Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:18:39 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: ./Li3Tl.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 62 62 17 1963 1963 288 Max 63 63 18 1968 1968 290 Sum 2245 2245 637 70721 70721 10417 bravais-lattice index = 14 lattice parameter (alat) = 8.9140 a.u. unit-cell volume = 500.8519 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 8.914044 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031646 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031646 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031646 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031646 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031646 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031646 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031646 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031646 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031646 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031646 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031646 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031646 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031646 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031646 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031646 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031646 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031646 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031646 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031646 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031646 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031646 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031646 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031646 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031646 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031646 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031646 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031646 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031646 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031646 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031646 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031646 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031646 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031646 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031646 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031646 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031646 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031646 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031646 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031646 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031646 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031646 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031646 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031646 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031646 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031646 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031646 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031646 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031646 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031646 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031646 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031646 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031646 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031646 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031646 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031646 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031646 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031646 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031646 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031646 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031646 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031646 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031646 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031646 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031646 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031646 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031646 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031646 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031646 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031646 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031646 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031646 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031646 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031646 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031646 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031646 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031646 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031646 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031646 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031646 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031646 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031646 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031646 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 94) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031646 k( 95) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031646 k( 96) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031646 k( 97) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031646 k( 98) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031646 k( 99) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031646 k( 100) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031646 k( 101) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031646 k( 102) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031646 k( 103) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031646 k( 104) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031646 k( 105) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031646 k( 106) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031646 k( 107) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031646 k( 108) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031646 k( 109) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031646 k( 110) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031646 k( 111) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031646 k( 112) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031646 k( 113) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031646 k( 114) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031646 k( 115) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031646 k( 116) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031646 k( 117) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031646 k( 118) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031646 k( 119) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031646 k( 120) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031646 k( 121) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031646 k( 122) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031646 k( 123) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031646 k( 124) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031646 k( 125) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031646 k( 126) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031646 k( 127) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031646 k( 128) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031646 k( 129) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031646 k( 130) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031646 k( 131) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031646 k( 132) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031646 k( 133) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031646 k( 134) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031646 k( 135) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031646 k( 136) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031646 k( 137) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031646 k( 138) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031646 k( 139) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031646 k( 140) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031646 k( 141) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031646 k( 142) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031646 k( 146) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031646 k( 147) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031646 k( 148) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031646 k( 149) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031646 k( 150) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031646 k( 151) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031646 k( 152) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031646 k( 153) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031646 k( 154) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031646 k( 155) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031646 k( 156) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031646 k( 157) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031646 k( 158) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031646 k( 159) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031646 k( 160) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031646 k( 161) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031646 k( 162) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031646 k( 163) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031646 k( 164) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031646 k( 165) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031646 k( 166) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031646 k( 167) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031646 k( 168) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031646 k( 169) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031646 k( 170) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031646 k( 171) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031646 k( 172) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031646 k( 173) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031646 k( 174) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031646 k( 175) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031646 k( 176) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031646 k( 177) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031646 k( 178) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031646 k( 179) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031646 k( 180) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031646 k( 181) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031646 k( 182) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031646 k( 183) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031646 k( 184) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031646 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 186) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 187) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031646 k( 188) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031646 k( 189) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031646 k( 190) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031646 k( 191) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031646 k( 192) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031646 k( 193) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031646 k( 194) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031646 k( 195) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031646 k( 196) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031646 k( 197) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031646 k( 198) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031646 k( 199) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031646 k( 200) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031646 k( 201) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031646 k( 202) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031646 k( 203) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031646 k( 204) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031646 k( 205) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031646 k( 206) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031646 k( 207) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031646 k( 208) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031646 k( 209) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031646 k( 210) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031646 k( 211) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031646 k( 212) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031646 k( 213) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031646 k( 214) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031646 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 216) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 217) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031646 k( 218) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031646 k( 219) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031646 k( 220) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031646 k( 221) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031646 k( 222) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031646 k( 223) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031646 k( 224) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031646 k( 225) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031646 k( 226) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031646 k( 227) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031646 k( 228) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031646 k( 229) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031646 k( 230) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031646 k( 231) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031646 k( 232) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031646 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 234) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 235) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031646 k( 236) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031646 k( 237) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031646 k( 238) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031646 k( 239) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031646 k( 240) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031646 k( 241) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031646 k( 242) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031646 k( 243) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031646 k( 244) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031646 k( 245) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031646 k( 246) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031646 k( 247) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031646 k( 248) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031646 k( 249) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031646 k( 250) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031646 k( 251) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031646 k( 252) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031646 k( 253) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031646 k( 254) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031646 k( 255) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031646 k( 256) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031646 k( 257) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031646 k( 258) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031646 k( 259) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031646 k( 260) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031646 k( 261) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031646 k( 262) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031646 k( 263) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031646 k( 264) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031646 k( 265) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031646 k( 266) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031646 k( 267) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031646 k( 268) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 269) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 270) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031646 k( 271) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031646 k( 272) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031646 k( 273) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031646 k( 274) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031646 k( 275) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031646 k( 276) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031646 k( 277) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031646 k( 278) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031646 k( 279) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031646 k( 280) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031646 k( 281) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031646 k( 282) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031646 k( 283) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031646 k( 284) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031646 k( 285) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031646 k( 286) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031646 k( 287) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031646 k( 288) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031646 k( 289) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031646 k( 290) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031646 k( 291) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031646 k( 292) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031646 k( 293) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031646 k( 294) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031646 k( 295) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031646 k( 296) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031646 k( 297) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031646 k( 298) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 299) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 300) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031646 k( 301) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031646 k( 302) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031646 k( 303) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031646 k( 304) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031646 k( 305) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031646 k( 306) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031646 k( 307) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031646 k( 308) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031646 k( 309) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031646 k( 310) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031646 k( 311) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031646 k( 312) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031646 k( 313) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031646 k( 314) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031646 k( 315) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031646 k( 316) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031646 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031646 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031646 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031646 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031646 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031646 k( 10) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0031646 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031646 k( 12) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0031646 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031646 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031646 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031646 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031646 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031646 k( 19) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0031646 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031646 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031646 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031646 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031646 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031646 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031646 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031646 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031646 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031646 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031646 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031646 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031646 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031646 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031646 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031646 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031646 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031646 k( 37) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0031646 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031646 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031646 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031646 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031646 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031646 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031646 k( 44) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0031646 k( 45) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0031646 k( 46) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0031646 k( 47) = ( 0.4791667 -0.0000000 0.4791667), wk = 0.0031646 k( 48) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0031646 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031646 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031646 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031646 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031646 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031646 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031646 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031646 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031646 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031646 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031646 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031646 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031646 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031646 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031646 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031646 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031646 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031646 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031646 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031646 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031646 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031646 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031646 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031646 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031646 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031646 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031646 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031646 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031646 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031646 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031646 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031646 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031646 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031646 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031646 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031646 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031646 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031646 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031646 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031646 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 94) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031646 k( 95) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031646 k( 96) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031646 k( 97) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031646 k( 98) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031646 k( 99) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031646 k( 100) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031646 k( 101) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031646 k( 102) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031646 k( 103) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031646 k( 104) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031646 k( 105) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031646 k( 106) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031646 k( 107) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031646 k( 108) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031646 k( 109) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031646 k( 110) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031646 k( 111) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031646 k( 112) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031646 k( 113) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031646 k( 114) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031646 k( 115) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031646 k( 116) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031646 k( 117) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031646 k( 118) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031646 k( 119) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031646 k( 120) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031646 k( 121) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031646 k( 122) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031646 k( 123) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031646 k( 124) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031646 k( 125) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031646 k( 126) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031646 k( 127) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031646 k( 128) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031646 k( 129) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031646 k( 130) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031646 k( 131) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031646 k( 132) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031646 k( 133) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031646 k( 134) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031646 k( 135) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031646 k( 136) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031646 k( 137) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031646 k( 138) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031646 k( 139) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031646 k( 140) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031646 k( 141) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031646 k( 142) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031646 k( 146) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031646 k( 147) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031646 k( 148) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031646 k( 149) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031646 k( 150) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031646 k( 151) = ( 0.0853658 0.0853659 0.0853659), wk = 0.0031646 k( 152) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031646 k( 153) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031646 k( 154) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031646 k( 155) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031646 k( 156) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031646 k( 157) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031646 k( 158) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031646 k( 159) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031646 k( 160) = ( 0.1951219 0.1951219 0.1951220), wk = 0.0031646 k( 161) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031646 k( 162) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031646 k( 163) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031646 k( 164) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031646 k( 165) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031646 k( 166) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031646 k( 167) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031646 k( 168) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031646 k( 169) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031646 k( 170) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031646 k( 171) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031646 k( 172) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031646 k( 173) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031646 k( 174) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031646 k( 175) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031646 k( 176) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031646 k( 177) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031646 k( 178) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0031646 k( 179) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031646 k( 180) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031646 k( 181) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031646 k( 182) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031646 k( 183) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031646 k( 184) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031646 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 186) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 187) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031646 k( 188) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031646 k( 189) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031646 k( 190) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031646 k( 191) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031646 k( 192) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031646 k( 193) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031646 k( 194) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031646 k( 195) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031646 k( 196) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031646 k( 197) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031646 k( 198) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031646 k( 199) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031646 k( 200) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031646 k( 201) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031646 k( 202) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031646 k( 203) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031646 k( 204) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031646 k( 205) = ( 0.5818965 0.3362069 0.5818966), wk = 0.0031646 k( 206) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031646 k( 207) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031646 k( 208) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031646 k( 209) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031646 k( 210) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031646 k( 211) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031646 k( 212) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031646 k( 213) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031646 k( 214) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031646 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 216) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 217) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031646 k( 218) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031646 k( 219) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031646 k( 220) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031646 k( 221) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031646 k( 222) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031646 k( 223) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031646 k( 224) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031646 k( 225) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031646 k( 226) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031646 k( 227) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031646 k( 228) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031646 k( 229) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031646 k( 230) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031646 k( 231) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031646 k( 232) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031646 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 234) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 235) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031646 k( 236) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031646 k( 237) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031646 k( 238) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031646 k( 239) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031646 k( 240) = ( 0.5000000 0.2941177 0.7058824), wk = 0.0031646 k( 241) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031646 k( 242) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031646 k( 243) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031646 k( 244) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031646 k( 245) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031646 k( 246) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031646 k( 247) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031646 k( 248) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031646 k( 249) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031646 k( 250) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031646 k( 251) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031646 k( 252) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031646 k( 253) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031646 k( 254) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031646 k( 255) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031646 k( 256) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031646 k( 257) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031646 k( 258) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031646 k( 259) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031646 k( 260) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031646 k( 261) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031646 k( 262) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031646 k( 263) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031646 