Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:58 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: ./RbCl.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 38 26 7 929 544 85 Max 39 27 8 933 564 90 Sum 1369 955 283 33487 19891 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.7497 a.u. unit-cell volume = 473.6554 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.749687 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031250 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031250 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031250 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031250 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031250 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031250 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031250 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031250 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031250 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031250 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031250 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031250 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031250 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031250 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031250 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031250 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031250 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031250 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031250 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031250 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031250 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031250 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031250 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031250 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031250 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031250 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031250 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031250 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031250 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031250 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031250 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031250 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031250 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031250 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031250 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031250 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031250 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031250 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031250 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031250 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031250 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031250 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031250 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031250 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031250 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031250 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031250 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031250 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031250 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031250 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031250 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031250 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031250 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031250 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031250 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031250 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031250 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031250 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031250 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031250 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031250 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031250 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031250 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031250 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031250 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031250 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031250 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031250 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031250 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031250 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031250 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031250 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031250 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031250 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031250 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031250 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031250 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031250 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031250 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031250 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031250 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031250 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031250 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031250 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031250 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031250 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031250 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031250 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031250 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031250 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031250 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031250 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031250 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031250 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031250 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031250 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031250 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031250 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031250 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031250 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031250 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031250 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031250 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031250 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031250 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031250 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031250 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031250 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031250 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031250 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031250 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031250 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031250 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031250 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031250 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031250 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031250 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031250 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031250 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031250 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031250 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031250 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031250 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031250 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031250 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031250 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031250 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0031250 k( 147) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0031250 k( 148) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0031250 k( 149) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0031250 k( 150) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0031250 k( 151) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0031250 k( 152) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0031250 k( 153) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0031250 k( 154) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0031250 k( 155) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0031250 k( 156) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0031250 k( 157) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0031250 k( 158) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0031250 k( 159) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0031250 k( 160) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0031250 k( 161) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0031250 k( 162) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0031250 k( 163) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0031250 k( 164) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0031250 k( 165) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0031250 k( 166) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0031250 k( 167) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0031250 k( 168) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0031250 k( 169) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0031250 k( 170) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0031250 k( 171) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0031250 k( 172) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0031250 k( 173) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0031250 k( 174) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0031250 k( 175) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0031250 k( 176) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0031250 k( 177) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0031250 k( 178) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0031250 k( 179) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0031250 k( 180) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0031250 k( 181) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0031250 k( 182) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0031250 k( 183) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0031250 k( 184) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0031250 k( 185) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0031250 k( 186) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0031250 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 188) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 189) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0031250 k( 190) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0031250 k( 191) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0031250 k( 192) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0031250 k( 193) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0031250 k( 194) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0031250 k( 195) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0031250 k( 196) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0031250 k( 197) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0031250 k( 198) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0031250 k( 199) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0031250 k( 200) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0031250 k( 201) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0031250 k( 202) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0031250 k( 203) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0031250 k( 204) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0031250 k( 205) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0031250 k( 206) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0031250 k( 207) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0031250 k( 208) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0031250 k( 209) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0031250 k( 210) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0031250 k( 211) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0031250 k( 212) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0031250 k( 213) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0031250 k( 214) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0031250 k( 215) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0031250 k( 216) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0031250 k( 217) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0031250 k( 218) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 219) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 220) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031250 k( 221) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031250 k( 222) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031250 k( 223) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031250 k( 224) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031250 k( 225) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031250 k( 226) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031250 k( 227) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031250 k( 228) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031250 k( 229) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031250 k( 230) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031250 k( 231) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031250 k( 232) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031250 k( 233) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031250 k( 234) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031250 k( 235) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031250 k( 236) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 237) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 238) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031250 k( 239) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031250 k( 240) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031250 k( 241) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031250 k( 242) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031250 k( 243) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031250 k( 244) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031250 k( 245) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031250 k( 246) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031250 k( 247) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031250 k( 248) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031250 k( 249) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031250 k( 250) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031250 k( 251) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031250 k( 252) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031250 k( 253) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031250 k( 254) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031250 k( 255) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031250 k( 256) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031250 k( 257) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031250 k( 258) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031250 k( 259) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031250 k( 260) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031250 k( 261) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031250 k( 262) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031250 k( 263) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031250 k( 264) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031250 k( 265) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031250 k( 266) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031250 k( 267) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031250 k( 268) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031250 k( 269) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031250 k( 270) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 273) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0031250 k( 274) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0031250 k( 275) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0031250 k( 276) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0031250 k( 277) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0031250 k( 278) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0031250 k( 279) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0031250 k( 280) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0031250 k( 281) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0031250 k( 282) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0031250 k( 283) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0031250 k( 284) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0031250 k( 285) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0031250 k( 286) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0031250 k( 287) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0031250 k( 288) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0031250 k( 289) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0031250 k( 290) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0031250 k( 291) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0031250 k( 292) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0031250 k( 293) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0031250 k( 294) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0031250 k( 295) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0031250 k( 296) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0031250 k( 297) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0031250 k( 298) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0031250 k( 299) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0031250 k( 300) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0031250 k( 301) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0031250 k( 302) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 303) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 304) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031250 k( 305) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031250 k( 306) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031250 k( 307) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031250 k( 308) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031250 k( 309) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031250 k( 310) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031250 k( 311) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031250 k( 312) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031250 k( 313) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031250 k( 314) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031250 k( 315) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031250 k( 316) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031250 k( 317) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031250 k( 318) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031250 k( 319) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031250 k( 320) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031250 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031250 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031250 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031250 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0031250 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031250 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031250 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031250 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031250 k( 19) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0031250 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031250 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031250 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031250 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031250 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031250 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031250 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031250 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031250 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031250 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031250 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031250 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031250 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031250 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031250 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031250 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031250 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031250 k( 37) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0031250 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031250 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031250 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031250 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031250 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031250 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031250 k( 44) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0031250 k( 45) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0031250 k( 46) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0031250 k( 47) = ( 0.4791667 -0.0000000 0.4791667), wk = 0.0031250 k( 48) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0031250 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031250 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031250 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031250 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031250 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031250 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031250 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031250 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031250 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031250 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031250 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031250 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031250 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031250 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031250 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031250 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031250 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031250 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031250 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031250 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031250 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031250 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031250 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031250 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031250 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031250 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031250 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031250 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031250 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031250 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031250 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031250 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031250 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031250 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558823), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058823), wk = 0.0031250 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031250 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031250 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031250 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031250 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031250 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031250 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031250 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031250 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031250 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031250 k( 141) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0031250 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031250 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031250 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031250 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031250 k( 149) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031250 k( 150) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031250 k( 151) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031250 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031250 k( 153) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031250 k( 154) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031250 k( 155) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031250 k( 156) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031250 k( 157) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031250 k( 158) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031250 k( 159) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031250 k( 160) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031250 k( 161) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031250 k( 162) = ( 0.2023810 0.2023810 0.2023809), wk = 0.0031250 k( 163) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031250 k( 164) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031250 k( 165) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031250 k( 166) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031250 k( 167) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031250 k( 168) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031250 k( 169) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031250 k( 170) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0031250 k( 171) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031250 k( 172) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031250 k( 173) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031250 k( 174) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031250 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031250 k( 176) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031250 k( 177) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031250 k( 178) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031250 k( 179) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031250 k( 180) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031250 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031250 k( 182) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031250 k( 183) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0031250 k( 184) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031250 k( 185) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031250 k( 186) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031250 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0031250 k( 190) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0031250 k( 191) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0031250 k( 192) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0031250 k( 193) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0031250 k( 194) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0031250 k( 195) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0031250 k( 196) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0031250 k( 197) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0031250 k( 198) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0031250 k( 199) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0031250 k( 200) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0031250 k( 201) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0031250 k( 202) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0031250 k( 203) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0031250 k( 204) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0031250 k( 205) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0031250 k( 206) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0031250 k( 207) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0031250 k( 208) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0031250 k( 209) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0031250 k( 210) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0031250 k( 211) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0031250 k( 212) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0031250 k( 213) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0031250 k( 214) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0031250 k( 215) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0031250 k( 216) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0031250 k( 217) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0031250 k( 218) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 219) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 220) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031250 k( 221) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031250 k( 222) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031250 k( 223) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031250 k( 224) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031250 k( 225) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031250 k( 226) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031250 k( 227) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031250 k( 228) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031250 k( 229) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031250 k( 230) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031250 k( 231) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031250 k( 232) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031250 k( 233) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031250 k( 234) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031250 k( 235) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031250 k( 236) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 237) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 238) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031250 k( 239) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031250 k( 240) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031250 k( 241) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031250 k( 242) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031250 k( 243) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031250 k( 244) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031250 k( 245) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031250 k( 246) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031250 k( 247) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031250 k( 248) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031250 k( 249) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031250 k( 250) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031250 k( 251) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031250 k( 252) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031250 k( 253) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031250 k( 254) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031250 k( 255) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031250 k( 256) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031250 k( 257) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031250 k( 258) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031250 k( 259) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031250 k( 260) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031250 k( 266) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031250 k( 267) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031250 k( 268) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031250 k( 269) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031250 k( 270) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031250 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0031250 k( 274) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0031250 k( 275) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0031250 k( 276) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0031250 k( 277) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0031250 k( 278) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0031250 k( 279) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0031250 k( 280) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0031250 k( 281) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0031250 k( 282) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0031250 k( 283) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0031250 k( 284) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0031250 k( 285) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0031250 k( 286) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0031250 k( 287) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0031250 k( 288) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0031250 k( 289) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0031250 k( 290) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0031250 k( 291) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0031250 k( 292) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0031250 k( 293) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0031250 k( 294) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0031250 k( 295) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0031250 k( 296) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0031250 k( 297) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0031250 k( 298) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0031250 k( 299) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0031250 k( 300) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0031250 k( 301) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0031250 k( 302) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 303) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 304) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031250 k( 305) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031250 k( 306) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031250 k( 307) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031250 k( 308) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031250 k( 309) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031250 k( 310) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031250 k( 311) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031250 k( 312) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031250 k( 313) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031250 k( 314) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031250 k( 315) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031250 k( 316) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031250 k( 317) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031250 k( 318) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031250 k( 319) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031250 k( 320) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 Dense grid: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 146, 24) NL pseudopotentials 0.08 Mb ( 73, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 146, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./RbCl.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.1 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.4 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.2 secs Computing kpt #: 26 total cpu time spent up to now is 6.4 secs Computing kpt #: 27 total cpu time spent up to now is 6.6 secs Computing kpt #: 28 total cpu time spent up to now is 6.8 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.3 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.8 secs Computing kpt #: 34 total cpu time spent up to now is 8.0 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.3 secs Computing kpt #: 37 total cpu time spent up to now is 8.5 secs Computing kpt #: 38 total cpu time spent up to now is 8.7 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.6 secs Computing kpt #: 44 total cpu time spent up to now is 9.7 secs Computing kpt #: 45 total cpu time spent up to now is 9.9 secs Computing kpt #: 46 total cpu time spent up to now is 10.1 secs Computing kpt #: 47 total cpu time spent up to now is 10.3 secs Computing kpt #: 48 total cpu time spent up to now is 10.5 secs Computing kpt #: 49 total cpu time spent up to now is 10.7 secs Computing kpt #: 50 total cpu time spent up to now is 10.8 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.4 secs Computing kpt #: 54 total cpu time spent up to now is 11.6 secs Computing kpt #: 55 total cpu time spent up to now is 11.8 secs Computing kpt #: 56 total cpu time spent up to now is 11.9 secs Computing kpt #: 57 total cpu time spent up to now is 12.1 secs Computing kpt #: 58 total cpu time spent up to now is 12.4 secs Computing kpt #: 59 total cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.7 secs Computing kpt #: 61 total cpu time spent up to now is 12.9 secs Computing kpt #: 62 total cpu time spent up to now is 13.0 secs Computing kpt #: 63 total cpu time spent up to now is 13.2 secs Computing kpt #: 64 total cpu time spent up to now is 13.3 secs Computing kpt #: 65 total cpu time spent up to now is 13.5 secs Computing kpt #: 66 total cpu time spent up to now is 13.6 secs Computing kpt #: 67 total cpu time spent up to now is 13.8 secs Computing kpt #: 68 total cpu time spent up to now is 13.9 secs Computing kpt #: 69 total cpu time spent up to now is 14.1 secs Computing kpt #: 70 total cpu time spent up to now is 14.2 secs Computing kpt #: 71 total cpu time spent up to now is 14.3 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 14.6 secs Computing kpt #: 74 total cpu time spent up to now is 14.7 secs Computing kpt #: 75 total cpu time spent up to now is 14.9 secs Computing kpt #: 76 total cpu time spent