031250 k( 280) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0031250 k( 281) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0031250 k( 282) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0031250 k( 283) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0031250 k( 284) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0031250 k( 285) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0031250 k( 286) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0031250 k( 287) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0031250 k( 288) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0031250 k( 289) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0031250 k( 290) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0031250 k( 291) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0031250 k( 292) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0031250 k( 293) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0031250 k( 294) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0031250 k( 295) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0031250 k( 296) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0031250 k( 297) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0031250 k( 298) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0031250 k( 299) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0031250 k( 300) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0031250 k( 301) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0031250 k( 302) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 303) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 304) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031250 k( 305) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031250 k( 306) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031250 k( 307) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031250 k( 308) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031250 k( 309) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031250 k( 310) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031250 k( 311) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031250 k( 312) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031250 k( 313) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031250 k( 314) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031250 k( 315) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031250 k( 316) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031250 k( 317) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031250 k( 318) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031250 k( 319) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031250 k( 320) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031250 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031250 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031250 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031250 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0031250 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031250 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031250 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031250 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031250 k( 19) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0031250 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031250 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031250 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031250 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031250 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031250 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031250 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031250 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031250 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031250 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031250 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031250 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031250 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031250 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031250 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031250 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031250 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031250 k( 37) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0031250 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031250 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031250 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031250 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031250 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031250 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031250 k( 44) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0031250 k( 45) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0031250 k( 46) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0031250 k( 47) = ( 0.4791667 -0.0000000 0.4791667), wk = 0.0031250 k( 48) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0031250 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031250 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031250 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031250 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031250 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031250 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031250 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031250 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031250 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031250 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031250 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031250 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031250 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031250 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031250 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031250 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031250 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031250 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031250 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031250 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031250 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031250 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031250 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031250 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031250 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031250 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031250 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031250 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031250 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031250 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031250 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031250 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031250 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031250 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058824), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558824), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058824), wk = 0.0031250 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031250 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031250 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031250 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031250 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031250 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031250 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031250 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031250 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031250 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031250 k( 141) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0031250 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031250 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031250 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031250 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031250 k( 149) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031250 k( 150) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031250 k( 151) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031250 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031250 k( 153) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031250 k( 154) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031250 k( 155) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031250 k( 156) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031250 k( 157) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031250 k( 158) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031250 k( 159) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031250 k( 160) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031250 k( 161) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031250 k( 162) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0031250 k( 163) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031250 k( 164) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031250 k( 165) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031250 k( 166) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031250 k( 167) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031250 k( 168) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031250 k( 169) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031250 k( 170) = ( 0.2976190 0.2976190 0.2976191), wk = 0.0031250 k( 171) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031250 k( 172) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031250 k( 173) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031250 k( 174) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031250 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031250 k( 176) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031250 k( 177) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031250 k( 178) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031250 k( 179) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031250 k( 180) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031250 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031250 k( 182) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031250 k( 183) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0031250 k( 184) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031250 k( 185) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031250 k( 186) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031250 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0031250 k( 190) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0031250 k( 191) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0031250 k( 192) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0031250 k( 193) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0031250 k( 194) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0031250 k( 195) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0031250 k( 196) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0031250 k( 197) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0031250 k( 198) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0031250 k( 199) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0031250 k( 200) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0031250 k( 201) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0031250 k( 202) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0031250 k( 203) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0031250 k( 204) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0031250 k( 205) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0031250 k( 206) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0031250 k( 207) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0031250 k( 208) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0031250 k( 209) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0031250 k( 210) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0031250 k( 211) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0031250 k( 212) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0031250 k( 213) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0031250 k( 214) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0031250 k( 215) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0031250 k( 216) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0031250 k( 217) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0031250 k( 218) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 219) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 220) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031250 k( 221) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031250 k( 222) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031250 k( 223) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031250 k( 224) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031250 k( 225) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031250 k( 226) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031250 k( 227) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031250 k( 228) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031250 k( 229) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031250 k( 230) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031250 k( 231) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031250 k( 232) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031250 k( 233) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031250 k( 234) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031250 k( 235) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031250 k( 236) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 237) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 238) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031250 k( 239) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031250 k( 240) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031250 k( 241) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031250 k( 242) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031250 k( 243) = ( 0.5000000 0.2941177 0.7058824), wk = 0.0031250 k( 244) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031250 k( 245) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031250 k( 246) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031250 k( 247) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031250 k( 248) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031250 k( 249) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031250 k( 250) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031250 k( 251) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031250 k( 252) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031250 k( 253) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031250 k( 254) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031250 k( 255) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031250 k( 256) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031250 k( 257) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031250 k( 258) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031250 k( 259) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031250 k( 260) = ( 0.5000000 0.4191177 0.5808824), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031250 k( 266) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031250 k( 267) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031250 k( 268) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031250 k( 269) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031250 k( 270) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031250 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0031250 k( 274) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0031250 k( 275) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0031250 k( 276) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0031250 k( 277) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0031250 k( 278) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0031250 k( 279) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0031250 k( 280) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0031250 k( 281) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0031250 k( 282) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0031250 k( 283) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0031250 k( 284) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0031250 k( 285) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0031250 k( 286) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0031250 k( 287) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0031250 k( 288) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0031250 k( 289) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0031250 k( 290) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0031250 k( 291) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0031250 k( 292) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0031250 k( 293) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0031250 k( 294) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0031250 k( 295) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0031250 k( 296) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0031250 k( 297) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0031250 k( 298) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0031250 k( 299) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0031250 k( 300) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0031250 k( 301) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0031250 k( 302) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 303) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 304) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031250 k( 305) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031250 k( 306) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031250 k( 307) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031250 k( 308) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031250 k( 309) = ( 0.5808823 0.1617647 0.5808824), wk = 0.0031250 k( 310) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031250 k( 311) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031250 k( 312) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031250 k( 313) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031250 k( 314) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031250 k( 315) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031250 k( 316) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031250 k( 317) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031250 k( 318) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031250 k( 319) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031250 k( 320) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 Dense grid: 67097 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 470, 22) NL pseudopotentials 0.27 Mb ( 235, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1864) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 470, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 76, 2, 22) The potential is recalculated from file : ./Li3Sb.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.4 secs Computing kpt #: 19 total cpu time spent up to now is 6.7 secs Computing kpt #: 20 total cpu time spent up to now is 6.9 secs Computing kpt #: 21 total cpu time spent up to now is 7.2 secs Computing kpt #: 22 total cpu time spent up to now is 7.5 secs Computing kpt #: 23 total cpu time spent up to now is 7.8 secs Computing kpt #: 24 total cpu time spent up to now is 8.0 secs Computing kpt #: 25 total cpu time spent up to now is 8.3 secs Computing kpt #: 26 total cpu time spent up to now is 8.6 secs Computing kpt #: 27 total cpu time spent up to now is 8.9 secs Computing kpt #: 28 total cpu time spent up to now is 9.2 secs Computing kpt #: 29 total cpu time spent up to now is 9.4 secs Computing kpt #: 30 total cpu time spent up to now is 9.7 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.3 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.1 secs Computing kpt #: 36 total cpu time spent up to now is 11.3 secs Computing kpt #: 37 total cpu time spent up to now is 11.6 secs Computing kpt #: 38 total cpu time spent up to now is 11.8 secs Computing kpt #: 39 total cpu time spent up to now is 12.1 secs Computing kpt #: 40 total cpu time spent up to now is 12.3 secs Computing kpt #: 41 total cpu time spent up to now is 12.6 secs Computing kpt #: 42 total cpu time spent up to now is 12.8 secs Computing kpt #: 43 total cpu time spent up to now is 13.1 secs Computing kpt #: 44 total cpu time spent up to now is 13.3 secs Computing kpt #: 45 total cpu time spent up to now is 13.6 secs Computing kpt #: 46 total cpu time spent up to now is 13.8 secs Computing kpt #: 47 total cpu time spent up to now is 14.0 secs Computing kpt #: 48 total cpu time spent up to now is 14.3 secs Computing kpt #: 49 total cpu time spent up to now is 14.5 secs Computing kpt #: 50 total cpu time spent up to now is 14.8 secs Computing kpt #: 51 total cpu time spent up to now is 15.0 secs Computing kpt #: 52 total cpu time spent up to now is 15.3 secs Computing kpt #: 53 total cpu time spent up to now is 15.5 secs Computing kpt #: 54 total cpu time spent up to now is 15.8 secs Computing kpt #: 55 total cpu time spent up to now is 16.0 secs Computing kpt #: 56 total cpu time spent up to now is 16.3 secs Computing kpt #: 57 total cpu time spent up to now is 16.5 secs Computing kpt #: 58 total cpu time spent up to now is 16.8 secs Computing kpt #: 59 total cpu time spent up to now is 17.1 secs Computing kpt #: 60 total cpu time spent up to now is 17.4 secs Computing kpt #: 61 total cpu time spent up to now is 17.7 secs Computing kpt #: 62 total cpu time spent up to now is 17.9 secs Computing kpt #: 63 total cpu time spent up to now is 18.2 secs Computing kpt #: 64 total cpu time spent up to now is 18.4 secs Computing kpt #: 65 total cpu time spent up to now is 18.7 secs Computing kpt #: 66 total cpu time spent up to now is 18.9 secs Computing kpt #: 67 total cpu time spent up to now is 19.2 secs Computing kpt #: 68 total cpu time spent up to now is 19.4 secs Computing kpt #: 69 total cpu time spent up to now is 19.7 secs Computing kpt #: 70 total cpu time spent up to now is 19.9 secs Computing kpt #: 71 total cpu time spent up to now is 20.1 secs Computing kpt #: 72 total cpu time spent up to now is 20.4 secs Computing kpt #: 73 total cpu time spent up to now is 20.6 secs Computing kpt #: 74 total cpu time spent up to now is 20.8 secs Computing kpt #: 75 total cpu time spent up to now is 21.1 secs Computing kpt #: 76 total cpu time spent up to now is 21.3 secs Computing kpt #: 77 total cpu time spent up to now is 21.5 secs Computing kpt #: 78 total cpu time spent up to now is 21.8 secs Computing kpt #: 79 total cpu time spent up to now is 22.0 secs Computing kpt #: 80 total cpu time spent up to now is 22.3 secs Computing kpt #: 81 total cpu time spent up to now is 22.5 secs Computing kpt #: 82 total cpu time spent up to now is 22.8 secs Computing kpt #: 83 total cpu time spent up to now is 23.0 secs Computing kpt #: 84 total cpu time spent up to now is 23.3 secs Computing kpt #: 85 total cpu time spent up to now is 23.5 secs Computing kpt #: 86 total cpu time spent up to now is 23.8 secs Computing kpt #: 87 total cpu time spent up to now is 24.1 secs Computing kpt #: 88 total cpu time spent up to now is 24.3 secs Computing kpt #: 89 total cpu time spent up to now is 24.6 secs Computing kpt #: 90 total cpu time spent up to now is 24.9 secs Computing kpt #: 91 total cpu time spent up to now is 25.1 secs Computing kpt #: 92 total cpu time spent up to now is 25.4 secs Computing kpt #: 93 total cpu time spent up to now is 25.6 secs Computing kpt #: 94 total cpu time spent up to now is 25.9 secs Computing kpt #: 95 total cpu time spent up to now is 26.2 secs Computing kpt #: 96 total cpu time spent up to now is 26.4 secs Computing kpt #: 97 total cpu time spent up to now is 26.7 secs Computing kpt #: 98 total cpu time spent up to now is 27.0 secs Computing kpt #: 99 total cpu time spent up to now is 27.2 secs Computing kpt #: 100 total cpu time spent up to now is 27.5 secs Computing kpt #: 101 total cpu time spent up to now is 27.8 secs Computing kpt #: 102 total cpu time spent up to now is 28.1 secs Computing kpt #: 103 total cpu time spent up to now is 28.4 secs Computing kpt #: 104 total cpu time spent up to now is 28.7 secs Computing kpt #: 105 total cpu time spent up to now is 28.9 secs Computing kpt #: 106 total cpu time spent up to now is 29.2 secs Computing kpt #: 107 total cpu time spent up to now is 29.5 secs Computing kpt #: 108 total cpu time spent up to now is 29.8 secs Computing kpt #: 109 total cpu time spent up to now is 30.0 secs Computing kpt #: 110 total cpu time spent up to now is 30.3 secs Computing kpt #: 111 total cpu time spent up to now is 30.6 secs Computing kpt #: 112 total cpu time spent up to now is 30.8 secs Computing kpt #: 113 total cpu time spent up to now is 31.1 secs Computing kpt #: 114 total cpu time spent up to now is 31.4 secs Computing kpt #: 115 total cpu time spent up to now is 31.7 secs Computing kpt #: 116 total cpu time spent up to now is 32.0 secs Computing kpt #: 117 total cpu time spent up to now is 32.2 secs Computing kpt #: 118 total cpu time spent up to now is 32.5 secs Computing kpt #: 119 total cpu time spent up to now is 32.8 secs Computing kpt #: 120 total cpu time spent up to now is 33.1 secs Computing kpt #: 121 total cpu time spent up to now is 33.9 secs Computing kpt #: 122 total cpu time spent up to now is 34.2 secs Computing kpt #: 123 total cpu time spent up to now is 34.5 secs Computing kpt #: 124 total cpu time spent up to now is 34.8 secs Computing kpt #: 125 total cpu time spent up to now is 35.1 secs Computing kpt #: 126 total cpu time spent up to now is 35.3 secs Computing kpt #: 127 total cpu time spent up to now is 35.7 secs Computing kpt #: 128 total cpu time spent up to now is 36.0 secs Computing kpt #: 129 total cpu time spent up to