k( 264) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031646 k( 265) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031646 k( 266) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031646 k( 267) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031646 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 270) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031646 k( 271) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031646 k( 272) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031646 k( 273) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031646 k( 274) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031646 k( 275) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031646 k( 276) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031646 k( 277) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031646 k( 278) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031646 k( 279) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031646 k( 280) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031646 k( 281) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031646 k( 282) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031646 k( 283) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031646 k( 284) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031646 k( 285) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031646 k( 286) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031646 k( 287) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031646 k( 288) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031646 k( 289) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031646 k( 290) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031646 k( 291) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031646 k( 292) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031646 k( 293) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0031646 k( 294) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031646 k( 295) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031646 k( 296) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031646 k( 297) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031646 k( 298) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 299) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 300) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031646 k( 301) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031646 k( 302) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031646 k( 303) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031646 k( 304) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031646 k( 305) = ( 0.5808823 0.1617647 0.5808824), wk = 0.0031646 k( 306) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031646 k( 307) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031646 k( 308) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031646 k( 309) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031646 k( 310) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031646 k( 311) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031646 k( 312) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031646 k( 313) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031646 k( 314) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031646 k( 315) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031646 k( 316) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 Dense grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 498, 30) NL pseudopotentials 0.29 Mb ( 249, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1966) G-vector shells 0.00 Mb ( 485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 498, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) The potential is recalculated from file : ./Li3Tl.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 7.1 secs Computing kpt #: 15 total cpu time spent up to now is 7.5 secs Computing kpt #: 16 total cpu time spent up to now is 7.8 secs Computing kpt #: 17 total cpu time spent up to now is 8.2 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.5 secs Computing kpt #: 21 total cpu time spent up to now is 10.0 secs Computing kpt #: 22 total cpu time spent up to now is 10.4 secs Computing kpt #: 23 total cpu time spent up to now is 10.8 secs Computing kpt #: 24 total cpu time spent up to now is 11.2 secs Computing kpt #: 25 total cpu time spent up to now is 11.7 secs Computing kpt #: 26 total cpu time spent up to now is 12.1 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.9 secs Computing kpt #: 29 total cpu time spent up to now is 13.3 secs Computing kpt #: 30 total cpu time spent up to now is 13.7 secs Computing kpt #: 31 total cpu time spent up to now is 14.1 secs Computing kpt #: 32 total cpu time spent up to now is 14.5 secs Computing kpt #: 33 total cpu time spent up to now is 14.8 secs Computing kpt #: 34 total cpu time spent up to now is 15.2 secs Computing kpt #: 35 total cpu time spent up to now is 15.5 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.2 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 16.9 secs Computing kpt #: 40 total cpu time spent up to now is 17.2 secs Computing kpt #: 41 total cpu time spent up to now is 17.5 secs Computing kpt #: 42 total cpu time spent up to now is 17.9 secs Computing kpt #: 43 total cpu time spent up to now is 18.2 secs Computing kpt #: 44 total cpu time spent up to now is 18.5 secs Computing kpt #: 45 total cpu time spent up to now is 18.9 secs Computing kpt #: 46 total cpu time spent up to now is 19.2 secs Computing kpt #: 47 total cpu time spent up to now is 19.5 secs Computing kpt #: 48 total cpu time spent up to now is 19.8 secs Computing kpt #: 49 total cpu time spent up to now is 20.1 secs Computing kpt #: 50 total cpu time spent up to now is 20.5 secs Computing kpt #: 51 total cpu time spent up to now is 20.8 secs Computing kpt #: 52 total cpu time spent up to now is 21.1 secs Computing kpt #: 53 total cpu time spent up to now is 21.4 secs Computing kpt #: 54 total cpu time spent up to now is 21.7 secs Computing kpt #: 55 total cpu time spent up to now is 22.1 secs Computing kpt #: 56 total cpu time spent up to now is 22.4 secs Computing kpt #: 57 total cpu time spent up to now is 22.7 secs Computing kpt #: 58 total cpu time spent up to now is 23.0 secs Computing kpt #: 59 total cpu time spent up to now is 23.4 secs Computing kpt #: 60 total cpu time spent up to now is 23.7 secs Computing kpt #: 61 total cpu time spent up to now is 24.0 secs Computing kpt #: 62 total cpu time spent up to now is 24.4 secs Computing kpt #: 63 total cpu time spent up to now is 24.7 secs Computing kpt #: 64 total cpu time spent up to now is 25.0 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.7 secs Computing kpt #: 67 total cpu time spent up to now is 26.0 secs Computing kpt #: 68 total cpu time spent up to now is 26.3 secs Computing kpt #: 69 total cpu time spent up to now is 26.7 secs Computing kpt #: 70 total cpu time spent up to now is 27.0 secs Computing kpt #: 71 total cpu time spent up to now is 27.3 secs Computing kpt #: 72 total cpu time spent up to now is 27.7 secs Computing kpt #: 73 total cpu time spent up to now is 28.1 secs Computing kpt #: 74 total cpu time spent up to now is 28.4 secs Computing kpt #: 75 total cpu time spent up to now is 28.8 secs Computing kpt #: 76 total cpu time spent up to now is 29.2 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 29.9 secs Computing kpt #: 79 total cpu time spent up to now is 30.2 secs Computing kpt #: 80 total cpu time spent up to now is 30.6 secs Computing kpt #: 81 total cpu time spent up to now is 30.9 secs Computing kpt #: 82 total cpu time spent up to now is 31.3 secs Computing kpt #: 83 total cpu time spent up to now is 31.6 secs Computing kpt #: 84 total cpu time spent up to now is 31.9 secs Computing kpt #: 85 total cpu time spent up to now is 32.3 secs Computing kpt #: 86 total cpu time spent up to now is 32.6 secs Computing kpt #: 87 total cpu time spent up to now is 32.9 secs Computing kpt #: 88 total cpu time spent up to now is 33.3 secs Computing kpt #: 89 total cpu time spent up to now is 33.6 secs Computing kpt #: 90 total cpu time spent up to now is 34.0 secs Computing kpt #: 91 total cpu time spent up to now is 34.4 secs Computing kpt #: 92 total cpu time spent up to now is 34.8 secs Computing kpt #: 93 total cpu time spent up to now is 35.2 secs Computing kpt #: 94 total cpu time spent up to now is 35.6 secs Computing kpt #: 95 total cpu time spent up to now is 35.9 secs Computing kpt #: 96 total cpu time spent up to now is 36.3 secs Computing kpt #: 97 total cpu time spent up to now is 36.7 secs Computing kpt #: 98 total cpu time spent up to now is 37.0 secs Computing kpt #: 99 total cpu time spent up to now is 37.4 secs Computing kpt #: 100 total cpu time spent up to now is 37.7 secs Computing kpt #: 101 total cpu time spent up to now is 38.1 secs Computing kpt #: 102 total cpu time spent up to now is 38.4 secs Computing kpt #: 103 total cpu time spent up to now is 38.8 secs Computing kpt #: 104 total cpu time spent up to now is 39.2 secs Computing kpt #: 105 total cpu time spent up to now is 39.5 secs Computing kpt #: 106 total cpu time spent up to now is 39.9 secs Computing kpt #: 107 total cpu time spent up to now is 40.3 secs Computing kpt #: 108 total cpu time spent up to now is 40.8 secs Computing kpt #: 109 total cpu time spent up to now is 41.2 secs Computing kpt #: 110 total cpu time spent up to now is 41.7 secs Computing kpt #: 111 total cpu time spent up to now is 42.1 secs Computing kpt #: 112 total cpu time spent up to now is 42.5 secs Computing kpt #: 113 total cpu time spent up to now is 43.0 secs Computing kpt #: 114 total cpu time spent up to now is 43.4 secs Computing kpt #: 115 total cpu time spent up to now is 43.8 secs Computing kpt #: 116 total cpu time spent up to now is 44.3 secs Computing kpt #: 117 total cpu time spent up to now is 44.7 secs Computing kpt #: 118 total cpu time spent up to now is 45.1 secs Computing kpt #: 119 total cpu time spent up to now is 45.5 secs Computing kpt #: 120 total cpu time spent up to now is 45.9 secs Computing kpt #: 121 total cpu time spent up to now is 46.3 secs Computing kpt #: 122 total cpu time spent up to now is 46.7 secs Computing kpt #: 123 total cpu time spent up to now is 47.1 secs Computing kpt #: 124 total cpu time spent up to now is 47.5 secs Computing kpt #: 125 total cpu time spent up to now is 47.9 secs Computing kpt #: 126 total cpu time spent up to now is 48.3 secs Computing kpt #: 127 total cpu time spent up to now is 48.7 secs Computing kpt #: 128 total cpu time spent up to now is 49.1 secs Computing kpt #: 129 total cpu time spent up to now is 49.5 secs Computing kpt #: 130 total cpu time spent up to now is 49.9 secs Computing kpt #: 131 total cpu time spent up to now is 50.3 secs Computing kpt #: 132 total cpu time spent up to now is 50.7 secs Computing kpt #: 133 total cpu time spent up to now is 51.1 secs Computing kpt #: 134 total cpu time spent up to now is 51.5 secs Computing kpt #: 135 total cpu time spent up to now is 51.9 secs Computing kpt #: 136 total cpu time spent up to now is 52.3 secs Computing kpt #: 137 total cpu time spent up to now is 52.7 secs Computing kpt #: 138 total cpu time spent up to now is 53.1 secs Computing kpt #: 139 total cpu time spent up to now is 53.5 secs Computing kpt #: 140 total cpu time spent up to now is 53.9 secs Computing kpt #: 141 total cpu time spent up to now is 54.3 secs Computing kpt #: 142 total cpu time spent up to now is 54.7 secs Computing kpt #: 143 total cpu time spent up to now is 55.1 secs Computing kpt #: 144 total cpu time spent up to now is 55.5 secs Computing kpt #: 145 total cpu time spent up to now is 55.9 secs Computing kpt #: 146 total cpu time spent up to now is 56.3 secs Computing kpt #: 147 total cpu time spent up to now is 56.7 secs Computing kpt #: 148 total cpu time spent up to now is 57.1 secs Computing kpt #: 149 total cpu time spent up to now is 57.5 secs Computing kpt #: 150 total cpu time spent up to now is 57.9 secs Computing kpt #: 151 total cpu time spent up to now is 58.3 secs Computing kpt #: 152 total cpu time spent up to now is 58.7 secs Computing kpt #: 153 total cpu time spent up to now is 59.1 secs Computing kpt #: 154 total cpu time spent up to now is 59.5 secs Computing kpt #: 155 total cpu time spent up to now is 59.9 secs Computing kpt #: 156 total cpu time spent up to now is 60.3 secs Computing kpt #: 157 total cpu time spent up to now is 60.7 secs Computing kpt #: 158 total cpu time spent up to now is 61.1 secs Computing kpt #: 159 total cpu time spent up to now is 61.5 secs Computing kpt #: 160 total cpu time spent up to now is 61.9 secs Computing kpt #: 161 total cpu time spent up to now is 62.3 secs Computing kpt #: 162 total cpu time spent up to now is 62.6 secs Computing kpt #: 163 total cpu time spent up to now is 63.0 secs Computing kpt #: 164 total cpu time spent up to now is 63.4 secs Computing kpt #: 165 total cpu time spent up to now is 63.7 secs Computing kpt #: 166 total cpu time spent up to now is 64.1 secs Computing kpt #: 167 total cpu time spent up to now is 64.5 secs Computing kpt #: 168 total cpu time spent up to now is 64.8 secs Computing kpt #: 169 total cpu time spent up to now is 65.2 secs Computing kpt #: 170 total cpu time spent up to now is 65.5 secs Computing kpt #: 171 total cpu time spent up to now is 65.8 secs Computing kpt #: 172 total cpu time spent up to now is 66.2 secs Computing kpt #: 173 total cpu time spent up to now is 66.5 secs Computing kpt #: 174 total cpu time spent up to now is 66.8 secs Computing kpt #: 175 total cpu time spent up to now is 67.1 secs Computing kpt #: 176 total cpu time spent up to now is 67.5 secs Computing kpt #: 177 total cpu time spent up to now is 67.8 secs Computing kpt #: 178 total cpu time spent up to now is 68.1 secs Computing kpt #: 179 total cpu time spent up to now is 68.4 secs Computing kpt #: 180 total cpu time spent up to now is 68.7 secs Computing kpt #: 181 total cpu time spent up to now is 69.0 secs Computing kpt #: 182 total cpu time spent up to now is 69.3 secs Computing kpt #: 183 total cpu time spent up to now is 69.6 secs Computing kpt #: 184 total cpu time spent up to now is 69.9 secs Computing kpt #: 185 total cpu time spent up to now is 70.2 secs Computing kpt #: 186 total cpu time spent up to now is 70.5 secs Computing kpt #: 187 total cpu time spent up to now is 70.8 secs Computing kpt #: 188 total cpu time spent up to now is 71.1 secs Computing kpt #: 189 total cpu time spent up to now is 71.4 secs Computing kpt #: 190 total cpu time spent up to now is 71.7 secs Computing kpt #: 191 total cpu time spent up to now is 72.1 secs Computing kpt #: 192 total cpu time spent up to now is 72.4 secs Computing kpt #: 193 total cpu time spent up to now is 72.7 secs Computing kpt #: 194 total cpu time spent up to now is 73.0 secs Computing kpt #: 195 total cpu time spent up to now is 73.4 secs Computing kpt #: 196 total cpu time spent up to now is 73.7 secs Computing kpt #: 197 total cpu time spent up to now is 74.0 secs Computing kpt #: 198 total cpu time spent up to now is 74.4 secs Computing kpt #: 199 total cpu time spent up to now is 74.7 secs Computing kpt #: 200 total cpu time spent up to now is 75.0 secs Computing kpt #: 201 total cpu time spent up to now is 75.4 secs Computing kpt #: 202 total cpu time spent up to now is 75.7 secs Computing kpt #: 203 total cpu time spent up to now is 76.1 secs Computing kpt #: 204 total cpu time spent up to now is 76.4 secs Computing kpt #: 205 total cpu time spent up to now is 76.8 secs Computing kpt #: 206 total cpu time spent up to now is 77.2 secs Computing kpt #: 207 total cpu time spent up to now is 77.5 secs Computing kpt #: 208 total cpu time spent up to now is 77.9 secs Computing kpt #: 209 total cpu time spent up to now is 78.3 secs Computing kpt #: 210 total cpu time spent up to now is 78.6 secs Computing kpt #: 211 total cpu time spent up to now is 79.0 secs Computing kpt #: 212 total cpu time spent up to now is 79.4 secs Computing kpt #: 213 total cpu time spent up to now is 79.7 secs Computing kpt #: 214 total cpu time spent up to now is 80.1 secs Computing kpt #: 215 total cpu time spent up to now is 80.6 secs Computing kpt #: 216 total cpu time spent up to now is 80.9 secs Computing kpt #: 217 total cpu time spent up to now is 81.3 secs Computing kpt #: 218 total cpu time spent up to now is 81.6 secs Computing kpt #: 219 total cpu time spent up to now is 82.0 secs Computing kpt #: 220 total cpu time spent up to now is 82.3 secs Computing kpt #: 221 total cpu time spent up to now is 82.7 secs Computing kpt #: 222 total cpu time spent up to now is 83.0 secs Computing kpt #: 223 total cpu time spent up to now is 83.3 secs Computing kpt #: 224 total cpu time spent up to now is 83.7 secs Computing kpt #: 225 total cpu time spent up to now is 84.0 secs Computing kpt #: 226 total cpu time spent up to now is 84.4 secs Computing kpt #: 227 total cpu time spent up to now is 84.7 secs Computing kpt #: 228 total cpu time spent up to now is 85.0 secs Computing kpt #: 229 total cpu time spent up to now is 85.4 secs Computing kpt #: 230 total cpu time spent up to now is 85.7 secs Computing kpt #: 231 total cpu time spent up to now is 86.1 secs Computing kpt #: 232 total cpu time spent up to now is 86.5 secs Computing kpt #: 233 total cpu time spent up to now is 86.9 secs Computing kpt #: 234 total cpu time spent up to now is 87.3 secs Computing kpt #: 235 total cpu time spent up to now is 87.7 secs Computing kpt #: 236 total cpu time spent up to now is 88.1 secs Computing kpt #: 237 total cpu time spent up to now is 88.5 secs Computing kpt #: 238 total cpu time spent up to now is 88.9 secs Computing kpt #: 239 total cpu time spent up to now is 89.4 secs Computing kpt #: 240 total cpu time spent up to now is 89.8 secs Computing kpt #: 241 total cpu time spent up to now is 