up to now is 15.0 secs Computing kpt #: 77 total cpu time spent up to now is 15.1 secs Computing kpt #: 78 total cpu time spent up to now is 15.3 secs Computing kpt #: 79 total cpu time spent up to now is 15.4 secs Computing kpt #: 80 total cpu time spent up to now is 15.5 secs Computing kpt #: 81 total cpu time spent up to now is 15.7 secs Computing kpt #: 82 total cpu time spent up to now is 15.8 secs Computing kpt #: 83 total cpu time spent up to now is 15.9 secs Computing kpt #: 84 total cpu time spent up to now is 16.1 secs Computing kpt #: 85 total cpu time spent up to now is 16.2 secs Computing kpt #: 86 total cpu time spent up to now is 16.4 secs Computing kpt #: 87 total cpu time spent up to now is 16.5 secs Computing kpt #: 88 total cpu time spent up to now is 16.7 secs Computing kpt #: 89 total cpu time spent up to now is 16.8 secs Computing kpt #: 90 total cpu time spent up to now is 17.0 secs Computing kpt #: 91 total cpu time spent up to now is 17.1 secs Computing kpt #: 92 total cpu time spent up to now is 17.3 secs Computing kpt #: 93 total cpu time spent up to now is 17.4 secs Computing kpt #: 94 total cpu time spent up to now is 17.6 secs Computing kpt #: 95 total cpu time spent up to now is 17.7 secs Computing kpt #: 96 total cpu time spent up to now is 17.8 secs Computing kpt #: 97 total cpu time spent up to now is 18.0 secs Computing kpt #: 98 total cpu time spent up to now is 18.1 secs Computing kpt #: 99 total cpu time spent up to now is 18.3 secs Computing kpt #: 100 total cpu time spent up to now is 18.4 secs Computing kpt #: 101 total cpu time spent up to now is 18.6 secs Computing kpt #: 102 total cpu time spent up to now is 18.7 secs Computing kpt #: 103 total cpu time spent up to now is 18.9 secs Computing kpt #: 104 total cpu time spent up to now is 19.1 secs Computing kpt #: 105 total cpu time spent up to now is 19.3 secs Computing kpt #: 106 total cpu time spent up to now is 19.4 secs Computing kpt #: 107 total cpu time spent up to now is 19.6 secs Computing kpt #: 108 total cpu time spent up to now is 19.7 secs Computing kpt #: 109 total cpu time spent up to now is 19.9 secs Computing kpt #: 110 total cpu time spent up to now is 20.1 secs Computing kpt #: 111 total cpu time spent up to now is 20.2 secs Computing kpt #: 112 total cpu time spent up to now is 20.4 secs Computing kpt #: 113 total cpu time spent up to now is 20.5 secs Computing kpt #: 114 total cpu time spent up to now is 20.7 secs Computing kpt #: 115 total cpu time spent up to now is 20.8 secs Computing kpt #: 116 total cpu time spent up to now is 21.0 secs Computing kpt #: 117 total cpu time spent up to now is 21.1 secs Computing kpt #: 118 total cpu time spent up to now is 21.3 secs Computing kpt #: 119 total cpu time spent up to now is 21.5 secs Computing kpt #: 120 total cpu time spent up to now is 21.6 secs Computing kpt #: 121 total cpu time spent up to now is 21.8 secs Computing kpt #: 122 total cpu time spent up to now is 21.9 secs Computing kpt #: 123 total cpu time spent up to now is 22.1 secs Computing kpt #: 124 total cpu time spent up to now is 22.3 secs Computing kpt #: 125 total cpu time spent up to now is 22.4 secs Computing kpt #: 126 total cpu time spent up to now is 22.6 secs Computing kpt #: 127 total cpu time spent up to now is 22.7 secs Computing kpt #: 128 total cpu time spent up to now is 22.9 secs Computing kpt #: 129 total cpu time spent up to now is 23.0 secs Computing kpt #: 130 total cpu time spent up to now is 23.2 secs Computing kpt #: 131 total cpu time spent up to now is 23.3 secs Computing kpt #: 132 total cpu time spent up to now is 23.5 secs Computing kpt #: 133 total cpu time spent up to now is 23.6 secs Computing kpt #: 134 total cpu time spent up to now is 23.8 secs Computing kpt #: 135 total cpu time spent up to now is 24.0 secs Computing kpt #: 136 total cpu time spent up to now is 24.1 secs Computing kpt #: 137 total cpu time spent up to now is 24.3 secs Computing kpt #: 138 total cpu time spent up to now is 24.4 secs Computing kpt #: 139 total cpu time spent up to now is 24.6 secs Computing kpt #: 140 total cpu time spent up to now is 24.7 secs Computing kpt #: 141 total cpu time spent up to now is 24.9 secs Computing kpt #: 142 total cpu time spent up to now is 25.0 secs Computing kpt #: 143 total cpu time spent up to now is 25.2 secs Computing kpt #: 144 total cpu time spent up to now is 25.3 secs Computing kpt #: 145 total cpu time spent up to now is 25.5 secs Computing kpt #: 146 total cpu time spent up to now is 25.6 secs Computing kpt #: 147 total cpu time spent up to now is 25.8 secs Computing kpt #: 148 total cpu time spent up to now is 25.9 secs Computing kpt #: 149 total cpu time spent up to now is 26.1 secs Computing kpt #: 150 total cpu time spent up to now is 26.2 secs Computing kpt #: 151 total cpu time spent up to now is 26.4 secs Computing kpt #: 152 total cpu time spent up to now is 26.5 secs Computing kpt #: 153 total cpu time spent up to now is 26.7 secs Computing kpt #: 154 total cpu time spent up to now is 26.8 secs Computing kpt #: 155 total cpu time spent up to now is 27.0 secs Computing kpt #: 156 total cpu time spent up to now is 27.1 secs Computing kpt #: 157 total cpu time spent up to now is 27.2 secs Computing kpt #: 158 total cpu time spent up to now is 27.4 secs Computing kpt #: 159 total cpu time spent up to now is 27.5 secs Computing kpt #: 160 total cpu time spent up to now is 27.7 secs Computing kpt #: 161 total cpu time spent up to now is 27.8 secs Computing kpt #: 162 total cpu time spent up to now is 28.0 secs Computing kpt #: 163 total cpu time spent up to now is 28.1 secs Computing kpt #: 164 total cpu time spent up to now is 28.3 secs Computing kpt #: 165 total cpu time spent up to now is 28.4 secs Computing kpt #: 166 total cpu time spent up to now is 28.6 secs Computing kpt #: 167 total cpu time spent up to now is 28.7 secs Computing kpt #: 168 total cpu time spent up to now is 28.9 secs Computing kpt #: 169 total cpu time spent up to now is 29.0 secs Computing kpt #: 170 total cpu time spent up to now is 29.1 secs Computing kpt #: 171 total cpu time spent up to now is 29.3 secs Computing kpt #: 172 total cpu time spent up to now is 29.4 secs Computing kpt #: 173 total cpu time spent up to now is 29.6 secs Computing kpt #: 174 total cpu time spent up to now is 29.7 secs Computing kpt #: 175 total cpu time spent up to now is 29.8 secs Computing kpt #: 176 total cpu time spent up to now is 30.0 secs Computing kpt #: 177 total cpu time spent up to now is 30.1 secs Computing kpt #: 178 total cpu time spent up to now is 30.3 secs Computing kpt #: 179 total cpu time spent up to now is 30.4 secs Computing kpt #: 180 total cpu time spent up to now is 30.6 secs Computing kpt #: 181 total cpu time spent up to now is 30.7 secs Computing kpt #: 182 total cpu time spent up to now is 30.9 secs Computing kpt #: 183 total cpu time spent up to now is 31.0 secs Computing kpt #: 184 total cpu time spent up to now is 31.2 secs Computing kpt #: 185 total cpu time spent up to now is 31.4 secs Computing kpt #: 186 total cpu time spent up to now is 31.5 secs Computing kpt #: 187 total cpu time spent up to now is 31.7 secs Computing kpt #: 188 total cpu time spent up to now is 31.8 secs Computing kpt #: 189 total cpu time spent up to now is 32.0 secs Computing kpt #: 190 total cpu time spent up to now is 32.2 secs Computing kpt #: 191 total cpu time spent up to now is 32.3 secs Computing kpt #: 192 total cpu time spent up to now is 32.5 secs Computing kpt #: 193 total cpu time spent up to now is 32.7 secs Computing kpt #: 194 total cpu time spent up to now is 32.8 secs Computing kpt #: 195 total cpu time spent up to now is 33.0 secs Computing kpt #: 196 total cpu time spent up to now is 33.1 secs Computing kpt #: 197 total cpu time spent up to now is 33.3 secs Computing kpt #: 198 total cpu time spent up to now is 33.5 secs Computing kpt #: 199 total cpu time spent up to now is 33.7 secs Computing kpt #: 200 total cpu time spent up to now is 33.9 secs Computing kpt #: 201 total cpu time spent up to now is 34.1 secs Computing kpt #: 202 total cpu time spent up to now is 34.3 secs Computing kpt #: 203 total cpu time spent up to now is 34.5 secs Computing kpt #: 204 total cpu time spent up to now is 34.6 secs Computing kpt #: 205 total cpu time spent up to now is 34.8 secs Computing kpt #: 206 total cpu time spent up to now is 34.9 secs Computing kpt #: 207 total cpu time spent up to now is 35.1 secs Computing kpt #: 208 total cpu time spent up to now is 35.2 secs Computing kpt #: 209 total cpu time spent up to now is 35.4 secs Computing kpt #: 210 total cpu time spent up to now is 35.5 secs Computing kpt #: 211 total cpu time spent up to now is 35.7 secs Computing kpt #: 212 total cpu time spent up to now is 35.8 secs Computing kpt #: 213 total cpu time spent up to now is 36.0 secs Computing kpt #: 214 total cpu time spent up to now is 36.1 secs Computing kpt #: 215 total cpu time spent up to now is 36.3 secs Computing kpt #: 216 total cpu time spent up to now is 36.4 secs Computing kpt #: 217 total cpu time spent up to now is 36.6 secs Computing kpt #: 218 total cpu time spent up to now is 36.7 secs Computing kpt #: 219 total cpu time spent up to now is 36.9 secs Computing kpt #: 220 total cpu time spent up to now is 37.0 secs Computing kpt #: 221 total cpu time spent up to now is 37.1 secs Computing kpt #: 222 total cpu time spent up to now is 37.3 secs Computing kpt #: 223 total cpu time spent up to now is 37.4 secs Computing kpt #: 224 total cpu time spent up to now is 37.6 secs Computing kpt #: 225 total cpu time spent up to now is 37.7 secs Computing kpt #: 226 total cpu time spent up to now is 37.9 secs Computing kpt #: 227 total cpu time spent up to now is 38.0 secs Computing kpt #: 228 total cpu time spent up to now is 38.2 secs Computing kpt #: 229 total cpu time spent up to now is 38.3 secs Computing kpt #: 230 total cpu time spent up to now is 38.4 secs Computing kpt #: 231 total cpu time spent up to now is 38.6 secs Computing kpt #: 232 total cpu time spent up to now is 38.7 secs Computing kpt #: 233 total cpu time spent up to now is 38.8 secs Computing kpt #: 234 total cpu time spent up to now is 39.0 secs Computing kpt #: 235 total cpu time spent up to now is 39.1 secs Computing kpt #: 236 total cpu time spent up to now is 39.2 secs Computing kpt #: 237 total cpu time spent up to now is 39.4 secs Computing kpt #: 238 total cpu time spent up to now is 39.5 secs Computing kpt #: 239 total cpu time spent up to now is 39.6 secs Computing kpt #: 240 total cpu time spent up to now is 39.8 secs Computing kpt #: 241 total cpu time spent up to now is 39.9 secs Computing kpt #: 242 total cpu time spent up to now is 40.0 secs Computing kpt #: 243 total cpu time spent up to now is 40.2 secs Computing kpt #: 244 total cpu time spent up to now is 40.3 secs Computing kpt #: 245 total cpu time spent up to now is 40.4 secs Computing kpt #: 246 total cpu time spent up to now is 40.6 secs Computing kpt #: 247 total cpu time spent up to now is 40.7 secs Computing kpt #: 248 total cpu time spent up to now is 40.9 secs Computing kpt #: 249 total cpu time spent up to now is 41.0 secs Computing kpt #: 250 total cpu time spent up to now is 41.1 secs Computing kpt #: 251 total cpu time spent up to now is 41.3 secs Computing kpt #: 252 total cpu time spent up to now is 41.5 secs Computing kpt #: 253 total cpu time spent up to now is 41.6 secs Computing kpt #: 254 total cpu time spent up to now is 41.8 secs Computing kpt #: 255 total cpu time spent up to now is 41.9 secs Computing kpt #: 256 total cpu time spent up to now is 42.1 secs Computing kpt #: 257 total cpu time spent up to now is 42.3 secs Computing kpt #: 258 total cpu time spent up to now is 42.5 secs Computing kpt #: 259 total cpu time spent up to now is 42.7 secs Computing kpt #: 260 total cpu time spent up to now is 42.9 secs Computing kpt #: 261 total cpu time spent up to now is 43.1 secs Computing kpt #: 262 total cpu time spent up to now is 43.3 secs Computing kpt #: 263 total cpu time spent up to now is 43.5 secs Computing kpt #: 264 total cpu time spent up to now is 43.6 secs Computing kpt #: 265 total cpu time spent up to now is 43.8 secs Computing kpt #: 266 total cpu time spent up to now is 43.9 secs Computing kpt #: 267 total cpu time spent up to now is 44.1 secs Computing kpt #: 268 total cpu time spent up to now is 44.3 secs Computing kpt #: 269 total cpu time spent up to now is 44.4 secs Computing kpt #: 270 total cpu time spent up to now is 44.6 secs Computing kpt #: 271 total cpu time spent up to now is 44.7 secs Computing kpt #: 272 total cpu time spent up to now is 44.9 secs Computing kpt #: 273 total cpu time spent up to now is 45.1 secs Computing kpt #: 274 total cpu time spent up to now is 45.2 secs Computing kpt #: 275 