now is 36.2 secs Computing kpt #: 130 total cpu time spent up to now is 36.5 secs Computing kpt #: 131 total cpu time spent up to now is 36.8 secs Computing kpt #: 132 total cpu time spent up to now is 37.1 secs Computing kpt #: 133 total cpu time spent up to now is 37.3 secs Computing kpt #: 134 total cpu time spent up to now is 37.6 secs Computing kpt #: 135 total cpu time spent up to now is 37.9 secs Computing kpt #: 136 total cpu time spent up to now is 38.1 secs Computing kpt #: 137 total cpu time spent up to now is 38.4 secs Computing kpt #: 138 total cpu time spent up to now is 38.6 secs Computing kpt #: 139 total cpu time spent up to now is 38.9 secs Computing kpt #: 140 total cpu time spent up to now is 39.1 secs Computing kpt #: 141 total cpu time spent up to now is 39.4 secs Computing kpt #: 142 total cpu time spent up to now is 39.6 secs Computing kpt #: 143 total cpu time spent up to now is 39.9 secs Computing kpt #: 144 total cpu time spent up to now is 40.1 secs Computing kpt #: 145 total cpu time spent up to now is 40.4 secs Computing kpt #: 146 total cpu time spent up to now is 40.6 secs Computing kpt #: 147 total cpu time spent up to now is 40.9 secs Computing kpt #: 148 total cpu time spent up to now is 41.1 secs Computing kpt #: 149 total cpu time spent up to now is 41.4 secs Computing kpt #: 150 total cpu time spent up to now is 41.7 secs Computing kpt #: 151 total cpu time spent up to now is 41.9 secs Computing kpt #: 152 total cpu time spent up to now is 42.2 secs Computing kpt #: 153 total cpu time spent up to now is 42.4 secs Computing kpt #: 154 total cpu time spent up to now is 42.7 secs Computing kpt #: 155 total cpu time spent up to now is 43.0 secs Computing kpt #: 156 total cpu time spent up to now is 43.2 secs Computing kpt #: 157 total cpu time spent up to now is 43.5 secs Computing kpt #: 158 total cpu time spent up to now is 43.7 secs Computing kpt #: 159 total cpu time spent up to now is 44.0 secs Computing kpt #: 160 total cpu time spent up to now is 44.3 secs Computing kpt #: 161 total cpu time spent up to now is 44.6 secs Computing kpt #: 162 total cpu time spent up to now is 44.9 secs Computing kpt #: 163 total cpu time spent up to now is 45.2 secs Computing kpt #: 164 total cpu time spent up to now is 45.6 secs Computing kpt #: 165 total cpu time spent up to now is 45.9 secs Computing kpt #: 166 total cpu time spent up to now is 46.2 secs Computing kpt #: 167 total cpu time spent up to now is 46.4 secs Computing kpt #: 168 total cpu time spent up to now is 46.7 secs Computing kpt #: 169 total cpu time spent up to now is 47.0 secs Computing kpt #: 170 total cpu time spent up to now is 47.3 secs Computing kpt #: 171 total cpu time spent up to now is 47.6 secs Computing kpt #: 172 total cpu time spent up to now is 47.9 secs Computing kpt #: 173 total cpu time spent up to now is 48.1 secs Computing kpt #: 174 total cpu time spent up to now is 48.4 secs Computing kpt #: 175 total cpu time spent up to now is 48.7 secs Computing kpt #: 176 total cpu time spent up to now is 48.9 secs Computing kpt #: 177 total cpu time spent up to now is 49.2 secs Computing kpt #: 178 total cpu time spent up to now is 49.4 secs Computing kpt #: 179 total cpu time spent up to now is 49.6 secs Computing kpt #: 180 total cpu time spent up to now is 49.9 secs Computing kpt #: 181 total cpu time spent up to now is 50.1 secs Computing kpt #: 182 total cpu time spent up to now is 50.3 secs Computing kpt #: 183 total cpu time spent up to now is 50.6 secs Computing kpt #: 184 total cpu time spent up to now is 50.8 secs Computing kpt #: 185 total cpu time spent up to now is 51.0 secs Computing kpt #: 186 total cpu time spent up to now is 51.2 secs Computing kpt #: 187 total cpu time spent up to now is 51.4 secs Computing kpt #: 188 total cpu time spent up to now is 51.7 secs Computing kpt #: 189 total cpu time spent up to now is 51.9 secs Computing kpt #: 190 total cpu time spent up to now is 52.1 secs Computing kpt #: 191 total cpu time spent up to now is 52.3 secs Computing kpt #: 192 total cpu time spent up to now is 52.6 secs Computing kpt #: 193 total cpu time spent up to now is 52.8 secs Computing kpt #: 194 total cpu time spent up to now is 53.0 secs Computing kpt #: 195 total cpu time spent up to now is 53.3 secs Computing kpt #: 196 total cpu time spent up to now is 53.5 secs Computing kpt #: 197 total cpu time spent up to now is 53.8 secs Computing kpt #: 198 total cpu time spent up to now is 54.0 secs Computing kpt #: 199 total cpu time spent up to now is 54.3 secs Computing kpt #: 200 total cpu time spent up to now is 54.5 secs Computing kpt #: 201 total cpu time spent up to now is 54.8 secs Computing kpt #: 202 total cpu time spent up to now is 55.1 secs Computing kpt #: 203 total cpu time spent up to now is 55.4 secs Computing kpt #: 204 total cpu time spent up to now is 55.6 secs Computing kpt #: 205 total cpu time spent up to now is 55.9 secs Computing kpt #: 206 total cpu time spent up to now is 56.2 secs Computing kpt #: 207 total cpu time spent up to now is 56.4 secs Computing kpt #: 208 total cpu time spent up to now is 56.7 secs Computing kpt #: 209 total cpu time spent up to now is 57.0 secs Computing kpt #: 210 total cpu time spent up to now is 57.2 secs Computing kpt #: 211 total cpu time spent up to now is 57.5 secs Computing kpt #: 212 total cpu time spent up to now is 57.7 secs Computing kpt #: 213 total cpu time spent up to now is 58.0 secs Computing kpt #: 214 total cpu time spent up to now is 58.2 secs Computing kpt #: 215 total cpu time spent up to now is 58.5 secs Computing kpt #: 216 total cpu time spent up to now is 58.8 secs Computing kpt #: 217 total cpu time spent up to now is 59.0 secs Computing kpt #: 218 total cpu time spent up to now is 59.3 secs Computing kpt #: 219 total cpu time spent up to now is 59.5 secs Computing kpt #: 220 total cpu time spent up to now is 59.8 secs Computing kpt #: 221 total cpu time spent up to now is 60.1 secs Computing kpt #: 222 total cpu time spent up to now is 60.3 secs Computing kpt #: 223 total cpu time spent up to now is 60.6 secs Computing kpt #: 224 total cpu time spent up to now is 60.9 secs Computing kpt #: 225 total cpu time spent up to now is 61.1 secs Computing kpt #: 226 total cpu time spent up to now is 61.4 secs Computing kpt #: 227 total cpu time spent up to now is 61.7 secs Computing kpt #: 228 total cpu time spent up to now is 61.9 secs Computing kpt #: 229 total cpu time spent up to now is 62.2 secs Computing kpt #: 230 total cpu time spent up to now is 62.4 secs Computing kpt #: 231 total cpu time spent up to now is 62.6 secs Computing kpt #: 232 total cpu time spent up to now is 62.9 secs Computing kpt #: 233 total cpu time spent up to now is 63.1 secs Computing kpt #: 234 total cpu time spent up to now is 63.3 secs Computing kpt #: 235 total cpu time spent up to now is 63.6 secs Computing kpt #: 236 total cpu time spent up to now is 63.8 secs Computing kpt #: 237 total cpu time spent up to now is 64.0 secs Computing kpt #: 238 total cpu time spent up to now is 64.3 secs Computing kpt #: 239 total cpu time spent up to now is 64.5 secs Computing kpt #: 240 total cpu time spent up to now is 64.8 secs Computing kpt #: 241 total cpu time spent up to now is 65.0 secs Computing kpt #: 242 total cpu time spent up to now is 65.3 secs Computing kpt #: 243 total cpu time spent up to now is 65.5 secs Computing kpt #: 244 total cpu time spent up to now is 65.8 secs Computing kpt #: 245 total cpu time spent up to now is 66.0 secs Computing kpt #: 246 total cpu time spent up to now is 66.3 secs Computing kpt #: 247 total cpu time spent up to now is 66.6 secs Computing kpt #: 248 total cpu time spent up to now is 66.8 secs Computing kpt #: 249 total cpu time spent up to now is 67.1 secs Computing kpt #: 250 total cpu time spent up to now is 67.4 secs Computing kpt #: 251 total cpu time spent up to now is 67.7 secs Computing kpt #: 252 total cpu time spent up to now is 68.0 secs Computing kpt #: 253 total cpu time spent up to now is 68.3 secs Computing kpt #: 254 total cpu time spent up to now is 68.6 secs Computing kpt #: 255 total cpu time spent up to now is 68.9 secs Computing kpt #: 256 total cpu time spent up to now is 69.2 secs Computing kpt #: 257 total cpu time spent up to now is 69.5 secs Computing kpt #: 258 total cpu time spent up to now is 69.7 secs Computing kpt #: 259 total cpu time spent up to now is 70.0 secs Computing kpt #: 260 total cpu time spent up to now is 70.2 secs Computing kpt #: 261 total cpu time spent up to now is 70.5 secs Computing kpt #: 262 total cpu time spent up to now is 70.7 secs Computing kpt #: 263 total cpu time spent up to now is 71.0 secs Computing kpt #: 264 total cpu time spent up to now is 71.2 secs Computing kpt #: 265 total cpu time spent up to now is 71.5 secs Computing kpt #: 266 total cpu time spent up to now is 71.7 secs Computing kpt #: 267 total cpu time spent up to now is 71.9 secs Computing kpt #: 268 total cpu time spent up to now is 72.2 secs Computing kpt #: 269 total cpu time spent up to now is 72.4 secs Computing kpt #: 270 total cpu time spent up to now is 72.6 secs Computing kpt #: 271 total cpu time spent up to now is 72.8 secs Computing kpt #: 272 total cpu time spent up to now is 73.0 secs Computing kpt #: 273 total cpu time spent up to now is 73.3 secs Computing kpt #: 274 total cpu time spent up to now is 73.5 secs Computing kpt #: 275 total cpu time spent up to now is 73.7 secs Computing kpt #: 276 total cpu time spent up to now is 73.9 secs Computing kpt #: 277 total cpu time spent up to now is 74.2 secs Computing kpt #: 278 total cpu time spent up to now is 74.4 secs Computing kpt #: 279 total cpu time spent up to now is 74.7 secs Computing kpt #: 280 total cpu time spent up to now is 74.9 secs Computing kpt #: 281 total cpu time spent up to now is 75.2 secs Computing kpt #: 282 total cpu time spent up to now is 75.4 secs Computing kpt #: 283 total cpu time spent up to now is 75.7 secs Computing kpt #: 284 total cpu time spent up to now is 75.9 secs Computing kpt #: 285 total cpu time spent up to now is 76.2 secs Computing kpt #: 286 total cpu time spent up to now is 76.5 secs Computing kpt #: 287 total cpu time spent up to now is 76.8 secs Computing kpt #: 288 total cpu time spent up to now is 77.0 secs Computing kpt #: 289 total cpu time spent up to now is 77.3 secs Computing kpt #: 290 total cpu time spent up to now is 77.6 secs Computing kpt #: 291 total cpu time spent up to now is 77.8 secs Computing kpt #: 292 total cpu time spent up to now is 78.1 secs Computing kpt #: 293 total cpu time spent up to now is 78.3 secs Computing kpt #: 294 total cpu time spent up to now is 78.6 secs Computing kpt #: 295 total cpu time spent up to now is 78.9 secs Computing kpt #: 296 total cpu time spent up to now is 79.1 secs Computing kpt #: 297 total cpu time spent up to now is 79.4 secs Computing kpt #: 298 total cpu time spent up to now is 79.6 secs Computing kpt #: 299 total cpu time spent up to now is 79.9 secs Computing kpt #: 300 total cpu time spent up to now is 80.2 secs Computing kpt #: 301 total cpu time spent up to now is 80.4 secs Computing kpt #: 302 total cpu time spent up to now is 80.7 secs Computing kpt #: 303 total cpu time spent up to now is 81.0 secs Computing kpt #: 304 total cpu time spent up to now is 81.2 secs Computing kpt #: 305 total cpu time spent up to now is 81.4 secs Computing kpt #: 306 total cpu time spent up to now is 81.7 secs Computing kpt #: 307 total cpu time spent up to now is 81.9 secs Computing kpt #: 308 total cpu time spent up to now is 82.2 secs Computing kpt #: 309 total cpu time spent up to now is 82.4 secs Computing kpt #: 310 total cpu time spent up to now is 82.7 secs Computing kpt #: 311 total cpu time spent up to now is 82.9 secs Computing kpt #: 312 total cpu time spent up to now is 83.2 secs Computing kpt #: 313 total cpu time spent up to now is 83.4 secs Computing kpt #: 314 total cpu time spent up to now is 83.7 secs Computing kpt #: 315 total cpu time spent up to now is 83.9 secs Computing kpt #: 316 total cpu time spent up to now is 84.1 secs Computing kpt #: 317 total cpu time spent up to now is 84.4 secs Computing kpt #: 318 total cpu time spent up to now is 84.6 secs Computing kpt #: 319 total cpu time spent up to now is 84.9 secs Computing kpt #: 320 total cpu time spent up to now is 85.1 secs ethr = 7.14E-08, avg # of iterations = 15.8 total cpu time spent up to now is 85.