90.2 secs Computing kpt #: 242 total cpu time spent up to now is 90.7 secs Computing kpt #: 243 total cpu time spent up to now is 91.1 secs Computing kpt #: 244 total cpu time spent up to now is 91.5 secs Computing kpt #: 245 total cpu time spent up to now is 92.0 secs Computing kpt #: 246 total cpu time spent up to now is 92.4 secs Computing kpt #: 247 total cpu time spent up to now is 92.8 secs Computing kpt #: 248 total cpu time spent up to now is 93.2 secs Computing kpt #: 249 total cpu time spent up to now is 93.6 secs Computing kpt #: 250 total cpu time spent up to now is 93.9 secs Computing kpt #: 251 total cpu time spent up to now is 94.3 secs Computing kpt #: 252 total cpu time spent up to now is 94.6 secs Computing kpt #: 253 total cpu time spent up to now is 95.0 secs Computing kpt #: 254 total cpu time spent up to now is 95.3 secs Computing kpt #: 255 total cpu time spent up to now is 95.6 secs Computing kpt #: 256 total cpu time spent up to now is 96.0 secs Computing kpt #: 257 total cpu time spent up to now is 96.3 secs Computing kpt #: 258 total cpu time spent up to now is 96.6 secs Computing kpt #: 259 total cpu time spent up to now is 96.9 secs Computing kpt #: 260 total cpu time spent up to now is 97.3 secs Computing kpt #: 261 total cpu time spent up to now is 97.6 secs Computing kpt #: 262 total cpu time spent up to now is 97.9 secs Computing kpt #: 263 total cpu time spent up to now is 98.2 secs Computing kpt #: 264 total cpu time spent up to now is 98.6 secs Computing kpt #: 265 total cpu time spent up to now is 98.9 secs Computing kpt #: 266 total cpu time spent up to now is 99.2 secs Computing kpt #: 267 total cpu time spent up to now is 99.5 secs Computing kpt #: 268 total cpu time spent up to now is 99.8 secs Computing kpt #: 269 total cpu time spent up to now is 100.1 secs Computing kpt #: 270 total cpu time spent up to now is 100.4 secs Computing kpt #: 271 total cpu time spent up to now is 100.7 secs Computing kpt #: 272 total cpu time spent up to now is 101.1 secs Computing kpt #: 273 total cpu time spent up to now is 101.4 secs Computing kpt #: 274 total cpu time spent up to now is 101.7 secs Computing kpt #: 275 total cpu time spent up to now is 102.0 secs Computing kpt #: 276 total cpu time spent up to now is 102.4 secs Computing kpt #: 277 total cpu time spent up to now is 102.7 secs Computing kpt #: 278 total cpu time spent up to now is 103.0 secs Computing kpt #: 279 total cpu time spent up to now is 103.4 secs Computing kpt #: 280 total cpu time spent up to now is 103.7 secs Computing kpt #: 281 total cpu time spent up to now is 104.0 secs Computing kpt #: 282 total cpu time spent up to now is 104.3 secs Computing kpt #: 283 total cpu time spent up to now is 104.7 secs Computing kpt #: 284 total cpu time spent up to now is 105.0 secs Computing kpt #: 285 total cpu time spent up to now is 105.4 secs Computing kpt #: 286 total cpu time spent up to now is 105.7 secs Computing kpt #: 287 total cpu time spent up to now is 106.1 secs Computing kpt #: 288 total cpu time spent up to now is 106.5 secs Computing kpt #: 289 total cpu time spent up to now is 106.8 secs Computing kpt #: 290 total cpu time spent up to now is 107.2 secs Computing kpt #: 291 total cpu time spent up to now is 107.5 secs Computing kpt #: 292 total cpu time spent up to now is 107.9 secs Computing kpt #: 293 total cpu time spent up to now is 108.3 secs Computing kpt #: 294 total cpu time spent up to now is 108.7 secs Computing kpt #: 295 total cpu time spent up to now is 109.0 secs Computing kpt #: 296 total cpu time spent up to now is 109.4 secs Computing kpt #: 297 total cpu time spent up to now is 109.8 secs Computing kpt #: 298 total cpu time spent up to now is 110.2 secs Computing kpt #: 299 total cpu time spent up to now is 110.6 secs Computing kpt #: 300 total cpu time spent up to now is 111.0 secs Computing kpt #: 301 total cpu time spent up to now is 111.4 secs Computing kpt #: 302 total cpu time spent up to now is 111.8 secs Computing kpt #: 303 total cpu time spent up to now is 112.1 secs Computing kpt #: 304 total cpu time spent up to now is 112.5 secs Computing kpt #: 305 total cpu time spent up to now is 112.8 secs Computing kpt #: 306 total cpu time spent up to now is 113.2 secs Computing kpt #: 307 total cpu time spent up to now is 113.5 secs Computing kpt #: 308 total cpu time spent up to now is 113.9 secs Computing kpt #: 309 total cpu time spent up to now is 114.2 secs Computing kpt #: 310 total cpu time spent up to now is 114.5 secs Computing kpt #: 311 total cpu time spent up to now is 114.9 secs Computing kpt #: 312 total cpu time spent up to now is 115.2 secs Computing kpt #: 313 total cpu time spent up to now is 115.5 secs Computing kpt #: 314 total cpu time spent up to now is 115.8 secs Computing kpt #: 315 total cpu time spent up to now is 116.1 secs Computing kpt #: 316 total cpu time spent up to now is 116.4 secs ethr = 4.55E-08, avg # of iterations = 17.2 total cpu time spent up to now is 116.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2810 -7.2810 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2251 -2.2251 6.4618 6.4618 7.7788 7.7788 7.7788 7.7788 8.7520 8.7520 8.9980 8.9980 8.9980 8.9980 k = 0.0104-0.0060 0.0085 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2810 -7.2810 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2241 -2.2241 6.4548 6.4548 7.7615 7.7615 7.7628 7.7628 8.7670 8.7670 9.0038 9.0038 9.0106 9.0106 k = 0.0208-0.0120 0.0170 ( 8805 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2809 -7.2809 -7.2809 -7.2809 -5.1525 -5.1525 -5.1005 -5.1005 -5.1004 -5.1004 -2.2212 -2.2212 6.4342 6.4342 7.7129 7.7129 7.7173 7.7173 8.8085 8.8085 9.0151 9.0151 9.0485 9.0485 k = 0.0312-0.0180 0.0255 ( 8821 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2808 -7.2808 -7.2808 -7.2808 -5.1523 -5.1523 -5.1005 -5.1005 -5.1002 -5.1002 -2.2163 -2.2163 6.4007 6.4007 7.6405 7.6405 7.6483 7.6483 8.8688 8.8688 9.0237 9.0237 9.1105 9.1105 k = 0.0417-0.0241 0.0340 ( 8821 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2807 -7.2807 -7.2807 -7.2807 -5.1519 -5.1519 -5.1005 -5.1005 -5.1000 -5.1000 -2.2094 -2.2094 6.3557 6.3557 7.5519 7.5519 7.5625 7.5625 8.9413 8.9413 9.0288 9.0288 9.1941 9.1941 k = 0.0521-0.0301 0.0425 ( 8809 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2805 -7.2805 -7.2805 -7.2805 -5.1514 -5.1514 -5.1005 -5.1005 -5.0998 -5.0998 -2.2006 -2.2006 6.3005 6.3005 7.4528 7.4528 7.4655 7.4655 9.0223 9.0223 9.0317 9.0317 9.2947 9.2947 k = 0.0625-0.0361 0.0510 ( 8809 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2804 -7.2804 -7.2803 -7.2803 -5.1509 -5.1509 -5.1006 -5.1006 -5.0995 -5.0995 -2.1898 -2.1898 6.2367 6.2367 7.3471 7.3471 7.3614 7.3614 9.0335 9.0335 9.1105 9.1105 9.4058 9.4058 k = 0.0729-0.0421 0.0595 ( 8829 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2801 -7.2801 -7.2800 -7.2800 -5.1502 -5.1502 -5.1006 -5.1006 -5.0991 -5.0991 -2.1771 -2.1771 6.1658 6.1658 7.2372 7.2372 7.2531 7.2531 9.0348 9.0348 9.2049 9.2049 9.5154 9.5154 k = 0.0833-0.0481 0.0680 ( 8817 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2799 -7.2799 -7.2797 -7.2797 -5.1494 -5.1494 -5.1006 -5.1006 -5.0986 -5.0986 -2.1625 -2.1625 6.0890 6.0890 7.1247 7.1247 7.1424 7.1424 9.0358 9.0358 9.3043 9.3043 9.5777 9.5777 k = 0.0938-0.0541 0.0765 ( 8853 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2796 -7.2796 -7.2794 -7.2794 -5.1486 -5.1486 -5.1006 -5.1006 -5.0982 -5.0982 -2.1459 -2.1459 6.0076 6.0076 7.0105 7.0105 7.0307 7.0307 9.0366 9.0366 9.4030 9.4030 9.5242 9.5242 k = 0.1042-0.0601 0.0851 ( 8861 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2793 -7.2793 -7.2790 -7.2790 -5.1477 -5.1477 -5.1006 -5.1006 -5.0976 -5.0976 -2.1275 -2.1275 5.9225 5.9225 6.8954 6.8954 6.9190 6.9190 9.0373 9.0373 9.3874 9.3874 9.5325 9.5325 k = 0.1146-0.0662 0.0936 ( 8861 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9922 -40.9922 -7.2790 -7.2790 -7.2786 -7.2786 -5.1467 -5.1467 -5.1007 -5.1007 -5.0970 -5.0970 -2.1071 -2.1071 5.8346 5.8346 6.7797 6.7797 6.8079 6.8079 9.0379 9.0379 9.2623 9.2623 9.6392 9.6392 k = 0.1250-0.0722 0.1021 ( 8865 PWs) bands (ev): -41.3688 -41.3688 -40.9980 -40.9980 -40.9922 -40.9922 -7.2786 -7.2786 -7.2782 -7.2782 -5.1456 -5.1456 -5.1007 -5.1007 -5.0963 -5.0963 -2.0850 -2.0850 5.7445 5.7445 6.6638 6.6638 6.6980 6.6980 9.0385 9.0385 9.1286 9.1286 9.7519 9.7519 k = 0.1354-0.0782 0.1106 ( 8865 PWs) bands (ev): -41.3687 -41.3687 -40.9980 -40.9980 -40.9923 -40.9923 -7.2782 -7.2782 -7.2777 -7.2777 -5.1445 -5.1445 -5.1007 -5.1007 -5.0956 -5.0956 -2.0609 -2.0609 5.6529 5.6529 6.5478 6.5478 6.5895 6.5895 8.9933 8.9933 9.0391 9.0391 9.8655 9.8655 k = 0.1458-0.0842 0.1191 ( 8873 PWs) bands (ev): -41.3687 -41.3687 -40.9979 -40.9979 -40.9924 -40.9924 -7.2778 -7.2778 -7.2773 -7.2773 -5.1433 -5.1433 -5.1007 -5.1007 -5.0948 -5.0948 -2.0351 -2.0351 5.5600 5.5600 6.4320 6.4320 6.4829 6.4829 8.8588 8.8588 9.0397 9.0397 9.9782 9.9782 k = 0.1562-0.0902 0.1276 ( 8865 PWs) bands (ev): -41.3687 -41.3687 -40.9979 -40.9979 -40.9924 -40.9924 -7.2774 -7.2774 -7.2768 -7.2768 -5.1421 -5.1421 -5.1008 -5.1008 -5.0939 -5.0939 -2.0075 -2.0075 5.4663 5.4663 6.3166 6.3166 6.3783 6.3783 8.7262 8.7262 9.0403 9.0403 10.0885 10.0885 k = 0.1667-0.0962 0.1361 ( 8873 PWs) bands (ev): -41.3687 -41.3687 -40.9978 -40.9978 -40.9925 -40.9925 -7.2769 -7.2769 -7.2762 -7.2762 -5.1408 -5.1408 -5.1008 -5.1008 -5.0930 -5.0930 -1.9781 -1.9781 5.3721 5.3721 6.2017 6.2017 6.2759 6.2759 8.5964 8.5964 9.0409 9.0409 10.1953 10.1953 k = 0.1771-0.1022 0.1446 ( 8873 PWs) bands (ev): -41.3687 -41.3687 -40.9978 -40.9978 -40.9926 -40.9926 -7.2765 -7.2765 -7.2757 -7.2757 -5.1395 -5.1395 -5.1008 -5.1008 -5.0920 -5.0920 -1.9470 -1.9470 5.2774 5.2774 6.0876 6.0876 6.1758 6.1758 8.4702 8.4702 9.0415 9.0415 10.2978 10.2978 k = 0.1875-0.1083 0.1531 ( 8864 PWs) bands (ev): -41.3686 -41.3686 -40.9977 -40.9977 -40.9926 -40.9926 -7.2760 -7.2760 -7.2751 -7.2751 -5.1382 -5.1382 -5.1008 -5.1008 -5.0909 -5.0909 -1.9142 -1.9142 5.1824 5.1824 5.9744 5.9744 6.0783 6.0783 8.3479 8.3479 9.0421 9.0421 10.3959 10.3959 k = 0.1979-0.1143 0.1616 ( 8864 PWs) bands (ev): -41.3686 -41.3686 -40.9977 -40.9977 -40.9927 -40.9927 -7.2755 -7.2755 -7.2745 -7.2745 -5.1369 -5.1369 -5.1008 -5.1008 -5.0898 -5.0898 -1.8798 -1.8798 5.0872 5.0872 5.8624 5.8624 5.9832 5.9832 8.2299 8.2299 9.0428 9.0428 10.4901 10.4901 k = 0.2083-0.1203 0.1701 ( 8864 PWs) bands (ev): -41.3686 -41.3686 -40.9976 -40.9976 -40.9928 -40.9928 -7.2750 -7.2750 -7.2739 -7.2739 -5.1355 -5.1355 -5.1008 -5.1008 -5.0887 -5.0887 -1.8439 -1.8439 4.9917 4.9917 5.7519 5.7519 5.8909 5.8909 8.1165 8.1165 9.0434 9.0434 10.5810 10.5810 k = 0.2188-0.1263 0.1786 ( 8856 PWs) bands (ev): -41.3686 -41.3686 -40.9976 -40.9976 -40.9928 -40.9928 -7.2744 -7.2744 -7.2733 -7.2733 -5.1342 -5.1342 -5.1008 -5.1008 -5.0874 -5.0874 -1.8065 -1.8065 4.8959 4.8959 5.6434 5.6434 5.8013 5.8013 8.0078 8.0078 9.0441 9.0441 10.6696 10.6696 k = 0.2292-0.1323 0.1871 ( 8848 PWs) bands (ev): -41.3685 -41.3685 -40.9975 -40.9975 -40.9929 -40.9929 -7.2739 -7.2739 -7.2726 -7.2726 -5.1329 -5.1329 -5.1008 -5.1008 -5.0862 -5.0862 -1.7676 -1.7676 4.7998 4.7998 5.5371 5.5371 5.7145 5.7145 7.9040 7.9040 9.0447 9.0447 10.7569 10.7569 k = 0.2396-0.1383 0.1956 ( 8856 PWs) bands (ev): -41.3685 -41.3685 -40.9974 -40.9974 -40.9930 -40.9930 -7.2734 -7.2734 -7.2720 -7.2720 -5.1316 -5.1316 -5.1008 -5.1008 -5.0848 -5.0848 -1.7274 -1.7274 4.7033 4.7033 5.4335 5.4335 5.6305 5.6305 7.8052 7.8052 9.0454 9.0454 10.8435 10.8435 k = 0.2500-0.1443 0.2041 ( 8868 PWs) bands (ev): -41.3685 -41.3685 -40.9974 -40.9974 -40.9931 -40.9931 -7.2728 -7.2728 -7.2714 -7.2714 -5.1303 -5.1303 -5.1008 -5.1008 -5.0835 -5.0835 -1.6859 -1.6859 4.6063 4.6063 5.3330 5.3330 5.5495 5.5495 7.7112 7.7112 9.0461 9.0461 10.9301 10.9301 k = 0.2604-0.1504 0.2126 ( 8856 PWs) bands (ev): -41.3685 -41.3685 -40.9973 -40.9973 -40.9931 -40.9931 -7.2723 -7.2723 -7.2707 -7.2707 -5.1291 -5.1291 -5.1008 -5.1008 -5.0821 -5.0821 -1.6432 -1.6432 4.5088 4.5088 5.2360 5.2360 5.4714 5.4714 7.6221 7.6221 9.0467 9.0467 11.0174 11.0174 k = 0.2708-0.1564 0.2211 ( 8856 PWs) bands (ev): -41.3684 -41.3684 -40.9973 -40.9973 -40.9932 -40.9932 -7.2718 -7.2718 -7.2701 -7.2701 -5.1278 -5.1278 -5.1008 -5.1008 -5.0806 -5.0806 -1.5995 -1.5995 4.4109 4.4109 5.1428 5.1428 5.3964 5.3964 7.5379 7.5379 9.0474 9.0474 11.1056 11.1056 k = 0.2812-0.1624 0.2296 ( 8868 PWs) bands (ev): -41.3684 -41.3684 -40.9972 -40.9972 -40.9933 -40.9933 -7.2712 -7.2712 -7.2695 -7.2695 -5.1267 -5.1267 -5.1007 -5.1007 -5.0791 -5.0791 -1.5549 -1.5549 4.3125 4.3125 5.0538 5.0538 5.3244 5.3244 7.4585 7.4585 9.0481 9.0481 11.1950 11.1950 k = 0.2917-0.1684 0.2381 ( 8868 PWs) bands (ev): -41.3684 -41.3684 -40.9972 -40.9972 -40.9934 -40.9934 -7.2707 -7.2707 -7.2688 -7.2688 -5.1256 -5.1256 -5.1007 -5.1007 -5.0777 -5.0777 -1.5095 -1.5095 4.2139 4.2139 4.9690 4.9690 5.2555 5.2555 7.3837 7.3837 9.0487 9.0487 11.2860 11.2860 k = 0.3021-0.1744 0.2467 ( 8864 PWs) bands (ev): -41.3684 -41.3684 -40.9971 -40.9971 -40.9934 -40.9934 -7.2702 -7.2702 -7.2682 -7.2682 -5.1245 -5.1245 -5.1007 -5.1007 -5.0762 -5.0762 -1.4634 -1.4634 4.1154 4.1154 4.8888 4.8888 5.1897 5.1897 7.3135 7.3135 9.0494 9.0494 11.3785 11.3785 k = 0.3125-0.1804 0.2552 ( 8872 PWs) bands (ev): -41.3684 -41.3684 -40.9971 -40.9971 -40.9935 -40.9935 -7.2697 -7.2697 -7.2676 -7.2676 -5.1234 -5.1234 -5.1006 -5.1006 -5.0747 -5.0747 -1.4169 -1.4169 4.0171 4.0171 4.8132 4.8132 5.1272 5.1272 7.2477 7.2477 9.0500 9.0500 11.4728 11.4728 k = 0.3229-0.1864 0.2637 ( 8848 PWs) bands (ev): -41.3683 -41.3683 -40.9970 -40.9970 -40.9936 -40.9936 -7.2692 -7.2692 -7.2670 -7.2670 -5.1225 -5.1225 -5.1006 -5.1006 -5.0732 -5.0732 -1.3701 -1.3701 3.9197 3.9197 4.7422 4.7422 5.0678 5.0678 7.1863 7.1863 9.0507 9.0507 11.5688 11.5688 k = 0.3333-0.1925 0.2722 ( 8836 PWs) bands (ev): -41.3683 -41.3683 -40.9969 -40.9969 -40.9936 -40.9936 -7.2687 -7.2687 -7.2665 -7.2665 -5.1215 -5.1215 -5.1005 -5.1005 -5.0717 -5.0717 -1.3233 -1.3233 3.8234 3.8234 4.6757 4.6757 5.0116 5.0116 7.1291 7.1291 9.0513 9.0513 11.6665 11.6665 k = 0.3438-0.1985 0.2807 ( 8848 PWs) bands (ev): -41.3683 -41.3683 -40.9969 -40.9969 -40.9937 -40.9937 -7.2683 -7.2683 -7.2659 -7.2659 -5.1207 -5.1207 -5.1005 -5.1005 -5.0702 -5.0702 -1.2767 -1.2767 3.7288 3.7288 4.6138 4.6138 4.9587 4.9587 7.0759 7.0759 9.0519 9.0519 11.7660 11.7660 k = 0.3542-0.2045 0.2892 ( 8848 PWs) bands (ev): -41.3683 -41.3683 -40.9968 -40.9968 -40.9938 -40.9938 -7.2678 -7.2678 -7.2654 -7.2654 -5.1199 -5.1199 -5.1004 -5.1004 -5.0688 -5.0688 -1.2305 -1.2305 3.6364 3.6364 4.5564 4.5564 4.9091 4.9091 7.0267 7.0267 9.0525 9.0525 11.8671 11.8671 k = 0.3646-0.2105 0.2977 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9968 -40.9968 -40.9938 -40.9938 -7.2674 -7.2674 -7.2649 -7.2649 -5.1191 -5.1191 -5.1004 -5.1004 -5.0674 -5.0674 -1.1851 -1.1851 3.5469 3.5469 4.5033 4.5033 4.8628 4.8628 6.9814 6.9814 9.0530 9.0530 11.9697 11.9697 k = 0.3750-0.2165 0.3062 ( 8856 PWs) bands (ev): -41.3682 -41.3682 -40.9968 -40.9968 -40.9939 -40.9939 -7.2670 -7.2670 -7.2644 -7.2644 -5.1184 -5.1184 -5.1003 -5.1003 -5.0661 -5.0661 -1.1408 -1.1408 3.4606 3.4606 4.4545 4.4545 4.8199 4.8199 6.9399 6.9399 9.0535 9.0535 12.0735 12.0735 k = 0.3854-0.2225 0.3147 ( 8860 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9939 -40.9939 -7.2667 -7.2667 -7.2640 -7.2640 -5.1178 -5.1178 -5.1003 -5.1003 -5.0649 -5.0649 -1.0978 -1.0978 3.3784 3.3784 4.4100 4.4100 4.7803 4.7803 6.9020 6.9020 9.0540 9.0540 12.1785 12.1785 k = 0.3958-0.2285 0.3232 ( 8856 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9940 -40.9940 -7.2663 -7.2663 -7.2635 -7.2635 -5.1172 -5.1172 -5.1002 -5.1002 -5.0637 -5.0637 -1.0566 -1.0566 3.3006 3.3006 4.3695 4.3695 4.7440 4.7440 6.8677 6.8677 9.0545 9.0545 12.2841 12.2841 k = 0.4062-0.2345 0.3317 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9967 -40.9967 -40.9940 -40.9940 -7.2660 -7.2660 -7.2632 -7.2632 -5.1166 -5.1166 -5.1002 -5.1002 -5.0626 -5.0626 -1.0176 -1.0176 3.2279 3.2279 4.3331 4.3331 4.7112 4.7112 6.8369 6.8369 9.0549 9.0549 12.3898 12.3898 k = 0.4167-0.2406 0.3402 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9966 -40.9966 -40.9941 -40.9941 -7.2657 -7.2657 -7.2628 -7.2628 -5.1162 -5.1162 -5.1002 -5.1002 -5.0616 -5.0616 -0.9812 -0.9812 3.1609 3.1609 4.3006 4.3006 4.6818 4.6818 6.8095 6.8095 9.0553 9.0553 12.4952 12.4952 k = 0.4271-0.2466 0.3487 ( 8876 PWs) bands (ev): -41.3682 -41.3682 -40.9966 -40.9966 -40.9941 -40.9941 -7.2655 -7.2655 -7.2625 -7.2625 -5.1158 -5.1158 -5.1001 -5.1001 -5.0608 -5.0608 -0.9477 -0.9477 3.1001 3.1001 4.2721 4.2721 4.6558 4.6558 6.7855 6.7855 9.0556 9.0556 12.5990 12.5990 k = 0.4375-0.2526 0.3572 ( 8868 PWs) bands (ev): -41.3681 -41.3681 -40.9966 -40.9966 -40.9941 -40.9941 -7.2652 -7.2652 -7.2622 -7.2622 -5.1154 -5.1154 -5.1001 -5.1001 -5.0600 -5.0600 -0.9176 -0.9176 3.0461 3.0461 4.2475 4.2475 4.6332 4.6332 6.7648 6.7648 9.0559 9.0559 12.7002 12.7002 k = 0.4479-0.2586 0.3657 ( 8864 PWs) bands (ev): -41.3681 -41.3681 -40.9966 -40.9966 -40.9942 -40.9942 -7.2650 -7.2650 -7.2620 -7.2620 -5.1151 -5.1151 -5.1000 -5.1000 -5.0593 -5.0593 -0.8913 -0.8913 2.9994 2.9994 4.2267 4.2267 4.6141 4.6141 6.7474 6.7474 9.0562 9.0562 12.7967 12.7967 k = 0.4583-0.2646 0.3742 ( 8860 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2649 -7.2649 -7.2618 -7.2618 -5.1148 -5.1148 -5.1000 -5.1000 -5.0587 -5.0587 -0.8692 -0.8692 2.9605 2.9605 4.2097 4.2097 4.5985 4.5985 6.7332 6.7332 9.0564 9.0564 12.8860 12.8860 k = 0.4688-0.2706 0.3827 ( 8864 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2648 -7.2648 -7.2617 -7.2617 -5.1146 -5.1146 -5.1000 -5.1000 -5.0583 -5.0583 -0.8516 -0.8516 2.9298 2.9298 4.1965 4.1965 4.5863 4.5863 6.7222 6.7222 9.0566 9.0566 12.9642 12.9642 k = 0.4792-0.2766 0.3912 ( 8880 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2647 -7.2647 -7.2616 -7.2616 -5.1145 -5.1145 -5.1000 -5.1000 -5.0580 -5.0580 -0.8389 -0.8389 2.9075 2.9075 4.1871 4.1871 4.5776 4.5776 6.7143 6.7143 9.0567 9.0567 13.0265 13.0265 k = 0.4896-0.2827 