total cpu time spent up to now is 45.4 secs Computing kpt #: 276 total cpu time spent up to now is 45.6 secs Computing kpt #: 277 total cpu time spent up to now is 45.7 secs Computing kpt #: 278 total cpu time spent up to now is 45.9 secs Computing kpt #: 279 total cpu time spent up to now is 46.0 secs Computing kpt #: 280 total cpu time spent up to now is 46.2 secs Computing kpt #: 281 total cpu time spent up to now is 46.4 secs Computing kpt #: 282 total cpu time spent up to now is 46.6 secs Computing kpt #: 283 total cpu time spent up to now is 46.8 secs Computing kpt #: 284 total cpu time spent up to now is 46.9 secs Computing kpt #: 285 total cpu time spent up to now is 47.1 secs Computing kpt #: 286 total cpu time spent up to now is 47.3 secs Computing kpt #: 287 total cpu time spent up to now is 47.5 secs Computing kpt #: 288 total cpu time spent up to now is 47.7 secs Computing kpt #: 289 total cpu time spent up to now is 47.9 secs Computing kpt #: 290 total cpu time spent up to now is 48.0 secs Computing kpt #: 291 total cpu time spent up to now is 48.2 secs Computing kpt #: 292 total cpu time spent up to now is 48.3 secs Computing kpt #: 293 total cpu time spent up to now is 48.5 secs Computing kpt #: 294 total cpu time spent up to now is 48.6 secs Computing kpt #: 295 total cpu time spent up to now is 48.8 secs Computing kpt #: 296 total cpu time spent up to now is 48.9 secs Computing kpt #: 297 total cpu time spent up to now is 49.1 secs Computing kpt #: 298 total cpu time spent up to now is 49.2 secs Computing kpt #: 299 total cpu time spent up to now is 49.3 secs Computing kpt #: 300 total cpu time spent up to now is 49.5 secs Computing kpt #: 301 total cpu time spent up to now is 49.6 secs Computing kpt #: 302 total cpu time spent up to now is 49.8 secs Computing kpt #: 303 total cpu time spent up to now is 49.9 secs Computing kpt #: 304 total cpu time spent up to now is 50.1 secs Computing kpt #: 305 total cpu time spent up to now is 50.2 secs Computing kpt #: 306 total cpu time spent up to now is 50.4 secs Computing kpt #: 307 total cpu time spent up to now is 50.5 secs Computing kpt #: 308 total cpu time spent up to now is 50.7 secs Computing kpt #: 309 total cpu time spent up to now is 50.9 secs Computing kpt #: 310 total cpu time spent up to now is 51.0 secs Computing kpt #: 311 total cpu time spent up to now is 51.2 secs Computing kpt #: 312 total cpu time spent up to now is 51.4 secs Computing kpt #: 313 total cpu time spent up to now is 51.5 secs Computing kpt #: 314 total cpu time spent up to now is 51.7 secs Computing kpt #: 315 total cpu time spent up to now is 51.9 secs Computing kpt #: 316 total cpu time spent up to now is 52.1 secs Computing kpt #: 317 total cpu time spent up to now is 52.3 secs Computing kpt #: 318 total cpu time spent up to now is 52.5 secs Computing kpt #: 319 total cpu time spent up to now is 52.7 secs Computing kpt #: 320 total cpu time spent up to now is 52.9 secs ethr = 6.25E-08, avg # of iterations = 18.1 total cpu time spent up to now is 52.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8607 -10.8607 -7.3785 -7.3785 -6.4998 -6.4998 -6.4998 -6.4998 1.0584 1.0584 1.1937 1.1937 1.1937 1.1937 6.1972 6.1972 9.1388 9.1388 9.1388 9.1388 9.1523 9.1523 k = 0.0104-0.0060 0.0085 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8608 -10.8608 -7.3785 -7.3785 -6.4999 -6.4999 -6.4997 -6.4997 1.0575 1.0575 1.1921 1.1921 1.1935 1.1935 6.2008 6.2008 9.1369 9.1369 9.1417 9.1417 9.1537 9.1537 k = 0.0208-0.0120 0.0170 ( 2465 PWs) bands (ev): -22.7288 -22.7288 -10.8611 -10.8611 -7.3785 -7.3785 -6.5003 -6.5003 -6.4993 -6.4993 1.0548 1.0548 1.1872 1.1872 1.1930 1.1930 6.2115 6.2115 9.1281 9.1281 9.1503 9.1503 9.1608 9.1608 k = 0.0312-0.0180 0.0255 ( 2481 PWs) bands (ev): -22.7287 -22.7287 -10.8616 -10.8616 -7.3784 -7.3784 -6.5009 -6.5009 -6.4988 -6.4988 1.0502 1.0502 1.1796 1.1796 1.1920 1.1920 6.2293 6.2293 9.1115 9.1115 9.1647 9.1647 9.1747 9.1747 k = 0.0417-0.0241 0.0340 ( 2493 PWs) bands (ev): -22.7285 -22.7285 -10.8623 -10.8623 -7.3784 -7.3784 -6.5017 -6.5017 -6.4980 -6.4980 1.0431 1.0431 1.1698 1.1698 1.1908 1.1908 6.2538 6.2538 9.0881 9.0881 9.1848 9.1848 9.1947 9.1947 k = 0.0521-0.0301 0.0425 ( 2513 PWs) bands (ev): -22.7283 -22.7283 -10.8631 -10.8631 -7.3783 -7.3783 -6.5028 -6.5028 -6.4971 -6.4971 1.0332 1.0332 1.1586 1.1586 1.1891 1.1891 6.2847 6.2847 9.0587 9.0587 9.2106 9.2106 9.2207 9.2207 k = 0.0625-0.0361 0.0510 ( 2513 PWs) bands (ev): -22.7281 -22.7281 -10.8641 -10.8641 -7.3783 -7.3783 -6.5041 -6.5041 -6.4961 -6.4961 1.0200 1.0200 1.1469 1.1469 1.1872 1.1872 6.3218 6.3218 9.0236 9.0236 9.2420 9.2420 9.2524 9.2524 k = 0.0729-0.0421 0.0595 ( 2517 PWs) bands (ev): -22.7278 -22.7278 -10.8652 -10.8652 -7.3783 -7.3783 -6.5056 -6.5056 -6.4950 -6.4950 1.0030 1.0030 1.1357 1.1357 1.1849 1.1849 6.3645 6.3645 8.9837 8.9837 9.2790 9.2790 9.2897 9.2897 k = 0.0833-0.0481 0.0680 ( 2517 PWs) bands (ev): -22.7274 -22.7274 -10.8663 -10.8663 -7.3784 -7.3784 -6.5074 -6.5074 -6.4939 -6.4939 0.9822 0.9822 1.1254 1.1254 1.1824 1.1824 6.4124 6.4124 8.9393 8.9393 9.3215 9.3215 9.3327 9.3327 k = 0.0938-0.0541 0.0765 ( 2517 PWs) bands (ev): -22.7270 -22.7270 -10.8676 -10.8676 -7.3786 -7.3786 -6.5093 -6.5093 -6.4929 -6.4929 0.9581 0.9581 1.1162 1.1162 1.1796 1.1796 6.4651 6.4651 8.8912 8.8912 9.3695 9.3695 9.3812 9.3812 k = 0.1042-0.0601 0.0851 ( 2525 PWs) bands (ev): -22.7266 -22.7266 -10.8689 -10.8689 -7.3789 -7.3789 -6.5115 -6.5115 -6.4920 -6.4920 0.9311 0.9311 1.1082 1.1082 1.1766 1.1766 6.5221 6.5221 8.8399 8.8399 9.4229 9.4229 9.4352 9.4352 k = 0.1146-0.0662 0.0936 ( 2525 PWs) bands (ev): -22.7261 -22.7261 -10.8701 -10.8701 -7.3794 -7.3794 -6.5138 -6.5138 -6.4913 -6.4913 0.9022 0.9022 1.1010 1.1010 1.1735 1.1735 6.5829 6.5829 8.7860 8.7860 9.4815 9.4815 9.4944 9.4944 k = 0.1250-0.0722 0.1021 ( 2533 PWs) bands (ev): -22.7256 -22.7256 -10.8714 -10.8714 -7.3801 -7.3801 -6.5164 -6.5164 -6.4908 -6.4908 0.8720 0.8720 1.0944 1.0944 1.1701 1.1701 6.6472 6.6472 8.7299 8.7299 9.5453 9.5453 9.5590 9.5590 k = 0.1354-0.0782 0.1106 ( 2533 PWs) bands (ev): -22.7251 -22.7251 -10.8726 -10.8726 -7.3810 -7.3810 -6.5191 -6.5191 -6.4907 -6.4907 0.8413 0.8413 1.0883 1.0883 1.1666 1.1666 6.7144 6.7144 8.6722 8.6722 9.6142 9.6142 9.6286 9.6286 k = 0.1458-0.0842 0.1191 ( 2521 PWs) bands (ev): -22.7245 -22.7245 -10.8736 -10.8736 -7.3822 -7.3822 -6.5220 -6.5220 -6.4911 -6.4911 0.8107 0.8107 1.0826 1.0826 1.1631 1.1631 6.7842 6.7842 8.6133 8.6133 9.6881 9.6881 9.7033 9.7033 k = 0.1562-0.0902 0.1276 ( 2521 PWs) bands (ev): -22.7239 -22.7239 -10.8746 -10.8746 -7.3836 -7.3836 -6.5250 -6.5250 -6.4919 -6.4919 0.7807 0.7807 1.0772 1.0772 1.1594 1.1594 6.8563 6.8563 8.5536 8.5536 9.7668 9.7668 9.7829 9.7829 k = 0.1667-0.0962 0.1361 ( 2505 PWs) bands (ev): -22.7232 -22.7232 -10.8753 -10.8753 -7.3852 -7.3852 -6.5281 -6.5281 -6.4934 -6.4934 0.7519 0.7519 1.0720 1.0720 1.1558 1.1558 6.9304 6.9304 8.4935 8.4935 9.8503 9.8503 9.8672 9.8672 k = 0.1771-0.1022 0.1446 ( 2509 PWs) bands (ev): -22.7226 -22.7226 -10.8759 -10.8759 -7.3872 -7.3872 -6.5314 -6.5314 -6.4954 -6.4954 0.7247 0.7247 1.0670 1.0670 1.1521 1.1521 7.0063 7.0063 8.4333 8.4333 9.9383 9.9383 9.9562 9.9562 k = 0.1875-0.1083 0.1531 ( 2517 PWs) bands (ev): -22.7219 -22.7219 -10.8763 -10.8763 -7.3895 -7.3895 -6.5348 -6.5348 -6.4982 -6.4982 0.6995 0.6995 1.0622 1.0622 1.1484 1.1484 7.0837 7.0837 8.3732 8.3732 10.0308 10.0308 10.0497 10.0497 k = 0.1979-0.1143 0.1616 ( 2517 PWs) bands (ev): -22.7212 -22.7212 -10.8764 -10.8764 -7.3922 -7.3922 -6.5383 -6.5383 -6.5017 -6.5017 0.6765 0.6765 1.0575 1.0575 1.1448 1.1448 7.1623 7.1623 8.3136 8.3136 10.1275 10.1275 10.1474 10.1474 k = 0.2083-0.1203 0.1701 ( 2509 PWs) bands (ev): -22.7205 -22.7205 -10.8762 -10.8762 -7.3951 -7.3951 -6.5419 -6.5419 -6.5060 -6.5060 0.6560 0.6560 1.0530 1.0530 1.1413 1.1413 7.2422 7.2422 8.2547 8.2547 10.2284 10.2284 10.2493 10.2493 k = 0.2188-0.1263 0.1786 ( 2509 PWs) bands (ev): -22.7198 -22.7198 -10.8757 -10.8757 -7.3984 -7.3984 -6.5455 -6.5455 -6.5111 -6.5111 0.6383 0.6383 1.0487 1.0487 1.1379 1.1379 7.3231 7.3231 8.1967 8.1967 10.3333 10.3333 10.3551 10.3551 k = 0.2292-0.1323 0.1871 ( 2509 PWs) bands (ev): -22.7191 -22.7191 -10.8750 -10.8750 -7.4021 -7.4021 -6.5492 -6.5492 -6.5171 -6.5171 0.6235 0.6235 1.0445 1.0445 1.1346 1.1346 7.4049 7.4049 8.1397 8.1397 10.4418 10.4418 10.4643 10.4643 k = 0.2396-0.1383 0.1956 ( 2509 PWs) bands (ev): -22.7184 -22.7184 -10.8740 -10.8740 -7.4061 -7.4061 -6.5529 -6.5529 -6.5238 -6.5238 0.6117 0.6117 1.0406 1.0406 1.1314 1.1314 7.4875 7.4875 8.0840 8.0840 10.5540 10.5540 10.5634 10.5634 k = 0.2500-0.1443 0.2041 ( 2525 PWs) bands (ev): -22.7177 -22.7177 -10.8726 -10.8726 -7.4104 -7.4104 -6.5567 -6.5567 -6.5313 -6.5313 0.6029 0.6029 1.0368 1.0368 1.1284 1.1284 7.5709 7.5709 8.0297 8.0297 10.6019 10.6019 10.6694 10.6694 k = 0.2604-0.1504 0.2126 ( 2501 PWs) bands (ev): -22.7169 -22.7169 -10.8710 -10.8710 -7.4151 -7.4151 -6.5604 -6.5604 -6.5395 -6.5395 0.5971 0.5971 1.0332 1.0332 1.1256 1.1256 7.6550 7.6550 7.9769 7.9769 10.6375 10.6375 10.7879 10.7879 k = 0.2708-0.1564 0.2211 ( 2501 PWs) bands (ev): -22.7162 -22.7162 -10.8690 -10.8690 -7.4200 -7.4200 -6.5641 -6.5641 -6.5485 -6.5485 0.5944 0.5944 1.0298 1.0298 1.1229 1.1229 7.7398 7.7398 7.9258 7.9258 10.6734 10.6734 10.9092 10.9092 k = 0.2812-0.1624 0.2296 ( 2501 PWs) bands (ev): -22.7155 -22.7155 -10.8668 -10.8668 -7.4253 -7.4253 -6.5678 -6.5678 -6.5581 -6.5581 0.5945 0.5945 1.0266 1.0266 1.1204 1.1204 7.8250 7.8250 7.8764 7.8764 10.7095 10.7095 11.0330 11.0330 k = 0.2917-0.1684 0.2381 ( 2501 PWs) bands (ev): -22.7148 -22.7148 -10.8643 -10.8643 -7.4308 -7.4308 -6.5715 -6.5715 -6.5682 -6.5682 0.5975 0.5975 1.0236 1.0236 1.1180 1.1180 7.8288 7.8288 7.9108 7.9108 10.7458 10.7458 11.1588 11.1588 k = 0.3021-0.1744 0.2467 ( 2493 PWs) bands (ev): -22.7141 -22.7141 -10.8615 -10.8615 -7.4365 -7.4365 -6.5787 -6.5787 -6.5751 -6.5751 0.6031 0.6031 1.0208 1.0208 1.1159 1.1159 7.7831 7.7831 7.9970 7.9970 10.7820 10.7820 11.2864 11.2864 k = 0.3125-0.1804 0.2552 ( 2493 PWs) bands (ev): -22.7135 -22.7135 -10.8585 -10.8585 -7.4425 -7.4425 -6.5897 -6.5897 -6.5786 -6.5786 0.6111 0.6111 1.0183 1.0183 1.1139 1.1139 7.7394 7.7394 8.0835 8.0835 10.8181 10.8181 11.4149 11.4149 k = 0.3229-0.1864 0.2637 ( 2486 PWs) bands (ev): -22.7128 -22.7128 -10.8553 -10.8553 -7.4487 -7.4487 -6.6008 -6.6008 -6.5820 -6.5820 0.6212 0.6212 1.0159 1.0159 1.1121 1.1121 7.6978 7.6978 8.1701 8.1701 10.8538 10.8538 11.5430 11.5430 k = 0.3333-0.1925 0.2722 ( 2494 PWs) bands (ev): -22.7122 -22.7122 -10.8520 -10.8520 -7.4549 -7.4549 -6.6121 -6.6121 -6.5853 -6.5853 0.6333 0.6333 1.0138 1.0138 1.1105 1.1105 7.6583 7.6583 8.2569 8.2569 10.8890 10.8890 11.6511 11.6511 k = 0.3438-0.1985 0.2807 ( 2494 PWs) bands (ev): -22.7116 -22.7116 -10.8486 -10.8486 -7.4613 -7.4613 -6.6234 -6.6234 -6.5885 -6.5885 0.6470 0.6470 1.0118 1.0118 1.1091 1.1091 7.6210 7.6210 8.3436 8.3436 10.9235 10.9235 11.6403 11.6403 k = 0.3542-0.2045 0.2892 ( 2482 PWs) bands (ev): -22.7110 -22.7110 -10.8450 -10.8450 -7.4677 -7.4677 -6.6346 -6.6346 -6.5916 -6.5916 0.6620 0.6620 1.0100 1.0100 1.1078 1.1078 7.5859 7.5859 8.4299 8.4299 10.9570 10.9570 11.6043 11.6043 k = 0.3646-0.2105 0.2977 ( 2482 PWs) bands (ev): -22.7105 -22.7105 -10.8415 -10.8415 -7.4741 -7.4741 -6.6456 -6.6456 -6.5945 -6.5945 0.6781 0.6781 1.0084 1.0084 1.1067 1.1067 7.5530 7.5530 8.5157 8.5157 10.9895 10.9895 11.5597 11.5597 k = 0.3750-0.2165 0.3062 ( 2478 PWs) bands (ev): -22.7100 -22.7100 -10.8379 -10.8379 -7.4804 -7.4804 -6.6563 -6.6563 -6.5972 -6.5972 0.6947 0.6947 1.0070 1.0070 1.1057 1.1057 7.5225 7.5225 8.6006 8.6006 11.0207 11.0207 11.5086 11.5086 k = 0.3854-0.2225 0.3147 ( 2486 PWs) bands (ev): -22.7095 -22.7095 -10.8344 -10.8344 -7.4865 -7.4865 -6.6665 -6.6665 -6.5998 -6.5998 0.7117 0.7117 1.0058 1.0058 1.1048 1.1048 7.4943 7.4943 8.6842 8.6842 11.0503 11.0503 11.4524 11.4524 k = 0.3958-0.2285 0.3232 ( 2494 PWs) bands (ev): -22.7091 -22.7091 -10.8310 -10.8310 -7.4924 -7.4924 -6.6761 -6.6761 -6.6022 -6.6022 0.7286 0.7286 1.0047 1.0047 1.1041 1.1041 7.4684 7.4684 8.7661 8.7661 11.0783 11.0783 11.3924 11.3924 k = 0.4062-0.2345 0.3317 ( 2498 PWs) bands (ev): -22.7087 -22.7087 -10.8278 -10.8278 -7.4981 -7.4981 -6.6851 -6.6851 -6.6044 -6.6044 0.7452 0.7452 1.0038 1.0038 1.1034 1.1034 7.4450 7.4450 8.8456 8.8456 11.1043 11.1043 11.3302 11.3302 k = 0.4167-0.2406 0.3402 ( 2490 PWs) bands (ev): -22.7083 -22.7083 -10.8247 -10.8247 -7.5033 -7.5033 -6.6934 -6.6934 -6.6064 -6.6064 0.7610 0.7610 1.0030 1.0030 1.1029 1.1029 7.4239 7.4239 8.9221 8.9221 11.1282 11.1282 11.2672 11.2672 k = 0.4271-0.2466 0.3487 ( 2490 PWs) bands (ev): -22.7080 -22.7080 -10.8219 -10.8219 -7.5082 -7.5082 -6.7009 -6.7009 -6.6081 -6.6081 0.7759 0.7759 1.0023 1.0023 1.1025 1.1025 7.4053 7.4053 8.9946 8.9946 11.1498 11.1498 11.2052 11.2052 k = 0.4375-0.2526 0.3572 ( 2478 PWs) bands (ev): -22.7077 -22.7077 -10.8194 -10.8194 -7.5125 -7.5125 -6.7076 -6.7076 -6.6097 -6.6097 0.7894 0.7894 1.0018 1.0018 1.1021 1.1021 7.3891 7.3891 9.0620 9.0620 11.1457 11.1457 11.1689 11.1689 k = 0.4479-0.2586 0.3657 ( 2478 PWs) bands (ev): -22.7074 -22.7074 -10.8172 -10.8172 -7.5163 -7.5163 -6.7133 -6.7133 -6.6110 -6.6110 0.8012 0.8012 1.0013 1.0013 1.1018 1.1018 7.3754 7.3754 9.1230 9.1230 11.0907 11.0907 11.1854 11.1854 k = 0.4583-0.2646 0.3742 ( 2482 PWs) bands (ev): -22.7072 -22.7072 -10.8153 -10.8153 -7.5195 -7.5195 -6.7180 -6.7180 -6.6121 -6.6121 0.8113 0.8113 1.0010 1.0010 1.1016 1.1016 7.3642 7.3642 9.1762 9.1762 11.0420 11.0420 11.1990 11.1990 k = 0.4688-0.2706 0.3827 ( 2482 PWs) bands (ev): -22.7071 -22.7071 -10.8138 -10.8138 -7.5221 -7.5221 -6.7217 -6.7217 -6.6130 -6.6130 0.8194 0.8194 1.0007 1.0007 1.1014 1.1014 7.3555 7.3555 9.2200 9.2200 11.0014 11.0014 11.2098 11.2098 k = 0.4792-0.2766 0.3912 ( 2490 PWs) bands (ev): -22.7070 -22.7070 -10.8128 -10.8128 -7.5239 -7.5239 -6.7244 -6.7244 -6.6136 -6.6136 0.8252 0.8252 1.0006 1.0006 1.1013 1.1013 7.3492 7.3492 9.2528 9.2528 10.9708 10.9708 11.2176 11.2176 k = 0.4896-0.2827 0.3997 ( 2490 PWs) bands (ev): -22.7069 -22.7069 -10.8121 -10.8121 -7.5250 -7.5250 -6.7260 -6.7260 -6.6140 -6.6140 0.8288 0.8288 1.0005 1.0005 1.1013 1.1013 7.3455 7.3455 9.2731 9.2731 10.9518 10.9518 11.2223 11.2223 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -22.7069 -22.7069 -10.8119 -10.8119 -7.5254 -7.5254 -6.7265 -6.7265 -6.6141 -6.6141 0.8300 0.8300 1.0004 1.0004 1.1012 1.1012 7.3442 7.3442 9.2800 9.2800 10.9453 10.9453 11.2238 11.2238 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -22.7069 -22.7069 -10.8119 -10.8119 -7.5254 -7.5254 -6.7265 -6.7265 -6.6141 -6.6141 0.8300 0.8300 1.0004 1.0004 1.1012 1.1012 7.3442 7.3442 9.2800 9.2800 10.9453 10.9453 11.2238 11.2238 k = 0.5000-0.2766 0.4168 ( 2496 PWs) bands (ev): -22.7069 -22.7069 -10.8121 -10.8121 -7.5252 -7.5252 -6.7264 -6.7264 -6.6139 -6.6139 0.8301 0.8301 0.9995 0.9995 1.1002 1.1002 7.3471 7.3471 9.2838 9.2838 10.9388 10.9388 11.2268 11.2268 k = 0.5000-0.2646 0.4253 ( 2488 PWs) bands (ev): -22.7069 -22.7069 -10.8125 -10.8125 -7.5248 -7.5248 -6.7258 -6.7258 -6.6134 -6.6134 0.8303 0.8303 0.9967 0.9967 1.0973 1.0973 7.3559 7.3559 9.2954 9.2954 10.9195 10.9195 11.2356 11.2356 k = 0.5000-0.2526 0.4338 ( 2488 PWs) bands (ev): -22.7069 -22.7069 -10.8133 -10.8133 -7.5240 -7.5240 -6.7250 -6.7250 -6.6125 -6.6125 0.8308 0.8308 0.9920 0.9920 1.0925 1.0925 7.3706 7.3706 9.3144 9.3144 10.8878 10.8878 11.2503 11.2503 k = 0.5000-0.2406 0.4423 ( 2482 PWs) bands (ev): -22.7069 -22.7069 -10.8143 -10.8143 -7.5229 -7.5229 -6.7238 -6.7238 -6.6113 -6.6113 0.8315 0.8315 0.9853 0.9853 1.0862 1.0862 7.3911 7.3911 9.3407 9.3407 10.8445 10.8445 11.2710 11.2710 k = 0.5000-0.2285 0.4508 ( 2478 PWs) bands (ev): -22.7068 -22.7068 -10.8156 -10.8156 -7.5216 -7.5216 -6.7224 -6.7224 -6.6097 -6.6097 0.8323 0.8323 0.9764 0.9764 1.0788 1.0788 7.4173 7.4173 9.3738 9.3738 10.7903 10.7903 11.2978 11.2978 k = 0.5000-0.2165 0.4593 ( 2482 PWs) bands (ev): -22.7068 -22.7068 -10.8171 -10.8171 -7.5200 -7.5200 -6.7208 -6.7208 -6.6078 -6.6078 0.8332 0.8332 0.9654 0.9654 1.0706 1.0706 7.4491 7.4491 9.4134 9.4134 10.7263 10.7263 11.3309 11.3309 k = 0.5000-0.2045 0.4678 ( 2488 PWs) bands (ev): -22.7068 -22.7068 -10.8189 -10.8189 -7.5182 -7.5182 -6.7191 -6.7191 -6.6054 -6.6054 0.8341 0.8341 0.9523 0.9523 1.0619 1.0619 7.4866 7.4866 9.4588 9.4588 10.6533 10.6533 11.3704 11.3704 k = 0.5000-0.1925 0.4763 ( 2496 PWs) bands (ev): -22.7068 -22.7068 -10.8208 -10.8208 -7.5162 -7.5162 -6.7173 -6.7173 -6.6027 -6.6027 0.8350 0.8350 0.9375 0.9375 1.0530 1.0530 7.5296 7.5296 9.5095 9.5095 10.5726 10.5726 11.4160 11.4160 k = 0.5000-0.1804 0.4848 ( 2492 PWs) bands (ev): -22.7068 -22.7068 -10.8229 -10.8229 -7.5141 -7.5141 -6.7155 -6.7155 -6.5995 -6.5995 0.8356 0.8356 0.9213 0.9213 1.0440 1.0440 7.5779 7.5779 9.5649 9.5649 10.4849 10.4849 11.3936 11.3936 k = 0.5000-0.1684 0.4933 ( 2492 PWs) bands (ev): -22.7068 -22.7068 -10.8251 -10.8251 -7.5118 -7.5118 -6.7138 -6.7138 -6.5960 -6.5960 0.8353 0.8353 0.9047 0.9047 1.0350 1.0350 7.6315 7.6315 9.6242 9.6242 10.3913 10.3913 11.3521 11.3521 k = 0.5000-0.1564 0.5018 ( 2496 PWs) bands (ev): -22.7068 -22.7068 -10.8274 -10.8274 -7.5096 -7.5096 -6.7122 -6.7122 -6.5922 -6.5922 0.8330 0.8330 0.8894 0.8894 1.0262 1.0262 7.6903 7.6903 9.6867 9.6867 10.2926 10.2926 11.3076 11.3076 k = 0.5000-0.1443 0.5103 ( 2496 PWs) bands (ev): -22.7067 -22.7067 -10.8297 -10.8297 -7.5073 -7.5073 -6.7107 -6.7107 -6.5881 -6.5881 0.8265 0.8265 0.8777 0.8777 1.0173 1.0173 7.7540 7.7540 9.7517 9.7517 10.1896 10.1896 11.2604 11.2604 k = 0.5000-0.1323 0.5188 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8319 -10.8319 -7.5050 -7.5050 -6.7094 -6.7094 -6.5838 -6.5838 0.8145 0.8145 0.8717 0.8717 1.0086 1.0086 7.8225 7.8225 9.8186 9.8186 10.0832 10.0832 11.2109 11.2109 k = 0.5000-0.1203 0.5273 ( 2496 PWs) bands (ev): -22.7067 -22.7067 -10.8342 -10.8342 -7.5027 -7.5027 -6.7083 -6.7083 -6.5795 -6.5795 0.7985 0.7985 0.8703 0.8703 0.9999 0.9999 7.8956 7.8956 9.8861 9.8861 9.9746 9.9746 11.1593 11.1593 k = 0.5000-0.1083 0.5358 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8364 -10.8364 -7.5006 -7.5006 -6.7073 -6.7073 -6.5751 -6.5751 0.7807 0.7807 0.8715 0.8715 0.9912 0.9912 7.9732 7.9732 9.8601 9.8601 9.9580 9.9580 11.1059 11.1059 k = 0.5000-0.0962 0.5443 ( 2482 PWs) bands (ev): -22.7067 -22.7067 -10.8384 -10.8384 -7.4986 -7.4986 -6.7065 -6.7065 -6.5708 -6.5708 0.7629 0.7629 0.8742 0.8742 0.9827 0.9827 8.0551 8.0551 9.7475 9.7475 10.0268 10.0268 11.0507 11.0507 k = 0.5000-0.0842 0.5528 ( 2498 PWs) bands (ev): -22.7067 -22.7067 -10.8403 -10.8403 -7.4967 -7.4967 -6.7058 -6.7058 -6.5667 -6.5667 0.7459 0.7459 0.8778 0.8778 0.9743 0.9743 8.1411 8.1411 9.6331 9.6331 10.0961 10.0961 10.9941 10.9941 k = 0.5000-0.0722 0.5613 ( 2502 PWs) bands (ev): -22.7067 -22.7067 -10.8420 -10.8420 -7.4951 -7.4951 -6.7053 -6.7053 -6.5629 -6.5629 0.7302 0.7302 0.8820 0.8820 0.9660 0.9660 8.2309 8.2309 9.5180 9.5180 10.1653 10.1653 10.9362 10.9362 k = 0.5000-0.0601 0.5698 ( 2494 PWs) bands (ev): -22.7066 -22.7066 -10.8435 -10.8435 -7.4936 -7.4936 -6.7049 -6.7049 -6.5595 -6.5595 0.7164 0.7164 0.8868 0.8868 0.9579 0.9579 8.3244 8.3244 9.4027 9.4027 10.2340 10.2340 10.8772 10.8772 k = 0.5000-0.0481 0.5784 ( 2494 PWs) bands (ev): -22.7066 -22.7066 -10.8448 -10.8448 -7.4924 -7.4924 -6.7045 -6.7045 -6.5566 -6.5566 0.7047 0.7047 0.8919 0.8919 0.9500 0.9500 8.4213 8.4213 9.2876 9.2876 10.3020 10.3020 10.8170 10.8170 k = 0.5000-0.0361 0.5869 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8458 -10.8458 -7.4914 -7.4914 -6.7043 -6.7043 -6.5543 -6.5543 0.6953 0.6953 0.8973 0.8973 0.9425 0.9425 8.5214 8.5214 9.1733 9.1733 10.3692 10.3692 10.7559 10.7559 k = 0.5000-0.0241 0.5954 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8465 -10.8465 -7.4907 -7.4907 -6.7041 -6.7041 -6.5526 -6.5526 0.6885 0.6885 0.9027 0.9027 0.9356 0.9356 8.6243 8.6243 9.0600 9.0600 10.4355 10.4355 10.6940 10.6940 k = 0.5000-0.0120 0.6039 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8469 -10.8469 -7.4903 -7.4903 -6.7041 -6.7041 -6.5516 -6.5516 0.6843 0.6843 0.9075 0.9075 0.9298 0.9298 8.7300 8.7300 8.9481 8.9481 10.5006 10.5006 10.6315 10.6315 k = 0.5000-0.0000 0.6124 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4902 -7.4902 -6.7040 -6.7040 -6.5512 -6.5512 0.6829 0.6829 0.9098 0.9098 0.9272 0.9272 8.8363 8.8363 8.8397 8.8397 10.5546 10.5546 10.5783 10.5783 k = 0.5000-0.0000 0.6124 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4902 -7.4902 -6.7040 -6.7040 -6.5512 -6.5512 0.6829 0.6829 0.9098 0.9098 0.9272 0.9272 8.8363 8.8363 8.8397 8.8397 10.5546 10.5546 10.5783 10.5783 k = 0.4926 0.0127 0.6124 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4901 -7.4901 -6.7038 -6.7038 -6.5513 -6.5513 0.6833 0.6833 0.9084 0.9084 0.9284 0.9284 8.7619 8.7619 8.9159 8.9159 10.5217 10.5217 10.6126 10.6126 k = 0.4853 0.0255 0.6124 ( 2490 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4899 -7.4899 -6.7033 -6.7033 -6.5517 -6.5517 0.6842 0.6842 0.9053 0.9053 0.9310 0.9310 8.6883 8.6883 8.9951 8.9951 10.4835 10.4835 10.6545 10.6545 k = 0.4779 0.0382 0.6124 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8472 -10.8472 -7.4896 -7.4896 -6.7023 -6.7023 -6.5524 -6.5524 0.6857 0.6857 0.9015 0.9015 0.9338 0.9338 8.6176 8.6176 9.0754 9.0754 10.4490 10.4490 10.6944 10.6944 k = 0.4706 0.0509 0.6124 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8473 -10.8473 -7.4893 -7.4893 -6.7011 -6.7011 -6.5533 -6.5533 0.6878 0.6878 0.8977 0.8977 0.9362 0.9362 8.5503 8.5503 9.1565 9.1565 10.4186 10.4186 10.7319 10.7319 k = 0.4632 0.0637 0.6124 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8474 -10.8474 -7.4888 -7.4888 -6.6995 -6.6995 -6.5545 -6.5545 0.6905 0.6905 0.8939 0.8939 0.9382 0.9382 8.4868 8.4868 9.2377 9.2377 10.3920 10.3920 10.7666 10.7666 k = 0.4559 0.0764 0.6124 ( 2498 PWs) bands (ev): -22.7068 -22.7068 -10.8476 -10.8476 -7.4884 -7.4884 -6.6977 -6.6977 -6.5559 -6.5559 0.6935 0.6935 0.8903 0.8903 0.9397 0.9397 8.4275 8.4275 9.3187 9.3187 10.3692 10.3692 10.7984 10.7984 k = 0.4485 0.0891 0.6124 ( 2499 PWs) bands (ev): -22.7068 -22.7068 -10.8477 -10.8477 -7.4879 -7.4879 -6.6957 -6.6957 -6.5575 -6.5575 0.6969 0.6969 0.8869 0.8869 0.9407 0.9407 8.3726 8.3726 9.3987 9.3987 10.3499 10.3499 10.8273 10.8273 k = 0.4412 0.1019 0.6124 ( 2499 PWs) bands (ev): -22.7069 -22.7069 -10.8478 -10.8478 -7.4873 -7.4873 -6.6936 -6.6936 -6.5592 -6.5592 0.7006 0.7006 0.8837 0.8837 0.9412 0.9412 8.3223 8.3223 9.4771 9.4771 10.3339 10.3339 10.8532 10.8532 k = 0.4338 0.1146 0.6124 ( 2501 PWs) bands (ev): -22.7069 -22.7069 -10.8480 -10.8480 -7.4868 -7.4868 -6.6913 -6.6913 -6.5611 -6.5611 0.7043 0.7043 0.8808 0.8808 0.9413 0.9413 8.2768 8.2768 9.5529 9.5529 10.3210 10.3210 10.8762 10.8762 k = 0.4265 0.1274 0.6124 ( 2497 PWs) bands (ev): -22.7069 -22.7069 -10.8481 -10.8481 -7.4863 -7.4863 -6.6890 -6.6890 -6.5630 -6.5630 0.7082 0.7082 0.8781 0.8781 0.9410 0.9410 8.2363 8.2363 9.6250 9.6250 10.3106 10.3106 10.8964 10.8964 k = 0.4191 0.1401 0.6124 ( 2496 PWs) bands (ev): -22.7070 -22.7070 -10.8482 -10.8482 -7.4859 -7.4859 -6.6868 -6.6868 -6.5649 -6.5649 0.7118 0.7118 0.8758 0.8758 0.9405 0.9405 8.2009 8.2009 9.6922 9.6922 10.3027 10.3027 10.9137 10.9137 k = 0.4118 0.1528 0.6124 ( 2499 PWs) bands (ev): -22.7070 -22.7070 -10.8484 -10.8484 -7.4855 -7.4855 -6.6847 -6.6847 -6.5666 -6.5666 0.7153 0.7153 0.8738 0.8738 0.9398 0.9398 8.1707 8.1707 9.7531 9.7531 10.2967 10.2967 10.9282 10.9282 k = 0.4044 0.1656 0.6124 ( 2497 PWs) bands (ev): -22.7070 -22.7070 -10.8485 -10.8485 -7.4851 -7.4851 -6.6828 -6.6828 -6.5682 -6.5682 0.7183 0.7183 0.8721 0.8721 0.9391 0.9391 8.1459 8.1459 9.8061 9.8061 10.2924 10.2924 10.9400 10.9400 k = 0.3971 0.1783 0.6124 ( 2494 PWs) bands (ev): -22.7071 -22.7071 -10.8485 -10.8485 -7.4848 -7.4848 -6.6813 -6.6813 -6.5696 -6.5696 0.7209 0.7209 0.8707 0.8707 0.9384 0.9384 8.1266 8.1266 9.8497 9.8497 10.2895 10.2895 10.9491 10.9491 k = 0.3897 0.1910 0.6124 ( 2496 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4846 -7.4846 -6.6801 -6.6801 -6.5706 -6.5706 0.7228 0.7228 0.8697 0.8697 0.9379 0.9379 8.1127 8.1127 9.8822 9.8822 10.2876 10.2876 10.9556 10.9556 k = 0.3824 0.2038 0.6124 ( 2494 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6793 -6.6793 -6.5713 -6.5713 0.7239 0.7239 0.8691 0.8691 0.9375 0.9375 8.1044 8.1044 9.9023 9.9023 10.2866 10.2866 10.9595 10.9595 k = 0.3750 0.2165 0.6124 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.3750 0.2165 0.6124 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.3676 0.2123 0.6004 ( 2494 PWs) bands (ev): -22.7072 -22.7072 -10.8522 -10.8522 -7.4802 -7.4802 -6.6740 -6.6740 -6.5671 -6.5671 0.6989 0.6989 0.8708 0.8708 0.9271 0.9271 8.1798 8.1798 9.8336 9.8336 10.3930 10.3930 10.9012 10.9012 k = 0.3603 0.2080 0.5884 ( 2498 PWs) bands (ev): -22.7073 -22.7073 -10.8557 -10.8557 -7.4758 -7.4758 -6.6687 -6.6687 -6.5626 -6.5626 0.6735 0.6735 0.8719 0.8719 0.9183 0.9183 8.2586 8.2586 9.7595 9.7595 10.5020 10.5020 10.8427 10.8427 k = 0.3529 0.2038 0.5764 ( 2492 PWs) bands (ev): -22.7074 -22.7074 -10.8592 -10.8592 -7.4713 -7.4713 -6.6633 -6.6633 -6.5581 -6.5581 0.6486 0.6486 0.8713 0.8713 0.9120 0.9120 8.3370 8.3370 9.6871 9.6871 10.6117 10.6117 10.7870 10.7870 k = 0.3456 0.1995 0.5643 ( 2500 PWs) bands (ev): -22.7076 -22.7076 -10.8627 -10.8627 -7.4668 -7.4668 -6.6578 -6.6578 -6.5535 -6.5535 0.6243 0.6243 0.8681 0.8681 0.9090 0.9090 8.4139 8.4139 9.6166 9.6166 10.7025 10.7025 10.7540 10.7540 k = 0.3382 0.1953 0.5523 ( 2504 PWs) bands (ev): -22.7078 -22.7078 -10.8661 -10.8661 -7.4622 -7.4622 -6.6522 -6.6522 -6.5489 -6.5489 0.6010 0.6010 0.8626 0.8626 0.9094 0.9094 8.4878 8.4878 9.5482 9.5482 10.6732 10.6732 10.8451 10.8451 k = 0.3309 0.1910 0.5403 ( 2512 PWs) bands (ev): -22.7079 -22.7079 -10.8695 -10.8695 -7.4576 -7.4576 -6.6465 -6.6465 -6.5444 -6.5444 0.5787 0.5787 0.8557 0.8557 0.9120 0.9120 8.5571 8.5571 9.4820 9.4820 10.6294 10.6294 10.9553 10.9553 k = 0.3235 0.1868 0.5283 ( 2508 PWs) bands (ev): -22.7082 -22.7082 -10.8727 -10.8727 -7.4530 -7.4530 -6.6408 -6.6408 -6.5399 -6.5399 0.5578 0.5578 0.8484 0.8484 0.9159 0.9159 8.6199 8.6199 9.4182 9.4182 10.5911 10.5911 11.0646 11.0646 k = 0.3162 0.1825 0.5163 ( 2504 PWs) bands (ev): -22.7084 -22.7084 -10.8758 -10.8758 -7.4484 -7.4484 -6.6350 -6.6350 -6.5354 -6.5354 0.5383 0.5383 0.8412 0.8412 0.9208 0.9208 8.6741 8.6741 9.3570 9.3570 10.5610 10.5610 11.1706 11.1706 k = 0.3088 0.1783 0.5043 ( 2496 PWs) bands (ev): -22.7087 -22.7087 -10.8787 -10.8787 -7.4439 -7.4439 -6.6292 -6.6292 -6.5311 -6.5311 0.5205 0.5205 0.8346 0.8346 0.9263 0.9263 8.7176 8.7176 9.2983 9.2983 10.5409 10.5409 11.2705 11.2705 k = 0.3015 0.1741 0.4923 ( 2500 PWs) bands (ev): -22.7090 -22.7090 -10.8815 -10.8815 -7.4394 -7.4394 -6.6234 -6.6234 -6.5268 -6.5268 0.5044 0.5044 0.8286 0.8286 0.9322 0.9322 8.7485 8.7485 9.2423 9.2423 10.5321 10.5321 11.2043 11.2043 k = 0.2941 0.1698 0.4803 ( 2500 PWs) bands (ev): -22.7093 -22.7093 -10.8841 -10.8841 -7.4350 -7.4350 -6.6177 -6.6177 -6.5227 -6.5227 0.4903 0.4903 0.8235 0.8235 0.9384 0.9384 8.7654 8.7654 9.1891 9.1891 10.5352 10.5352 11.1146 11.1146 k = 0.2868 0.1656 0.4683 ( 2500 PWs) bands (ev): -22.7097 -22.7097 -10.8865 -10.8865 -7.4307 -7.4307 -6.6120 -6.6120 -6.5188 -6.5188 0.4781 0.4781 0.8192 0.8192 0.9450 0.9450 8.7676 8.7676 9.1388 9.1388 10.5503 10.5503 11.0258 11.0258 k = 0.2794 0.1613 0.4563 ( 2508 PWs) bands (ev): -22.7101 -22.7101 -10.8887 -10.8887 -7.4265 -7.4265 -6.6064 -6.6064 -6.5150 -6.5150 0.4680 0.4680 0.8160 0.8160 0.9518 0.9518 8.7551 8.7551 9.0915 9.0915 10.5759 10.5759 10.9381 10.9381 k = 0.2721 0.1571 0.4443 ( 2505 PWs) bands (ev): -22.7105 -22.7105 -10.8906 -10.8906 -7.4225 -7.4225 -6.6008 -6.6008 -6.5114 -6.5114 0.4602 0.4602 0.8138 0.8138 0.9589 0.9589 8.7287 8.7287 9.0472 9.0472 10.6102 10.6102 10.8518 10.8518 k = 0.2647 0.1528 0.4323 ( 2501 PWs) bands (ev): -22.7109 -22.7109 -10.8923 -10.8923 -7.4185 -7.4185 -6.5953 -6.5953 -6.5081 -6.5081 0.4546 0.4546 0.8127 0.8127 0.9661 0.9661 8.6898 8.6898 9.0059 9.0059 10.6499 10.6499 10.7672 10.7672 k = 0.2574 0.1486 0.4203 ( 2501 PWs) bands (ev): -22.7114 -22.7114 -10.8938 -10.8938 -7.4148 -7.4148 -6.5899 -6.5899 -6.5049 -6.5049 0.4513 0.4513 0.8127 0.8127 0.9735 0.9735 8.6398 8.6398 8.9678 8.9678 10.6757 10.6757 10.7009 10.7009 k = 0.2500 0.1443 0.4082 ( 2493 PWs) bands (ev): -22.7119 -22.7119 -10.8951 -10.8951 -7.4111 -7.4111 -6.5846 -6.5846 -6.5020 -6.5020 0.4504 0.4504 0.8139 0.8139 0.9811 0.9811 8.5806 8.5806 8.9329 8.9329 10.5996 10.5996 10.7375 10.7375 k = 0.2426 0.1401 0.3962 ( 2505 PWs) bands (ev): -22.7124 -22.7124 -10.8961 -10.8961 -7.4077 -7.4077 -6.5795 -6.5795 -6.4994 -6.4994 0.4518 0.4518 0.8162 0.8162 0.9888 0.9888 8.5134 8.5134 8.9012 8.9012 10.5197 10.5197 10.7759 10.7759 k = 0.2353 0.1358 0.3842 ( 2497 PWs) bands (ev): -22.7130 -22.7130 -10.8968 -10.8968 -7.4045 -7.4045 -6.5745 -6.5745 -6.4969 -6.4969 0.4556 0.4556 0.8196 0.8196 0.9965 0.9965 8.4398 8.4398 8.8728 8.8728 10.4414 10.4414 10.8080 10.8080 k = 0.2279 0.1316 0.3722 ( 2497 PWs) bands (ev): -22.7135 -22.7135 -10.8973 -10.8973 -7.4014 -7.4014 -6.5696 -6.5696 -6.4948 -6.4948 0.4618 0.4618 0.8242 0.8242 1.0044 1.0044 8.3609 8.3609 8.8476 8.8476 10.3648 10.3648 10.8312 10.8312 k = 0.2206 0.1274 0.3602 ( 2493 PWs) bands (ev): -22.7141 -22.7141 -10.8975 -10.8975 -7.3985 -7.3985 -6.5649 -6.5649 -6.4929 -6.4929 0.4704 0.4704 0.8299 0.8299 1.0123 1.0123 8.2777 8.2777 8.8258 8.8258 10.2902 10.2902 10.8432 10.8432 k = 0.2132 0.1231 0.3482 ( 2501 PWs) bands (ev): -22.7147 -22.7147 -10.8975 -10.8975 -7.3959 -7.3959 -6.5604 -6.5604 -6.4912 -6.4912 0.4813 0.4813 0.8366 0.8366 1.0203 1.0203 8.1909 8.1909 8.8073 8.8073 10.2175 10.2175 10.8421 10.8421 k = 0.2059 0.1189 0.3362 ( 2507 PWs) bands (ev): -22.7154 -22.7154 -10.8973 -10.8973 -7.3934 -7.3934 -6.5560 -6.5560 -6.4898 -6.4898 0.4944 0.4944 0.8445 0.8445 1.0282 1.0282 8.1014 8.1014 8.7920 8.7920 10.1470 10.1470 10.8256 10.8256 k = 0.1985 0.1146 0.3242 ( 2507 PWs) bands (ev): -22.7160 -22.7160 -10.8968 -10.8968 -7.3911 -7.3911 -6.5518 -6.5518 -6.4887 -6.4887 0.5098 0.5098 0.8533 0.8533 1.0362 1.0362 8.0098 8.0098 8.7801 8.7801 10.0785 10.0785 10.7911 10.7911 k = 0.1912 0.1104 0.3122 ( 2509 PWs) bands (ev): -22.7167 -22.7167 -10.8962 -10.8962 -7.3890 -7.3890 -6.5477 -6.5477 -6.4878 -6.4878 0.5273 0.5273 0.8631 0.8631 1.0441 1.0441 7.9166 7.9166 8.7714 8.7714 10.0122 10.0122 10.7368 10.7368 k = 0.1838 0.1061 0.3002 ( 2509 PWs) bands (ev): -22.7173 -22.7173 -10.8953 -10.8953 -7.3872 -7.3872 -6.5438 -6.5438 -6.4871 -6.4871 0.5469 0.5469 0.8737 0.8737 1.0520 1.0520 7.8222 7.8222 8.7659 8.7659 9.9481 9.9481 10.6645 10.6645 k = 0.1765 0.1019 0.2882 ( 2511 PWs) bands (ev): -22.7180 -22.7180 -10.8942 -10.8942 -7.3855 -7.3855 -6.5401 -6.5401 -6.4867 -6.4867 0.5683 0.5683 0.8853 0.8853 1.0599 1.0599 7.7272 7.7272 8.7636 8.7636 9.8863 9.8863 10.5796 10.5796 k = 0.1691 0.0976 0.2762 ( 2511 PWs) bands (ev): -22.7187 -22.7187 -10.8930 -10.8930 -7.3840 -7.3840 -6.5366 -6.5366 -6.4864 -6.4864 0.5916 0.5916 0.8975 0.8975 1.0677 1.0677 7.6318 7.6318 8.7644 8.7644 9.8268 9.8268 10.4876 10.4876 k = 0.1618 0.0934 0.2642 ( 2511 PWs) bands (ev): -22.7194 -22.7194 -10.8916 -10.8916 -7.3827 -7.3827 -6.5333 -6.5333 -6.4864 -6.4864 0.6164 0.6164 0.9105 0.9105 1.0754 1.0754 7.5366 7.5366 8.7682 8.7682 9.7696 9.7696 10.3925 10.3925 k = 0.1544 0.0891 0.2522 ( 2507 PWs) bands (ev): -22.7201 -22.7201 -10.8901 -10.8901 -7.3816 -7.3816 -6.5301 -6.5301 -6.4865 -6.4865 0.6427 0.6427 0.9240 0.9240 1.0830 1.0830 7.4419 7.4419 8.7749 8.7749 9.7147 9.7147 10.2966 10.2966 k = 0.1471 0.0849 0.2401 ( 2519 PWs) bands (ev): -22.7207 -22.7207 -10.8884 -10.8884 -7.3806 -7.3806 -6.5271 -6.5271 -6.4868 -6.4868 0.6703 0.6703 0.9380 0.9380 1.0905 1.0905 7.3480 7.3480 8.7844 8.7844 9.6623 9.6623 10.2015 10.2015 k = 0.1397 0.0807 0.2281 ( 2519 PWs) bands (ev): -22.7214 -22.7214 -10.8867 -10.8867 -7.3798 -7.3798 -6.5243 -6.5243 -6.4873 -6.4873 0.6989 0.6989 0.9525 0.9525 1.0978 1.0978 7.2552 7.2552 8.7965 8.7965 9.6123 9.6123 10.1081 10.1081 k = 0.1324 0.0764 0.2161 ( 2515 PWs) bands (ev): -22.7221 -22.7221 -10.8848 -10.8848 -7.3792 -7.3792 -6.5216 -6.5216 -6.4878 -6.4878 0.7283 0.7283 0.9672 0.9672 1.1051 1.1051 7.1641 7.1641 8.8111 8.8111 9.5647 9.5647 10.0172 10.0172 k = 0.1250 0.0722 0.2041 ( 2521 PWs) bands (ev): -22.7227 -22.7227 -10.8830 -10.8830 -7.3786 -7.3786 -6.5192 -6.5192 -6.4885 -6.4885 0.7582 0.7582 0.9822 0.9822 1.1122 1.1122 7.0748 7.0748 8.8280 8.8280 9.5196 9.5196 9.9293 9.9293 k = 0.1176 0.0679 0.1921 ( 2519 PWs) bands (ev): -22.7233 -22.7233 -10.8810 -10.8810 -7.3782 -7.3782 -6.5168 -6.5168 -6.4893 -6.4893 0.7884 0.7884 0.9974 0.9974 1.1192 1.1192 6.9878 6.9878 8.8470 8.8470 9.4769 9.4769 9.8449 9.8449 k = 0.1103 0.0637 0.1801 ( 2523 PWs) bands (ev): -22.7240 -22.7240 -10.8791 -10.8791 -7.3779 -7.3779 -6.5147 -6.5147 -6.4901 -6.4901 0.8185 0.8185 1.0127 1.0127 1.1260 1.1260 6.9034 6.9034 8.8677 8.8677 9.4368 9.4368 9.7642 9.7642 k = 0.1029 0.0594 0.1681 ( 2519 PWs) bands (ev): -22.7245 -22.7245 -10.8771 -10.8771 -7.3777 -7.3777 -6.5127 -6.5127 -6.4910 -6.4910 0.8482 0.8482 1.0280 1.0280 1.1328 1.1328 6.8220 6.8220 8.8900 8.8900 9.3992 9.3992 9.6876 9.6876 k = 0.0956 0.0552 0.1561 ( 2525 PWs) bands (ev): -22.7251 -22.7251 -10.8752 -10.8752 -7.3776 -7.3776 -6.5109 -6.5109 -6.4919 -6.4919 0.8770 0.8770 1.0433 1.0433 1.1393 1.1393 6.7440 6.7440 8.9135 8.9135 9.3641 9.3641 9.6154 9.6154 k = 0.0882 0.0509 0.1441 ( 2525 PWs) bands (ev): -22.7256 -22.7256 -10.8734 -10.8734 -7.3776 -7.3776 -6.5092 -6.5092 -6.4928 -6.4928 0.9047 0.9047 1.0586 1.0586 1.1457 1.1457 6.6697 6.6697 8.9379 8.9379 9.3316 9.3316 9.5477 9.5477 k = 0.0809 0.0467 0.1321 ( 2525 PWs) bands (ev): -22.7261 -22.7261 -10.8716 -10.8716 -7.3776 -7.3776 -6.5076 -6.5076 -6.4938 -6.4938 0.9307 0.9307 1.0739 1.0739 1.1520 1.1520 6.5995 6.5995 8.9627 8.9627 9.3016 9.3016 9.4847 9.4847 k = 0.0735 0.0425 0.1201 ( 2519 PWs) bands (ev): -22.7266 -22.7266 -10.8699 -10.8699 -7.3776 -7.3776 -6.5062 -6.5062 -6.4947 -6.4947 0.9546 0.9546 1.0893 1.0893 1.1580 1.1580 6.5338 6.5338 8.9876 8.9876 9.2742 9.2742 9.4267 9.4267 k = 0.0662 0.0382 0.1081 ( 2509 PWs) bands (ev): -22.7270 -22.7270 -10.8682 -10.8682 -7.3777 -7.3777 -6.5050 -6.5050 -6.4955 -6.4955 0.9762 0.9762 1.1046 1.1046 1.1638 1.1638 6.4730 6.4730 9.0122 9.0122 9.2493 9.2493 9.3739 9.3739 k = 0.0588 0.0340 0.0961 ( 2509 PWs) bands (ev): -22.7274 -22.7274 -10.8668 -10.8668 -7.3778 -7.3778 -6.5039 -6.5039 -6.4963 -6.4963 0.9951 0.9951 1.1197 1.1197 1.1694 1.1694 6.4174 6.4174 9.0359 9.0359 9.2271 9.2271 9.3262 9.3262 k = 0.0515 0.0297 0.0841 ( 2509 PWs) bands (ev): -22.7278 -22.7278 -10.8654 -10.8654 -7.3780 -7.3780 -6.5029 -6.5029 -6.4971 -6.4971 1.0112 1.0112 1.1344 1.1344 1.1745 1.1745 6.3674 6.3674 9.0583 9.0583 9.2074 9.2074 9.2839 9.2839 k = 0.0441 0.0255 0.0720 ( 2509 PWs) bands (ev): -22.7281 -22.7281 -10.8642 -10.8642 -7.3781 -7.3781 -6.5021 -6.5021 -6.4978 -6.4978 1.0247 1.0247 1.1484 1.1484 1.1792 1.1792 6.3233 6.3233 9.0790 9.0790 9.1903 9.1903 9.2471 9.2471 k = 0.0368 0.0212 0.0600 ( 2501 PWs) bands (ev): -22.7283 -22.7283 -10.8632 -10.8632 -7.3782 -7.3782 -6.5014 -6.5014 -6.4984 -6.4984 1.0355 1.0355 1.1611 1.1611 1.1834 1.1834 6.2854 6.2854 9.0973 9.0973 9.1758 9.1758 9.2159 9.2159 k = 0.0294 0.0170 0.0480 ( 2493 PWs) bands (ev): -22.7285 -22.7285 -10.8623 -10.8623 -7.3783 -7.3783 -6.5008 -6.5008 -6.4989 -6.4989 1.0441 1.0441 1.1723 1.1723 1.1870 1.1870 6.2540 6.2540 9.1129 9.1129 9.1638 9.1638 9.1906 9.1906 k = 0.0221 0.0127 0.0360 ( 2483 PWs) bands (ev): -22.7287 -22.7287 -10.8616 -10.8616 -7.3784 -7.3784 -6.5004 -6.5004 -6.4993 -6.4993 1.0505 1.0505 1.1814 1.1814 1.1899 1.1899 6.2293 6.2293 9.1253 9.1253 9.1541 9.1541 9.1713 9.1713 k = 0.0147 0.0085 0.0240 ( 2471 PWs) bands (ev): -22.7288 -22.7288 -10.8611 -10.8611 -7.3785 -7.3785 -6.5000 -6.5000 -6.4996 -6.4996 1.0549 1.0549 1.1881 1.1881 1.1920 1.1920 6.2115 6.2115 9.1338 9.1338 9.1465 9.1465 9.1588 9.1588 k = 0.0074 0.0042 0.0120 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8608 -10.8608 -7.3785 -7.3785 -6.4998 -6.4998 -6.4997 -6.4997 1.0575 1.0575 1.1923 1.1923 1.1933 1.1933 6.2008 6.2008 9.1380 9.1380 9.1409 9.1409 9.1534 9.1534 k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8607 -10.8607 -7.3785 -7.3785 -6.4998 -6.4998 -6.4998 -6.4998 1.0584 1.0584 1.1937 1.1937 1.1937 1.1937 6.1972 6.1972 9.1388 9.1388 9.1388 9.1388 9.1523 9.1523 k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8607 -10.8607 -7.3785 -7.3785 -6.4998 -6.4998 -6.4998 -6.4998 1.0584 1.0584 1.1937 1.1937 1.1937 1.1937 6.1972 6.1972 9.1388 9.1388 9.1388 9.1388 9.1523 9.1523 k = 0.0119 0.0069 0.0049 ( 2445 PWs) bands (ev): -22.7289 -22.7289 -10.8608 -10.8608 -7.3785 -7.3785 -6.4998 -6.4998 -6.4998 -6.4998 1.0575 1.0575 1.1925 1.1925 1.1932 1.1932 6.2007 6.2007 9.1384 9.1384 9.1406 9.1406 9.1532 9.1532 k = 0.0238 0.0137 0.0097 ( 2472 PWs) bands (ev): -22.7288 -22.7288 -10.8611 -10.8611 -7.3785 -7.3785 -6.4999 -6.4999 -6.4997 -6.4997 1.0550 1.0550 1.1887 1.1887 1.1915 1.1915 6.2113 6.2113 9.1357 9.1357 9.1461 9.1461 9.1572 9.1572 k = 0.0357 0.0206 0.0146 ( 2490 PWs) bands (ev): -22.7287 -22.7287 -10.8616 -10.8616 -7.3784 -7.3784 -6.4999 -6.4999 -6.4997 -6.4997 1.0507 1.0507 1.1826 1.1826 1.1888 1.1888 6.2288 6.2288 9.1300 9.1300 9.1551 9.1551 9.1653 9.1653 k = 0.0476 0.0275 0.0194 ( 2508 PWs) bands (ev): -22.7286 -22.7286 -10.8623 -10.8623 -7.3783 -7.3783 -6.5001 -6.5001 -6.4996 -6.4996 1.0446 1.0446 1.1742 1.1742 1.1851 1.1851 6.2532 6.2532 9.1214 9.1214 9.1678 9.1678 9.1774 9.1774 k = 0.0595 0.0344 0.0243 ( 2514 PWs) bands (ev): -22.7283 -22.7283 -10.8631 -10.8631 -7.3782 -7.3782 -6.5002 -6.5002 -6.4995 -6.4995 1.0366 1.0366 1.1639 1.1639 1.1803 1.1803 6.2842 6.2842 9.1105 9.1105 9.1840 9.1840 9.1933 9.1933 k = 0.0714 0.0412 0.0292 ( 2514 PWs) bands (ev): -22.7281 -22.7281 -10.8642 -10.8642 -7.3780 -7.3780 -6.5004 -6.5004 -6.4993 -6.4993 1.0265 1.0265 1.1520 1.1520 1.1745 1.1745 6.3218 6.3218 9.0977 9.0977 9.2038 9.2038 9.2129 9.2129 k = 0.0833 0.0481 0.0340 ( 2514 PWs) bands (ev): -22.7278 -22.7278 -10.8654 -10.8654 -7.3779 -7.3779 -6.5006 -6.5006 -6.4992 -6.4992 1.0143 1.0143 1.1388 1.1388 1.1678 1.1678 6.3657 6.3657 9.0834 9.0834 9.2272 9.2272 9.2361 9.2361 k = 0.0952 0.0550 0.0389 ( 2514 PWs) bands (ev): -22.7274 -22.7274 -10.8668 -10.8668 -7.3777 -7.3777 -6.5009 -6.5009 -6.4990 -6.4990 0.9997 0.9997 1.1247 1.1247 1.1602 1.1602 6.4157 6.4157 9.0681 9.0681 9.2541 9.2541 9.2629 9.2629 k = 0.1071 0.0619 0.0437 ( 2508 PWs) bands (ev): -22.7271 -22.7271 -10.8683 -10.8683 -7.3774 -7.3774 -6.5012 -6.5012 -6.4988 -6.4988 0.9828 0.9828 1.1100 1.1100 1.1517 1.1517 6.4715 6.4715 9.0521 9.0521 9.2846 9.2846 9.2931 9.2931 