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2460 -5.2460 3.5875 3.5875 4.2204 4.2204 4.2204 4.2204 6.2918 6.2918 6.9797 6.9797 6.9797 6.9797 6.9996 6.9996 k = 0.0104-0.0060 0.0085 ( 8392 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2453 -5.2453 3.5829 3.5829 4.2134 4.2134 4.2150 4.2150 6.3001 6.3001 6.9816 6.9816 6.9856 6.9856 7.0047 7.0047 k = 0.0208-0.0120 0.0170 ( 8384 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2430 -5.2430 3.5693 3.5693 4.1927 4.1927 4.1987 4.1987 6.3245 6.3245 6.9841 6.9841 7.0030 7.0030 7.0230 7.0230 k = 0.0312-0.0180 0.0255 ( 8384 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2392 -5.2392 3.5469 3.5469 4.1592 4.1592 4.1723 4.1723 6.3640 6.3640 6.9855 6.9855 7.0316 7.0316 7.0558 7.0558 k = 0.0417-0.0241 0.0340 ( 8396 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2338 -5.2338 3.5162 3.5162 4.1143 4.1143 4.1364 4.1364 6.4173 6.4173 6.9863 6.9863 7.0708 7.0708 7.1014 7.1014 k = 0.0521-0.0301 0.0425 ( 8420 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2270 -5.2270 3.4778 3.4778 4.0597 4.0597 4.0922 4.0922 6.4825 6.4825 6.9869 6.9869 7.1198 7.1198 7.1583 7.1583 k = 0.0625-0.0361 0.0510 ( 8428 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2187 -5.2187 3.4324 3.4324 3.9968 3.9968 4.0407 4.0407 6.5577 6.5577 6.9875 6.9875 7.1776 7.1776 7.2251 7.2251 k = 0.0729-0.0421 0.0595 ( 8440 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0215 -42.0215 -5.2089 -5.2089 3.3807 3.3807 3.9273 3.9273 3.9831 3.9831 6.6409 6.6409 6.9881 6.9881 7.2434 7.2434 7.3004 7.3004 k = 0.0833-0.0481 0.0680 ( 8432 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1976 -5.1976 3.3235 3.3235 3.8526 3.8526 3.9204 3.9204 6.7298 6.7298 6.9888 6.9888 7.3160 7.3160 7.3827 7.3827 k = 0.0938-0.0541 0.0765 ( 8416 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1849 -5.1849 3.2615 3.2615 3.7739 3.7739 3.8536 3.8536 6.8216 6.8216 6.9895 6.9895 7.3944 7.3944 7.4709 7.4709 k = 0.1042-0.0601 0.0851 ( 8416 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1707 -5.1707 3.1951 3.1951 3.6921 3.6921 3.7837 3.7837 6.9119 6.9119 6.9903 6.9903 7.4775 7.4775 7.5636 7.5636 k = 0.1146-0.0662 0.0936 ( 8408 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1552 -5.1552 3.1251 3.1251 3.6083 3.6083 3.7115 3.7115 6.9912 6.9912 6.9930 6.9930 7.5634 7.5634 7.6598 7.6598 k = 0.1250-0.0722 0.1021 ( 8392 PWs) bands (ev): -42.8947 -42.8947 -42.0294 -42.0294 -42.0217 -42.0217 -5.1382 -5.1382 3.0518 3.0518 3.5231 3.5231 3.6377 3.6377 6.9920 6.9920 7.0500 7.0500 7.6429 7.6429 7.7244 7.7245 k = 0.1354-0.0782 0.1106 ( 8404 PWs) bands (ev): -42.8947 -42.8947 -42.0293 -42.0293 -42.0218 -42.0218 -5.1200 -5.1200 2.9758 2.9758 3.4372 3.4372 3.5628 3.5628 6.9930 6.9930 7.0605 7.0605 7.6590 7.6590 7.7662 7.7662 k = 0.1458-0.0842 0.1191 ( 8396 PWs) bands (ev): -42.8947 -42.8947 -42.0293 -42.0293 -42.0218 -42.0218 -5.1004 -5.1004 2.8974 2.8974 3.3513 3.3513 3.4874 3.4874 6.9939 6.9939 7.0132 7.0132 7.6901 7.6901 7.8596 7.8596 k = 0.1562-0.0902 0.1276 ( 8400 PWs) bands (ev): -42.8947 -42.8947 -42.0292 -42.0292 -42.0219 -42.0219 -5.0796 -5.0796 2.8168 2.8168 3.2657 3.2657 3.4120 3.4120 6.9240 6.9240 6.9950 6.9950 7.7644 7.7644 7.9601 7.9601 k = 0.1667-0.0962 0.1361 ( 8392 PWs) bands (ev): -42.8946 -42.8946 -42.0291 -42.0291 -42.0220 -42.0220 -5.0576 -5.0576 2.7343 2.7343 3.1810 3.1810 3.3369 3.3369 6.8139 6.8139 6.9960 6.9960 7.8627 7.8627 8.0656 8.0656 k = 0.1771-0.1022 0.1446 ( 8388 PWs) bands (ev): -42.8946 -42.8946 -42.0290 -42.0290 -42.0221 -42.0221 -5.0344 -5.0344 2.6502 2.6502 3.0976 3.0976 3.2624 3.2624 6.6953 6.6953 6.9971 6.9971 7.9716 7.9716 8.1769 8.1769 k = 0.1875-0.1083 0.1531 ( 8380 PWs) bands (ev): -42.8946 -42.8946 -42.0290 -42.0290 -42.0221 -42.0221 -5.0101 -5.0101 2.5646 2.5646 3.0158 3.0158 3.1888 3.1888 6.5742 6.5742 6.9982 6.9982 8.0836 8.0836 8.2952 8.2952 k = 0.1979-0.1143 0.1616 ( 8384 PWs) bands (ev): -42.8946 -42.8946 -42.0289 -42.0289 -42.0222 -42.0222 -4.9847 -4.9847 2.4778 2.4778 2.9358 2.9358 3.1164 3.1164 6.4535 6.4535 6.9993 6.9993 8.1944 8.1944 8.4216 8.4216 k = 0.2083-0.1203 0.1701 ( 8376 PWs) bands (ev): -42.8946 -42.8946 -42.0288 -42.0288 -42.0223 -42.0223 -4.9583 -4.9583 2.3900 2.3900 2.8579 2.8579 3.0454 3.0454 6.3350 6.3350 7.0004 7.0004 8.3022 8.3022 8.5564 8.5564 k = 0.2188-0.1263 0.1786 ( 8376 PWs) bands (ev): -42.8946 -42.8946 -42.0287 -42.0287 -42.0224 -42.0224 -4.9311 -4.9311 2.3014 2.3014 2.7823 2.7823 2.9759 2.9759 6.2195 6.2195 7.0016 7.0016 8.4068 8.4068 8.6570 8.6570 k = 0.2292-0.1323 0.1871 ( 8372 PWs) bands (ev): -42.8945 -42.8945 -42.0286 -42.0286 -42.0225 -42.0225 -4.9030 -4.9030 2.2122 2.2122 2.7091 2.7091 2.9082 2.9082 6.1076 6.1076 7.0027 7.0027 8.5087 8.5087 8.7541 8.7541 k = 0.2396-0.1383 0.1956 ( 8388 PWs) bands (ev): -42.8945 -42.8945 -42.0285 -42.0285 -42.0226 -42.0226 -4.8741 -4.8741 2.1227 2.1227 2.6385 2.6385 2.8423 2.8423 5.9997 5.9997 7.0039 7.0039 8.6087 8.6087 8.8509 8.8509 k = 0.2500-0.1443 0.2041 ( 8412 PWs) bands (ev): -42.8945 -42.8945 -42.0285 -42.0285 -42.0227 -42.0227 -4.8446 -4.8446 2.0332 2.0332 2.5705 2.5705 2.7784 2.7784 5.8960 5.8960 7.0050 7.0050 8.7074 8.7074 8.9476 8.9476 k = 0.2604-0.1504 0.2126 ( 8408 PWs) bands (ev): -42.8945 -42.8945 -42.0284 -42.0284 -42.0228 -42.0228 -4.8145 -4.8145 1.9439 1.9439 2.5052 2.5052 2.7166 2.7166 5.7967 5.7967 7.0061 7.0061 8.8056 8.8056 9.0445 9.0445 k = 0.2708-0.1564 0.2211 ( 8384 PWs) bands (ev): -42.8945 -42.8945 -42.0283 -42.0283 -42.0228 -42.0228 -4.7839 -4.7839 1.8551 1.8551 2.4425 2.4425 2.6569 2.6569 5.7019 5.7019 7.0072 7.0072 8.9034 8.9034 9.1417 9.1417 k = 0.2812-0.1624 0.2296 ( 8384 PWs) bands (ev): -42.8945 -42.8945 -42.0282 -42.0282 -42.0229 -42.0229 -4.7530 -4.7530 1.7673 1.7673 2.3826 2.3826 2.5995 2.5995 5.6116 5.6116 7.0083 7.0083 9.0014 9.0014 9.2396 9.2396 k = 0.2917-0.1684 0.2381 ( 8380 PWs) bands (ev): -42.8944 -42.8944 -42.0281 -42.0281 -42.0230 -42.0230 -4.7218 -4.7218 1.6805 1.6805 2.3254 2.3254 2.5444 2.5444 5.5259 5.5259 7.0093 7.0093 9.0997 9.0997 9.3381 9.3381 k = 0.3021-0.1744 0.2467 ( 8380 PWs) bands (ev): -42.8944 -42.8944 -42.0280 -42.0280 -42.0231 -42.0231 -4.6906 -4.6906 1.5953 1.5953 2.2710 2.2710 2.4917 2.4917 5.4447 5.4447 7.0103 7.0103 9.1984 9.1984 9.4376 9.4376 k = 0.3125-0.1804 0.2552 ( 8392 PWs) bands (ev): -42.8944 -42.8944 -42.0279 -42.0279 -42.0232 -42.0232 -4.6594 -4.6594 1.5118 1.5118 2.2193 2.2193 2.4414 2.4414 5.3681 5.3681 7.0113 7.0113 9.2978 9.2978 9.5380 9.5380 k = 0.3229-0.1864 0.2637 ( 8384 PWs) bands (ev): -42.8944 -42.8944 -42.0279 -42.0279 -42.0233 -42.0233 -4.6284 -4.6284 1.4304 1.4304 2.1703 2.1703 2.3937 2.3937 5.2960 5.2960 7.0123 7.0123 9.3978 9.3978 9.6394 9.6394 k = 0.3333-0.1925 0.2722 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0278 -42.0278 -42.0233 -42.0233 -4.5978 -4.5978 1.3515 1.3515 2.1241 2.1241 2.3484 2.3484 5.2284 5.2284 7.0132 7.0132 9.4986 9.4986 9.7420 9.7420 k = 0.3438-0.1985 0.2807 ( 8396 PWs) bands (ev): -42.8944 -42.8944 -42.0277 -42.0277 -42.0234 -42.0234 -4.5677 -4.5677 1.2752 1.2752 2.0807 2.0807 2.3058 2.3058 5.1652 5.1652 7.0140 7.0140 9.6000 9.6000 9.8456 9.8456 k = 0.3542-0.2045 0.2892 ( 8388 PWs) bands (ev): -42.8944 -42.8944 -42.0276 -42.0276 -42.0235 -42.0235 -4.5383 -4.5383 1.2020 1.2020 2.0400 2.0400 2.2657 2.2657 5.1065 5.1065 7.0149 7.0149 9.7020 9.7020 9.9503 9.9503 k = 0.3646-0.2105 0.2977 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0276 -42.0276 -42.0236 -42.0236 -4.5098 -4.5098 1.1321 1.1321 2.0021 2.0021 2.2283 2.2283 5.0520 5.0520 7.0156 7.0156 9.8043 9.8043 10.0558 10.0558 k = 0.3750-0.2165 0.3062 ( 8396 PWs) bands (ev): -42.8943 -42.8943 -42.0275 -42.0275 -42.0236 -42.0236 -4.4823 -4.4823 1.0659 1.0659 1.9670 1.9670 2.1936 2.1936 5.0019 5.0019 7.0164 7.0164 9.9069 9.9069 10.1622 10.1622 k = 0.3854-0.2225 0.3147 ( 8392 PWs) bands (ev): -42.8943 -42.8943 -42.0274 -42.0274 -42.0237 -42.0237 -4.4561 -4.4561 1.0036 1.0036 1.9347 1.9347 2.1616 2.1616 4.9560 4.9560 7.0170 7.0170 10.0093 10.0093 10.2691 10.2691 k = 0.3958-0.2285 0.3232 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0274 -42.0274 -42.0237 -42.0237 -4.4313 -4.4313 0.9456 0.9456 1.9052 1.9052 2.1322 2.1322 4.9142 4.9142 7.0176 7.0176 10.1111 10.1111 10.3761 10.3761 k = 0.4062-0.2345 0.3317 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0273 -42.0273 -42.0238 -42.0238 -4.4082 -4.4082 0.8921 0.8921 1.8784 1.8784 2.1057 2.1057 4.8767 4.8767 7.0182 7.0182 10.2116 10.2116 10.4827 10.4827 k = 0.4167-0.2406 0.3402 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0273 -42.0273 -42.0238 -42.0238 -4.3869 -4.3869 0.8434 0.8434 1.8545 1.8545 2.0819 2.0819 4.8432 4.8432 7.0187 7.0187 10.3101 10.3101 10.5883 10.5883 k = 0.4271-0.2466 0.3487 ( 8396 PWs) bands (ev): -42.8943 -42.8943 -42.0273 -42.0273 -42.0239 -42.0239 -4.3676 -4.3676 0.7997 0.7997 1.8334 1.8334 2.0608 2.0608 4.8137 4.8137 7.0192 7.0192 10.4055 10.4055 10.6919 10.6919 k = 0.4375-0.2526 0.3572 ( 8388 PWs) bands (ev): -42.8943 -42.8943 -42.0272 -42.0272 -42.0239 -42.0239 -4.3505 -4.3505 0.7613 0.7613 1.8150 1.8150 2.0425 2.0425 4.7883 4.7883 7.0196 7.0196 10.4962 10.4962 10.7919 10.7919 k = 0.4479-0.2586 0.3657 ( 8380 PWs) bands (ev): -42.8943 -42.8943 -42.0272 -42.0272 -42.0239 -42.0239 -4.3357 -4.3357 0.7285 0.7285 1.7995 1.7995 2.0271 2.0271 4.7668 4.7668 7.0199 7.0199 10.5805 10.5805 10.8867 10.8867 k = 0.4583-0.2646 0.3742 ( 8380 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3234 -4.3234 0.7013 0.7013 1.7868 1.7868 2.0144 2.0144 4.7493 4.7493 7.0202 7.0202 10.6560 10.6560 10.9733 10.9733 k = 0.4688-0.2706 0.3827 ( 8376 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3137 -4.3137 0.6801 0.6801 1.7769 1.7769 2.0045 2.0045 4.7357 4.7357 7.0204 7.0204 10.7197 10.7197 11.0483 11.0483 k = 0.4792-0.2766 0.3912 ( 8376 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3067 -4.3067 0.6647 0.6647 1.7699 1.7699 1.9975 1.9975 4.7260 4.7260 7.0205 7.0205 10.7686 10.7686 11.1073 11.1073 k = 0.4896-0.2827 0.3997 ( 8360 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3024 -4.3024 0.6555 0.6555 1.7656 1.7656 1.9932 1.9932 4.7201 4.7201 7.0206 7.0206 10.7994 10.7994 11.1454 11.1454 k = 0.5000-0.2887 0.4082 ( 8336 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0240 -42.0240 -4.3010 -4.3010 0.6524 0.6524 1.7642 1.7642 1.9918 1.9918 4.7182 4.7182 7.0206 7.0206 10.8100 10.8100 11.1586 11.1586 k = 0.5000-0.2887 0.4082 ( 8336 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0240 -42.0240 -4.3010 -4.3010 0.6524 0.6524 1.7642 1.7642 1.9918 1.9918 4.7182 4.7182 7.0206 7.0206 10.8100 10.8100 11.1586 11.1586 k = 0.5000-0.2766 0.4168 ( 8370 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3010 -4.3010 0.6533 0.6533 1.7625 1.7625 1.9899 1.9899 4.7237 4.7237 7.0248 7.0248 10.8019 10.8019 11.1496 11.1496 k = 0.5000-0.2646 0.4253 ( 8378 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3009 -4.3009 0.6560 0.6560 1.7575 1.7575 1.9840 1.9840 4.7400 4.7400 7.0374 7.0374 10.7748 10.7748 11.1266 11.1266 k = 0.5000-0.2526 0.4338 ( 8390 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0241 -42.0241 -4.3007 -4.3007 0.6605 0.6605 1.7492 1.7492 1.9745 1.9745 4.7670 4.7670 7.0582 7.0582 10.7223 10.7223 11.0997 11.0997 k = 0.5000-0.2406 0.4423 ( 8382 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0241 -42.0241 -4.3005 -4.3005 0.6668 0.6668 1.7379 1.7379 1.9614 1.9614 4.8044 4.8044 7.0872 7.0872 10.6392 10.6392 11.0791 11.0791 k = 0.5000-0.2285 0.4508 ( 8382 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0241 -42.0241 -4.3002 -4.3002 0.6748 0.6748 1.7237 1.7237 1.9451 1.9451 4.8519 4.8519 7.1242 7.1242 10.5266 10.5266 11.0689 11.0689 k = 0.5000-0.2165 0.4593 ( 8388 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0241 -42.0241 -4.2999 -4.2999 0.6845 0.6845 1.7069 1.7069 1.9258 1.9258 4.9089 4.9089 7.1691 7.1691 10.3901 10.3901 11.0683 11.0683 k = 0.5000-0.2045 0.4678 ( 8392 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0242 -42.0242 -4.2996 -4.2996 0.6960 0.6960 1.6879 1.6879 1.9040 1.9040 4.9751 4.9751 7.2216 7.2216 10.2361 10.2361 11.0749 11.0749 k = 0.5000-0.1925 0.4763 ( 8392 PWs) bands (ev): -42.8943 -42.8943 -42.0269 -42.0269 -42.0242 -42.0242 -4.2991 -4.2991 0.7091 0.7091 1.6669 1.6669 1.8800 1.8800 5.0500 5.0500 7.2815 7.2815 10.0696 10.0696 11.0866 11.0866 k = 0.5000-0.1804 0.4848 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0269 -42.0269 -42.0243 -42.0243 -4.2987 -4.2987 0.7238 0.7238 1.6442 1.6442 1.8544 1.8544 5.1330 5.1330 7.3486 7.3486 9.8945 9.8945 11.1014 11.1014 k = 0.5000-0.1684 0.4933 ( 8398 PWs) bands (ev): -42.8943 -42.8943 -42.0268 -42.0268 -42.0243 -42.0243 -4.2982 -4.2982 0.7402 0.7402 1.6201 1.6201 1.8274 1.8274 5.2237 5.2237 7.4226 7.4226 9.7134 9.7134 11.1155 11.1155 k = 0.5000-0.1564 0.5018 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0267 -42.0267 -42.0244 -42.0244 -4.2978 -4.2978 0.7580 0.7580 1.5948 1.5948 1.7997 1.7997 5.3216 5.3216 7.5033 7.5033 9.5285 9.5285 11.1012 11.1012 k = 0.5000-0.1443 0.5103 ( 8402 PWs) bands (ev): -42.8943 -42.8943 -42.0267 -42.0267 -42.0245 -42.0245 -4.2973 -4.2973 0.7773 0.7773 1.5685 1.5685 1.7716 1.7716 5.4263 5.4263 7.5903 7.5903 9.3413 9.3413 10.9775 10.9775 k = 0.5000-0.1323 0.5188 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0266 -42.0266 -42.0245 -42.0245 -4.2968 -4.2968 0.7979 0.7979 1.5415 1.5415 1.7437 1.7437 5.5372 5.5372 7.6834 7.6834 9.1530 9.1530 10.8140 10.8140 k = 0.5000-0.1203 0.5273 ( 8390 PWs) bands (ev): -42.8943 -42.8943 -42.0265 -42.0265 -42.0246 -42.0246 -4.2963 -4.2963 0.8197 0.8197 1.5138 1.5138 1.7165 1.7165 5.6540 5.6540 7.7823 7.7823 8.9646 8.9646 10.6456 10.6456 k = 0.5000-0.1083 0.5358 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0264 -42.0264 -42.0247 -42.0247 -4.2958 -4.2958 0.8427 0.8427 1.4856 1.4856 1.6906 1.6906 5.7764 5.7764 7.8868 7.8868 8.7769 8.7769 10.4767 10.4767 k = 