0.3997 ( 8896 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.1000 -5.1000 -5.0578 -5.0578 -0.8311 -0.8311 2.8941 2.8941 4.1815 4.1815 4.5723 4.5723 6.7096 6.7096 9.0568 9.0568 13.0672 13.0672 k = 0.5000-0.2887 0.4082 ( 8904 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.1000 -5.1000 -5.0577 -5.0577 -0.8285 -0.8285 2.8896 2.8896 4.1796 4.1796 4.5706 4.5706 6.7081 6.7081 9.0568 9.0568 13.0814 13.0814 k = 0.5000-0.2887 0.4082 ( 8904 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.1000 -5.1000 -5.0577 -5.0577 -0.8285 -0.8285 2.8896 2.8896 4.1796 4.1796 4.5706 4.5706 6.7081 6.7081 9.0568 9.0568 13.0814 13.0814 k = 0.5000-0.2766 0.4168 ( 8892 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.0999 -5.0999 -5.0578 -5.0578 -0.8285 -0.8285 2.8906 2.8906 4.1776 4.1776 4.5679 4.5679 6.7145 6.7145 9.0607 9.0607 13.0742 13.0742 k = 0.5000-0.2646 0.4253 ( 8876 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1143 -5.1143 -5.0999 -5.0999 -5.0579 -5.0579 -0.8283 -0.8283 2.8935 2.8935 4.1716 4.1716 4.5597 4.5597 6.7337 6.7337 9.0726 9.0726 13.0516 13.0516 k = 0.5000-0.2526 0.4338 ( 8860 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1142 -5.1142 -5.0998 -5.0998 -5.0582 -5.0582 -0.8281 -0.8281 2.8983 2.8983 4.1618 4.1618 4.5464 4.5464 6.7654 6.7654 9.0923 9.0923 13.0115 13.0115 k = 0.5000-0.2406 0.4423 ( 8852 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9943 -40.9943 -7.2646 -7.2646 -7.2615 -7.2615 -5.1140 -5.1140 -5.0996 -5.0996 -5.0586 -5.0586 -0.8279 -0.8279 2.9050 2.9050 4.1485 4.1485 4.5283 4.5283 6.8089 6.8089 9.1198 9.1198 12.9507 12.9507 k = 0.5000-0.2285 0.4508 ( 8852 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9943 -40.9943 -7.2645 -7.2645 -7.2615 -7.2615 -5.1138 -5.1138 -5.0994 -5.0994 -5.0590 -5.0590 -0.8275 -0.8275 2.9136 2.9136 4.1319 4.1319 4.5060 4.5060 6.8635 6.8635 9.1548 9.1548 12.8671 12.8671 k = 0.5000-0.2165 0.4593 ( 8858 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9943 -40.9943 -7.2645 -7.2645 -7.2616 -7.2616 -5.1136 -5.1136 -5.0991 -5.0991 -5.0596 -5.0596 -0.8271 -0.8271 2.9239 2.9239 4.1126 4.1126 4.4800 4.4800 6.9286 6.9286 9.1971 9.1971 12.7603 12.7603 k = 0.5000-0.2045 0.4678 ( 8846 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9943 -40.9943 -7.2645 -7.2645 -7.2616 -7.2616 -5.1133 -5.1133 -5.0988 -5.0988 -5.0603 -5.0603 -0.8266 -0.8266 2.9360 2.9360 4.0908 4.0908 4.4509 4.4509 7.0033 7.0033 9.2467 9.2467 12.6326 12.6326 k = 0.5000-0.1925 0.4763 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2644 -7.2644 -7.2616 -7.2616 -5.1130 -5.1130 -5.0984 -5.0984 -5.0611 -5.0611 -0.8261 -0.8261 2.9498 2.9498 4.0672 4.0672 4.4192 4.4192 7.0868 7.0868 9.3031 9.3031 12.4876 12.4876 k = 0.5000-0.1804 0.4848 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2644 -7.2644 -7.2616 -7.2616 -5.1127 -5.1127 -5.0979 -5.0979 -5.0619 -5.0619 -0.8255 -0.8255 2.9652 2.9652 4.0422 4.0422 4.3855 4.3855 7.1782 7.1782 9.3662 9.3662 12.3292 12.3292 k = 0.5000-0.1684 0.4933 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2644 -7.2644 -7.2617 -7.2617 -5.1124 -5.1124 -5.0974 -5.0974 -5.0629 -5.0629 -0.8249 -0.8249 2.9821 2.9821 4.0163 4.0163 4.3503 4.3503 7.2768 7.2768 9.4356 9.4356 12.1612 12.1612 k = 0.5000-0.1564 0.5018 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9962 -40.9962 -40.9945 -40.9945 -7.2643 -7.2643 -7.2617 -7.2617 -5.1121 -5.1121 -5.0968 -5.0968 -5.0639 -5.0639 -0.8243 -0.8243 3.0003 3.0003 3.9899 3.9899 4.3140 4.3140 7.3819 7.3819 9.5112 9.5112 11.9866 11.9866 k = 0.5000-0.1443 0.5103 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9962 -40.9962 -40.9945 -40.9945 -7.2643 -7.2643 -7.2617 -7.2617 -5.1118 -5.1118 -5.0961 -5.0961 -5.0650 -5.0650 -0.8237 -0.8237 3.0198 3.0198 3.9634 3.9634 4.2772 4.2772 7.4928 7.4928 9.5925 9.5925 11.8078 11.8078 k = 0.5000-0.1323 0.5188 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9961 -40.9961 -40.9946 -40.9946 -7.2642 -7.2642 -7.2618 -7.2618 -5.1116 -5.1116 -5.0953 -5.0953 -5.0662 -5.0662 -0.8230 -0.8230 3.0402 3.0402 3.9372 3.9372 4.2403 4.2403 7.6086 7.6086 9.6795 9.6795 11.6269 11.6269 k = 0.5000-0.1203 0.5273 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9961 -40.9961 -40.9947 -40.9947 -7.2642 -7.2642 -7.2618 -7.2618 -5.1113 -5.1113 -5.0944 -5.0944 -5.0674 -5.0674 -0.8224 -0.8224 3.0614 3.0614 3.9118 3.9118 4.2039 4.2039 7.7287 7.7287 9.7717 9.7717 11.4457 11.4457 k = 0.5000-0.1083 0.5358 ( 8838 PWs) bands (ev): -41.3681 -41.3681 -40.9960 -40.9960 -40.9947 -40.9947 -7.2642 -7.2642 -7.2618 -7.2618 -5.1111 -5.1111 -5.0935 -5.0935 -5.0687 -5.0687 -0.8218 -0.8218 3.0831 3.0831 3.8872 3.8872 4.1684 4.1684 7.8522 7.8522 9.8690 9.8690 11.2656 11.2656 k = 0.5000-0.0962 0.5443 ( 8838 PWs) bands (ev): -41.3681 -41.3681 -40.9959 -40.9959 -40.9948 -40.9948 -7.2641 -7.2641 -7.2619 -7.2619 -5.1109 -5.1109 -5.0924 -5.0924 -5.0701 -5.0701 -0.8212 -0.8212 3.1050 3.1050 3.8639 3.8639 4.1344 4.1344 7.9780 7.9780 9.9711 9.9711 11.0883 11.0883 k = 0.5000-0.0842 0.5528 ( 8840 PWs) bands (ev): -41.3681 -41.3681 -40.9959 -40.9959 -40.9949 -40.9949 -7.2641 -7.2641 -7.2619 -7.2619 -5.1107 -5.1107 -5.0913 -5.0913 -5.0715 -5.0715 -0.8207 -0.8207 3.1267 3.1267 3.8420 3.8420 4.1024 4.1024 8.1050 8.1050 10.0778 10.0778 10.9153 10.9153 k = 0.5000-0.0722 0.5613 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2640 -7.2640 -7.2619 -7.2619 -5.1106 -5.1106 -5.0901 -5.0901 -5.0729 -5.0729 -0.8202 -0.8202 3.1476 3.1476 3.8219 3.8219 4.0731 4.0731 8.2313 8.2313 10.1888 10.1888 10.7487 10.7487 k = 0.5000-0.0601 0.5698 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2640 -7.2640 -7.2620 -7.2620 -5.1105 -5.1105 -5.0889 -5.0889 -5.0743 -5.0743 -0.8198 -0.8198 3.1671 3.1671 3.8037 3.8037 4.0471 4.0471 8.3547 8.3547 10.3036 10.3036 10.5914 10.5914 k = 0.5000-0.0481 0.5784 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9951 -40.9951 -7.2640 -7.2640 -7.2620 -7.2620 -5.1104 -5.1104 -5.0876 -5.0876 -5.0758 -5.0758 -0.8195 -0.8195 3.1847 3.1847 3.7879 3.7879 4.0248 4.0248 8.4715 8.4715 10.4143 10.4143 10.4547 10.4547 k = 0.5000-0.0361 0.5869 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2639 -7.2639 -7.2620 -7.2620 -5.1103 -5.1103 -5.0863 -5.0863 -5.0772 -5.0772 -0.8192 -0.8192 3.1995 3.1995 3.7749 3.7749 4.0069 4.0069 8.5767 8.5767 10.3164 10.3164 10.5483 10.5483 k = 0.5000-0.0241 0.5954 ( 8832 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0849 -5.0849 -5.0787 -5.0787 -0.8190 -0.8190 3.2108 3.2108 3.7651 3.7651 3.9938 3.9938 8.6630 8.6630 10.2149 10.2149 10.6743 10.6743 k = 0.5000-0.0120 0.6039 ( 8800 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0836 -5.0836 -5.0800 -5.0800 -0.8188 -0.8188 3.2179 3.2179 3.7589 3.7589 3.9858 3.9858 8.7209 8.7209 10.1476 10.1476 10.8038 10.8038 k = 0.5000-0.0000 0.6124 ( 8792 PWs) bands (ev): -41.3681 -41.3681 -40.9953 -40.9953 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0828 -5.0828 -5.0808 -5.0808 -0.8188 -0.8188 3.2204 3.2204 3.7568 3.7568 3.9831 3.9831 8.7414 8.7414 10.1239 10.1239 10.9191 10.9191 k = 0.5000-0.0000 0.6124 ( 8792 PWs) bands (ev): -41.3681 -41.3681 -40.9953 -40.9953 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0828 -5.0828 -5.0808 -5.0808 -0.8188 -0.8188 3.2204 3.2204 3.7568 3.7568 3.9831 3.9831 8.7414 8.7414 10.1239 10.1239 10.9191 10.9191 k = 0.4926 0.0127 0.6124 ( 8808 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0833 -5.0833 -5.0804 -5.0804 -0.8193 -0.8193 3.2182 3.2182 3.7534 3.7534 3.9927 3.9927 8.7301 8.7301 10.1313 10.1313 10.8490 10.8490 k = 0.4853 0.0255 0.6124 ( 8812 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9952 -40.9952 -7.2641 -7.2641 -7.2619 -7.2619 -5.1102 -5.1102 -5.0842 -5.0842 -5.0795 -5.0795 -0.8209 -0.8209 3.2124 3.2124 3.7425 3.7425 4.0212 4.0212 8.6960 8.6960 10.1535 10.1535 10.7781 10.7781 k = 0.4779 0.0382 0.6124 ( 8820 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2643 -7.2643 -7.2617 -7.2617 -5.1103 -5.1103 -5.0851 -5.0851 -5.0785 -5.0785 -0.8232 -0.8232 3.2036 3.2036 3.7256 3.7256 4.0657 4.0657 8.6407 8.6407 10.1879 10.1879 10.7240 10.7240 k = 0.4706 0.0509 0.6124 ( 8825 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2645 -7.2645 -7.2616 -7.2616 -5.1105 -5.1105 -5.0861 -5.0861 -5.0776 -5.0776 -0.8261 -0.8261 3.1930 3.1930 3.7056 3.7056 4.1220 4.1220 8.5672 8.5672 10.2287 10.2287 10.6901 10.6901 k = 0.4632 0.0637 0.6124 ( 8829 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2648 -7.2648 -7.2614 -7.2614 -5.1106 -5.1106 -5.0870 -5.0870 -5.0767 -5.0767 -0.8294 -0.8294 3.1811 3.1811 3.6844 3.6844 4.1866 4.1866 8.4797 8.4797 10.2669 10.2669 10.6818 10.6818 k = 0.4559 0.0764 0.6124 ( 8825 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2650 -7.2650 -7.2612 -7.2612 -5.1108 -5.1108 -5.0878 -5.0878 -5.0758 -5.0758 -0.8331 -0.8331 3.1688 3.1688 3.6634 3.6634 4.2567 4.2567 8.3825 8.3825 10.2933 10.2933 10.7046 10.7046 k = 0.4485 0.0891 0.6124 ( 8827 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2653 -7.2653 -7.2610 -7.2610 -5.1110 -5.1110 -5.0886 -5.0886 -5.0750 -5.0750 -0.8369 -0.8369 3.1564 3.1564 3.6432 3.6432 4.3304 4.3304 8.2792 8.2792 10.3039 10.3039 10.7592 10.7592 k = 0.4412 0.1019 0.6124 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2655 -7.2655 -7.2609 -7.2609 -5.1112 -5.1112 -5.0893 -5.0893 -5.0743 -5.0743 -0.8408 -0.8408 3.1445 3.1445 3.6243 3.6243 4.4057 4.4057 8.1736 8.1736 10.3025 10.3025 10.8389 10.8389 k = 0.4338 0.1146 0.6124 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2658 -7.2658 -7.2607 -7.2607 -5.1114 -5.1114 -5.0899 -5.0899 -5.0736 -5.0736 -0.8445 -0.8445 3.1332 3.1332 3.6071 3.6071 4.4809 4.4809 8.0685 8.0685 10.2944 10.2944 10.9360 10.9360 k = 0.4265 0.1274 0.6124 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2660 -7.2660 -7.2606 -7.2606 -5.1116 -5.1116 -5.0904 -5.0904 -5.0730 -5.0730 -0.8481 -0.8481 3.1228 3.1228 3.5916 3.5916 4.5543 4.5543 7.9670 7.9670 10.2838 10.2838 11.0440 11.0440 k = 0.4191 0.1401 0.6124 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2662 -7.2662 -7.2604 -7.2604 -5.1118 -5.1118 -5.0909 -5.0909 -5.0724 -5.0724 -0.8513 -0.8513 3.1135 3.1135 3.5780 3.5780 4.6240 4.6240 7.8716 7.8716 10.2729 10.2729 11.1587 11.1587 k = 0.4118 0.1528 0.6124 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2663 -7.2663 -7.2603 -7.2603 -5.1120 -5.1120 -5.0913 -5.0913 -5.0719 -5.0719 -0.8542 -0.8542 3.1055 3.1055 3.5665 3.5665 4.6881 4.6881 7.7849 7.7849 10.2628 10.2628 11.2767 11.2767 k = 0.4044 0.1656 0.6124 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2665 -7.2665 -7.2603 -7.2603 -5.1122 -5.1122 -5.0916 -5.0916 -5.0716 -5.0716 -0.8567 -0.8567 3.0988 3.0988 3.5569 3.5569 4.7445 4.7445 7.7095 7.7095 10.2541 10.2541 11.3942 11.3942 k = 0.3971 0.1783 0.6124 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2666 -7.2666 -7.2602 -7.2602 -5.1123 -5.1123 -5.0918 -5.0918 -5.0713 -5.0713 -0.8587 -0.8587 3.0935 3.0935 3.5495 3.5495 4.7912 4.7912 7.6477 7.6477 10.2472 10.2472 11.5065 11.5065 k = 0.3897 0.1910 0.6124 ( 8822 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1124 -5.1124 -5.0920 -5.0920 -5.0710 -5.0710 -0.8601 -0.8601 3.0897 3.0897 3.5441 3.5441 4.8262 4.8262 7.6017 7.6017 10.2422 10.2422 11.6056 11.6056 k = 0.3824 0.2038 0.6124 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8610 -0.8610 3.0874 3.0874 3.5409 3.5409 4.8479 4.8479 7.5733 7.5733 10.2392 10.2392 11.6780 11.6780 k = 0.3750 0.2165 0.6124 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.3750 0.2165 0.6124 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.3675 0.2122 0.6001 ( 8820 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9949 -40.9949 -7.2671 -7.2671 -7.2599 -7.2599 -5.1127 -5.1127 -5.0914 -5.0914 -5.0721 -5.0721 -0.8711 -0.8711 3.0893 3.0893 3.5251 3.5251 4.9101 4.9101 7.6131 7.6131 10.3643 10.3643 11.5836 11.5836 k = 0.3600 0.2078 0.5879 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2675 -7.2675 -7.2598 -7.2598 -5.1128 -5.1128 -5.0907 -5.0907 -5.0733 -5.0733 -0.8828 -0.8828 3.0862 3.0862 3.5234 3.5234 4.9683 4.9683 7.6603 7.6603 10.4863 10.4863 11.4616 11.4616 k = 0.3525 0.2035 0.5756 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2679 -7.2679 -7.2597 -7.2597 -5.1130 -5.1130 -5.0901 -5.0901 -5.0744 -5.0744 -0.8964 -0.8964 3.0787 3.0787 3.5339 3.5339 5.0296 5.0296 7.7057 7.7057 10.5990 10.5990 11.3406 11.3406 k = 0.3450 0.1992 0.5634 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2683 -7.2683 -7.2596 -7.2596 -5.1132 -5.1132 -5.0897 -5.0897 -5.0754 -5.0754 -0.9121 -0.9121 3.0687 3.0687 3.5551 3.5551 5.0941 5.0941 7.7494 7.7494 10.6955 10.6955 11.2221 11.2221 k = 0.3375 0.1949 0.5511 ( 8840 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2687 -7.2687 -7.2595 -7.2595 -5.1135 -5.1135 -5.0895 -5.0895 -5.0762 -5.0762 -0.9300 -0.9300 3.0585 3.0585 3.5850 3.5850 5.1617 5.1617 7.7918 7.7918 10.7660 10.7660 11.1103 11.1103 k = 0.3300 0.1905 0.5389 ( 8852 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2691 -7.2691 -7.2595 -7.2595 -5.1138 -5.1138 -5.0896 -5.0896 -5.0768 -5.0768 -0.9500 -0.9500 3.0501 3.0501 3.6219 3.6219 5.2322 5.2322 7.8331 7.8331 10.7938 10.7938 11.0172 11.0172 k = 0.3225 0.1862 0.5266 ( 8844 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2696 -7.2696 -7.2595 -7.2595 -5.1141 -5.1141 -5.0900 -5.0900 -5.0771 -5.0771 -0.9724 -0.9724 3.0450 3.0450 3.6645 3.6645 5.3055 5.3055 7.8735 7.8735 10.7556 10.7556 10.9646 10.9646 k = 0.3150 0.1819 0.5144 ( 8840 PWs) bands (ev): -41.3682 -41.3682 -40.9956 -40.9956 -40.9951 -40.9951 -7.2700 -7.2700 -7.2595 -7.2595 -5.1145 -5.1145 -5.0906 -5.0906 -5.0772 -5.0772 -0.9969 -0.9969 3.0443 3.0443 3.7119 3.7119 5.3817 5.3817 7.9132 7.9132 10.6660 10.6660 10.9398 10.9398 k = 0.3075 0.1775 0.5021 ( 8842 PWs) bands (ev): -41.3682 -41.3682 -40.9957 -40.9957 -40.9950 -40.9950 -7.2704 -7.2704 -7.2596 -7.2596 -5.1148 -5.1148 -5.0915 -5.0915 -5.0772 -5.0772 -1.0238 -1.0238 3.0488 3.0488 3.7634 3.7634 5.4606 5.4606 7.9524 7.9524 10.5587 10.5587 10.9138 10.9139 k = 0.3000 0.1732 0.4899 ( 8838 PWs) bands (ev): -41.3682 -41.3682 -40.9957 -40.9957 -40.9949 -40.9949 -7.2709 -7.2709 -7.2597 -7.2597 -5.1153 -5.1153 -5.0925 -5.0925 -5.0771 -5.0771 -1.0528 -1.0528 3.0591 3.0591 3.8186 3.8186 5.5421 5.5421 7.9912 7.9912 10.4466 10.4466 10.8791 10.8791 k = 0.2925 0.1689 0.4777 ( 8834 PWs) bands (ev): -41.3682 -41.3682 -40.9958 -40.9958 -40.9948 -40.9948 -7.2713 -7.2713 -7.2598 -7.2598 -5.1157 -5.1157 -5.0936 -5.0936 -5.0770 -5.0770 -1.0839 -1.0839 3.0754 3.0754 3.8771 3.8771 5.6262 5.6262 8.0297 8.0297 10.3339 10.3339 10.8365 10.8365 k = 0.2850 0.1645 0.4654 ( 8838 PWs) bands (ev): -41.3682 -41.3682 -40.9959 -40.9959 -40.9947 -40.9947 -7.2718 -7.2718 -7.2601 -7.2601 -5.1162 -5.1162 -5.0947 -5.0947 -5.0768 -5.0768 -1.1170 -1.1170 3.0980 3.0980 3.9387 3.9387 5.7126 5.7126 8.0680 8.0680 10.2222 10.2222 10.7881 10.7881 k = 0.2775 0.1602 0.4532 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9960 -40.9960 -40.9946 -40.9946 -7.2722 -7.2722 -7.2603 -7.2603 -5.1168 -5.1168 -5.0959 -5.0959 -5.0767 -5.0767 -1.1519 -1.1519 3.1270 3.1270 4.0032 4.0032 5.8013 5.8013 8.1063 8.1063 10.1123 10.1123 10.7360 10.7360 k = 0.2700 0.1559 0.4409 ( 8852 PWs) bands (ev): -41.3683 -41.3683 -40.9961 -40.9961 -40.9945 -40.9945 -7.2726 -7.2726 -7.2606 -7.2606 -5.1174 -5.1174 -5.0970 -5.0970 -5.0766 -5.0766 -1.1884 -1.1884 3.1624 3.1624 4.0706 4.0706 5.8922 5.8922 8.1445 8.1445 10.0047 10.0047 10.6809 10.6809 k = 0.2625 0.1516 0.4287 ( 8856 PWs) bands (ev): -41.3683 -41.3683 -40.9962 -40.9962 -40.9944 -40.9944 -7.2731 -7.2731 -7.2610 -7.2610 -5.1181 -5.1181 -5.0981 -5.0981 -5.0766 -5.0766 -1.2264 -1.2264 3.2043 3.2043 4.1406 4.1406 5.9850 5.9850 8.1827 8.1827 9.8998 9.8998 10.6124 10.6124 k = 0.2550 0.1472 0.4164 ( 8850 PWs) bands (ev): -41.3683 -41.3683 -40.9963 -40.9963 -40.9943 -40.9943 -7.2735 -7.2735 -7.2613 -7.2613 -5.1188 -5.1188 -5.0991 -5.0991 -5.0767 -5.0767 -1.2657 -1.2657 3.2524 3.2524 4.2132 4.2132 6.0796 6.0796 8.2209 8.2209 9.7980 9.7980 10.5253 10.5253 k = 0.2475 0.1429 0.4042 ( 8852 PWs) bands (ev): -41.3683 -41.3683 -40.9964 -40.9964 -40.9942 -40.9942 -7.2739 -7.2739 -7.2618 -7.2618 -5.1196 -5.1196 -5.1000 -5.1000 -5.0768 -5.0768 -1.3061 -1.3061 3.3069 3.3069 4.2884 4.2884 6.1758 6.1758 8.2591 8.2591 9.6996 9.6996 10.4385 10.4385 k = 0.2400 0.1386 0.3919 ( 8836 PWs) bands (ev): -41.3683 -41.3683 -40.9965 -40.9965 -40.9941 -40.9941 -7.2743 -7.2743 -7.2623 -7.2623 -5.1205 -5.1205 -5.1008 -5.1008 -5.0771 -5.0771 -1.3473 -1.3473 3.3674 3.3674 4.3661 4.3661 6.2734 6.2734 8.2973 8.2973 9.6049 9.6049 10.3541 10.3541 k = 0.2325 0.1342 0.3797 ( 8836 PWs) bands (ev): -41.3683 -41.3683 -40.9966 -40.9966 -40.9940 -40.9940 -7.2747 -7.2747 -7.2628 -7.2628 -5.1215 -5.1215 -5.1016 -5.1016 -5.0774 -5.0774 -1.3891 -1.3891 3.4338 3.4338 4.4463 4.4463 6.3721 6.3721 8.3354 8.3354 9.5143 9.5143 10.2723 10.2723 k = 0.2250 0.1299 0.3674 ( 8834 PWs) bands (ev): -41.3684 -41.3684 -40.9967 -40.9967 -40.9938 -40.9938 -7.2751 -7.2751 -7.2633 -7.2633 -5.1225 -5.1225 -5.1022 -5.1022 -5.0779 -5.0779 -1.4314 -1.4314 3.5060 3.5060 4.5289 4.5289 6.4714 6.4714 8.3733 8.3733 9.4283 9.4283 10.1931 10.1931 k = 0.2175 0.1256 0.3552 ( 8850 PWs) bands (ev): -41.3684 -41.3684 -40.9968 -40.9968 -40.9937 -40.9937 -7.2755 -7.2755 -7.2639 -7.2639 -5.1236 -5.1236 -5.1027 -5.1027 -5.0784 -5.0784 -1.4739 -1.4739 3.5839 3.5839 4.6138 4.6138 6.5710 6.5710 8.4109 8.4109 9.3471 9.3471 10.1166 10.1166 k = 0.2100 0.1212 0.3429 ( 8854 PWs) bands (ev): -41.3684 -41.3684 -40.9969 -40.9969 -40.9936 -40.9936 -7.2759 -7.2759 -7.2646 -7.2646 -5.1248 -5.1248 -5.1032 -5.1032 -5.0790 -5.0790 -1.5165 -1.5165 3.6671 3.6671 4.7012 4.7012 6.6705 6.6705 8.4481 8.4481 9.2715 9.2715 10.0428 10.0428 k = 0.2025 0.1169 0.3307 ( 8852 PWs) bands (ev): -41.3684 -41.3684 -40.9970 -40.9970 -40.9935 -40.9935 -7.2762 -7.2762 -7.2652 -7.2652 -5.1260 -5.1260 -5.1035 -5.1035 -5.0798 -5.0798 -1.5589 -1.5589 3.7555 3.7555 4.7908 4.7908 6.7691 6.7691 8.4848 8.4848 9.2020 9.2020 9.9717 9.9717 k = 0.1950 0.1126 0.3184 ( 8849 PWs) bands (ev): -41.3684 -41.3684 -40.9970 -40.9970 -40.9934 -40.9934 -7.2766 -7.2766 -7.2659 -7.2659 -5.1273 -5.1273 -5.1037 -5.1037 -5.0805 -5.0805 -1.6010 -1.6010 3.8489 3.8489 4.8828 4.8828 6.8662 6.8662 8.5207 8.5207 9.1393 9.1393 9.9033 9.9033 k = 0.1875 0.1083 0.3062 ( 8849 PWs) bands (ev): -41.3685 -41.3685 -40.9971 -40.9971 -40.9933 -40.9933 -7.2769 -7.2769 -7.2667 -7.2667 -5.1286 -5.1286 -5.1039 -5.1039 -5.0814 -5.0814 -1.6426 -1.6426 3.9471 3.9471 4.9771 4.9771 6.9608 6.9608 8.5557 8.5557 9.0843 9.0843 9.8375 9.8375 k = 0.1800 0.1039 0.2939 ( 8859 PWs) bands (ev): -41.3685 -41.3685 -40.9972 -40.9972 -40.9932 -40.9932 -7.2773 -7.2773 -7.2674 -7.2674 -5.1299 -5.1299 -5.1040 -5.1040 -5.0823 -5.0823 -1.6835 -1.6835 4.0498 4.0498 5.0736 5.0736 7.0520 7.0520 8.5896 8.5896 9.0381 9.0381 9.7744 9.7744 k = 0.1725 0.0996 0.2817 ( 8865 PWs) bands (ev): -41.3685 -41.3685 -40.9973 -40.9973 -40.9931 -40.9931 -7.2776 -7.2776 -7.2682 -7.2682 -5.1313 -5.1313 -5.1041 -5.1041 -5.0833 -5.0833 -1.7236 -1.7236 4.1568 4.1568 5.1724 5.1724 7.1384 7.1384 8.6221 8.6221 9.0018 9.0018 9.7140 9.7140 k = 0.1650 0.0953 0.2694 ( 8853 PWs) bands (ev): -41.3685 -41.3685 -40.9974 -40.9974 -40.9930 -40.9930 -7.2779 -7.2779 -7.2690 -7.2690 -5.1326 -5.1326 -5.1041 -5.1041 -5.0843 -5.0843 -1.7628 -1.7628 4.2680 4.2680 5.2735 5.2735 7.2188 7.2188 8.6533 8.6533 8.9765 8.9765 9.6562 9.6562 k = 0.1575 0.0909 0.2572 ( 8863 PWs) bands (ev): -41.3686 -41.3686 -40.9975 -40.9975 -40.9930 -40.9930 -7.2781 -7.2781 -7.2698 -7.2698 -5.1340 -5.1340 -5.1040 -5.1040 -5.0853 -5.0853 -1.8010 -1.8010 4.3829 4.3829 5.3767 5.3767 7.2918 7.2918 8.6828 8.6828 8.9637 8.9637 9.6011 9.6011 k = 0.1500 0.0866 0.2449 ( 8859 PWs) bands (ev): -41.3686 -41.3686 -40.9975 -40.9975 -40.9929 -40.9929 -7.2784 -7.2784 -7.2706 -7.2706 -5.1354 -5.1354 -5.1039 -5.1039 -5.0864 -5.0864 -1.8380 -1.8380 4.5013 4.5013 5.4821 5.4821 7.3561 7.3561 8.7106 8.7106 8.9642 8.9642 9.5487 9.5487 k = 0.1425 0.0823 0.2327 ( 8873 PWs) bands (ev): -41.3686 -41.3686 -40.9976 -40.9976 -40.9928 -40.9928 -7.2787 -7.2787 -7.2714 -7.2714 -5.1367 -5.1367 -5.1038 -5.1038 -5.0875 -5.0875 -1.8736 -1.8736 4.6229 4.6229 5.5897 5.5897 7.4106 7.4106 8.7365 8.7365 8.9791 8.9791 9.4989 9.4989 k = 0.1350 0.0779 0.2205 ( 8861 PWs) bands (ev): -41.3686 -41.3686 -40.9977 -40.9977 -40.9927 -40.9927 -7.2789 -7.2789 -7.2722 -7.2722 -5.1381 -5.1381 -5.1036 -5.1036 -5.0886 -5.0886 -1.9080 -1.9080 4.7474 4.7474 5.6994 5.6994 7.4550 7.4550 8.7602 8.7602 9.0087 9.0087 9.4517 9.4517 k = 0.1275 0.0736 0.2082 ( 8863 PWs) bands (ev): -41.3687 -41.3687 -40.9977 -40.9977 -40.9926 -40.9926 -7.2791 -7.2791 -7.2730 -7.2730 -5.1394 -5.1394 -5.1034 -5.1034 -5.0897 -5.0897 -1.9408 -1.9408 4.8743 4.8743 5.8113 5.8113 7.4896 7.4896 8.7814 8.7814 9.0529 9.0529 9.4073 9.4073 k = 0.1200 0.0693 0.1960 ( 8853 PWs) bands (ev): -41.3687 -41.3687 -40.9978 -40.9978 -40.9925 -40.9925 -7.2794 -7.2794 -7.2737 -7.2737 -5.1407 -5.1407 -5.1032 -5.1032 -5.0907 -5.0907 -1.9721 -1.9721 5.0031 5.0031 5.9253 5.9253 7.5152 7.5152 8.7998 8.7998 9.1107 9.1107 9.3657 9.3657 k = 0.1125 0.0650 0.1837 ( 8863 PWs) bands (ev): -41.3687 -41.3687 -40.9979 -40.9979 -40.9924 -40.9924 -7.2796 -7.2796 -7.2745 -7.2745 -5.1419 -5.1419 -5.1030 -5.1030 -5.0918 -5.0918 -2.0019 -2.0019 5.1333 5.1333 6.0415 6.0415 7.5333 7.5333 8.8153 8.8153 9.1799 9.1799 9.3274 9.3274 k = 0.1050 0.0606 0.1715 ( 8855 PWs) bands (ev): -41.3687 -41.3687 -40.9979 -40.9979 -40.9924 -40.9924 -7.2797 -7.2797 -7.2752 -7.2752 -5.1432 -5.1432 -5.1027 -5.1027 -5.0928 -5.0928 -2.0299 -2.0299 5.2641 5.2641 6.1598 6.1598 7.5456 7.5456 8.8282 8.8282 9.2518 9.2518 9.2991 9.2991 k = 0.0975 0.0563 0.1592 ( 8863 PWs) bands (ev): -41.3687 -41.3687 -40.9980 -40.9980 -40.9923 -40.9923 -7.2799 -7.2799 -7.2760 -7.2760 -5.1444 -5.1444 -5.1025 -5.1025 -5.0938 -5.0938 -2.0562 -2.0562 5.3949 5.3949 6.2803 6.2803 7.5541 7.5541 8.8385 8.8385 9.2492 9.2492 9.3553 9.3553 k = 0.0900 0.0520 0.1470 ( 8867 PWs) bands (ev): -41.3688 -41.3688 -40.9980 -40.9980 -40.9922 -40.9922 -7.2801 -7.2801 -7.2766 -7.2766 -5.1455 -5.1455 -5.1023 -5.1023 -5.0947 -5.0947 -2.0808 -2.0808 5.5245 5.5245 6.4030 6.4030 7.5605 7.5605 8.8466 8.8466 9.2196 9.2196 9.4460 9.4460 k = 0.0825 0.0476 0.1347 ( 8859 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9922 -40.9922 -7.2802 -7.2802 -7.2773 -7.2773 -5.1466 -5.1466 -5.1020 -5.1020 -5.0956 -5.0956 -2.1035 -2.1035 5.6519 5.6519 6.5280 6.5280 7.5666 7.5666 8.8526 8.8526 9.1909 9.1909 9.5392 9.5392 k = 0.0750 0.0433 0.1225 ( 8843 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2804 -7.2804 -7.2779 -7.2779 -5.1476 -5.1476 -5.1018 -5.1018 -5.0964 -5.0964 -2.1243 -2.1243 5.7756 5.7756 6.6553 6.6553 7.5739 7.5739 8.8568 8.8568 9.1645 9.1645 9.6264 9.6264 k = 0.0675 0.0390 0.1102 ( 8847 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2805 -7.2805 -7.2785 -7.2785 -5.1485 -5.1485 -5.1016 -5.1016 -5.0972 -5.0972 -2.1433 -2.1433 5.8941 5.8941 6.7849 6.7849 7.5839 7.5839 8.8593 8.8593 9.1403 9.1403 9.6766 9.6766 k = 0.0600 0.0346 0.0980 ( 8843 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2806 -7.2806 -7.2790 -7.2790 -5.1494 -5.1494 -5.1014 -5.1014 -5.0978 -5.0978 -2.1604 -2.1604 6.0056 6.0056 6.9166 6.9166 7.5976 7.5976 8.8602 8.8602 9.1184 9.1184 9.6236 9.6236 k = 0.0525 0.0303 0.0857 ( 8833 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2807 -7.2807 -7.2794 -7.2794 -5.1501 -5.1501 -5.1012 -5.1012 -5.0985 -5.0985 -2.1754 -2.1754 6.1081 6.1081 7.0500 7.0500 7.6160 7.6160 8.8595 8.8595 9.0989 9.0989 9.5187 9.5187 k = 0.0450 0.0260 0.0735 ( 8829 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2808 -7.2808 -7.2798 -7.2798 -5.1508 -5.1508 -5.1010 -5.1010 -5.0990 -5.0990 -2.1886 -2.1886 6.1998 6.1998 7.1845 7.1845 7.6391 7.6391 8.8568 8.8568 9.0814 9.0814 9.4076 9.4076 k = 0.0375 0.0217 0.0612 ( 8817 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2808 -7.2808 -7.2802 -7.2802 -5.1514 -5.1514 -5.1009 -5.1009 -5.0994 -5.0994 -2.1997 -2.1997 6.2792 6.2792 7.3184 7.3184 7.6666 7.6666 8.8515 8.8515 9.0657 9.0657 9.3005 9.3005 k = 0.0300 0.0173 0.0490 ( 8825 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2809 -7.2809 -7.2805 -7.2805 -5.1519 -5.1519 -5.1007 -5.1007 -5.0998 -5.0998 -2.2088 -2.2088 6.3448 6.3448 7.4490 7.4490 7.6970 7.6970 8.8418 8.8418 9.0512 9.0512 9.2020 9.2020 k = 0.0225 0.0130 0.0367 ( 8821 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2809 -7.2809 -7.2807 -7.2807 -5.1523 -5.1523 -5.1006 -5.1006 -5.1001 -5.1001 -2.2159 -2.2159 6.3961 6.3961 7.5714 7.5714 7.7273 7.7273 8.8249 8.8249 9.0367 9.0367 9.1165 9.1165 k = 0.0150 0.0087 0.0245 ( 8807 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2808 -7.2808 -5.1525 -5.1525 -5.1006 -5.1006 -5.1003 -5.1003 -2.2210 -2.2210 6.4327 6.4327 7.6767 7.6767 7.7539 7.7539 8.7977 8.7977 9.0206 9.0206 9.0504 9.0504 k = 0.0075 0.0043 0.0122 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2809 -7.2809 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2241 -2.2241 6.4545 6.4545 7.7513 7.7513 7.7722 7.7722 8.7666 8.7666 9.0049 9.0049 9.0107 9.0107 k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2810 -7.2810 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2251 -2.2251 6.4618 6.4618 7.7788 7.7788 7.7788 7.7788 8.7520 8.7520 8.9980 8.9980 8.9980 8.9980 k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2810 -7.2810 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2251 -2.2251 6.4618 6.4618 7.7788 7.7788 7.7788 7.7788 8.7520 8.7520 8.9980 8.9980 8.9980 8.9980 k = 0.0122 0.0070 0.0050 ( 8801 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2809 -7.2809 -5.1527 -5.1527 -5.1005 -5.1005 -5.1005 -5.1005 -2.2241 -2.2241 6.4546 6.4546 7.7500 7.7500 7.7739 7.7739 8.7662 8.7662 9.0056 9.0056 9.0100 9.0100 k = 0.0244 0.0141 0.0100 ( 8807 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2810 -7.2810 -7.2808 -7.2808 -5.1525 -5.1525 -5.1006 -5.1006 -5.1003 -5.1003 -2.2211 -2.2211 6.4327 6.4327 7.6736 7.6736 7.7593 7.7593 8.7942 8.7942 9.0280 9.0280 9.0420 9.0420 k = 0.0366 0.0211 0.0149 ( 8819 PWs) bands (ev): -41.3688 -41.3688 -40.9983 -40.9983 -40.9919 -40.9919 -7.2809 -7.2809 -7.2807 -7.2807 -5.1523 -5.1523 -5.1007 -5.1007 -5.1001 -5.1001 -2.2160 -2.2160 6.3957 6.3957 7.5693 7.5693 7.7362 7.7362 8.8154 8.8154 9.0641 9.0641 9.0803 9.0803 k = 0.0488 0.0282 0.0199 ( 8825 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2809 -7.2809 -7.2804 -7.2804 -5.1519 -5.1519 -5.1008 -5.1008 -5.0998 -5.0998 -2.2090 -2.2090 6.3428 6.3428 7.4538 7.4538 7.7060 7.7060 8.8258 8.8258 9.1125 9.1125 9.1188 9.1188 k = 0.0610 0.0352 0.0249 ( 8822 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9919 -40.9919 -7.2809 -7.2809 -7.2801 -7.2801 -5.1514 -5.1514 -5.1009 -5.1009 -5.0994 -5.0994 -2.1999 -2.1999 6.2731 6.2731 7.3379 7.3379 7.6702 7.6702 8.8289 8.8289 9.1600 9.1600 9.1713 9.1713 k = 0.0732 0.0422 0.0299 ( 8816 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2808 -7.2808 -7.2798 -7.2798 -5.1508 -5.1508 -5.1011 -5.1011 -5.0989 -5.0989 -2.1889 -2.1889 6.1865 6.1865 7.2281 7.2281 7.6304 7.6304 8.8276 8.8276 9.2050 9.2050 9.2390 9.2390 k = 0.0854 0.0493 0.0349 ( 8828 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2808 -7.2808 -7.2793 -7.2793 -5.1501 -5.1501 -5.1013 -5.1013 -5.0983 -5.0983 -2.1759 -2.1759 6.0836 6.0836 7.1277 7.1277 7.5878 7.5878 8.8236 8.8236 9.2534 9.2534 9.3136 9.3136 k = 0.0976 0.0563 0.0398 ( 8846 PWs) bands (ev): -41.3688 -41.3688 -40.9982 -40.9982 -40.9920 -40.9920 -7.2807 -7.2807 -7.2788 -7.2788 -5.1494 -5.1494 -5.1015 -5.1015 -5.0977 -5.0977 -2.1610 -2.1610 5.9658 5.9658 7.0378 7.0378 7.5434 7.5434 8.8177 8.8177 9.3029 9.3029 9.3934 9.3934 k = 0.1098 0.0634 0.0448 ( 8849 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2807 -7.2807 -7.2783 -7.2783 -5.1486 -5.1486 -5.1018 -5.1018 -5.0970 -5.0970 -2.1441 -2.1441 5.8356 5.8356 6.9577 6.9577 7.4983 7.4983 8.8105 8.8105 9.3500 9.3500 9.4755 9.4755 k = 0.1220 0.0704 0.0498 ( 8855 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9921 -40.9921 -7.2806 -7.2806 -7.2777 -7.2777 -5.1477 -5.1477 -5.1020 -5.1020 -5.0962 -5.0962 -2.1253 -2.1253 5.6958 5.6958 6.8864 6.8864 7.4529 7.4529 8.8023 8.8023 9.3886 9.3886 9.5547 9.5547 k = 0.1341 0.0774 0.0548 ( 8864 PWs) bands (ev): -41.3688 -41.3688 -40.9981 -40.9981 -40.9922 -40.9922 -7.2805 -7.2805 -7.2771 -7.2771 -5.1467 -5.1467 -5.1023 -5.1023 -5.0953 -5.0953 -2.1047 -2.1047 5.5489 5.5489 6.8221 6.8221 7.4080 7.4080 8.7934 8.7934 9.4104 9.4104 9.6181 9.6181 k = 0.1463 0.0845 0.0597 ( 8846 PWs) bands (ev): -41.3687 -41.3687 -40.9980 -40.9980 -40.9922 -40.9922 -7.2804 -7.2804 -7.2764 -7.2764 -5.1457 -5.1457 -5.1026 -5.1026 -5.0944 -5.0944 -2.0823 -2.0823 5.3973 5.3973 6.7636 6.7636 7.3638 7.3638 8.7839 8.7839 9.4085 9.4085 9.6389 9.6389 k = 0.1585 0.0915 0.0647 ( 8870 PWs) bands (ev): -41.3687 -41.3687 -40.9980 -40.9980 -40.9923 -40.9923 -7.2804 -7.2804 -7.2756 -7.2756 -5.1446 -5.1446 -5.1028 -5.1028 -5.0934 -5.0934 -2.0581 -2.0581 5.2427 5.2427 6.7098 6.7098 7.3208 7.3208 8.7741 8.7741 9.3826 9.3826 9.6051 9.6051 k = 0.1707 0.0986 0.0697 ( 8864 PWs) bands (ev): -41.3687 -41.3687 -40.9979 -40.9979 -40.9924 -40.9924 -7.2803 -7.2803 -7.2749 -7.2749 -5.1435 -5.1435 -5.1031 -5.1031 -5.0924 -5.0924 -2.0321 -2.0321 5.0868 5.0868 6.6598 6.6598 7.2791 7.2791 8.7640 8.7640 9.3386 9.3386 9.5401 9.5401 k = 0.1829 0.1056 0.0747 ( 8858 PWs) bands (ev): -41.3687 -41.3687 -40.9978 -40.9978 -40.9925 -40.9925 -7.2802 -7.2802 -7.2740 -7.2740 -5.1424 -5.1424 -5.1033 -5.1033 -5.0913 -5.0913 -2.0045 -2.0045 4.9305 4.9305 6.6130 6.6130 7.2390 7.2390 8.7538 8.7538 9.2831 9.2831 9.4625 9.4625 k = 0.1951 0.1127 0.0797 ( 8852 PWs) bands (ev): -41.3687 -41.3687 -40.9978 -40.9978 -40.9925 -40.9925 -7.2801 -7.2801 -7.2732 -7.2732 -5.1413 -5.1413 -5.1036 -5.1036 -5.0902 -5.0902 -1.9754 -1.9754 4.7749 4.7749 6.5690 6.5690 7.2006 7.2006 8.7435 8.7435 9.2208 9.2208 9.3799 9.3799 k = 0.2073 0.1197 0.0846 ( 8852 PWs) bands (ev): -41.3687 -41.3687 -40.9977 -40.9977 -40.9926 -40.9926 -7.2800 -7.2800 -7.2724 -7.2724 -5.1402 -5.1402 -5.1037 -5.1037 -5.0890 -5.0890 -1.9446 -1.9446 4.6206 4.6206 6.5274 6.5274 7.1641 7.1641 8.7333 8.7333 9.1548 9.1548 9.2955 9.2955 k = 0.2195 0.1267 0.0896 ( 8852 PWs) bands (ev): -41.3686 -41.3686 -40.9977 -40.9977 -40.9927 -40.9927 -7.2799 -7.2799 -7.2715 -7.2715 -5.1391 -5.1391 -5.1039 -5.1039 -5.0879 -5.0879 -1.9125 -1.9125 4.4683 4.4683 6.4881 6.4881 7.1295 7.1295 8.7232 8.7232 9.0871 9.0871 9.2108 9.2108 k = 0.2317 0.1338 0.0946 ( 8852 PWs) bands (ev): -41.3686 -41.3686 -40.9976 -40.9976 -40.9928 -40.9928 -7.2798 -7.2798 -7.2706 -7.2706 -5.1381 -5.1381 -5.1040 -5.1040 -5.0867 -5.0867 -1.8790 -1.8790 4.3184 4.3184 6.4508 6.4508 7.0969 7.0969 8.7133 8.7133 9.0190 9.0190 9.1267 9.1267 k = 0.2439 0.1408 0.0996 ( 8847 PWs) bands (ev): -41.3686 -41.3686 -40.9975 -40.9975 -40.9929 -40.9929 -7.2797 -7.2797 -7.2697 -7.2697 -5.1371 -5.1371 -5.1040 -5.1040 -5.0855 -5.0855 -1.8443 -1.8443 4.1713 4.1713 6.4156 6.4156 7.0663 7.0663 8.7035 8.7035 8.9512 8.9512 9.0439 9.0439 k = 0.2561 0.1479 0.1046 ( 8859 PWs) bands (ev): -41.3686 -41.3686 -40.9974 -40.9974 -40.9930 -40.9930 -7.2796 -7.2796 -7.2688 -7.2688 -5.1362 -5.1362 -5.1040 -5.1040 -5.0842 -5.0842 -1.8085 -1.8085 4.0276 4.0276 6.3823 6.3823 7.0378 7.0378 8.6941 8.6941 8.8845 8.8845 8.9627 8.9627 k = 0.2683 0.1549 0.1095 ( 8859 PWs) bands (ev): -41.3686 -41.3686 -40.9974 -40.9974 -40.9931 -40.9931 -7.2795 -7.2795 -7.2679 -7.2679 -5.1354 -5.1354 -5.1039 -5.1039 -5.0830 -5.0830 -1.7717 -1.7717 3.8873 3.8873 6.3508 6.3508 7.0114 7.0114 8.6848 8.6848 8.8195 8.8195 8.8835 8.8835 k = 0.2805 0.1619 0.1145 ( 8856 PWs) bands (ev): -41.3685 -41.3685 -40.9973 -40.9973 -40.9932 -40.9932 -7.2794 -7.2794 -7.2670 -7.2670 -5.1346 -5.1346 -5.1037 -5.1037 -5.0818 -5.0818 -1.7342 -1.7342 3.7510 3.7510 6.3211 6.3211 6.9870 6.9870 8.6757 8.6757 8.7566 8.7566 8.8066 8.8066 k = 0.2927 0.1690 0.1195 ( 8844 PWs) bands (ev): -41.3685 -41.3685 -40.9972 -40.9972 -40.9933 -40.9933 -7.2793 -7.2793 -7.2662 -7.2662 -5.1339 -5.1339 -5.1035 -5.1035 -5.0806 -5.0806 -1.6960 -1.6960 3.6190 3.6190 6.2933 6.2933 6.9647 6.9647 8.6654 8.6654 8.6974 8.6974 8.7323 8.7323 k = 0.3049 0.1760 0.1245 ( 8844 PWs) bands (ev): -41.3685 -41.3685 -40.9971 -40.9971 -40.9934 -40.9934 -7.2792 -7.2792 -7.2653 -7.2653 -5.1333 -5.1333 -5.1032 -5.1032 -5.0795 -5.0795 -1.6574 -1.6574 3.4914 3.4914 6.2672 6.2672 6.9444 6.9444 8.6325 8.6325 8.6608 8.6608 8.6638 8.6638 k = 0.3171 0.1831 0.1294 ( 8844 PWs) bands (ev): -41.3685 -41.3685 -40.9970 -40.9970 -40.9935 -40.9935 -7.2791 -7.2791 -7.2645 -7.2645 -5.1328 -5.1328 -5.1028 -5.1028 -5.0783 -5.0783 -1.6186 -1.6186 3.3687 3.3687 6.2428 6.2428 6.9261 6.9261 8.5785 8.5785 8.5922 8.5922 8.6544 8.6544 k = 0.3293 0.1901 0.1344 ( 8850 PWs) bands (ev): -41.3684 -41.3684 -40.9969 -40.9969 -40.9936 -40.9936 -7.2790 -7.2790 -7.2637 -7.2637 -5.1324 -5.1324 -5.1024 -5.1024 -5.0772 -5.0772 -1.5798 -1.5798 3.2512 3.2512 6.2201 6.2201 6.9097 6.9097 8.5258 8.5258 8.5268 8.5268 8.6469 8.6469 k = 0.3415 0.1971 0.1394 ( 8850 PWs) bands (ev): -41.3684 -41.3684 -40.9968 -40.9968 -40.9937 -40.9937 -7.2790 -7.2790 -7.2629 -7.2629 -5.1321 -5.1321 -5.1019 -5.1019 -5.0762 -5.0762 -1.5414 -1.5414 3.1392 3.1392 6.1992 6.1992 6.8951 6.8951 8.4648 8.4648 8.4760 8.4760 8.6402 8.6402 k = 0.3537 0.2042 0.1444 ( 8841 PWs) bands (ev): -41.3684 -41.3684 -40.9967 -40.9967 -40.9938 -40.9938 -7.2789 -7.2789 -7.2622 -7.2622 -5.1318 -5.1318 -5.1014 -5.1014 -5.0752 -5.0752 -1.5036 -1.5036 3.0330 3.0330 6.1799 6.1799 6.8823 6.8823 8.4064 8.4064 8.4292 8.4292 8.6340 8.6340 k = 0.3659 0.2112 0.1494 ( 8826 PWs) bands (ev): -41.3684 -41.3684 -40.9966 -40.9966 -40.9939 -40.9939 -7.2788 -7.2788 -7.2615 -7.2615 -5.1316 -5.1316 -5.1009 -5.1009 -5.0742 -5.0742 -1.4667 -1.4667 2.9332 2.9332 6.1622 6.1622 6.8712 6.8712 8.3517 8.3517 8.3857 8.3857 8.6283 8.6283 k = 0.3780 0.2183 0.1543 ( 8832 PWs) bands (ev): -41.3684 -41.3684 -40.9965 -40.9965 -40.9940 -40.9940 -7.2787 -7.2787 -7.2609 -7.2609 -5.1315 -5.1315 -5.1004 -5.1004 -5.0733 -5.0733 -1.4311 -1.4311 2.8399 2.8399 6.1462 6.1462 6.8616 6.8616 8.3009 8.3009 8.3456 8.3456 8.6231 8.6231 k = 0.3902 0.2253 0.1593 ( 8829 PWs) bands (ev): -41.3684 -41.3684 -40.9964 -40.9964 -40.9942 -40.9942 -7.2787 -7.2787 -7.2603 -7.2603 -5.1314 -5.1314 -5.0998 -5.0998 -5.0725 -5.0725 -1.3972 -1.3972 2.7538 2.7538 6.1318 6.1318 6.8535 6.8535 8.2542 8.2542 8.3090 8.3090 8.6185 8.6185 k = 0.4024 0.2323 0.1643 ( 8820 PWs) bands (ev): -41.3683 -41.3683 -40.9962 -40.9962 -40.9943 -40.9943 -7.2786 -7.2786 -7.2598 -7.2598 -5.1314 -5.1314 -5.0993 -5.0993 -5.0717 -5.0717 -1.3654 -1.3654 2.6751 2.6751 6.1190 6.1190 6.8467 6.8467 8.2119 8.2119 8.2760 8.2760 8.6143 8.6143 k = 0.4146 0.2394 0.1693 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9961 -40.9961 -40.9944 -40.9944 -7.2786 -7.2786 -7.2593 -7.2593 -5.1313 -5.1313 -5.0988 -5.0988 -5.0711 -5.0711 -1.3360 -1.3360 2.6043 2.6043 6.1077 6.1077 6.8412 6.8412 8.1739 8.1739 8.2467 8.2467 8.6106 8.6106 k = 0.4268 0.2464 0.1743 ( 8832 PWs) bands (ev): -41.3683 -41.3683 -40.9960 -40.9960 -40.9945 -40.9945 -7.2785 -7.2785 -7.2589 -7.2589 -5.1313 -5.1313 -5.0984 -5.0984 -5.0705 -5.0705 -1.3094 -1.3094 2.5419 2.5419 6.0980 6.0980 6.8367 6.8367 8.1407 8.1407 8.2212 8.2212 8.6074 8.6074 k = 0.4390 0.2535 0.1792 ( 8829 PWs) bands (ev): -41.3683 -41.3683 -40.9959 -40.9959 -40.9946 -40.9946 -7.2785 -7.2785 -7.2585 -7.2585 -5.1313 -5.1313 -5.0980 -5.0980 -5.0700 -5.0700 -1.2862 -1.2862 2.4882 2.4882 6.0898 6.0898 6.8332 6.8332 8.1122 8.1122 8.1995 8.1995 8.6047 8.6047 k = 0.4512 0.2605 0.1842 ( 8835 PWs) bands (ev): -41.3683 -41.3683 -40.9958 -40.9958 -40.9948 -40.9948 -7.2785 -7.2785 -7.2582 -7.2582 -5.1313 -5.1313 -5.0977 -5.0977 -5.0695 -5.0695 -1.2665 -1.2665 2.4437 2.4437 6.0831 6.0831 6.8305 6.8305 8.0886 8.0886 8.1817 8.1817 8.6025 8.6025 k = 0.4634 0.2676 0.1892 ( 8823 PWs) bands (ev): -41.3683 -41.3683 -40.9957 -40.9957 -40.9949 -40.9949 -7.2784 -7.2784 -7.2580 -7.2580 -5.1314 -5.1314 -5.0974 -5.0974 -5.0692 -5.0692 -1.2509 -1.2509 2.4086 2.4086 6.0779 6.0779 6.8285 6.8285 8.0702 8.0702 8.1678 8.1678 8.6007 8.6007 k = 0.4756 0.2746 0.1942 