0.5000-0.0962 0.5443 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0263 -42.0263 -42.0248 -42.0248 -4.2954 -4.2954 0.8665 0.8665 1.4570 1.4570 1.6663 1.6663 5.9037 5.9037 7.9964 7.9964 8.5909 8.5909 10.3087 10.3087 k = 0.5000-0.0842 0.5528 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0263 -42.0263 -42.0249 -42.0249 -4.2950 -4.2950 0.8909 0.8909 1.4282 1.4282 1.6441 1.6441 6.0356 6.0356 8.1105 8.1105 8.4076 8.4076 10.1421 10.1421 k = 0.5000-0.0722 0.5613 ( 8420 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.2946 -4.2946 0.9156 0.9156 1.3996 1.3996 1.6243 1.6243 6.1715 6.1715 8.2033 8.2033 8.2532 8.2532 9.9773 9.9773 k = 0.5000-0.0601 0.5698 ( 8422 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.2943 -4.2943 0.9400 0.9400 1.3716 1.3716 1.6073 1.6073 6.3105 6.3105 8.0444 8.0444 8.3590 8.3590 9.8148 9.8148 k = 0.5000-0.0481 0.5784 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.2940 -4.2940 0.9635 0.9635 1.3452 1.3452 1.5932 1.5932 6.4514 6.4514 7.8726 7.8726 8.4871 8.4871 9.6547 9.6547 k = 0.5000-0.0361 0.5869 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.2938 -4.2938 0.9849 0.9849 1.3214 1.3214 1.5821 1.5821 6.5917 6.5917 7.7079 7.7079 8.6200 8.6200 9.4973 9.4973 k = 0.5000-0.0241 0.5954 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.2936 -4.2936 1.0026 1.0026 1.3019 1.3019 1.5741 1.5741 6.7256 6.7256 7.5564 7.5564 8.7571 8.7571 9.3427 9.3427 k = 0.5000-0.0120 0.6039 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0255 -42.0255 -4.2935 -4.2935 1.0146 1.0146 1.2888 1.2888 1.5694 1.5694 6.8375 6.8375 7.4339 7.4339 8.8980 8.8980 9.1914 9.1914 k = 0.5000-0.0000 0.6124 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2935 -4.2935 1.0189 1.0189 1.2841 1.2841 1.5678 1.5678 6.8870 6.8870 7.3809 7.3809 9.0345 9.0345 9.0514 9.0514 k = 0.5000-0.0000 0.6124 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2935 -4.2935 1.0189 1.0189 1.2841 1.2841 1.5678 1.5678 6.8870 6.8870 7.3809 7.3809 9.0345 9.0345 9.0514 9.0514 k = 0.4926 0.0127 0.6124 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0255 -42.0255 -4.2938 -4.2938 1.0158 1.0158 1.2837 1.2837 1.5745 1.5745 6.8593 6.8593 7.4076 7.4076 8.9449 8.9449 9.1475 9.1475 k = 0.4853 0.0255 0.6124 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.2948 -4.2948 1.0077 1.0077 1.2804 1.2804 1.5953 1.5953 6.7870 6.7870 7.4777 7.4777 8.8585 8.8585 9.2529 9.2529 k = 0.4779 0.0382 0.6124 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.2962 -4.2962 0.9964 0.9964 1.2728 1.2728 1.6293 1.6293 6.6891 6.6891 7.5731 7.5731 8.7823 8.7823 9.3596 9.3596 k = 0.4706 0.0509 0.6124 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0253 -42.0253 -4.2980 -4.2980 0.9834 0.9834 1.2615 1.2615 1.6739 1.6739 6.5784 6.5784 7.6822 7.6822 8.7154 8.7154 9.4674 9.4674 k = 0.4632 0.0637 0.6124 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3001 -4.3001 0.9698 0.9698 1.2479 1.2479 1.7263 1.7263 6.4617 6.4617 7.7994 7.7994 8.6573 8.6573 9.5760 9.5760 k = 0.4559 0.0764 0.6124 ( 8399 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0252 -42.0252 -4.3024 -4.3024 0.9560 0.9560 1.2332 1.2332 1.7837 1.7837 6.3431 6.3431 7.9218 7.9218 8.6072 8.6072 9.6851 9.6851 k = 0.4485 0.0891 0.6124 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.3048 -4.3048 0.9428 0.9428 1.2184 1.2184 1.8442 1.8442 6.2255 6.2255 8.0472 8.0472 8.5650 8.5650 9.7944 9.7944 k = 0.4412 0.1019 0.6124 ( 8396 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0251 -42.0251 -4.3072 -4.3072 0.9302 0.9302 1.2040 1.2040 1.9058 1.9058 6.1110 6.1110 8.1733 8.1733 8.5312 8.5312 9.9034 9.9034 k = 0.4338 0.1146 0.6124 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.3096 -4.3096 0.9187 0.9187 1.1905 1.1905 1.9670 1.9670 6.0017 6.0017 8.2937 8.2937 8.5110 8.5110 10.0115 10.0115 k = 0.4265 0.1274 0.6124 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3119 -4.3119 0.9082 0.9082 1.1782 1.1782 2.0261 2.0261 5.8994 5.8994 8.3813 8.3813 8.5301 8.5301 10.1178 10.1178 k = 0.4191 0.1401 0.6124 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3140 -4.3140 0.8990 0.8990 1.1673 1.1673 2.0817 2.0817 5.8059 5.8059 8.4004 8.4004 8.6230 8.6230 10.2203 10.2203 k = 0.4118 0.1528 0.6124 ( 8415 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3159 -4.3159 0.8911 0.8911 1.1578 1.1578 2.1323 2.1323 5.7230 5.7230 8.3927 8.3927 8.7467 8.7467 10.3064 10.3064 k = 0.4044 0.1656 0.6124 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3175 -4.3175 0.8846 0.8846 1.1500 1.1500 2.1763 2.1763 5.6523 5.6523 8.3816 8.3816 8.8752 8.8752 10.2366 10.2366 k = 0.3971 0.1783 0.6124 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3187 -4.3187 0.8795 0.8795 1.1439 1.1439 2.2124 2.2124 5.5954 5.5954 8.3718 8.3718 9.0004 9.0004 10.1094 10.1094 k = 0.3897 0.1910 0.6124 ( 8424 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3197 -4.3197 0.8758 0.8758 1.1394 1.1394 2.2391 2.2391 5.5536 5.5536 8.3646 8.3646 9.1140 9.1140 9.9926 9.9926 k = 0.3824 0.2038 0.6124 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3203 -4.3203 0.8736 0.8736 1.1368 1.1368 2.2557 2.2557 5.5281 5.5281 8.3601 8.3601 9.2007 9.2007 9.9037 9.9037 k = 0.3750 0.2165 0.6124 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.3750 0.2165 0.6124 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.3676 0.2123 0.6004 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3263 -4.3263 0.8817 0.8817 1.1139 1.1139 2.3047 2.3047 5.5684 5.5684 8.5216 8.5216 9.1095 9.1095 9.7760 9.7760 k = 0.3603 0.2080 0.5884 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0251 -42.0251 -4.3332 -4.3332 0.8811 0.8811 1.1072 1.1072 2.3504 2.3504 5.6155 5.6155 8.6903 8.6903 8.9860 8.9860 9.6861 9.6861 k = 0.3529 0.2038 0.5764 ( 8428 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0252 -42.0252 -4.3412 -4.3412 0.8712 0.8712 1.1158 1.1158 2.3984 2.3984 5.6610 5.6610 8.8425 8.8425 8.8851 8.8851 9.6009 9.6009 k = 0.3456 0.1995 0.5643 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.3503 -4.3503 0.8556 0.8556 1.1365 1.1365 2.4485 2.4485 5.7051 5.7051 8.7407 8.7407 9.0378 9.0378 9.5266 9.5266 k = 0.3382 0.1953 0.5523 ( 8406 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0255 -42.0255 -4.3607 -4.3607 0.8383 0.8383 1.1655 1.1655 2.5006 2.5006 5.7480 5.7480 8.6240 8.6240 9.1792 9.1792 9.4893 9.4893 k = 0.3309 0.1910 0.5403 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3724 -4.3724 0.8220 0.8220 1.2003 1.2003 2.5547 2.5547 5.7899 5.7899 8.5097 8.5097 9.2187 9.2187 9.5619 9.5619 k = 0.3235 0.1868 0.5283 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.3854 -4.3854 0.8086 0.8086 1.2393 1.2393 2.6105 2.6105 5.8310 5.8310 8.3982 8.3982 9.1711 9.1711 9.7273 9.7273 k = 0.3162 0.1825 0.5163 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0253 -42.0253 -4.3997 -4.3997 0.7991 0.7991 1.2816 1.2816 2.6680 2.6680 5.8714 5.8714 8.2901 8.2901 9.1003 9.1003 9.6104 9.6104 k = 0.3088 0.1783 0.5043 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.4154 -4.4154 0.7940 0.7940 1.3268 1.3268 2.7270 2.7270 5.9113 5.9113 8.1854 8.1854 9.0242 9.0242 9.4915 9.4915 k = 0.3015 0.1741 0.4923 ( 8424 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.4324 -4.4324 0.7938 0.7938 1.3745 1.3745 2.7875 2.7875 5.9508 5.9508 8.0845 8.0845 8.9474 8.9474 9.3752 9.3752 k = 0.2941 0.1698 0.4803 ( 8420 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.4508 -4.4508 0.7988 0.7988 1.4245 1.4245 2.8492 2.8492 5.9899 5.9899 7.9876 7.9876 8.8715 8.8715 9.2614 9.2614 k = 0.2868 0.1656 0.4683 ( 8420 PWs) bands (ev): -42.8944 -42.8944 -42.0264 -42.0264 -42.0248 -42.0248 -4.4704 -4.4704 0.8090 0.8090 1.4767 1.4767 2.9119 2.9119 6.0288 6.0288 7.8949 7.8949 8.7972 8.7972 9.1503 9.1503 k = 0.2794 0.1613 0.4563 ( 8428 PWs) bands (ev): -42.8944 -42.8944 -42.0265 -42.0265 -42.0247 -42.0247 -4.4912 -4.4912 0.8247 0.8247 1.5310 1.5310 2.9755 2.9755 6.0674 6.0674 7.8067 7.8067 8.7249 8.7249 9.0418 9.0418 k = 0.2721 0.1571 0.4443 ( 8420 PWs) bands (ev): -42.8944 -42.8944 -42.0266 -42.0266 -42.0245 -42.0245 -4.5132 -4.5132 0.8459 0.8459 1.5874 1.5874 3.0397 3.0397 6.1058 6.1058 7.7233 7.7233 8.6550 8.6550 8.9359 8.9359 k = 0.2647 0.1528 0.4323 ( 8426 PWs) bands (ev): -42.8944 -42.8944 -42.0268 -42.0268 -42.0244 -42.0244 -4.5362 -4.5362 0.8725 0.8725 1.6456 1.6456 3.1043 3.1043 6.1441 6.1441 7.6448 7.6448 8.5877 8.5877 8.8328 8.8328 k = 0.2574 0.1486 0.4203 ( 8422 PWs) bands (ev): -42.8944 -42.8944 -42.0269 -42.0269 -42.0243 -42.0243 -4.5603 -4.5603 0.9046 0.9046 1.7058 1.7058 3.1691 3.1691 6.1820 6.1820 7.5717 7.5717 8.5231 8.5231 8.7323 8.7323 k = 0.2500 0.1443 0.4082 ( 8424 PWs) bands (ev): -42.8944 -42.8944 -42.0270 -42.0270 -42.0241 -42.0241 -4.5853 -4.5853 0.9421 0.9421 1.7678 1.7678 3.2337 3.2337 6.2197 6.2197 7.5042 7.5042 8.4615 8.4615 8.6346 8.6346 k = 0.2426 0.1401 0.3962 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0272 -42.0272 -42.0240 -42.0240 -4.6110 -4.6110 0.9849 0.9849 1.8316 1.8316 3.2978 3.2978 6.2570 6.2570 7.4427 7.4427 8.4030 8.4030 8.5397 8.5397 k = 0.2353 0.1358 0.3842 ( 8418 PWs) bands (ev): -42.8944 -42.8944 -42.0273 -42.0273 -42.0239 -42.0239 -4.6375 -4.6375 1.0331 1.0331 1.8972 1.8972 3.3612 3.3612 6.2938 6.2938 7.3874 7.3874 8.3477 8.3477 8.4475 8.4475 k = 0.2279 0.1316 0.3722 ( 8414 PWs) bands (ev): -42.8944 -42.8944 -42.0274 -42.0274 -42.0237 -42.0237 -4.6645 -4.6645 1.0864 1.0864 1.9644 1.9644 3.4235 3.4235 6.3299 6.3299 7.3388 7.3388 8.2958 8.2958 8.3581 8.3581 k = 0.2206 0.1274 0.3602 ( 8394 PWs) bands (ev): -42.8944 -42.8944 -42.0275 -42.0275 -42.0236 -42.0236 -4.6920 -4.6920 1.1448 1.1448 2.0333 2.0333 3.4844 3.4844 6.3651 6.3651 7.2972 7.2972 8.2473 8.2473 8.2718 8.2718 k = 0.2132 0.1231 0.3482 ( 8386 PWs) bands (ev): -42.8945 -42.8945 -42.0277 -42.0277 -42.0235 -42.0235 -4.7198 -4.7198 1.2082 1.2082 2.1039 2.1039 3.5434 3.5434 6.3993 6.3993 7.2629 7.2629 8.1863 8.1863 8.2045 8.2045 k = 0.2059 0.1189 0.3362 ( 8392 PWs) bands (ev): -42.8945 -42.8945 -42.0278 -42.0278 -42.0233 -42.0233 -4.7478 -4.7478 1.2764 1.2764 2.1759 2.1759 3.6002 3.6002 6.4322 6.4322 7.2364 7.2364 8.1059 8.1059 8.1636 8.1636 k = 0.1985 0.1146 0.3242 ( 8384 PWs) bands (ev): -42.8945 -42.8945 -42.0279 -42.0279 -42.0232 -42.0232 -4.7760 -4.7760 1.3492 1.3492 2.2495 2.2495 3.6544 3.6544 6.4635 6.4635 7.2180 7.2180 8.0277 8.0277 8.1272 8.1272 k = 0.1912 0.1104 0.3122 ( 8372 PWs) bands (ev): -42.8945 -42.8945 -42.0280 -42.0280 -42.0231 -42.0231 -4.8041 -4.8041 1.4266 1.4266 2.3244 2.3244 3.7058 3.7058 6.4930 6.4930 7.2079 7.2079 7.9522 7.9522 8.0952 8.0952 k = 0.1838 0.1061 0.3002 ( 8366 PWs) bands (ev): -42.8945 -42.8945 -42.0281 -42.0281 -42.0229 -42.0229 -4.8321 -4.8321 1.5083 1.5083 2.4007 2.4007 3.7540 3.7540 6.5204 6.5204 7.2066 7.2066 7.8795 7.8795 8.0676 8.0676 k = 0.1765 0.1019 0.2882 ( 8356 PWs) bands (ev): -42.8945 -42.8945 -42.0283 -42.0283 -42.0228 -42.0228 -4.8598 -4.8598 1.5941 1.5941 2.4782 2.4782 3.7988 3.7988 6.5454 6.5454 7.2142 7.2142 7.8097 7.8097 8.0442 8.0442 k = 0.1691 0.0976 0.2762 ( 8384 PWs) bands (ev): -42.8945 -42.8945 -42.0284 -42.0284 -42.0227 -42.0227 -4.8872 -4.8872 1.6840 1.6840 2.5568 2.5568 3.8400 3.8400 6.5676 6.5676 7.2308 7.2308 7.7426 7.7426 8.0249 8.0249 k = 0.1618 0.0934 0.2642 ( 8372 PWs) bands (ev): -42.8946 -42.8946 -42.0285 -42.0285 -42.0226 -42.0226 -4.9142 -4.9142 1.7776 1.7776 2.6365 2.6365 3.8774 3.8774 6.5870 6.5870 7.2566 7.2566 7.6784 7.6784 8.0092 8.0092 k = 0.1544 0.0891 0.2522 ( 8370 PWs) bands (ev): -42.8946 -42.8946 -42.0286 -42.0286 -42.0225 -42.0225 -4.9405 -4.9405 1.8748 1.8748 2.7171 2.7171 3.9112 3.9112 6.6033 6.6033 7.2915 7.2915 7.6170 7.6170 7.9961 7.9961 k = 0.1471 0.0849 0.2401 ( 8374 PWs) bands (ev): -42.8946 -42.8946 -42.0287 -42.0287 -42.0224 -42.0224 -4.9663 -4.9663 1.9753 1.9753 2.7985 2.7985 3.9413 3.9413 6.6165 6.6165 7.3355 7.3355 7.5585 7.5585 7.9838 7.9838 k = 0.1397 0.0807 0.2281 ( 8382 PWs) bands (ev): -42.8946 -42.8946 -42.0288 -42.0288 -42.0223 -42.0223 -4.9913 -4.9913 2.0787 2.0787 2.8805 2.8805 3.9678 3.9678 6.6264 6.6264 7.3882 7.3882 7.5029 7.5029 7.9682 7.9682 k = 0.1324 0.0764 0.2161 ( 8382 PWs) bands (ev): -42.8946 -42.8946 -42.0289 -42.0289 -42.0222 -42.0222 -5.0155 -5.0155 2.1849 2.1849 2.9629 2.9629 3.9911 3.9911 6.6331 6.6331 7.4450 7.4450 7.4547 7.4547 7.9410 7.9410 k = 0.1250 0.0722 0.2041 ( 8382 PWs) bands (ev): -42.8946 -42.8946 -42.0290 -42.0290 -42.0221 -42.0221 -5.0388 -5.0388 2.2933 2.2933 3.0457 3.0457 4.0113 4.0113 6.6368 6.6368 7.3996 7.3996 7.5196 7.5196 7.8933 7.8933 k = 0.1176 0.0679 0.1921 ( 8392 PWs) bands (ev): -42.8946 -42.8946 -42.0291 -42.0291 -42.0220 -42.0220 -5.0611 -5.0611 2.4036 2.4036 3.1285 3.1285 4.0289 4.0289 6.6374 6.6374 7.3525 7.3525 7.5968 7.5968 7.8292 7.8292 k = 0.1103 0.0637 0.1801 ( 8390 PWs) bands (ev): -42.8947 -42.8947 -42.0292 -42.0292 -42.0219 -42.0219 -5.0824 -5.0824 2.5151 2.5151 3.2113 3.2113 4.0444 4.0444 6.6353 6.6353 7.3082 7.3082 7.6813 7.6813 7.7576 7.7576 k = 0.1029 0.0594 0.1681 ( 8386 PWs) bands (ev): -42.8947 -42.8947 -42.0292 -42.0292 -42.0218 -42.0218 -5.1027 -5.1027 2.6274 2.6274 3.2938 3.2938 4.0580 4.0580 6.6304 6.6304 7.2667 7.2667 7.6834 7.6834 7.7724 7.7725 k = 0.0956 0.0552 0.1561 ( 8404 PWs) bands (ev): -42.8947 -42.8947 -42.0293 -42.0293 -42.0218 -42.0218 -5.1217 -5.1217 2.7394 2.7394 3.3759 3.3759 4.0704 4.0704 6.6229 6.6229 7.2281 7.2281 7.6088 7.6088 7.8691 7.8691 k = 0.0882 0.0509 0.1441 ( 8408 PWs) bands (ev): -42.8947 -42.8947 -42.0294 -42.0294 -42.0217 -42.0217 -5.1395 -5.1395 2.8503 2.8503 3.4575 3.4575 4.0820 4.0820 6.6127 6.6127 7.1923 7.1923 7.5348 7.5348 7.8528 7.8528 k = 0.0809 0.0467 0.1321 ( 8412 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1561 -5.1561 2.9588 2.9588 3.5384 3.5384 4.0934 4.0934 6.5997 6.5997 7.1594 7.1594 7.4623 7.4623 7.7697 7.7697 k = 0.0735 0.0425 0.1201 ( 8413 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1714 -5.1714 3.0633 3.0633 3.6187 3.6187 4.1050 4.1050 6.5836 6.5836 7.1293 7.1293 7.3919 7.3919 7.6715 7.6715 k = 0.0662 0.0382 0.1081 ( 8409 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1854 -5.1854 3.1621 3.1621 3.6985 3.6985 4.1171 4.1171 6.5639 6.5639 7.1021 7.1021 7.3243 7.3243 7.5642 7.5642 k = 0.0588 0.0340 0.0961 ( 8425 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1979 -5.1979 3.2533 3.2533 3.7778 3.7778 4.1302 4.1302 6.5401 6.5401 7.0777 7.0777 7.2604 7.2604 7.4545 7.4545 k = 0.0515 0.0297 0.0841 ( 8421 PWs) bands (ev): -42.8948 -42.8948 -42.0296 -42.0296 -42.0215 -42.0215 -5.2091 -5.2091 3.3349 3.3349 3.8563 3.8563 4.1443 4.1443 6.5113 6.5113 7.0561 7.0561 7.2009 7.2009 7.3488 7.3488 k = 0.0441 0.0255 0.0720 ( 8421 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2188 -5.2188 3.4053 3.4053 3.9334 3.9334 4.1591 4.1591 6.4774 6.4774 7.0374 7.0374 7.1467 7.1467 7.2526 7.2526 k = 0.0368 0.0212 0.0600 ( 8415 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2271 -5.2271 3.4638 3.4638 4.0073 4.0073 4.1742 4.1742 6.4387 6.4387 7.0214 7.0214 7.0987 7.0987 7.1700 7.1700 k = 0.0294 0.0170 0.0480 ( 8389 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2339 -5.2339 3.5102 3.5102 4.0756 4.0756 4.1887 4.1887 6.3974 6.3974 7.0082 7.0082 7.0578 7.0578 7.1036 7.1036 k = 0.0221 0.0127 0.0360 ( 8385 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2392 -5.2392 3.5449 3.5449 4.1347 4.1347 4.2015 4.2015 6.3571 6.3571 6.9975 6.9975 7.0247 7.0247 7.0543 7.0543 k = 0.0147 0.0085 0.0240 ( 8385 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2430 -5.2430 3.5689 3.5689 4.1808 4.1808 4.2117 4.2117 6.3230 6.3230 6.9890 6.9890 7.0002 7.0002 7.0216 7.0216 k = 0.0074 0.0042 0.0120 ( 8391 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2453 -5.2453 3.5829 3.5829 4.2103 4.2103 4.2182 4.2182 6.3000 6.3000 6.9825 6.9825 6.9849 6.9849 7.0045 7.0045 k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2460 -5.2460 3.5875 3.5875 4.2204 4.2204 4.2204 4.2204 6.2918 6.2918 6.9797 6.9797 6.9797 6.9797 6.9996 6.9996 k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2460 -5.2460 3.5875 3.5875 4.2204 4.2204 4.2204 4.2204 6.2918 6.2918 6.9797 6.9797 6.9797 6.9797 6.9996 6.9996 k = 0.0119 0.0069 0.0049 ( 8393 PWs) bands (ev): -42.8948 -42.8948 -42.0298 -42.0298 -42.0213 -42.0213 -5.2453 -5.2453 3.5830 3.5830 4.2099 4.2099 4.2188 4.2188 6.2998 6.2998 6.9829 6.9829 6.9844 6.9844 7.0043 7.0043 k = 0.0238 0.0137 0.0097 ( 8384 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2430 -5.2430 3.5691 3.5691 4.1797 4.1797 4.2139 4.2139 6.3220 6.3220 6.9924 6.9924 6.9966 6.9966 7.0211 7.0211 k = 0.0357 0.0206 0.0146 ( 8390 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0213 -42.0213 -5.2393 -5.2393 3.5449 3.5449 4.1335 4.1335 4.2059 4.2059 6.3541 6.3541 7.0080 7.0080 7.0128 7.0128 7.0548 7.0548 k = 0.0476 0.0275 0.0194 ( 8402 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2341 -5.2341 3.5089 3.5089 4.0767 4.0767 4.1949 4.1949 6.3901 6.3901 7.0293 7.0293 7.0327 7.0327 7.1074 7.1074 k = 0.0595 0.0344 0.0243 ( 8414 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2274 -5.2274 3.4593 3.4593 4.0152 4.0152 4.1811 4.1811 6.4244 6.4244 7.0556 7.0556 7.0565 7.0565 7.1797 7.1797 k = 0.0714 0.0412 0.0292 ( 8417 PWs) bands (ev): -42.8948 -42.8948 -42.0297 -42.0297 -42.0214 -42.0214 -5.2193 -5.2193 3.3946 3.3946 3.9543 3.9543 4.1648 4.1648 6.4535 6.4535 7.0837 7.0837 7.0862 7.0862 7.2712 7.2712 k = 0.0833 0.0481 0.0340 ( 8423 PWs) bands (ev): -42.8948 -42.8948 -42.0296 -42.0296 -42.0215 -42.0215 -5.2098 -5.2098 3.3144 3.3144 3.8976 3.8976 4.1463 4.1463 6.4757 6.4757 7.1135 7.1135 7.1199 7.1199 7.3799 7.3799 k = 0.0952 0.0550 0.0389 ( 8420 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1988 -5.1988 3.2197 3.2197 3.8469 3.8469 4.1257 4.1257 6.4912 6.4912 7.1447 7.1447 7.1555 7.1555 7.5025 7.5025 k = 0.1071 0.0619 0.0437 ( 8408 PWs) bands (ev): -42.8947 -42.8947 -42.0296 -42.0296 -42.0215 -42.0215 -5.1865 -5.1865 3.1130 3.1130 3.8018 3.8018 4.1036 4.1036 6.5009 6.5009 7.1759 7.1759 7.1910 7.1910 7.6356 7.6356 k = 0.1190 0.0687 0.0486 ( 8405 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1728 -5.1728 2.9971 2.9971 3.7615 3.7615 4.0800 4.0800 6.5060 6.5060 7.2049 7.2049 7.2245 7.2245 7.7757 7.7757 k = 0.1310 0.0756 0.0535 ( 8405 PWs) bands (ev): -42.8947 -42.8947 -42.0295 -42.0295 -42.0216 -42.0216 -5.1579 -5.1579 2.8747 2.8747 3.7248 3.7248 4.0554 4.0554 6.5076 6.5076 7.2297 7.2297 7.2533 7.2533 7.9197 7.9197 k = 0.1429 0.0825 0.0583 ( 8381 PWs) bands (ev): -42.8947 -42.8947 -42.0294 -42.0294 -42.0217 -42.0217 -5.1417 -5.1417 2.7478 2.7478 3.6907 3.6907 4.0300 4.0300 6.5063 6.5063 7.2475 7.2475 7.2746 7.2746 8.0645 8.0645 k = 0.1548 0.0894 0.0632 ( 8384 PWs) bands (ev): -42.8947 -42.8947 -42.0293 -42.0293 -42.0218 -42.0218 -5.1242 -5.1242 2.6183 2.6183 3.6586 3.6586 4.0041 4.0041 6.5030 6.5030 7.2560 7.2560 7.2855 7.2855 8.2074 8.2074 k = 0.1667 0.0962 0.0680 ( 8381 PWs) bands (ev): -42.8947 -42.8947 -42.0292 -42.0292 -42.0218 -42.0218 -5.1057 -5.1057 2.4875 2.4875 3.6280 3.6280 3.9778 3.9778 6.4980 6.4980 7.2535 7.2535 7.2841 7.2841 8.3450 8.3450 k = 0.1786 0.1031 0.0729 ( 8378 PWs) bands (ev): -42.8947 -42.8947 -42.0292 -42.0292 -42.0219 -42.0219 -5.0860 -5.0860 2.3563 2.3563 3.5986 3.5986 3.9515 3.9515 6.4919 6.4919 7.2392 7.2392 7.2696 7.2696 8.4557 8.4557 k = 0.1905 0.1100 0.0778 ( 8375 PWs) bands (ev): -42.8946 -42.8946 -42.0291 -42.0291 -42.0220 -42.0220 -5.0654 -5.0654 2.2256 2.2256 3.5702 3.5702 3.9253 3.9253 6.4848 6.4848 7.2136 7.2136 7.2427 7.2427 8.5027 8.5027 k = 0.2024 0.1168 0.0826 ( 8387 PWs) bands (ev): -42.8946 -42.8946 -42.0290 -42.0290 -42.0221 -42.0221 -5.0438 -5.0438 2.0961 2.0961 3.5427 3.5427 3.8993 3.8993 6.4771 6.4771 7.1782 7.1782 7.2051 7.2051 8.5571 8.5571 k = 0.2143 0.1237 0.0875 ( 8387 PWs) bands (ev): -42.8946 -42.8946 -42.0289 -42.0289 -42.0222 -42.0222 -5.0213 -5.0213 1.9683 1.9683 3.5161 3.5161 3.8738 3.8738 6.4689 6.4689 7.1349 7.1349 7.1593 7.1593 8.6252 8.6252 k = 0.2262 0.1306 0.0923 ( 8372 PWs) bands (ev): -42.8946 -42.8946 -42.0288 -42.0288 -42.0223 -42.0223 -4.9981 -4.9981 1.8427 1.8427 3.4904 3.4904 3.8488 3.8488 6.4604 6.4604 7.0858 7.0858 7.1073 7.1073 8.7053 8.7053 k = 0.2381 0.1375 0.0972 ( 8381 PWs) bands (ev): -42.8946 -42.8946 -42.0287 -42.0287 -42.0224 -42.0224 -4.9741 -4.9741 1.7196 1.7196 3.4656 3.4656 3.8245 3.8245 6.4517 6.4517 7.0327 7.0327 7.0513 7.0513 8.7958 8.7958 k = 0.2500 0.1443 0.1021 ( 8381 PWs) bands (ev): -42.8946 -42.8946 -42.0286 -42.0286 -42.0225 -42.0225 -4.9497 -4.9497 1.5994 1.5994 3.4417 3.4417 3.8009 3.8009 6.4430 6.4430 6.9772 6.9772 6.9929 6.9929 8.8947 8.8947 k = 0.2619 0.1512 0.1069 ( 8366 PWs) bands (ev): -42.8946 -42.8946 -42.0285 -42.0285 -42.0226 -42.0226 -4.9247 -4.9247 1.4824 1.4824 3.4188 3.4188 3.7783 3.7783 6.4344 6.4344 6.9204 6.9204 6.9333 6.9333 9.0002 9.0002 k = 0.2738 0.1581 0.1118 ( 8369 PWs) bands (ev): -42.8945 -42.8945 -42.0283 -42.0283 -42.0227 -42.0227 -4.8994 -4.8994 1.3690 1.3690 3.3968 3.3968 3.7565 3.7565 6.4259 6.4259 6.8634 6.8634 6.8736 6.8736 9.1095 9.1095 k = 0.2857 0.1650 0.1166 ( 8405 PWs) bands (ev): -42.8945 -42.8945 -42.0282 -42.0282 -42.0229 -42.0229 -4.8740 -4.8740 1.2592 1.2592 3.3759 3.3759 3.7358 3.7358 6.4175 6.4175 6.8070 6.8070 6.8146 6.8146 9.2177 9.2177 k = 0.2976 0.1718 0.1215 ( 8405 PWs) bands (ev): -42.8945 -42.8945 -42.0281 -42.0281 -42.0230 -42.0230 -4.8484 -4.8484 1.1536 1.1536 3.3560 3.3560 3.7161 3.7161 6.4095 6.4095 6.7517 6.7517 6.7568 6.7568 9.3150 9.3150 k = 0.3095 0.1787 0.1264 ( 8405 PWs) bands (ev): -42.8945 -42.8945 -42.0280 -42.0280 -42.0231 -42.0231 -4.8230 -4.8230 1.0522 1.0522 3.3372 3.3372 3.6975 3.6975 6.4017 6.4017 6.6981 6.6981 6.7008 6.7008 9.3938 9.3938 k = 0.3214 0.1856 0.1312 ( 8411 PWs) bands (ev): -42.8945 -42.8945 -42.0279 -42.0279 -42.0233 -42.0233 -4.7978 -4.7978 0.9553 0.9553 3.3194 3.3194 3.6799 3.6799 6.3942 6.3942 6.6465 6.6465 6.6469 6.6469 9.4580 9.4580 k = 0.3333 0.1925 0.1361 ( 8423 PWs) bands (ev): -42.8945 -42.8945 -42.0277 -42.0277 -42.0234 -42.0234 -4.7730 -4.7730 0.8632 0.8632 3.3028 3.3028 3.6636 3.6636 6.3871 6.3871 6.5955 6.5955 6.5972 6.5972 9.5136 9.5136 k = 0.3452 0.1993 0.1409 ( 8423 PWs) bands (ev): -42.8945 -42.8945 -42.0276 -42.0276 -42.0235 -42.0235 -4.7488 -4.7488 0.7761 0.7761 3.2873 3.2873 3.6483 3.6483 6.3805 6.3805 6.5468 6.5468 6.5506 6.5506 9.5635 9.5635 k = 0.3571 0.2062 0.1458 ( 8408 PWs) bands (ev): -42.8945 -42.8945 -42.0274 -42.0274 -42.0237 -42.0237 -4.7253 -4.7253 0.6942 0.6942 3.2729 3.2729 3.6342 3.6342 6.3742 6.3742 6.5010 6.5010 6.5067 6.5067 9.6088 9.6088 k = 0.3690 0.2131 0.1507 ( 8408 PWs) bands (ev): -42.8945 -42.8945 -42.0273 -42.0273 -42.0238 -42.0238 -4.7028 -4.7028 0.6179 0.6179 3.2597 3.2597 3.6213 3.6213 6.3684 6.3684 6.4584 6.4584 6.4658 6.4658 9.6502 9.6502 k = 0.3810 0.2199 0.1555 ( 8420 PWs) bands (ev): -42.8945 -42.8945 -42.0272 -42.0272 -42.0240 -42.0240 -4.6815 -4.6815 0.5472 0.5472 3.2476 3.2476 3.6095 3.6095 6.3630 6.3630 6.4190 6.4190 6.4281 6.4281 9.6878 9.6878 k = 0.3929 0.2268 0.1604 ( 8414 PWs) bands (ev): -42.8944 -42.8944 -42.0270 -42.0270 -42.0241 -42.0241 -4.6614 -4.6614 0.4824 0.4824 3.2367 3.2367 3.5989 3.5989 6.3580 6.3580 6.3830 6.3830 6.3937 6.3937 9.7219 9.7219 k = 0.4048 0.2337 0.1652 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0268 -42.0268 -42.0243 -42.0243 -4.6429 -4.6429 0.4238 0.4238 3.2269 3.2269 3.5894 3.5894 6.3505 6.3505 6.3532 6.3532 6.3631 6.3631 9.7524 9.7524 k = 0.4167 0.2406 0.1701 ( 8435 PWs) bands (ev): -42.8944 -42.8944 -42.0267 -42.0267 -42.0245 -42.0245 -4.6260 -4.6260 0.3715 0.3715 3.2183 3.2183 3.5811 3.5811 6.3217 6.3217 6.3344 6.3344 6.3504 6.3504 9.7794 9.7794 k = 0.4286 0.2474 0.1750 ( 8438 PWs) bands (ev): -42.8944 -42.8944 -42.0265 -42.0265 -42.0246 -42.0246 -4.6110 -4.6110 0.3258 0.3258 3.2109 3.2109 3.5739 3.5739 6.2965 6.2965 6.3105 6.3105 6.3468 6.3468 9.8029 9.8029 k = 0.4405 0.2543 0.1798 ( 8429 PWs) bands (ev): -42.8944 -42.8944 -42.0264 -42.0264 -42.0248 -42.0248 -4.5981 -4.5981 0.2867 0.2867 3.2046 3.2046 3.5678 3.5678 6.2751 6.2751 6.2901 6.2901 6.3438 6.3438 9.8228 9.8228 k = 0.4524 0.2612 0.1847 ( 8418 PWs) bands (ev): -42.8944 -42.8944 -42.0262 -42.0262 -42.0249 -42.0249 -4.5872 -4.5872 0.2546 0.2546 3.1994 3.1994 3.5628 3.5628 6.2575 6.2575 6.2733 6.2733 6.3415 6.3415 9.8391 9.8391 k = 0.4643 0.2681 0.1895 ( 8418 PWs) bands (ev): -42.8944 -42.8944 -42.0261 -42.0261 -42.0251 -42.0251 -4.5787 -4.5787 0.2294 0.2294 3.1954 3.1954 3.5590 3.5590 6.2437 6.2437 6.2601 6.2601 6.3396 6.3396 9.8519 9.8519 k = 0.4762 0.2749 0.1944 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0259 -42.0259 -42.0252 -42.0252 -4.5725 -4.5725 0.2113 0.2113 3.1925 3.1925 3.5562 3.5562 6.2339 6.2339 6.2507 6.2507 6.3383 6.3383 9.8610 9.8610 k = 0.4881 0.2818 0.1993 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0257 -42.0257 -42.0254 -42.0254 -4.5687 -4.5687 0.2005 0.2005 3.1908 3.1908 3.5546 3.5546 6.2280 6.2280 6.2451 6.2451 6.3375 6.3375 9.8664 9.8664 k = 0.5000 0.2887 0.2041 ( 8424 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5675 -4.5675 0.1968 0.1968 3.1902 3.1902 3.5541 3.5541 6.2260 6.2260 6.2432 6.2432 6.3372 6.3372 9.8683 9.8683 k = 0.5000 0.2887 0.2041 ( 8424 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5675 -4.5675 0.1968 0.1968 3.1902 3.1902 3.5541 3.5541 6.2260 6.2260 6.2432 6.2432 6.3372 6.3372 9.8683 9.8683 k = 0.5042 0.2766 0.2109 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5670 -4.5670 0.1978 0.1978 3.1845 3.1845 3.5473 3.5473 6.2296 6.2296 6.2478 6.2478 6.3445 6.3445 9.8717 9.8717 k = 0.5083 0.2646 0.2177 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5655 -4.5655 0.2007 0.2007 3.1674 3.1674 3.5277 3.5277 6.2361 6.2361 6.2630 6.2630 6.3690 6.3690 9.8819 9.8819 k = 0.5125 0.2526 0.2245 ( 8401 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5630 -4.5630 0.2054 0.2054 3.1388 3.1388 3.4967 3.4967 6.2376 6.2376 6.2911 6.2911 6.4143 6.4143 9.8988 9.8988 k = 0.5167 0.2406 0.2313 ( 8403 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5595 -4.5595 0.2121 0.2121 3.0988 3.0988 3.4565 3.4565 6.2329 6.2329 6.3317 6.3317 6.4804 6.4804 9.9221 9.9221 k = 0.5208 0.2285 0.2381 ( 8401 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5551 -4.5551 0.2207 0.2207 3.0474 3.0474 3.4096 3.4096 6.2233 6.2233 6.3835 6.3835 6.5643 6.5643 9.9517 9.9517 k = 0.5250 0.2165 0.2449 ( 8407 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5497 -4.5497 0.2312 0.2312 2.9854 2.9854 3.3583 3.3583 6.2100 6.2100 6.4457 6.4457 6.6632 6.6632 9.9871 9.9871 k = 0.5292 0.2045 0.2518 ( 8411 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5434 -4.5434 0.2435 0.2435 2.9134 2.9134 3.3045 3.3045 6.1936 6.1936 6.5174 6.5174 6.7745 6.7745 10.0277 10.0277 k = 0.5333 0.1925 0.2586 ( 8412 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5363 -4.5363 0.2578 0.2578 2.8329 2.8329 3.2493 3.2493 6.1745 6.1745 6.5979 6.5979 6.8960 6.8960 10.0728 10.0728 k = 0.5375 0.1804 0.2654 ( 8413 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5284 -4.5284 0.2739 0.2739 2.7453 2.7453 3.1936 3.1936 6.1532 6.1532 6.6864 6.6864 7.0259 7.0259 10.1209 10.1209 k = 0.5417 0.1684 0.2722 ( 8417 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5196 -4.5196 0.2919 0.2919 2.6523 2.6523 3.1377 3.1377 6.1299 6.1299 6.7822 6.7822 7.1626 7.1626 10.1696 10.1696 k = 0.5458 0.1564 0.2790 ( 8410 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5102 -4.5102 0.3117 0.3117 2.5554 2.5554 3.0820 3.0820 6.1048 6.1048 6.8848 6.8848 7.3047 7.3047 10.2135 10.2135 k = 0.5500 0.1443 0.2858 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5002 -4.5002 0.3334 0.3334 2.4558 2.4558 3.0266 3.0266 6.0782 6.0782 6.9934 6.9934 7.4511 7.4511 10.2396 10.2396 k = 0.5542 0.1323 0.2926 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.4895 -4.4895 0.3568 0.3568 2.3548 2.3548 2.9717 2.9717 6.0503 6.0503 7.1076 7.1076 7.6007 7.6007 10.2224 10.2224 k = 0.5583 0.1203 0.2994 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.4784 -4.4784 0.3820 0.3820 2.2533 2.2533 2.9175 2.9175 6.0212 6.0212 7.2268 7.2268 7.7526 7.7526 10.1503 10.1503 k = 0.5625 0.1083 0.3062 ( 8402 PWs) bands (ev): -42.8944 -42.8944 -42.0257 -42.0257 -42.0255 -42.0255 -4.4668 -4.4668 0.4090 0.4090 2.1522 2.1522 2.8642 2.8642 5.9912 5.9912 7.3505 7.3505 7.9060 7.9060 10.0462 10.0462 k = 0.5667 0.0962 0.3130 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0255 -42.0255 -4.4550 -4.4550 0.4377 0.4377 2.0521 2.0521 2.8119 2.8119 5.9604 5.9604 7.4782 7.4782 8.0600 8.0600 9.9301 9.9301 k = 0.5708 0.0842 0.3198 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.4429 -4.4429 0.4681 0.4681 1.9538 1.9538 2.7608 2.7608 5.9289 5.9289 7.6094 7.6094 8.2138 8.2138 9.8104 9.8104 k = 0.5750 0.0722 0.3266 ( 8402 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.4307 -4.4307 0.5001 0.5001 1.8577 1.8577 2.7110 2.7110 5.8970 5.8970 7.7436 7.7436 8.3663 8.3663 9.6907 9.6907 k = 0.5792 0.0601 0.3334 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.4185 -4.4185 0.5337 0.5337 1.7643 1.7643 2.6628 2.6628 5.8647 5.8647 7.8802 7.8802 8.5164 8.5164 9.5731 9.5731 k = 0.5833 0.0481 0.3402 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.4064 -4.4064 0.5687 0.5687 1.6742 1.6742 2.6161 2.6161 5.8322 5.8322 8.0186 8.0186 8.6621 8.6621 9.4597 9.4597 k = 0.5875 0.0361 0.3470 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0253 -42.0253 -4.3946 -4.3946 0.6050 0.6050 1.5877 1.5877 2.5712 2.5712 5.7996 5.7996 8.1580 8.1580 8.7991 8.7991 9.3543 9.3543 k = 0.5917 0.0241 0.3538 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3831 -4.3831 0.6425 0.6425 1.5054 1.5054 2.5282 2.5282 5.7670 5.7670 8.2977 8.2977 8.9144 8.9144 9.2695 9.2695 k = 0.5958 0.0120 0.3606 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3721 -4.3721 0.6809 0.6809 1.4278 1.4278 2.4871 2.4871 5.7345 5.7345 8.4363 8.4363 8.9645 8.9645 9.2480 9.2480 k = 0.6000-0.0000 0.3674 ( 8419 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0252 -42.0252 -4.3618 -4.3618 0.7199 0.7199 1.3556 1.3556 2.4481 2.4481 5.7023 5.7023 8.5726 8.5726 8.9195 8.9195 9.3186 9.3186 k = 0.6042-0.0120 0.3742 ( 8415 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.3522 -4.3522 0.7587 0.7587 1.2895 1.2895 2.4112 2.4112 5.6704 5.6704 8.7034 8.7034 8.8360 8.8360 9.4249 9.4249 k = 0.6083-0.0241 0.3810 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0251 -42.0251 -4.3435 -4.3435 0.7962 0.7962 1.2309 1.2309 2.3765 2.3765 5.6389 5.6389 8.7333 8.7333 8.8380 8.8380 9.5346 9.5346 k = 0.6125-0.0361 0.3878 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.3359 -4.3359 0.8305 0.8305 1.1820 1.1820 2.3441 2.3441 5.6080 5.6080 8.6394 8.6394 8.9538 8.9538 9.6376 9.6376 k = 0.6167-0.0481 0.3946 ( 8425 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3294 -4.3294 0.8578 0.8578 1.1467 1.1467 2.3141 2.3141 5.5778 5.5778 8.5440 8.5440 9.0612 9.0612 9.7295 9.7295 k = 0.6208-0.0601 0.4014 ( 8417 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3242 -4.3242 0.8730 0.8730 1.1302 1.1302 2.2864 2.2864 5.5482 5.5482 8.4502 8.4502 9.1557 9.1557 9.8071 9.8071 k = 0.6250-0.0722 0.4082 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.6250-0.0722 0.4082 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.6176-0.0679 0.4203 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3203 -4.3203 0.8736 0.8736 1.1368 1.1368 2.2557 2.2557 5.5281 5.5281 8.3601 8.3601 9.2007 9.2007 9.9037 9.9037 k = 0.6103-0.0637 0.4323 ( 8424 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3197 -4.3197 0.8758 0.8758 1.1394 1.1394 2.2391 2.2391 5.5536 5.5536 8.3646 8.3646 9.1140 9.1140 9.9926 9.9926 k = 0.6029-0.0594 0.4443 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3187 -4.3187 0.8795 0.8795 1.1439 1.1439 2.2124 2.2124 5.5954 5.5954 8.3718 8.3718 9.0004 9.0004 10.1094 10.1094 k = 0.5956-0.0552 0.4563 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3175 -4.3175 0.8846 0.8846 1.1500 1.1500 2.1763 2.1763 5.6523 5.6523 8.3816 8.3816 8.8752 8.8752 10.2366 10.2366 k = 0.5882-0.0509 0.4683 ( 8415 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3159 -4.3159 0.8911 0.8911 1.1578 1.1578 2.1323 2.1323 5.7230 5.7230 8.3927 8.3927 8.7467 8.7467 10.3064 10.3064 k = 0.5809-0.0467 0.4803 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3140 -4.3140 0.8990 0.8990 1.1673 1.1673 2.0818 2.0818 5.8059 5.8059 8.4004 8.4004 8.6230 8.6230 10.2203 10.2203 k = 0.5735-0.0425 0.4923 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3119 -4.3119 0.9082 0.9082 1.1782 1.1782 2.0261 2.0261 5.8994 5.8994 8.3813 8.3813 8.5301 8.5301 10.1178 10.1178 k = 0.5662-0.0382 0.5043 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.3096 -4.3096 0.9187 0.9187 1.1905 1.1905 1.9670 1.9670 6.0017 6.0017 8.2937 8.2937 8.5110 8.5110 10.0115 10.0115 k = 0.5588-0.0340 0.5163 ( 8396 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0251 -42.0251 -4.3072 -4.3072 0.9302 0.9302 1.2040 1.2040 1.9058 1.9058 6.1110 6.1110 8.1733 8.1733 8.5312 8.5312 9.9034 9.9034 k = 0.5515-0.0297 0.5283 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.3048 -4.3048 0.9428 0.9428 1.2184 1.2184 1.8442 1.8442 6.2255 6.2255 8.0472 8.0472 8.5650 8.5650 9.7944 9.7944 k = 0.5441-0.0255 0.5403 ( 8399 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0252 -42.0252 -4.3024 -4.3024 0.9560 0.9560 1.2332 1.2332 1.7837 1.7837 6.3431 6.3431 7.9218 7.9218 8.6072 8.6072 9.6851 9.6851 k = 0.5368-0.0212 0.5523 ( 8409 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3001 -4.3001 0.9698 0.9698 1.2479 1.2479 1.7263 1.7263 6.4617 6.4617 7.7994 7.7994 8.6573 8.6573 9.5760 9.5760 k = 0.5294-0.0170 0.5643 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0253 -42.0253 -4.2980 -4.2980 0.9834 0.9834 1.2615 1.2615 1.6739 1.6739 6.5784 6.5784 7.6822 7.6822 8.7154 8.7154 9.4674 9.4674 k = 0.5221-0.0127 0.5764 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.2962 -4.2962 0.9964 0.9964 1.2728 1.2728 1.6293 1.6293 6.6891 6.6891 7.5731 7.5731 8.7823 8.7823 9.3596 9.3596 k = 0.5147-0.0085 0.5884 ( 8407 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.2948 -4.2948 1.0077 1.0077 1.2804 1.2804 1.5953 1.5953 6.7870 6.7870 7.4777 7.4777 8.8585 8.8585 9.2529 9.2529 k = 0.5074-0.0042 0.6004 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0255 -42.0255 -4.2938 -4.2938 1.0158 1.0158 1.2837 1.2837 1.5745 1.5745 6.8593 6.8593 7.4076 7.4076 8.9449 8.9449 9.1475 9.1475 k = 0.5000-0.0000 0.6124 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2935 -4.2935 1.0189 1.0189 1.2841 1.2841 1.5678 1.5678 6.8870 6.8870 7.3809 7.3809 9.0345 9.0345 9.0514 9.0514 k = 0.5000-0.0000 0.6124 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2935 -4.2935 1.0189 1.0189 1.2841 1.2841 1.5678 1.5678 6.8870 6.8870 7.3809 7.3809 9.0345 9.0345 9.0514 9.0514 k = 0.5000 0.0085 0.6004 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2942 -4.2942 1.0164 1.0164 1.2803 1.2803 1.5786 1.5786 6.8850 6.8850 7.3773 7.3773 9.0391 9.0391 9.0566 9.0566 k = 0.5000 0.0170 0.5884 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2961 -4.2961 1.0084 1.0084 1.2723 1.2723 1.6084 1.6084 6.8789 6.8789 7.3664 7.3664 9.0527 9.0527 9.0721 9.0721 k = 0.5000 0.0255 0.5764 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.2994 -4.2994 0.9932 0.9932 1.2671 1.2671 1.6515 1.6515 6.8690 6.8690 7.3487 7.3487 9.0748 9.0748 9.0977 9.0977 k = 0.5000 0.0340 0.5643 ( 8416 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3039 -4.3039 0.9702 0.9702 1.2701 1.2701 1.7033 1.7033 6.8556 6.8556 7.3249 7.3249 9.1050 9.1050 9.1331 9.1331 k = 0.5000 0.0425 0.5523 ( 8420 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3096 -4.3096 0.9399 0.9399 1.2833 1.2833 1.7611 1.7611 6.8389 6.8389 7.2956 7.2956 9.1429 9.1429 9.1773 9.1773 k = 0.5000 0.0509 0.5403 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3164 -4.3164 0.9042 0.9042 1.3064 1.3064 1.8230 1.8230 6.8193 6.8193 7.2617 7.2617 9.1881 9.1881 9.2296 9.2296 k = 0.5000 0.0594 0.5283 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3243 -4.3243 0.8652 0.8652 1.3385 1.3385 1.8879 1.8879 6.7973 6.7973 7.2239 7.2239 9.2399 9.2399 9.2890 9.2890 k = 0.5000 0.0679 0.5163 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3332 -4.3332 0.8243 0.8243 1.3784 1.3784 1.9552 1.9552 6.7732 6.7732 7.1830 7.1830 9.2979 9.2979 9.3546 9.3546 k = 0.5000 0.0764 0.5043 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3429 -4.3429 0.7827 0.7827 1.4253 1.4253 2.0244 2.0244 6.7476 6.7476 7.1396 7.1396 9.3611 9.3611 9.4252 9.4252 k = 0.5000 0.0849 0.4923 ( 8406 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3534 -4.3534 0.7411 0.7411 1.4786 1.4786 2.0951 2.0951 6.7207 6.7207 7.0943 7.0943 9.4277 9.4277 9.4995 9.4995 k = 0.5000 0.0934 0.4803 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3645 -4.3645 0.7000 0.7000 1.5377 1.5377 2.1670 2.1670 6.6930 6.6930 7.0476 7.0476 9.4925 9.4925 9.5749 9.5749 k = 0.5000 0.1019 0.4683 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3761 -4.3761 0.6597 0.6597 1.6023 1.6023 2.2398 2.2398 6.6647 6.6647 7.0000 7.0000 9.5256 9.5256 9.6447 9.6447 k = 0.5000 0.1104 0.4563 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.3882 -4.3882 0.6206 0.6206 1.6719 1.6719 2.3133 2.3133 6.6363 6.6363 6.9517 6.9517 9.4307 9.4307 9.7115 9.7115 k = 0.5000 0.1189 0.4443 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.4006 -4.4006 0.5828 0.5828 1.7462 1.7462 2.3873 2.3873 6.6079 6.6079 6.9031 6.9031 9.2478 9.2478 9.7918 9.7918 k = 0.5000 0.1274 0.4323 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.4132 -4.4132 0.5464 0.5464 1.8248 1.8248 2.4615 2.4615 6.5799 6.5799 6.8544 6.8544 9.0462 9.0462 9.8807 9.8807 k = 0.5000 0.1358 0.4203 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.4259 -4.4259 0.5116 0.5116 1.9074 1.9074 2.5358 2.5358 6.5523 6.5523 6.8060 6.8060 8.8411 8.8411 9.9739 9.9739 k = 0.5000 0.1443 0.4082 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.4385 -4.4385 0.4784 0.4784 1.9935 1.9935 2.6099 2.6099 6.5254 6.5254 6.7579 6.7579 8.6362 8.6362 10.0683 10.0683 k = 0.5000 0.1528 0.3962 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0256 -42.0256 -42.0256 -42.0256 -4.4510 -4.4510 0.4468 0.4468 2.0827 2.0827 2.6835 2.6835 6.4994 6.4994 6.7105 6.7105 8.4333 8.4333 10.1589 10.1589 k = 0.5000 0.1613 0.3842 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.4633 -4.4633 0.4170 0.4170 2.1745 2.1745 2.7566 2.7566 6.4744 6.4744 6.6639 6.6639 8.2335 8.2335 10.2357 10.2357 k = 0.5000 0.1698 0.3722 ( 8410 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.4752 -4.4752 0.3890 0.3890 2.2683 2.2683 2.8287 2.8287 6.4505 6.4505 6.6183 6.6183 8.0376 8.0376 10.2837 10.2837 k = 0.5000 0.1783 0.3602 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.4867 -4.4867 0.3629 0.3629 2.3635 2.3635 2.8998 2.8998 6.4279 6.4279 6.5739 6.5739 7.8462 7.8462 10.2935 10.2935 k = 0.5000 0.1868 0.3482 ( 8416 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.4977 -4.4977 0.3385 0.3385 2.4592 2.4592 2.9696 2.9696 6.4065 6.4065 6.5310 6.5310 7.6601 7.6601 10.2711 10.2711 k = 0.5000 0.1953 0.3362 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5081 -4.5081 0.3161 0.3161 2.5545 2.5545 3.0378 3.0378 6.3864 6.3864 6.4898 6.4898 7.4801 7.4801 10.2301 10.2301 k = 0.5000 0.2038 0.3242 ( 8412 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5179 -4.5179 0.2955 0.2955 2.6483 2.6483 3.1044 3.1044 6.3677 6.3677 6.4506 6.4506 7.3072 7.3072 10.1810 10.1810 k = 0.5000 0.2123 0.3122 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5269 -4.5269 0.2768 0.2768 2.7393 2.7393 3.1691 3.1691 6.3504 6.3504 6.4137 6.4137 7.1424 7.1424 10.1299 10.1299 k = 0.5000 0.2208 0.3002 ( 8402 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5351 -4.5351 