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9956 -40.9956 -40.9950 -40.9950 -7.2784 -7.2784 -7.2578 -7.2578 -5.1314 -5.1314 -5.0973 -5.0973 -5.0690 -5.0690 -1.2395 -1.2395 2.3834 2.3834 6.0742 6.0742 6.8271 6.8271 8.0569 8.0569 8.1578 8.1578 8.5995 8.5995 k = 0.4878 0.2816 0.1991 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9955 -40.9955 -40.9951 -40.9951 -7.2784 -7.2784 -7.2577 -7.2577 -5.1314 -5.1314 -5.0971 -5.0971 -5.0688 -5.0688 -1.2325 -1.2325 2.3681 2.3681 6.0720 6.0720 6.8264 6.8264 8.0489 8.0489 8.1518 8.1518 8.5988 8.5988 k = 0.5000 0.2887 0.2041 ( 8802 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2576 -7.2576 -5.1314 -5.1314 -5.0971 -5.0971 -5.0688 -5.0688 -1.2302 -1.2302 2.3630 2.3630 6.0713 6.0713 6.8261 6.8261 8.0463 8.0463 8.1498 8.1498 8.5985 8.5985 k = 0.5000 0.2887 0.2041 ( 8802 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2576 -7.2576 -5.1314 -5.1314 -5.0971 -5.0971 -5.0688 -5.0688 -1.2302 -1.2302 2.3630 2.3630 6.0713 6.0713 6.8261 6.8261 8.0463 8.0463 8.1498 8.1498 8.5985 8.5985 k = 0.5043 0.2762 0.2112 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2577 -7.2577 -5.1313 -5.1313 -5.0971 -5.0971 -5.0688 -5.0688 -1.2295 -1.2295 2.3642 2.3642 6.0612 6.0612 6.8102 6.8102 8.0533 8.0533 8.1610 8.1610 8.6087 8.6087 k = 0.5086 0.2638 0.2182 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2783 -7.2783 -7.2577 -7.2577 -5.1311 -5.1311 -5.0970 -5.0970 -5.0689 -5.0689 -1.2273 -1.2273 2.3677 2.3677 6.0313 6.0313 6.7649 6.7649 8.0729 8.0729 8.1918 8.1918 8.6403 8.6403 k = 0.5129 0.2513 0.2252 ( 8820 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2782 -7.2782 -7.2577 -7.2577 -5.1308 -5.1308 -5.0970 -5.0970 -5.0690 -5.0690 -1.2236 -1.2236 2.3736 2.3736 5.9830 5.9830 6.6968 6.6968 8.0998 8.0998 8.2371 8.2371 8.6959 8.6959 k = 0.5172 0.2389 0.2323 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2780 -7.2780 -7.2577 -7.2577 -5.1304 -5.1304 -5.0969 -5.0969 -5.0692 -5.0692 -1.2185 -1.2185 2.3818 2.3818 5.9180 5.9180 6.6131 6.6131 8.1262 8.1262 8.2946 8.2946 8.7766 8.7766 k = 0.5216 0.2265 0.2393 ( 8830 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2778 -7.2778 -7.2577 -7.2577 -5.1299 -5.1299 -5.0967 -5.0967 -5.0694 -5.0694 -1.2120 -1.2120 2.3923 2.3923 5.8384 5.8384 6.5202 6.5202 8.1450 8.1450 8.3654 8.3654 8.8799 8.8799 k = 0.5259 0.2140 0.2464 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2775 -7.2775 -7.2578 -7.2578 -5.1293 -5.1293 -5.0966 -5.0966 -5.0696 -5.0696 -1.2042 -1.2042 2.4051 2.4051 5.7464 5.7464 6.4228 6.4228 8.1536 8.1536 8.4498 8.4498 9.0010 9.0010 k = 0.5302 0.2016 0.2534 ( 8830 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2772 -7.2772 -7.2578 -7.2578 -5.1285 -5.1285 -5.0964 -5.0964 -5.0699 -5.0699 -1.1949 -1.1949 2.4202 2.4202 5.6440 5.6440 6.3241 6.3241 8.1529 8.1529 8.5466 8.5466 9.1349 9.1349 k = 0.5345 0.1891 0.2604 ( 8827 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2768 -7.2768 -7.2579 -7.2579 -5.1277 -5.1277 -5.0962 -5.0962 -5.0702 -5.0702 -1.1844 -1.1844 2.4376 2.4376 5.5334 5.5334 6.2261 6.2261 8.1450 8.1450 8.6537 8.6537 9.2770 9.2770 k = 0.5388 0.1767 0.2675 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2764 -7.2764 -7.2579 -7.2579 -5.1268 -5.1268 -5.0959 -5.0959 -5.0706 -5.0706 -1.1726 -1.1726 2.4573 2.4573 5.4164 5.4164 6.1300 6.1300 8.1317 8.1317 8.7695 8.7695 9.4240 9.4240 k = 0.5431 0.1642 0.2745 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2760 -7.2760 -7.2580 -7.2580 -5.1259 -5.1259 -5.0956 -5.0956 -5.0710 -5.0710 -1.1596 -1.1596 2.4792 2.4792 5.2947 5.2947 6.0365 6.0365 8.1142 8.1142 8.8926 8.8926 9.5731 9.5731 k = 0.5474 0.1518 0.2816 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2755 -7.2755 -7.2581 -7.2581 -5.1249 -5.1249 -5.0953 -5.0953 -5.0714 -5.0714 -1.1455 -1.1455 2.5033 2.5033 5.1699 5.1699 5.9459 5.9459 8.0935 8.0935 9.0219 9.0219 9.7219 9.7219 k = 0.5517 0.1394 0.2886 ( 8827 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2750 -7.2750 -7.2581 -7.2581 -5.1239 -5.1239 -5.0949 -5.0949 -5.0718 -5.0718 -1.1304 -1.1304 2.5296 2.5296 5.0434 5.0434 5.8584 5.8584 8.0703 8.0703 9.1566 9.1566 9.8684 9.8684 k = 0.5560 0.1269 0.2956 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2744 -7.2744 -7.2582 -7.2582 -5.1228 -5.1228 -5.0945 -5.0945 -5.0723 -5.0723 -1.1143 -1.1143 2.5579 2.5579 4.9164 4.9164 5.7739 5.7739 8.0451 8.0451 9.2960 9.2960 10.0104 10.0104 k = 0.5603 0.1145 0.3027 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2739 -7.2739 -7.2583 -7.2583 -5.1217 -5.1217 -5.0941 -5.0941 -5.0727 -5.0727 -1.0973 -1.0973 2.5884 2.5884 4.7899 4.7899 5.6926 5.6926 8.0184 8.0184 9.4397 9.4397 10.1460 10.1460 k = 0.5647 0.1020 0.3097 ( 8819 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2733 -7.2733 -7.2584 -7.2584 -5.1207 -5.1207 -5.0937 -5.0937 -5.0731 -5.0731 -1.0797 -1.0797 2.6208 2.6208 4.6647 4.6647 5.6143 5.6143 7.9903 7.9903 9.5871 9.5871 10.2729 10.2729 k = 0.5690 0.0896 0.3167 ( 8822 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2728 -7.2728 -7.2585 -7.2585 -5.1197 -5.1197 -5.0932 -5.0932 -5.0735 -5.0735 -1.0615 -1.0615 2.6552 2.6552 4.5416 4.5416 5.5392 5.5392 7.9613 7.9613 9.7378 9.7378 10.3885 10.3885 k = 0.5733 0.0771 0.3238 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2722 -7.2722 -7.2586 -7.2586 -5.1187 -5.1187 -5.0927 -5.0927 -5.0739 -5.0739 -1.0428 -1.0428 2.6913 2.6913 4.4213 4.4213 5.4671 5.4671 7.9315 7.9315 9.8914 9.8914 10.4898 10.4898 k = 0.5776 0.0647 0.3308 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2716 -7.2716 -7.2588 -7.2588 -5.1178 -5.1178 -5.0923 -5.0923 -5.0742 -5.0742 -1.0238 -1.0238 2.7292 2.7292 4.3046 4.3046 5.3982 5.3982 7.9012 7.9012 10.0473 10.0473 10.5733 10.5733 k = 0.5819 0.0523 0.3379 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2710 -7.2710 -7.2589 -7.2589 -5.1169 -5.1169 -5.0918 -5.0918 -5.0745 -5.0745 -1.0048 -1.0048 2.7685 2.7685 4.1921 4.1921 5.3324 5.3324 7.8704 7.8704 10.2047 10.2047 10.6361 10.6361 k = 0.5862 0.0398 0.3449 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2704 -7.2704 -7.2590 -7.2590 -5.1161 -5.1161 -5.0914 -5.0914 -5.0746 -5.0746 -0.9859 -0.9859 2.8091 2.8091 4.0843 4.0843 5.2698 5.2698 7.8393 7.8393 10.3615 10.3615 10.6770 10.6770 k = 0.5905 0.0274 0.3519 ( 8827 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9951 -40.9951 -7.2699 -7.2699 -7.2591 -7.2591 -5.1154 -5.1154 -5.0911 -5.0911 -5.0746 -5.0746 -0.9673 -0.9673 2.8507 2.8507 3.9822 3.9822 5.2104 5.2104 7.8081 7.8081 10.5100 10.5100 10.7026 10.7026 k = 0.5948 0.0149 0.3590 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9956 -40.9956 -40.9951 -40.9951 -7.2694 -7.2694 -7.2593 -7.2593 -5.1147 -5.1147 -5.0909 -5.0909 -5.0745 -5.0745 -0.9492 -0.9492 2.8927 2.8927 3.8865 3.8865 5.1543 5.1543 7.7768 7.7768 10.6062 10.6062 10.7583 10.7583 k = 0.5991 0.0025 0.3660 ( 8821 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2689 -7.2689 -7.2594 -7.2594 -5.1142 -5.1142 -5.0908 -5.0908 -5.0743 -5.0743 -0.9320 -0.9320 2.9346 2.9346 3.7982 3.7982 5.1014 5.1014 7.7456 7.7456 10.6058 10.6058 10.8913 10.8913 k = 0.6034-0.0100 0.3731 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2684 -7.2684 -7.2595 -7.2595 -5.1137 -5.1137 -5.0907 -5.0907 -5.0740 -5.0740 -0.9159 -0.9159 2.9752 2.9752 3.7189 3.7189 5.0519 5.0519 7.7145 7.7145 10.5672 10.5672 11.0469 11.0469 k = 0.6078-0.0224 0.3801 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2680 -7.2680 -7.2597 -7.2597 -5.1133 -5.1133 -5.0908 -5.0908 -5.0735 -5.0735 -0.9011 -0.9011 3.0131 3.0131 3.6502 3.6502 5.0057 5.0057 7.6836 7.6836 10.5130 10.5130 11.2043 11.2043 k = 0.6121-0.0348 0.3871 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2676 -7.2676 -7.2598 -7.2598 -5.1130 -5.1130 -5.0910 -5.0910 -5.0729 -5.0729 -0.8880 -0.8880 3.0459 3.0459 3.5950 3.5950 4.9629 4.9629 7.6530 7.6530 10.4501 10.4501 11.3570 11.3570 k = 0.6164-0.0473 0.3942 ( 8821 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2672 -7.2672 -7.2599 -7.2599 -5.1128 -5.1128 -5.0913 -5.0913 -5.0723 -5.0723 -0.8768 -0.8768 3.0706 3.0706 3.5564 3.5564 4.9235 4.9235 7.6228 7.6228 10.3819 10.3819 11.4979 11.4979 k = 0.6207-0.0597 0.4012 ( 8831 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2670 -7.2670 -7.2600 -7.2600 -5.1126 -5.1126 -5.0917 -5.0917 -5.0716 -5.0716 -0.8678 -0.8678 3.0845 3.0845 3.5377 3.5377 4.8876 4.8876 7.5930 7.5930 10.3108 10.3108 11.6175 11.6175 k = 0.6250-0.0722 0.4082 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.6250-0.0722 0.4082 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.6176-0.0679 0.4203 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8610 -0.8610 3.0874 3.0874 3.5409 3.5409 4.8479 4.8479 7.5733 7.5733 10.2392 10.2392 11.6780 11.6780 k = 0.6103-0.0637 0.4323 ( 8822 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1124 -5.1124 -5.0920 -5.0920 -5.0710 -5.0710 -0.8601 -0.8601 3.0897 3.0897 3.5441 3.5441 4.8262 4.8262 7.6017 7.6017 10.2422 10.2422 11.6056 11.6056 k = 0.6029-0.0594 0.4443 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2666 -7.2666 -7.2602 -7.2602 -5.1123 -5.1123 -5.0918 -5.0918 -5.0713 -5.0713 -0.8587 -0.8587 3.0935 3.0935 3.5495 3.5495 4.7912 4.7912 7.6477 7.6477 10.2472 10.2472 11.5065 11.5065 k = 0.5956-0.0552 0.4563 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2665 -7.2665 -7.2603 -7.2603 -5.1122 -5.1122 -5.0916 -5.0916 -5.0716 -5.0716 -0.8567 -0.8567 3.0988 3.0988 3.5569 3.5569 4.7445 4.7445 7.7095 7.7095 10.2541 10.2541 11.3942 11.3942 k = 0.5882-0.0509 0.4683 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2663 -7.2663 -7.2603 -7.2603 -5.1120 -5.1120 -5.0913 -5.0913 -5.0719 -5.0719 -0.8542 -0.8542 3.1055 3.1055 3.5665 3.5665 4.6881 4.6881 7.7849 7.7849 10.2628 10.2628 11.2767 11.2767 k = 0.5809-0.0467 0.4803 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2662 -7.2662 -7.2604 -7.2604 -5.1118 -5.1118 -5.0909 -5.0909 -5.0724 -5.0724 -0.8513 -0.8513 3.1135 3.1135 3.5780 3.5780 4.6240 4.6240 7.8716 7.8716 10.2729 10.2729 11.1587 11.1587 k = 0.5735-0.0425 0.4923 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2660 -7.2660 -7.2606 -7.2606 -5.1116 -5.1116 -5.0904 -5.0904 -5.0730 -5.0730 -0.8481 -0.8481 3.1228 3.1228 3.5916 3.5916 4.5543 4.5543 7.9670 7.9670 10.2838 10.2838 11.0440 11.0440 k = 0.5662-0.0382 0.5043 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2658 -7.2658 -7.2607 -7.2607 -5.1114 -5.1114 -5.0899 -5.0899 -5.0736 -5.0736 -0.8445 -0.8445 3.1332 3.1332 3.6071 3.6071 4.4809 4.4809 8.0685 8.0685 10.2944 10.2944 10.9360 10.9360 k = 0.5588-0.0340 0.5163 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2655 -7.2655 -7.2609 -7.2609 -5.1112 -5.1112 -5.0893 -5.0893 -5.0743 -5.0743 -0.8408 -0.8408 3.1445 3.1445 3.6243 3.6243 4.4057 4.4057 8.1736 8.1736 10.3025 10.3025 10.8389 10.8389 k = 0.5515-0.0297 0.5283 ( 8827 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2653 -7.2653 -7.2610 -7.2610 -5.1110 -5.1110 -5.0886 -5.0886 -5.0750 -5.0750 -0.8369 -0.8369 3.1564 3.1564 3.6432 3.6432 4.3304 4.3304 8.2792 8.2792 10.3039 10.3039 10.7592 10.7592 k = 0.5441-0.0255 0.5403 ( 8825 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2650 -7.2650 -7.2612 -7.2612 -5.1108 -5.1108 -5.0878 -5.0878 -5.0758 -5.0758 -0.8331 -0.8331 3.1688 3.1688 3.6634 3.6634 4.2567 4.2567 8.3825 8.3825 10.2933 10.2933 10.7046 10.7046 k = 0.5368-0.0212 0.5523 ( 8829 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2648 -7.2648 -7.2614 -7.2614 -5.1106 -5.1106 -5.0870 -5.0870 -5.0767 -5.0767 -0.8294 -0.8294 3.1811 3.1811 3.6844 3.6844 4.1866 4.1866 8.4797 8.4797 10.2669 10.2669 10.6818 10.6818 k = 0.5294-0.0170 0.5643 ( 8825 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2645 -7.2645 -7.2616 -7.2616 -5.1105 -5.1105 -5.0861 -5.0861 -5.0776 -5.0776 -0.8261 -0.8261 3.1930 3.1930 3.7056 3.7056 4.1220 4.1220 8.5672 8.5672 10.2287 10.2287 10.6901 10.6901 k = 0.5221-0.0127 0.5764 ( 8820 PWs) bands (ev): -41.3681 -41.3681 -40.9955 -40.9955 -40.9952 -40.9952 -7.2643 -7.2643 -7.2617 -7.2617 -5.1103 -5.1103 -5.0851 -5.0851 -5.0785 -5.0785 -0.8232 -0.8232 3.2036 3.2036 3.7256 3.7256 4.0657 4.0657 8.6407 8.6407 10.1879 10.1879 10.7240 10.7240 k = 0.5147-0.0085 0.5884 ( 8812 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9952 -40.9952 -7.2641 -7.2641 -7.2619 -7.2619 -5.1102 -5.1102 -5.0842 -5.0842 -5.0795 -5.0795 -0.8209 -0.8209 3.2124 3.2124 3.7425 3.7425 4.0212 4.0212 8.6960 8.6960 10.1535 10.1535 10.7781 10.7781 k = 0.5074-0.0042 0.6004 ( 8808 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0833 -5.0833 -5.0804 -5.0804 -0.8193 -0.8193 3.2182 3.2182 3.7534 3.7534 3.9927 3.9927 8.7301 8.7301 10.1313 10.1313 10.8490 10.8490 k = 0.5000-0.0000 0.6124 ( 8792 PWs) bands (ev): -41.3681 -41.3681 -40.9953 -40.9953 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0828 -5.0828 -5.0808 -5.0808 -0.8188 -0.8188 3.2204 3.2204 3.7568 3.7568 3.9831 3.9831 8.7414 8.7414 10.1239 10.1239 10.9191 10.9191 k = 0.5000-0.0000 0.6124 ( 8792 PWs) bands (ev): -41.3681 -41.3681 -40.9953 -40.9953 -40.9953 -40.9953 -7.2639 -7.2639 -7.2620 -7.2620 -5.1102 -5.1102 -5.0828 -5.0828 -5.0808 -5.0808 -0.8188 -0.8188 3.2204 3.2204 3.7568 3.7568 3.9831 3.9831 8.7414 8.7414 10.1239 10.1239 10.9191 10.9191 k = 0.5000 0.0085 0.6004 ( 8802 PWs) bands (ev): -41.3681 -41.3681 -40.9953 -40.9953 -40.9953 -40.9953 -7.2640 -7.2640 -7.2620 -7.2620 -5.1102 -5.1102 -5.0829 -5.0829 -5.0807 -5.0807 -0.8199 -0.8199 3.2183 3.2183 3.7498 3.7498 3.9980 3.9980 8.7402 8.7402 10.1146 10.1146 10.9250 10.9250 k = 0.5000 0.0170 0.5884 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2642 -7.2642 -7.2618 -7.2618 -5.1103 -5.1103 -5.0832 -5.0832 -5.0805 -5.0805 -0.8232 -0.8232 3.2118 3.2118 3.7348 3.7348 4.0370 4.0370 8.7363 8.7363 10.0879 10.0879 10.9388 10.9388 k = 0.5000 0.0255 0.5764 ( 8822 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2646 -7.2646 -7.2615 -7.2615 -5.1104 -5.1104 -5.0837 -5.0837 -5.0802 -5.0802 -0.8287 -0.8287 3.1999 3.1999 3.7216 3.7216 4.0911 4.0911 8.7301 8.7301 10.0472 10.0472 10.9555 10.9555 k = 0.5000 0.0340 0.5643 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2650 -7.2650 -7.2613 -7.2613 -5.1106 -5.1106 -5.0842 -5.0842 -5.0799 -5.0799 -0.8362 -0.8362 3.1818 3.1818 3.7168 3.7168 4.1546 4.1546 8.7214 8.7214 9.9960 9.9960 10.9750 10.9750 k = 0.5000 0.0425 0.5523 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2654 -7.2654 -7.2610 -7.2610 -5.1108 -5.1108 -5.0847 -5.0847 -5.0796 -5.0796 -0.8456 -0.8456 3.1571 3.1571 3.7235 3.7235 4.2244 4.2244 8.7107 8.7107 9.9374 9.9374 10.9977 10.9977 k = 0.5000 0.0509 0.5403 ( 8832 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2659 -7.2659 -7.2608 -7.2608 -5.1111 -5.1111 -5.0853 -5.0853 -5.0792 -5.0792 -0.8569 -0.8569 3.1264 3.1264 3.7426 3.7426 4.2989 4.2989 8.6979 8.6979 9.8738 9.8738 11.0234 11.0234 k = 0.5000 0.0594 0.5283 ( 8832 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2664 -7.2664 -7.2605 -7.2605 -5.1115 -5.1115 -5.0859 -5.0859 -5.0788 -5.0788 -0.8698 -0.8698 3.0908 3.0908 3.7738 3.7738 4.3771 4.3771 8.6834 8.6834 9.8069 9.8069 11.0512 11.0512 k = 0.5000 0.0679 0.5163 ( 8824 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2670 -7.2670 -7.2603 -7.2603 -5.1119 -5.1119 -5.0866 -5.0866 -5.0784 -5.0784 -0.8841 -0.8841 3.0516 3.0516 3.8160 3.8160 4.4586 4.4586 8.6674 8.6674 9.7376 9.7376 11.0799 11.0799 k = 0.5000 0.0764 0.5043 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2675 -7.2675 -7.2600 -7.2600 -5.1124 -5.1124 -5.0873 -5.0873 -5.0780 -5.0780 -0.8998 -0.8998 3.0102 3.0102 3.8681 3.8681 4.5428 4.5428 8.6502 8.6502 9.6670 9.6670 11.1075 11.1075 k = 0.5000 0.0849 0.4923 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2681 -7.2681 -7.2598 -7.2598 -5.1130 -5.1130 -5.0880 -5.0880 -5.0776 -5.0776 -0.9165 -0.9165 2.9675 2.9675 3.9290 3.9290 4.6294 4.6294 8.6318 8.6318 9.5953 9.5953 11.1315 11.1315 k = 0.5000 0.0934 0.4803 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9954 -40.9954 -40.9953 -40.9953 -7.2686 -7.2686 -7.2596 -7.2596 -5.1136 -5.1136 -5.0887 -5.0887 -5.0771 -5.0771 -0.9340 -0.9340 2.9244 2.9244 3.9978 3.9978 4.7182 4.7182 8.6127 8.6127 9.5230 9.5230 11.1480 11.1480 k = 0.5000 0.1019 0.4683 ( 8834 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2692 -7.2692 -7.2594 -7.2594 -5.1143 -5.1143 -5.0894 -5.0894 -5.0767 -5.0767 -0.9523 -0.9523 2.8814 2.8814 4.0739 4.0739 4.8090 4.8090 8.5930 8.5930 9.4503 9.4503 11.1521 11.1521 k = 0.5000 0.1104 0.4563 ( 8832 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2698 -7.2698 -7.2593 -7.2593 -5.1151 -5.1151 -5.0901 -5.0901 -5.0762 -5.0762 -0.9710 -0.9710 2.8392 2.8392 4.1563 4.1563 4.9018 4.9018 8.5728 8.5728 9.3774 9.3774 11.1373 11.1373 k = 0.5000 0.1189 0.4443 ( 8840 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2704 -7.2704 -7.2591 -7.2591 -5.1159 -5.1159 -5.0908 -5.0908 -5.0757 -5.0757 -0.9901 -0.9901 2.7979 2.7979 4.2447 4.2447 4.9962 4.9962 8.5524 8.5524 9.3043 9.3043 11.0973 11.0973 k = 0.5000 0.1274 0.4323 ( 8848 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2711 -7.2711 -7.2589 -7.2589 -5.1168 -5.1168 -5.0914 -5.0914 -5.0752 -5.0752 -1.0092 -1.0092 2.7578 2.7578 4.3385 4.3385 5.0922 5.0922 8.5319 8.5319 9.2311 9.2311 11.0277 11.0277 k = 0.5000 0.1358 0.4203 ( 8844 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2717 -7.2717 -7.2588 -7.2588 -5.1178 -5.1178 -5.0920 -5.0920 -5.0747 -5.0747 -1.0283 -1.0283 2.7192 2.7192 4.4371 4.4371 5.1897 5.1897 8.5114 8.5114 9.1578 9.1578 10.9285 10.9285 k = 0.5000 0.1443 0.4082 ( 8838 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2723 -7.2723 -7.2587 -7.2587 -5.1187 -5.1187 -5.0926 -5.0926 -5.0742 -5.0742 -1.0471 -1.0471 2.6822 2.6822 4.5400 4.5400 5.2886 5.2886 8.4910 8.4910 9.0845 9.0845 10.8035 10.8035 k = 0.5000 0.1528 0.3962 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2729 -7.2729 -7.2585 -7.2585 -5.1198 -5.1198 -5.0932 -5.0932 -5.0737 -5.0737 -1.0656 -1.0656 2.6469 2.6469 4.6468 4.6468 5.3887 5.3887 8.4708 8.4708 9.0113 9.0113 10.6588 10.6588 k = 0.5000 0.1613 0.3842 ( 8846 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9953 -40.9953 -7.2734 -7.2734 -7.2584 -7.2584 -5.1208 -5.1208 -5.0937 -5.0937 -5.0732 -5.0732 -1.0835 -1.0835 2.6134 2.6134 4.7568 4.7568 5.4900 5.4900 8.4507 8.4507 8.9382 8.9382 10.5003 10.5003 k = 0.5000 0.1698 0.3722 ( 8850 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2740 -7.2740 -7.2583 -7.2583 -5.1219 -5.1219 -5.0942 -5.0942 -5.0727 -5.0727 -1.1008 -1.1008 2.5818 2.5818 4.8694 4.8694 5.5922 5.5922 8.4308 8.4308 8.8653 8.8653 10.3328 10.3328 k = 0.5000 0.1783 0.3602 ( 8840 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2745 -7.2745 -7.2582 -7.2582 -5.1230 -5.1230 -5.0946 -5.0946 -5.0723 -5.0723 -1.1174 -1.1174 2.5522 2.5522 4.9840 4.9840 5.6954 5.6954 8.4108 8.4108 8.7929 8.7929 10.1601 10.1601 k = 0.5000 0.1868 0.3482 ( 8842 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2751 -7.2751 -7.2581 -7.2581 -5.1240 -5.1240 -5.0950 -5.0950 -5.0718 -5.0718 -1.1331 -1.1331 2.5247 2.5247 5.0998 5.0998 5.7994 5.7994 8.3907 8.3907 8.7214 8.7214 9.9849 9.9849 k = 0.5000 0.1953 0.3362 ( 8842 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2756 -7.2756 -7.2581 -7.2581 -5.1251 -5.1251 -5.0953 -5.0953 -5.0714 -5.0714 -1.1479 -1.1479 2.4992 2.4992 5.2160 5.2160 5.9040 5.9040 8.3699 8.3699 8.6513 8.6513 9.8097 9.8097 k = 0.5000 0.2038 0.3242 ( 8838 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2760 -7.2760 -7.2580 -7.2580 -5.1260 -5.1260 -5.0956 -5.0956 -5.0710 -5.0710 -1.1616 -1.1616 2.4758 2.4758 5.3314 5.3314 6.0091 6.0091 8.3477 8.3477 8.5834 8.5834 9.6363 9.6363 k = 0.5000 0.2123 0.3122 ( 8832 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2765 -7.2765 -7.2579 -7.2579 -5.1270 -5.1270 -5.0959 -5.0959 -5.0706 -5.0706 -1.1743 -1.1743 2.4545 2.4545 5.4448 5.4448 6.1144 6.1144 8.3232 8.3232 8.5190 8.5190 9.4668 9.4668 k = 0.5000 0.2208 0.3002 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2768 -7.2768 -7.2579 -7.2579 -5.1278 -5.1278 -5.0962 -5.0962 -5.0702 -5.0702 -1.1857 -1.1857 2.4354 2.4354 5.5548 5.5548 6.2194 6.2194 8.2948 8.2948 8.4597 8.4597 9.3033 9.3033 k = 0.5000 0.2292 0.2882 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2772 -7.2772 -7.2578 -7.2578 -5.1286 -5.1286 -5.0964 -5.0964 -5.0699 -5.0699 -1.1960 -1.1960 2.4185 2.4185 5.6596 5.6596 6.3237 6.3237 8.2611 8.2611 8.4068 8.4068 9.1485 9.1485 k = 0.5000 0.2377 0.2762 ( 8828 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2775 -7.2775 -7.2578 -7.2578 -5.1293 -5.1293 -5.0966 -5.0966 -5.0696 -5.0696 -1.2049 -1.2049 2.4038 2.4038 5.7573 5.7573 6.4261 6.4261 8.2220 8.2220 8.3602 8.3602 9.0057 9.0057 k = 0.5000 0.2462 0.2642 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2778 -7.2778 -7.2577 -7.2577 -5.1299 -5.1299 -5.0968 -5.0968 -5.0694 -5.0694 -1.2126 -1.2126 2.3914 2.3914 5.8458 5.8458 6.5250 6.5250 8.1800 8.1800 8.3172 8.3172 8.8793 8.8793 k = 0.5000 0.2547 0.2522 ( 8828 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2780 -7.2780 -7.2577 -7.2577 -5.1305 -5.1305 -5.0969 -5.0969 -5.0691 -5.0691 -1.2189 -1.2189 2.3812 2.3812 5.9227 5.9227 6.6177 6.6177 8.1388 8.1388 8.2744 8.2744 8.7739 8.7739 k = 0.5000 0.2632 0.2401 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2782 -7.2782 -7.2577 -7.2577 -5.1309 -5.1309 -5.0970 -5.0970 -5.0690 -5.0690 -1.2238 -1.2238 2.3733 2.3733 5.9856 5.9856 6.7001 6.7001 8.1020 8.1020 8.2308 8.2308 8.6935 8.6935 k = 0.5000 0.2717 0.2281 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2783 -7.2783 -7.2577 -7.2577 -5.1312 -5.1312 -5.0971 -5.0971 -5.0689 -5.0689 -1.2274 -1.2274 2.3676 2.3676 6.0325 6.0325 6.7666 6.7666 8.0725 8.0725 8.1902 8.1902 8.6390 8.6390 k = 0.5000 0.2802 0.2161 ( 8824 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2577 -7.2577 -5.1313 -5.1313 -5.0971 -5.0971 -5.0688 -5.0688 -1.2295 -1.2295 2.3642 2.3642 6.0615 6.0615 6.8106 6.8106 8.0531 8.0531 8.1606 8.1606 8.6084 8.6084 k = 0.5000 0.2887 0.2041 ( 8802 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2576 -7.2576 -5.1314 -5.1314 -5.0971 -5.0971 -5.0688 -5.0688 -1.2302 -1.2302 2.3630 2.3630 6.0713 6.0713 6.8261 6.8261 8.0463 8.0463 8.1498 8.1498 8.5985 8.5985 k = 0.5000 0.2887 0.2041 ( 8802 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2576 -7.2576 -5.1314 -5.1314 -5.0971 -5.0971 -5.0688 -5.0688 -1.2302 -1.2302 2.3630 2.3630 6.0713 6.0713 6.8261 6.8261 8.0463 8.0463 8.1498 8.1498 8.5985 8.5985 k = 0.4957 0.2862 0.2182 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2784 -7.2784 -7.2577 -7.2577 -5.1313 -5.1313 -5.0971 -5.0971 -5.0688 -5.0688 -1.2295 -1.2295 2.3642 2.3642 6.0612 6.0612 6.8102 6.8102 8.0533 8.0533 8.1610 8.1610 8.6087 8.6087 k = 0.4914 0.2837 0.2323 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2783 -7.2783 -7.2577 -7.2577 -5.1311 -5.1311 -5.0970 -5.0970 -5.0689 -5.0689 -1.2273 -1.2273 2.3677 2.3677 6.0313 6.0313 6.7649 6.7649 8.0729 8.0729 8.1918 8.1918 8.6403 8.6403 k = 0.4871 0.2812 0.2464 ( 8820 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2782 -7.2782 -7.2577 -7.2577 -5.1308 -5.1308 -5.0970 -5.0970 -5.0690 -5.0690 -1.2236 -1.2236 2.3736 2.3736 5.9830 5.9830 6.6968 6.6968 8.0998 8.0998 8.2371 8.2371 8.6959 8.6959 k = 0.4828 0.2787 0.2604 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2780 -7.2780 -7.2577 -7.2577 -5.1304 -5.1304 -5.0969 -5.0969 -5.0692 -5.0692 -1.2185 -1.2185 2.3818 2.3818 5.9180 5.9180 6.6131 6.6131 8.1262 8.1262 8.2946 8.2946 8.7766 8.7766 k = 0.4784 0.2762 0.2745 ( 8830 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2778 -7.2778 -7.2577 -7.2577 -5.1299 -5.1299 -5.0967 -5.0967 -5.0694 -5.0694 -1.2120 -1.2120 2.3923 2.3923 5.8384 5.8384 6.5202 6.5202 8.1450 8.1450 8.3654 8.3654 8.8799 8.8799 k = 0.4741 0.2737 0.2886 ( 8826 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2775 -7.2775 -7.2578 -7.2578 -5.1293 -5.1293 -5.0966 -5.0966 -5.0696 -5.0696 -1.2042 -1.2042 2.4051 2.4051 5.7464 5.7464 6.4228 6.4228 8.1536 8.1536 8.4498 8.4498 9.0010 9.0010 k = 0.4698 0.2713 0.3027 ( 8830 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2772 -7.2772 -7.2578 -7.2578 -5.1285 -5.1285 -5.0964 -5.0964 -5.0699 -5.0699 -1.1949 -1.1949 2.4202 2.4202 5.6440 5.6440 6.3241 6.3241 8.1529 8.1529 8.5466 8.5466 9.1349 9.1349 k = 0.4655 0.2688 0.3167 ( 8827 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2768 -7.2768 -7.2579 -7.2579 -5.1277 -5.1277 -5.0962 -5.0962 -5.0702 -5.0702 -1.1844 -1.1844 2.4376 2.4376 5.5334 5.5334 6.2261 6.2261 8.1450 8.1450 8.6537 8.6537 9.2770 9.2770 k = 0.4612 0.2663 0.3308 ( 8822 PWs) bands (ev): -41.3683 -41.3683 -40.9954 -40.9954 -40.9952 -40.9952 -7.2764 -7.2764 -7.2579 -7.2579 -5.1268 -5.1268 -5.0959 -5.0959 -5.0706 -5.0706 -1.1726 -1.1726 2.4573 2.4573 5.4164 5.4164 6.1300 6.1300 8.1317 8.1317 8.7695 8.7695 9.4240 9.4240 k = 0.4569 0.2638 0.3449 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2760 -7.2760 -7.2580 -7.2580 -5.1259 -5.1259 -5.0956 -5.0956 -5.0710 -5.0710 -1.1596 -1.1596 2.4792 2.4792 5.2947 5.2947 6.0365 6.0365 8.1142 8.1142 8.8926 8.8926 9.5731 9.5731 k = 0.4526 0.2613 0.3590 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2755 -7.2755 -7.2581 -7.2581 -5.1249 -5.1249 -5.0953 -5.0953 -5.0714 -5.0714 -1.1455 -1.1455 2.5033 2.5033 5.1699 5.1699 5.9459 5.9459 8.0935 8.0935 9.0219 9.0219 9.7219 9.7219 k = 0.4483 0.2588 0.3731 ( 8827 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2750 -7.2750 -7.2581 -7.2581 -5.1239 -5.1239 -5.0949 -5.0949 -5.0718 -5.0718 -1.1304 -1.1304 2.5296 2.5296 5.0434 5.0434 5.8584 5.8584 8.0703 8.0703 9.1566 9.1566 9.8684 9.8684 k = 0.4440 0.2563 0.3871 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2744 -7.2744 -7.2582 -7.2582 -5.1228 -5.1228 -5.0945 -5.0945 -5.0723 -5.0723 -1.1143 -1.1143 2.5579 2.5579 4.9164 4.9164 5.7739 5.7739 8.0451 8.0451 9.2960 9.2960 10.0104 10.0104 k = 0.4397 0.2538 0.4012 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2739 -7.2739 -7.2583 -7.2583 -5.1217 -5.1217 -5.0941 -5.0941 -5.0727 -5.0727 -1.0973 -1.0973 2.5884 2.5884 4.7899 4.7899 5.6926 5.6926 8.0184 8.0184 9.4397 9.4397 10.1460 10.1460 k = 0.4353 0.2513 0.4153 ( 8819 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2733 -7.2733 -7.2584 -7.2584 -5.1207 -5.1207 -5.0937 -5.0937 -5.0731 -5.0731 -1.0797 -1.0797 2.6208 2.6208 4.6647 4.6647 5.6143 5.6143 7.9903 7.9903 9.5871 9.5871 10.2729 10.2729 k = 0.4310 0.2489 0.4294 ( 8822 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2728 -7.2728 -7.2585 -7.2585 -5.1197 -5.1197 -5.0932 -5.0932 -5.0735 -5.0735 -1.0615 -1.0615 2.6552 2.6552 4.5416 4.5416 5.5392 5.5392 7.9613 7.9613 9.7378 9.7378 10.3885 10.3885 k = 0.4267 0.2464 0.4434 ( 8824 PWs) bands (ev): -41.3682 -41.3682 -40.9954 -40.9954 -40.9952 -40.9952 -7.2722 -7.2722 -7.2586 -7.2586 -5.1187 -5.1187 -5.0927 -5.0927 -5.0739 -5.0739 -1.0428 -1.0428 2.6913 2.6913 4.4213 4.4213 5.4671 5.4671 7.9315 7.9315 9.8914 9.8914 10.4898 10.4898 k = 0.4224 0.2439 0.4575 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2716 -7.2716 -7.2588 -7.2588 -5.1178 -5.1178 -5.0923 -5.0923 -5.0742 -5.0742 -1.0238 -1.0238 2.7292 2.7292 4.3046 4.3046 5.3982 5.3982 7.9012 7.9012 10.0473 10.0473 10.5733 10.5733 k = 0.4181 0.2414 0.4716 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2710 -7.2710 -7.2589 -7.2589 -5.1169 -5.1169 -5.0918 -5.0918 -5.0745 -5.0745 -1.0048 -1.0048 2.7685 2.7685 4.1921 4.1921 5.3324 5.3324 7.8704 7.8704 10.2047 10.2047 10.6361 10.6361 k = 0.4138 0.2389 0.4857 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9952 -40.9952 -7.2704 -7.2704 -7.2590 -7.2590 -5.1161 -5.1161 -5.0914 -5.0914 -5.0746 -5.0746 -0.9859 -0.9859 2.8091 2.8091 4.0843 4.0843 5.2698 5.2698 7.8393 7.8393 10.3615 10.3615 10.6770 10.6770 k = 0.4095 0.2364 0.4998 ( 8827 PWs) bands (ev): -41.3682 -41.3682 -40.9955 -40.9955 -40.9951 -40.9951 -7.2699 -7.2699 -7.2591 -7.2591 -5.1154 -5.1154 -5.0911 -5.0911 -5.0746 -5.0746 -0.9673 -0.9673 2.8507 2.8507 3.9822 3.9822 5.2104 5.2104 7.8081 7.8081 10.5100 10.5100 10.7026 10.7026 k = 0.4052 0.2339 0.5138 ( 8825 PWs) bands (ev): -41.3682 -41.3682 -40.9956 -40.9956 -40.9951 -40.9951 -7.2694 -7.2694 -7.2593 -7.2593 -5.1147 -5.1147 -5.0909 -5.0909 -5.0745 -5.0745 -0.9492 -0.9492 2.8927 2.8927 3.8865 3.8865 5.1543 5.1543 7.7768 7.7768 10.6062 10.6062 10.7583 10.7583 k = 0.4009 0.2314 0.5279 ( 8821 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2689 -7.2689 -7.2594 -7.2594 -5.1142 -5.1142 -5.0908 -5.0908 -5.0743 -5.0743 -0.9320 -0.9320 2.9346 2.9346 3.7982 3.7982 5.1014 5.1014 7.7456 7.7456 10.6058 10.6058 10.8913 10.8913 k = 0.3966 0.2289 0.5420 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9956 -40.9956 -40.9951 -40.9951 -7.2684 -7.2684 -7.2595 -7.2595 -5.1137 -5.1137 -5.0907 -5.0907 -5.0740 -5.0740 -0.9159 -0.9159 2.9752 2.9752 3.7189 3.7189 5.0519 5.0519 7.7145 7.7145 10.5672 10.5672 11.0469 11.0469 k = 0.3922 0.2265 0.5561 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2680 -7.2680 -7.2597 -7.2597 -5.1133 -5.1133 -5.0908 -5.0908 -5.0735 -5.0735 -0.9011 -0.9011 3.0131 3.0131 3.6502 3.6502 5.0057 5.0057 7.6836 7.6836 10.5130 10.5130 11.2043 11.2043 k = 0.3879 0.2240 0.5701 ( 8823 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2676 -7.2676 -7.2598 -7.2598 -5.1130 -5.1130 -5.0910 -5.0910 -5.0729 -5.0729 -0.8880 -0.8880 3.0459 3.0459 3.5950 3.5950 4.9629 4.9629 7.6530 7.6530 10.4501 10.4501 11.3570 11.3570 k = 0.3836 0.2215 0.5842 ( 8821 PWs) bands (ev): -41.3681 -41.3681 -40.9957 -40.9957 -40.9950 -40.9950 -7.2672 -7.2672 -7.2599 -7.2599 -5.1128 -5.1128 -5.0913 -5.0913 -5.0723 -5.0723 -0.8768 -0.8768 3.0706 3.0706 3.5564 3.5564 4.9235 4.9235 7.6228 7.6228 10.3819 10.3819 11.4979 11.4979 k = 0.3793 0.2190 0.5983 ( 8831 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2670 -7.2670 -7.2600 -7.2600 -5.1126 -5.1126 -5.0917 -5.0917 -5.0716 -5.0716 -0.8678 -0.8678 3.0845 3.0845 3.5377 3.5377 4.8876 4.8876 7.5930 7.5930 10.3108 10.3108 11.6175 11.6175 k = 0.3750 0.2165 0.6124 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.6250-0.0722 0.4082 ( 8834 PWs) bands (ev): -41.3681 -41.3681 -40.9958 -40.9958 -40.9949 -40.9949 -7.2667 -7.2667 -7.2601 -7.2601 -5.1125 -5.1125 -5.0921 -5.0921 -5.0709 -5.0709 -0.8612 -0.8612 3.0866 3.0866 3.5398 3.5398 4.8553 4.8553 7.5637 7.5637 10.2382 10.2382 11.7055 11.7055 k = 0.6176-0.0849 0.4082 ( 8842 PWs) bands (ev): -41.3681 -41.3681 -40.9959 -40.9959 -40.9948 -40.9948 -7.2664 -7.2664 -7.2603 -7.2603 -5.1124 -5.1124 -5.0929 -5.0929 -5.0696 -5.0696 -0.8532 -0.8532 3.0786 3.0786 3.5663 3.5663 4.8049 4.8049 7.5131 7.5131 10.1141 10.1141 11.8242 11.8242 k = 0.6103-0.0976 0.4082 ( 8830 PWs) bands (ev): -41.3681 -41.3681 -40.9960 -40.9960 -40.9947 -40.9947 -7.2661 -7.2661 -7.2604 -7.2604 -5.1124 -5.1124 -5.0938 -5.0938 -5.0684 -5.0684 -0.8466 -0.8466 3.0662 3.0662 3.6030 3.6030 4.7579 4.7579 7.4601 7.4601 9.9922 9.9922 11.9415 11.9415 k = 0.6029-0.1104 0.4082 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9960 -40.9960 -40.9947 -40.9947 -7.2658 -7.2658 -7.2606 -7.2606 -5.1124 -5.1124 -5.0946 -5.0946 -5.0672 -5.0672 -0.8413 -0.8413 3.0508 3.0508 3.6480 3.6480 4.7144 4.7144 7.4046 7.4046 9.8745 9.8745 12.0571 12.0571 k = 0.5956-0.1231 0.4082 ( 8826 PWs) bands (ev): -41.3681 -41.3681 -40.9961 -40.9961 -40.9946 -40.9946 -7.2655 -7.2655 -7.2608 -7.2608 -5.1124 -5.1124 -5.0953 -5.0953 -5.0660 -5.0660 -0.8371 -0.8371 3.0337 3.0337 3.6993 3.6993 4.6747 4.6747 7.3466 7.3466 9.7626 9.7626 12.1703 12.1703 k = 0.5882-0.1358 0.4082 ( 8828 PWs) bands (ev): -41.3681 -41.3681 -40.9962 -40.9962 -40.9946 -40.9946 -7.2653 -7.2653 -7.2609 -7.2609 -5.1125 -5.1125 -5.0961 -5.0961 -5.0649 -5.0649 -0.8339 -0.8339 3.0158 3.0158 3.7550 3.7550 4.6390 4.6390 7.2863 7.2863 9.6574 9.6574 12.2807 12.2807 k = 0.5809-0.1486 0.4082 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9962 -40.9962 -40.9945 -40.9945 -7.2651 -7.2651 -7.2611 -7.2611 -5.1126 -5.1126 -5.0968 -5.0968 -5.0638 -5.0638 -0.8315 -0.8315 2.9979 2.9979 3.8132 3.8132 4.6074 4.6074 7.2239 7.2239 9.5600 9.5600 12.3876 12.3876 k = 0.5735-0.1613 0.4082 ( 8832 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2649 -7.2649 -7.2612 -7.2612 -5.1128 -5.1128 -5.0974 -5.0974 -5.0628 -5.0628 -0.8299 -0.8299 2.9807 2.9807 3.8722 3.8722 4.5805 4.5805 7.1601 7.1601 9.4708 9.4708 12.4904 12.4904 k = 0.5662-0.1741 0.4082 ( 8836 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2648 -7.2648 -7.2613 -7.2613 -5.1130 -5.1130 -5.0979 -5.0979 -5.0619 -5.0619 -0.8288 -0.8288 2.9644 2.9644 3.9302 3.9302 4.5587 4.5587 7.0955 7.0955 9.3903 9.3903 12.5883 12.5883 k = 0.5588-0.1868 0.4082 ( 8832 PWs) bands (ev): -41.3681 -41.3681 -40.9963 -40.9963 -40.9944 -40.9944 -7.2647 -7.2647 -7.2614 -7.2614 -5.1132 -5.1132 -5.0984 -5.0984 -5.0610 -5.0610 -0.8281 -0.8281 2.9493 2.9493 3.9853 3.9853 4.5426 4.5426 7.0311 7.0311 9.3187 9.3187 12.6806 12.6806 k = 0.5515-0.1995 0.4082 ( 8838 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9943 -40.9943 -7.2646 -7.2646 -7.2614 -7.2614 -5.1134 -5.1134 -5.0988 -5.0988 -5.0603 -5.0603 -0.8278 -0.8278 2.9357 2.9357 4.0354 4.0354 4.5326 4.5326 6.9682 6.9682 9.2561 9.2561 12.7661 12.7661 k = 0.5441-0.2123 0.4082 ( 8846 PWs) bands (ev): -41.3681 -41.3681 -40.9964 -40.9964 -40.9943 -40.9943 -7.2646 -7.2646 -7.2615 -7.2615 -5.1136 -5.1136 -5.0991 -5.0991 -5.0596 -5.0596 -0.8277 -0.8277 2.9237 2.9237 4.0788 4.0788 4.5291 4.5291 6.9083 6.9083 9.2023 9.2023 12.8439 12.8439 k = 0.5368-0.2250 0.4082 ( 8854 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9943 -40.9943 -7.2646 -7.2646 -7.2615 -7.2615 -5.1138 -5.1138 -5.0994 -5.0994 -5.0590 -5.0590 -0.8278 -0.8278 2.9134 2.9134 4.1140 4.1140 4.5319 4.5319 6.8530 6.8530 9.1572 9.1572 12.9127 12.9127 k = 0.5294-0.2377 0.4082 ( 8854 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9943 -40.9943 -7.2646 -7.2646 -7.2615 -7.2615 -5.1140 -5.1140 -5.0996 -5.0996 -5.0586 -5.0586 -0.8280 -0.8280 2.9049 2.9049 4.1407 4.1407 4.5397 4.5397 6.8042 6.8042 9.1207 9.1207 12.9713 12.9713 k = 0.5221-0.2505 0.4082 ( 8862 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1142 -5.1142 -5.0998 -5.0998 -5.0582 -5.0582 -0.8282 -0.8282 2.8983 2.8983 4.1593 4.1593 4.5502 4.5502 6.7637 6.7637 9.0926 9.0926 13.0185 13.0185 k = 0.5147-0.2632 0.4082 ( 8876 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1143 -5.1143 -5.0999 -5.0999 -5.0579 -5.0579 -0.8284 -0.8284 2.8935 2.8935 4.1711 4.1711 4.5605 4.5605 6.7333 6.7333 9.0726 9.0726 13.0531 13.0531 k = 0.5074-0.2759 0.4082 ( 8892 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.0999 -5.0999 -5.0578 -5.0578 -0.8285 -0.8285 2.8906 2.8906 4.1776 4.1776 4.5679 4.5679 6.7145 6.7145 9.0607 9.0607 13.0743 13.0743 k = 0.5000-0.2887 0.4082 ( 8904 PWs) bands (ev): -41.3681 -41.3681 -40.9965 -40.9965 -40.9942 -40.9942 -7.2646 -7.2646 -7.2615 -7.2615 -5.1144 -5.1144 -5.1000 -5.1000 -5.0577 -5.0577 -0.8285 -0.8285 2.8896 2.8896 4.1796 4.1796 4.5706 4.5706 6.7081 6.7081 9.0568 9.0568 13.0814 13.0814 Writing output data file Li3Tl.save init_run : 0.19s CPU 0.30s WALL ( 1 calls) electrons : 113.45s CPU 114.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 113.45s CPU 114.96s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 316 calls) cegterg : 98.80s CPU 99.71s WALL ( 363 calls) Called by sum_band: Called by *egterg: h_psi : 78.70s CPU 79.55s WALL ( 6116 calls) s_psi : 1.74s CPU 1.69s WALL ( 6116 calls) g_psi : 0.24s CPU 0.24s WALL ( 5437 calls) cdiaghg : 19.52s CPU 19.59s WALL ( 5753 calls) cegterg:over : 3.56s CPU 3.60s WALL ( 5437 calls) cegterg:upda : 3.84s CPU 3.99s WALL ( 5437 calls) cegterg:last : 1.90s CPU 1.96s WALL ( 1021 calls) cdiaghg:chol : 1.24s CPU 1.19s WALL ( 5753 calls) cdiaghg:inve : 0.52s CPU 0.44s WALL ( 5753 calls) cdiaghg:para : 1.22s CPU 1.21s WALL ( 11506 calls) Called by h_psi: h_psi:vloc : 74.00s CPU 74.87s WALL ( 6116 calls) h_psi:vnl : 4.47s CPU 4.46s WALL ( 6116 calls) add_vuspsi : 2.02s CPU 2.06s WALL ( 6116 calls) General routines calbec : 2.41s CPU 2.39s WALL ( 6116 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 70.21s CPU 70.96s WALL ( 406632 calls) davcio : 0.19s CPU 0.23s WALL ( 632 calls) Parallel routines fft_scatter : 22.72s CPU 22.82s WALL ( 406647 calls) PWSCF : 2m 8.49s CPU 2m21.86s WALL This run was terminated on: 20:21: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=