0.2601 0.2601 2.8259 2.8259 3.2319 3.2319 6.3342 6.3342 6.3797 6.3797 6.9870 6.9870 10.0800 10.0800 k = 0.5000 0.2292 0.2882 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5425 -4.5425 0.2453 0.2453 2.9064 2.9064 3.2923 3.2923 6.3190 6.3190 6.3490 6.3490 6.8427 6.8427 10.0335 10.0335 k = 0.5000 0.2377 0.2762 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5490 -4.5490 0.2325 0.2325 2.9792 2.9792 3.3500 3.3500 6.3035 6.3035 6.3230 6.3230 6.7113 6.7113 9.9914 9.9914 k = 0.5000 0.2462 0.2642 ( 8400 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5546 -4.5546 0.2216 0.2216 3.0426 3.0426 3.4040 3.4040 6.2859 6.2859 6.3035 6.3035 6.5951 6.5951 9.9548 9.9548 k = 0.5000 0.2547 0.2522 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5592 -4.5592 0.2127 0.2127 3.0955 3.0955 3.4529 3.4529 6.2676 6.2676 6.2889 6.2889 6.4973 6.4973 9.9241 9.9241 k = 0.5000 0.2632 0.2401 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5628 -4.5628 0.2058 0.2058 3.1369 3.1369 3.4946 3.4946 6.2516 6.2516 6.2751 6.2751 6.4214 6.4214 9.8999 9.8999 k = 0.5000 0.2717 0.2281 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5654 -4.5654 0.2008 0.2008 3.1665 3.1665 3.5267 3.5267 6.2389 6.2389 6.2605 6.2605 6.3709 6.3709 9.8824 9.8824 k = 0.5000 0.2802 0.2161 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5670 -4.5670 0.1978 0.1978 3.1843 3.1843 3.5471 3.5471 6.2298 6.2298 6.2479 6.2479 6.3448 6.3448 9.8718 9.8718 k = 0.5000 0.2887 0.2041 ( 8424 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5675 -4.5675 0.1968 0.1968 3.1902 3.1902 3.5541 3.5541 6.2260 6.2260 6.2432 6.2432 6.3372 6.3372 9.8683 9.8683 k = 0.5000 0.2887 0.2041 ( 8424 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5675 -4.5675 0.1968 0.1968 3.1902 3.1902 3.5541 3.5541 6.2260 6.2260 6.2432 6.2432 6.3372 6.3372 9.8683 9.8683 k = 0.4958 0.2863 0.2177 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5670 -4.5670 0.1978 0.1978 3.1845 3.1845 3.5473 3.5473 6.2296 6.2296 6.2478 6.2478 6.3445 6.3445 9.8717 9.8717 k = 0.4917 0.2839 0.2313 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5655 -4.5655 0.2007 0.2007 3.1674 3.1674 3.5277 3.5277 6.2361 6.2361 6.2630 6.2630 6.3690 6.3690 9.8819 9.8819 k = 0.4875 0.2815 0.2449 ( 8401 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5630 -4.5630 0.2054 0.2054 3.1388 3.1388 3.4967 3.4967 6.2376 6.2376 6.2911 6.2911 6.4143 6.4143 9.8988 9.8988 k = 0.4833 0.2791 0.2586 ( 8403 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5595 -4.5595 0.2121 0.2121 3.0988 3.0988 3.4565 3.4565 6.2329 6.2329 6.3317 6.3317 6.4804 6.4804 9.9221 9.9221 k = 0.4792 0.2766 0.2722 ( 8401 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5551 -4.5551 0.2207 0.2207 3.0474 3.0474 3.4096 3.4096 6.2233 6.2233 6.3835 6.3835 6.5643 6.5643 9.9517 9.9517 k = 0.4750 0.2742 0.2858 ( 8407 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5497 -4.5497 0.2312 0.2312 2.9854 2.9854 3.3583 3.3583 6.2100 6.2100 6.4457 6.4457 6.6632 6.6632 9.9871 9.9871 k = 0.4708 0.2718 0.2994 ( 8411 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5434 -4.5434 0.2435 0.2435 2.9134 2.9134 3.3045 3.3045 6.1936 6.1936 6.5174 6.5174 6.7745 6.7745 10.0277 10.0277 k = 0.4667 0.2694 0.3130 ( 8412 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5363 -4.5363 0.2578 0.2578 2.8329 2.8329 3.2493 3.2493 6.1745 6.1745 6.5979 6.5979 6.8960 6.8960 10.0728 10.0728 k = 0.4625 0.2670 0.3266 ( 8413 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0256 -42.0256 -4.5284 -4.5284 0.2739 0.2739 2.7453 2.7453 3.1936 3.1936 6.1532 6.1532 6.6864 6.6864 7.0259 7.0259 10.1209 10.1209 k = 0.4583 0.2646 0.3402 ( 8417 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5196 -4.5196 0.2919 0.2919 2.6523 2.6523 3.1377 3.1377 6.1299 6.1299 6.7822 6.7822 7.1626 7.1626 10.1696 10.1696 k = 0.4542 0.2622 0.3538 ( 8410 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5102 -4.5102 0.3117 0.3117 2.5554 2.5554 3.0820 3.0820 6.1048 6.1048 6.8848 6.8848 7.3047 7.3047 10.2135 10.2135 k = 0.4500 0.2598 0.3674 ( 8408 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.5002 -4.5002 0.3334 0.3334 2.4558 2.4558 3.0266 3.0266 6.0782 6.0782 6.9934 6.9934 7.4511 7.4511 10.2396 10.2396 k = 0.4458 0.2574 0.3810 ( 8406 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.4895 -4.4895 0.3568 0.3568 2.3548 2.3548 2.9717 2.9717 6.0503 6.0503 7.1076 7.1076 7.6007 7.6007 10.2224 10.2224 k = 0.4417 0.2550 0.3946 ( 8404 PWs) bands (ev): -42.8944 -42.8944 -42.0256 -42.0256 -42.0255 -42.0255 -4.4784 -4.4784 0.3820 0.3820 2.2533 2.2533 2.9175 2.9175 6.0212 6.0212 7.2268 7.2268 7.7526 7.7526 10.1503 10.1503 k = 0.4375 0.2526 0.4082 ( 8402 PWs) bands (ev): -42.8944 -42.8944 -42.0257 -42.0257 -42.0255 -42.0255 -4.4668 -4.4668 0.4090 0.4090 2.1522 2.1522 2.8642 2.8642 5.9912 5.9912 7.3505 7.3505 7.9060 7.9060 10.0462 10.0462 k = 0.4333 0.2502 0.4219 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0255 -42.0255 -4.4550 -4.4550 0.4377 0.4377 2.0521 2.0521 2.8119 2.8119 5.9604 5.9604 7.4782 7.4782 8.0600 8.0600 9.9301 9.9301 k = 0.4292 0.2478 0.4355 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.4429 -4.4429 0.4681 0.4681 1.9538 1.9538 2.7608 2.7608 5.9289 5.9289 7.6094 7.6094 8.2138 8.2138 9.8104 9.8104 k = 0.4250 0.2454 0.4491 ( 8402 PWs) bands (ev): -42.8943 -42.8943 -42.0257 -42.0257 -42.0254 -42.0254 -4.4307 -4.4307 0.5001 0.5001 1.8577 1.8577 2.7110 2.7110 5.8970 5.8970 7.7436 7.7436 8.3663 8.3663 9.6907 9.6907 k = 0.4208 0.2430 0.4627 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.4185 -4.4185 0.5337 0.5337 1.7643 1.7643 2.6628 2.6628 5.8647 5.8647 7.8802 7.8802 8.5164 8.5164 9.5731 9.5731 k = 0.4167 0.2406 0.4763 ( 8404 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0254 -42.0254 -4.4064 -4.4064 0.5687 0.5687 1.6742 1.6742 2.6161 2.6161 5.8322 5.8322 8.0186 8.0186 8.6621 8.6621 9.4597 9.4597 k = 0.4125 0.2382 0.4899 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0258 -42.0258 -42.0253 -42.0253 -4.3946 -4.3946 0.6050 0.6050 1.5877 1.5877 2.5712 2.5712 5.7996 5.7996 8.1580 8.1580 8.7991 8.7991 9.3543 9.3543 k = 0.4083 0.2358 0.5035 ( 8408 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3831 -4.3831 0.6425 0.6425 1.5054 1.5054 2.5282 2.5282 5.7670 5.7670 8.2977 8.2977 8.9144 8.9144 9.2695 9.2695 k = 0.4042 0.2333 0.5171 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0253 -42.0253 -4.3721 -4.3721 0.6809 0.6809 1.4278 1.4278 2.4871 2.4871 5.7345 5.7345 8.4363 8.4363 8.9645 8.9645 9.2480 9.2480 k = 0.4000 0.2309 0.5307 ( 8419 PWs) bands (ev): -42.8943 -42.8943 -42.0259 -42.0259 -42.0252 -42.0252 -4.3618 -4.3618 0.7199 0.7199 1.3556 1.3556 2.4481 2.4481 5.7023 5.7023 8.5726 8.5726 8.9195 8.9195 9.3186 9.3186 k = 0.3958 0.2285 0.5443 ( 8415 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0252 -42.0252 -4.3522 -4.3522 0.7587 0.7587 1.2895 1.2895 2.4112 2.4112 5.6704 5.6704 8.7034 8.7034 8.8360 8.8360 9.4249 9.4249 k = 0.3917 0.2261 0.5579 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0260 -42.0260 -42.0251 -42.0251 -4.3435 -4.3435 0.7962 0.7962 1.2309 1.2309 2.3765 2.3765 5.6389 5.6389 8.7333 8.7333 8.8380 8.8380 9.5346 9.5346 k = 0.3875 0.2237 0.5715 ( 8413 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0251 -42.0251 -4.3359 -4.3359 0.8305 0.8305 1.1820 1.1820 2.3441 2.3441 5.6080 5.6080 8.6394 8.6394 8.9538 8.9538 9.6376 9.6376 k = 0.3833 0.2213 0.5852 ( 8425 PWs) bands (ev): -42.8943 -42.8943 -42.0261 -42.0261 -42.0250 -42.0250 -4.3294 -4.3294 0.8578 0.8578 1.1467 1.1467 2.3141 2.3141 5.5778 5.5778 8.5440 8.5440 9.0612 9.0612 9.7295 9.7295 k = 0.3792 0.2189 0.5988 ( 8417 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0250 -42.0250 -4.3242 -4.3242 0.8730 0.8730 1.1302 1.1302 2.2864 2.2864 5.5482 5.5482 8.4502 8.4502 9.1557 9.1557 9.8071 9.8071 k = 0.3750 0.2165 0.6124 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.6250-0.0722 0.4082 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0262 -42.0262 -42.0249 -42.0249 -4.3204 -4.3204 0.8728 0.8728 1.1359 1.1359 2.2612 2.2612 5.5195 5.5195 8.3587 8.3587 9.2351 9.2351 9.8685 9.8685 k = 0.6176-0.0849 0.4082 ( 8402 PWs) bands (ev): -42.8943 -42.8943 -42.0263 -42.0263 -42.0248 -42.0248 -4.3156 -4.3156 0.8573 0.8573 1.1698 1.1698 2.2202 2.2202 5.4687 5.4687 8.2032 8.2032 9.3621 9.3621 9.9626 9.9626 k = 0.6103-0.0976 0.4082 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0264 -42.0264 -42.0247 -42.0247 -4.3115 -4.3115 0.8382 0.8382 1.2121 1.2121 2.1816 2.1816 5.4159 5.4159 8.0562 8.0562 9.4899 9.4899 10.0577 10.0577 k = 0.6029-0.1104 0.4082 ( 8410 PWs) bands (ev): -42.8943 -42.8943 -42.0265 -42.0265 -42.0247 -42.0247 -4.3083 -4.3083 0.8177 0.8177 1.2601 1.2601 2.1456 2.1456 5.3610 5.3610 7.9182 7.9182 9.6179 9.6179 10.1532 10.1532 k = 0.5956-0.1231 0.4082 ( 8414 PWs) bands (ev): -42.8943 -42.8943 -42.0266 -42.0266 -42.0246 -42.0246 -4.3058 -4.3058 0.7970 0.7970 1.3119 1.3119 2.1123 2.1123 5.3042 5.3042 7.7897 7.7897 9.7454 9.7454 10.2488 10.2488 k = 0.5882-0.1358 0.4082 ( 8412 PWs) bands (ev): -42.8943 -42.8943 -42.0267 -42.0267 -42.0245 -42.0245 -4.3038 -4.3038 0.7770 0.7770 1.3661 1.3661 2.0819 2.0819 5.2456 5.2456 7.6712 7.6712 9.8718 9.8718 10.3440 10.3440 k = 0.5809-0.1486 0.4082 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0267 -42.0267 -42.0244 -42.0244 -4.3024 -4.3024 0.7579 0.7579 1.4215 1.4215 2.0544 2.0544 5.1856 5.1856 7.5628 7.5628 9.9960 9.9960 10.4384 10.4384 k = 0.5735-0.1613 0.4082 ( 8400 PWs) bands (ev): -42.8943 -42.8943 -42.0268 -42.0268 -42.0243 -42.0243 -4.3014 -4.3014 0.7402 0.7402 1.4769 1.4769 2.0302 2.0302 5.1249 5.1249 7.4648 7.4648 10.1168 10.1168 10.5316 10.5316 k = 0.5662-0.1741 0.4082 ( 8398 PWs) bands (ev): -42.8943 -42.8943 -42.0269 -42.0269 -42.0243 -42.0243 -4.3008 -4.3008 0.7238 0.7238 1.5309 1.5309 2.0095 2.0095 5.0642 5.0642 7.3771 7.3771 10.2330 10.2330 10.6230 10.6230 k = 0.5588-0.1868 0.4082 ( 8396 PWs) bands (ev): -42.8943 -42.8943 -42.0269 -42.0269 -42.0242 -42.0242 -4.3005 -4.3005 0.7091 0.7091 1.5822 1.5822 1.9927 1.9927 5.0045 5.0045 7.2997 7.2997 10.3429 10.3429 10.7120 10.7120 k = 0.5515-0.1995 0.4082 ( 8384 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0242 -42.0242 -4.3003 -4.3003 0.6959 0.6959 1.6292 1.6292 1.9803 1.9803 4.9469 4.9469 7.2324 7.2324 10.4449 10.4449 10.7979 10.7979 k = 0.5441-0.2123 0.4082 ( 8376 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0241 -42.0241 -4.3003 -4.3003 0.6845 0.6845 1.6701 1.6701 1.9727 1.9727 4.8928 4.8928 7.1749 7.1749 10.5371 10.5371 10.8794 10.8794 k = 0.5368-0.2250 0.4082 ( 8376 PWs) bands (ev): -42.8943 -42.8943 -42.0270 -42.0270 -42.0241 -42.0241 -4.3004 -4.3004 0.6747 0.6747 1.7037 1.7037 1.9703 1.9703 4.8437 4.8437 7.1270 7.1270 10.6178 10.6178 10.9549 10.9549 k = 0.5294-0.2377 0.4082 ( 8388 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0241 -42.0241 -4.3006 -4.3006 0.6667 0.6667 1.7289 1.7289 1.9726 1.9726 4.8008 4.8008 7.0882 7.0882 10.6857 10.6857 11.0224 11.0224 k = 0.5221-0.2505 0.4082 ( 8392 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0241 -42.0241 -4.3008 -4.3008 0.6605 0.6605 1.7462 1.7462 1.9783 1.9783 4.7658 4.7658 7.0585 7.0585 10.7395 10.7395 11.0791 11.0791 k = 0.5147-0.2632 0.4082 ( 8384 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3009 -4.3009 0.6560 0.6560 1.7569 1.7569 1.9848 1.9848 4.7397 4.7397 7.0374 7.0374 10.7785 10.7785 11.1222 11.1222 k = 0.5074-0.2759 0.4082 ( 8366 PWs) bands (ev): -42.8943 -42.8943 -42.0271 -42.0271 -42.0240 -42.0240 -4.3010 -4.3010 0.6533 0.6533 1.7625 1.7625 1.9899 1.9899 4.7236 4.7236 7.0248 7.0248 10.8021 10.8021 11.1493 11.1493 k = 0.5000-0.2887 0.4082 ( 8336 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0240 -42.0240 -4.3010 -4.3010 0.6524 0.6524 1.7642 1.7642 1.9918 1.9918 4.7182 4.7182 7.0206 7.0206 10.8100 10.8100 11.1586 11.1586 Writing output data file Li3Sb.save init_run : 0.18s CPU 0.31s WALL ( 1 calls) electrons : 82.52s CPU 83.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 82.52s CPU 83.61s 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 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 320 calls) cegterg : 70.26s CPU 70.91s WALL ( 327 calls) Called by sum_band: Called by *egterg: h_psi : 57.81s CPU 58.63s WALL ( 5708 calls) s_psi : 1.36s CPU 1.37s WALL ( 5708 calls) g_psi : 0.14s CPU 0.18s WALL ( 5061 calls) cdiaghg : 13.98s CPU 14.11s WALL ( 5381 calls) cegterg:over : 2.22s CPU 2.10s WALL ( 5061 calls) cegterg:upda : 2.44s CPU 2.31s WALL ( 5061 calls) cegterg:last : 1.07s CPU 1.13s WALL ( 993 calls) cdiaghg:chol : 0.86s CPU 0.88s WALL ( 5381 calls) cdiaghg:inve : 0.13s CPU 0.16s WALL ( 5381 calls) cdiaghg:para : 1.07s CPU 1.01s WALL ( 10762 calls) Called by h_psi: h_psi:vloc : 54.54s CPU 55.25s WALL ( 5708 calls) h_psi:vnl : 3.20s CPU 3.26s WALL ( 5708 calls) add_vuspsi : 1.52s CPU 1.61s WALL ( 5708 calls) General routines calbec : 1.66s CPU 1.63s WALL ( 5708 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 51.72s CPU 52.33s WALL ( 307180 calls) davcio : 0.12s CPU 0.20s WALL ( 640 calls) Parallel routines fft_scatter : 16.28s CPU 16.54s WALL ( 307195 calls) PWSCF : 1m33.81s CPU 1m47.29s WALL This run was terminated on: 20:20:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=