k = 0.1190 0.0687 0.0486 ( 2508 PWs) bands (ev): -22.7266 -22.7266 -10.8700 -10.8700 -7.3772 -7.3772 -6.5015 -6.5015 -6.4986 -6.4986 0.9633 0.9633 1.0951 1.0951 1.1424 1.1424 6.5328 6.5328 9.0359 9.0359 9.3185 9.3185 9.3269 9.3269 k = 0.1310 0.0756 0.0535 ( 2508 PWs) bands (ev): -22.7262 -22.7262 -10.8719 -10.8719 -7.3769 -7.3769 -6.5018 -6.5018 -6.4983 -6.4983 0.9414 0.9414 1.0801 1.0801 1.1324 1.1324 6.5994 6.5994 9.0198 9.0198 9.3558 9.3558 9.3640 9.3640 k = 0.1429 0.0825 0.0583 ( 2526 PWs) bands (ev): -22.7257 -22.7257 -10.8739 -10.8739 -7.3766 -7.3766 -6.5021 -6.5021 -6.4981 -6.4981 0.9174 0.9174 1.0652 1.0652 1.1217 1.1217 6.6708 6.6708 9.0041 9.0041 9.3966 9.3966 9.4046 9.4046 k = 0.1548 0.0894 0.0632 ( 2523 PWs) bands (ev): -22.7252 -22.7252 -10.8760 -10.8760 -7.3763 -7.3763 -6.5025 -6.5025 -6.4978 -6.4978 0.8914 0.8914 1.0505 1.0505 1.1104 1.1104 6.7469 6.7469 8.9893 8.9893 9.4407 9.4407 9.4486 9.4486 k = 0.1667 0.0962 0.0680 ( 2523 PWs) bands (ev): -22.7246 -22.7246 -10.8782 -10.8782 -7.3760 -7.3760 -6.5029 -6.5029 -6.4975 -6.4975 0.8636 0.8636 1.0359 1.0359 1.0986 1.0986 6.8271 6.8271 8.9756 8.9756 9.4881 9.4881 9.4958 9.4958 k = 0.1786 0.1031 0.0729 ( 2523 PWs) bands (ev): -22.7241 -22.7241 -10.8805 -10.8805 -7.3757 -7.3757 -6.5033 -6.5033 -6.4972 -6.4972 0.8346 0.8346 1.0214 1.0214 1.0863 1.0863 6.9112 6.9112 8.9632 8.9632 9.5388 9.5388 9.5463 9.5463 k = 0.1905 0.1100 0.0778 ( 2526 PWs) bands (ev): -22.7235 -22.7235 -10.8828 -10.8828 -7.3753 -7.3753 -6.5038 -6.5038 -6.4969 -6.4969 0.8045 0.8045 1.0070 1.0070 1.0737 1.0737 6.9989 6.9989 8.9525 8.9525 9.5928 9.5928 9.6001 9.6001 k = 0.2024 0.1168 0.0826 ( 2520 PWs) bands (ev): -22.7229 -22.7229 -10.8853 -10.8853 -7.3750 -7.3750 -6.5042 -6.5042 -6.4966 -6.4966 0.7736 0.7736 0.9928 0.9928 1.0607 1.0607 7.0897 7.0897 8.9436 8.9436 9.6498 9.6498 9.6570 9.6570 k = 0.2143 0.1237 0.0875 ( 2514 PWs) bands (ev): -22.7222 -22.7222 -10.8878 -10.8878 -7.3746 -7.3746 -6.5046 -6.5046 -6.4962 -6.4962 0.7422 0.7422 0.9786 0.9786 1.0475 1.0475 7.1833 7.1833 8.9366 8.9366 9.7099 9.7099 9.7169 9.7169 k = 0.2262 0.1306 0.0923 ( 2514 PWs) bands (ev): -22.7216 -22.7216 -10.8903 -10.8903 -7.3743 -7.3743 -6.5051 -6.5051 -6.4959 -6.4959 0.7106 0.7106 0.9645 0.9645 1.0342 1.0342 7.2792 7.2792 8.9318 8.9318 9.7730 9.7730 9.7799 9.7799 k = 0.2381 0.1375 0.0972 ( 2517 PWs) bands (ev): -22.7209 -22.7209 -10.8929 -10.8929 -7.3739 -7.3739 -6.5055 -6.5055 -6.4956 -6.4956 0.6789 0.6789 0.9506 0.9506 1.0207 1.0207 7.3771 7.3771 8.9291 8.9291 9.8390 9.8390 9.8457 9.8457 k = 0.2500 0.1443 0.1021 ( 2511 PWs) bands (ev): -22.7203 -22.7203 -10.8955 -10.8955 -7.3736 -7.3736 -6.5060 -6.5060 -6.4952 -6.4952 0.6475 0.6475 0.9368 0.9368 1.0073 1.0073 7.4765 7.4765 8.9287 8.9287 9.9078 9.9078 9.9144 9.9144 k = 0.2619 0.1512 0.1069 ( 2505 PWs) bands (ev): -22.7197 -22.7197 -10.8981 -10.8981 -7.3732 -7.3732 -6.5065 -6.5065 -6.4949 -6.4949 0.6164 0.6164 0.9233 0.9233 0.9940 0.9940 7.5769 7.5769 8.9305 8.9305 9.9793 9.9793 9.9857 9.9857 k = 0.2738 0.1581 0.1118 ( 2502 PWs) bands (ev): -22.7190 -22.7190 -10.9006 -10.9006 -7.3729 -7.3729 -6.5069 -6.5069 -6.4945 -6.4945 0.5859 0.5859 0.9100 0.9100 0.9808 0.9808 7.6780 7.6780 8.9346 8.9346 10.0533 10.0533 10.0596 10.0596 k = 0.2857 0.1650 0.1166 ( 2496 PWs) bands (ev): -22.7184 -22.7184 -10.9032 -10.9032 -7.3725 -7.3725 -6.5074 -6.5074 -6.4942 -6.4942 0.5561 0.5561 0.8970 0.8970 0.9678 0.9678 7.7792 7.7792 8.9410 8.9410 10.1296 10.1296 10.1360 10.1360 k = 0.2976 0.1718 0.1215 ( 2497 PWs) bands (ev): -22.7177 -22.7177 -10.9056 -10.9056 -7.3722 -7.3722 -6.5078 -6.5078 -6.4939 -6.4939 0.5272 0.5272 0.8844 0.8844 0.9551 0.9551 7.8800 7.8800 8.9495 8.9495 10.2082 10.2082 10.2145 10.2145 k = 0.3095 0.1787 0.1264 ( 2491 PWs) bands (ev): -22.7171 -22.7171 -10.9081 -10.9081 -7.3719 -7.3719 -6.5082 -6.5082 -6.4936 -6.4936 0.4993 0.4993 0.8722 0.8722 0.9428 0.9428 7.9798 7.9798 8.9600 8.9600 10.2887 10.2887 10.2951 10.2951 k = 0.3214 0.1856 0.1312 ( 2482 PWs) bands (ev): -22.7165 -22.7165 -10.9104 -10.9104 -7.3716 -7.3716 -6.5087 -6.5087 -6.4932 -6.4932 0.4725 0.4725 0.8604 0.8604 0.9309 0.9309 8.0780 8.0780 8.9724 8.9724 10.3710 10.3710 10.3775 10.3775 k = 0.3333 0.1925 0.1361 ( 2473 PWs) bands (ev): -22.7160 -22.7160 -10.9127 -10.9127 -7.3713 -7.3713 -6.5091 -6.5091 -6.4929 -6.4929 0.4469 0.4469 0.8491 0.8491 0.9195 0.9195 8.1741 8.1741 8.9865 8.9865 10.4547 10.4547 10.4614 10.4614 k = 0.3452 0.1993 0.1409 ( 2482 PWs) bands (ev): -22.7154 -22.7154 -10.9149 -10.9149 -7.3710 -7.3710 -6.5094 -6.5094 -6.4927 -6.4927 0.4227 0.4227 0.8384 0.8384 0.9086 0.9086 8.2674 8.2674 9.0022 9.0022 10.5395 10.5395 10.5465 10.5465 k = 0.3571 0.2062 0.1458 ( 2482 PWs) bands (ev): -22.7149 -22.7149 -10.9169 -10.9169 -7.3707 -7.3707 -6.5098 -6.5098 -6.4924 -6.4924 0.3999 0.3999 0.8283 0.8283 0.8983 0.8983 8.3572 8.3572 9.0191 9.0191 10.6248 10.6248 10.6323 10.6323 k = 0.3690 0.2131 0.1507 ( 2482 PWs) bands (ev): -22.7144 -22.7144 -10.9189 -10.9189 -7.3705 -7.3705 -6.5101 -6.5101 -6.4921 -6.4921 0.3786 0.3786 0.8189 0.8189 0.8886 0.8886 8.4428 8.4428 9.0370 9.0370 10.7103 10.7103 10.7183 10.7183 k = 0.3810 0.2199 0.1555 ( 2494 PWs) bands (ev): -22.7140 -22.7140 -10.9207 -10.9207 -7.3702 -7.3702 -6.5105 -6.5105 -6.4919 -6.4919 0.3590 0.3590 0.8101 0.8101 0.8796 0.8796 8.5236 8.5236 9.0555 9.0555 10.7953 10.7953 10.8039 10.8039 k = 0.3929 0.2268 0.1604 ( 2482 PWs) bands (ev): -22.7135 -22.7135 -10.9223 -10.9223 -7.3700 -7.3700 -6.5107 -6.5107 -6.4917 -6.4917 0.3410 0.3410 0.8020 0.8020 0.8713 0.8713 8.5989 8.5989 9.0743 9.0743 10.8790 10.8790 10.8884 10.8884 k = 0.4048 0.2337 0.1652 ( 2479 PWs) bands (ev): -22.7131 -22.7131 -10.9239 -10.9239 -7.3698 -7.3698 -6.5110 -6.5110 -6.4915 -6.4915 0.3247 0.3247 0.7947 0.7947 0.8638 0.8638 8.6680 8.6680 9.0930 9.0930 10.9604 10.9604 10.9707 10.9707 k = 0.4167 0.2406 0.1701 ( 2485 PWs) bands (ev): -22.7128 -22.7128 -10.9252 -10.9252 -7.3696 -7.3696 -6.5113 -6.5113 -6.4913 -6.4913 0.3102 0.3102 0.7882 0.7882 0.8571 0.8571 8.7302 8.7302 9.1112 9.1112 11.0383 11.0383 11.0499 11.0499 k = 0.4286 0.2474 0.1750 ( 2485 PWs) bands (ev): -22.7125 -22.7125 -10.9264 -10.9264 -7.3695 -7.3695 -6.5115 -6.5115 -6.4911 -6.4911 0.2976 0.2976 0.7825 0.7825 0.8513 0.8513 8.7852 8.7852 9.1283 9.1283 11.1115 11.1115 11.1243 11.1243 k = 0.4405 0.2543 0.1798 ( 2482 PWs) bands (ev): -22.7122 -22.7122 -10.9274 -10.9274 -7.3694 -7.3694 -6.5116 -6.5116 -6.4910 -6.4910 0.2868 0.2868 0.7776 0.7776 0.8463 0.8463 8.8323 8.8323 9.1440 9.1440 11.1783 11.1783 11.1925 11.1925 k = 0.4524 0.2612 0.1847 ( 2482 PWs) bands (ev): -22.7120 -22.7120 -10.9283 -10.9283 -7.3692 -7.3692 -6.5118 -6.5118 -6.4909 -6.4909 0.2780 0.2780 0.7736 0.7736 0.8421 0.8421 8.8713 8.8713 9.1577 9.1577 11.2369 11.2369 11.2524 11.2524 k = 0.4643 0.2681 0.1895 ( 2494 PWs) bands (ev): -22.7119 -22.7119 -10.9289 -10.9289 -7.3692 -7.3692 -6.5119 -6.5119 -6.4908 -6.4908 0.2711 0.2711 0.7705 0.7705 0.8389 0.8389 8.9018 8.9018 9.1689 9.1689 11.2853 11.2853 11.3021 11.3021 k = 0.4762 0.2749 0.1944 ( 2494 PWs) bands (ev): -22.7117 -22.7117 -10.9294 -10.9294 -7.3691 -7.3691 -6.5120 -6.5120 -6.4907 -6.4907 0.2661 0.2661 0.7682 0.7682 0.8366 0.8366 8.9236 8.9236 9.1773 9.1773 11.3215 11.3215 11.3395 11.3395 k = 0.4881 0.2818 0.1993 ( 2494 PWs) bands (ev): -22.7117 -22.7117 -10.9297 -10.9297 -7.3691 -7.3691 -6.5120 -6.5120 -6.4907 -6.4907 0.2631 0.2631 0.7669 0.7669 0.8352 0.8352 8.9368 8.9368 9.1825 9.1825 11.3441 11.3441 11.3627 11.3627 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -22.7116 -22.7116 -10.9298 -10.9298 -7.3691 -7.3691 -6.5121 -6.5121 -6.4907 -6.4907 0.2621 0.2621 0.7664 0.7664 0.8347 0.8347 8.9412 8.9412 9.1842 9.1842 11.3517 11.3517 11.3706 11.3706 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -22.7116 -22.7116 -10.9298 -10.9298 -7.3691 -7.3691 -6.5121 -6.5121 -6.4907 -6.4907 0.2621 0.2621 0.7664 0.7664 0.8347 0.8347 8.9412 8.9412 9.1842 9.1842 11.3517 11.3517 11.3706 11.3706 k = 0.5042 0.2766 0.2109 ( 2494 PWs) bands (ev): -22.7116 -22.7116 -10.9296 -10.9296 -7.3693 -7.3693 -6.5123 -6.5123 -6.4910 -6.4910 0.2630 0.2630 0.7667 0.7667 0.8349 0.8349 8.9412 8.9412 9.1838 9.1838 11.3505 11.3505 11.3696 11.3696 k = 0.5083 0.2646 0.2177 ( 2496 PWs) bands (ev): -22.7116 -22.7116 -10.9291 -10.9291 -7.3700 -7.3700 -6.5131 -6.5131 -6.4918 -6.4918 0.2658 0.2658 0.7674 0.7674 0.8355 0.8355 8.9411 8.9411 9.1826 9.1826 11.3460 11.3460 11.3675 11.3675 k = 0.5125 0.2526 0.2245 ( 2498 PWs) bands (ev): -22.7115 -22.7115 -10.9283 -10.9283 -7.3711 -7.3711 -6.5145 -6.5145 -6.4932 -6.4932 0.2703 0.2703 0.7685 0.7685 0.8365 0.8365 8.9410 8.9410 9.1806 9.1806 11.3366 11.3366 11.3662 11.3662 k = 0.5167 0.2406 0.2313 ( 2494 PWs) bands (ev): -22.7115 -22.7115 -10.9272 -10.9272 -7.3727 -7.3727 -6.5165 -6.5165 -6.4950 -6.4950 0.2766 0.2766 0.7701 0.7701 0.8378 0.8378 8.9408 8.9408 9.1778 9.1778 11.3222 11.3222 11.3664 11.3664 k = 0.5208 0.2285 0.2381 ( 2495 PWs) bands (ev): -22.7114 -22.7114 -10.9258 -10.9258 -7.3748 -7.3748 -6.5192 -6.5192 -6.4971 -6.4971 0.2847 0.2847 0.7721 0.7721 0.8396 0.8396 8.9403 8.9403 9.1742 9.1742 11.3032 11.3032 11.3679 11.3679 k = 0.5250 0.2165 0.2449 ( 2495 PWs) bands (ev): -22.7113 -22.7113 -10.9240 -10.9240 -7.3773 -7.3773 -6.5225 -6.5225 -6.4995 -6.4995 0.2943 0.2943 0.7745 0.7745 0.8416 0.8416 8.9393 8.9393 9.1701 9.1701 11.2806 11.2806 11.3706 11.3706 k = 0.5292 0.2045 0.2518 ( 2494 PWs) bands (ev): -22.7111 -22.7111 -10.9220 -10.9220 -7.3802 -7.3802 -6.5267 -6.5267 -6.5021 -6.5021 0.3055 0.3055 0.7773 0.7773 0.8440 0.8440 8.9373 8.9373 9.1657 9.1657 11.2549 11.2549 11.3747 11.3747 k = 0.5333 0.1925 0.2586 ( 2490 PWs) bands (ev): -22.7110 -22.7110 -10.9197 -10.9197 -7.3834 -7.3834 -6.5316 -6.5316 -6.5047 -6.5047 0.3182 0.3182 0.7806 0.7806 0.8468 0.8468 8.9339 8.9339 9.1617 9.1617 11.2267 11.2267 11.3804 11.3804 k = 0.5375 0.1804 0.2654 ( 2492 PWs) bands (ev): -22.7108 -22.7108 -10.9172 -10.9172 -7.3871 -7.3871 -6.5372 -6.5372 -6.5074 -6.5074 0.3322 0.3322 0.7841 0.7841 0.8498 0.8498 8.9280 8.9280 9.1589 9.1589 11.1965 11.1965 11.3878 11.3878 k = 0.5417 0.1684 0.2722 ( 2489 PWs) bands (ev): -22.7107 -22.7107 -10.9144 -10.9144 -7.3911 -7.3911 -6.5434 -6.5434 -6.5102 -6.5102 0.3475 0.3475 0.7881 0.7881 0.8531 0.8531 8.9188 8.9188 9.1582 9.1582 11.1649 11.1649 11.3970 11.3970 k = 0.5458 0.1564 0.2790 ( 2490 PWs) bands (ev): -22.7105 -22.7105 -10.9114 -10.9114 -7.3954 -7.3954 -6.5502 -6.5502 -6.5131 -6.5131 0.3639 0.3639 0.7923 0.7923 0.8566 0.8566 8.9054 8.9054 9.1608 9.1608 11.1324 11.1324 11.4084 11.4084 k = 0.5500 0.1443 0.2858 ( 2488 PWs) bands (ev): -22.7103 -22.7103 -10.9082 -10.9082 -7.4000 -7.4000 -6.5575 -6.5575 -6.5160 -6.5160 0.3813 0.3813 0.7969 0.7969 0.8604 0.8604 8.8872 8.8872 9.1672 9.1672 11.0995 11.0995 11.4221 11.4221 k = 0.5542 0.1323 0.2926 ( 2493 PWs) bands (ev): -22.7101 -22.7101 -10.9049 -10.9049 -7.4048 -7.4048 -6.5652 -6.5652 -6.5190 -6.5190 0.3996 0.3996 0.8017 0.8017 0.8643 0.8643 8.8638 8.8638 9.1781 9.1781 11.0667 11.0667 11.4381 11.4381 k = 0.5583 0.1203 0.2994 ( 2493 PWs) bands (ev): -22.7099 -22.7099 -10.9014 -10.9014 -7.4099 -7.4099 -6.5731 -6.5731 -6.5221 -6.5221 0.4186 0.4186 0.8067 0.8067 0.8683 0.8683 8.8355 8.8355 9.1936 9.1936 11.0345 11.0345 11.4566 11.4566 k = 0.5625 0.1083 0.3062 ( 2502 PWs) bands (ev): -22.7097 -22.7097 -10.8978 -10.8978 -7.4151 -7.4151 -6.5813 -6.5813 -6.5252 -6.5252 0.4382 0.4382 0.8120 0.8120 0.8724 0.8724 8.8026 8.8026 9.2135 9.2135 11.0034 11.0034 11.4777 11.4777 k = 0.5667 0.0962 0.3130 ( 2490 PWs) bands (ev): -22.7094 -22.7094 -10.8941 -10.8941 -7.4205 -7.4205 -6.5896 -6.5896 -6.5284 -6.5284 0.4583 0.4583 0.8174 0.8174 0.8766 0.8766 8.7657 8.7657 9.2377 9.2377 10.9738 10.9738 11.4340 11.4340 k = 0.5708 0.0842 0.3198 ( 2495 PWs) bands (ev): -22.7092 -22.7092 -10.8904 -10.8904 -7.4259 -7.4259 -6.5979 -6.5979 -6.5316 -6.5316 0.4787 0.4787 0.8229 0.8229 0.8808 0.8808 8.7253 8.7253 9.2660 9.2660 10.9462 10.9462 11.3548 11.3548 k = 0.5750 0.0722 0.3266 ( 2497 PWs) bands (ev): -22.7090 -22.7090 -10.8866 -10.8866 -7.4314 -7.4314 -6.6061 -6.6061 -6.5348 -6.5348 0.4993 0.4993 0.8286 0.8286 0.8849 0.8849 8.6820 8.6820 9.2982 9.2982 10.9209 10.9209 11.2750 11.2750 k = 0.5792 0.0601 0.3334 ( 2499 PWs) bands (ev): -22.7088 -22.7088 -10.8828 -10.8828 -7.4369 -7.4369 -6.6143 -6.6143 -6.5381 -6.5381 0.5200 0.5200 0.8342 0.8342 0.8890 0.8890 8.6364 8.6364 9.3342 9.3342 10.8983 10.8983 11.1947 11.1947 k = 0.5833 0.0481 0.3402 ( 2501 PWs) bands (ev): -22.7086 -22.7086 -10.8790 -10.8790 -7.4424 -7.4424 -6.6222 -6.6222 -6.5414 -6.5414 0.5407 0.5407 0.8398 0.8398 0.8929 0.8929 8.5889 8.5889 9.3739 9.3739 10.8785 10.8785 11.1143 11.1143 k = 0.5875 0.0361 0.3470 ( 2495 PWs) bands (ev): -22.7083 -22.7083 -10.8753 -10.8753 -7.4477 -7.4477 -6.6299 -6.6299 -6.5447 -6.5447 0.5612 0.5612 0.8453 0.8453 0.8968 0.8968 8.5401 8.5401 9.4170 9.4170 10.8612 10.8612 11.0344 11.0344 k = 0.5917 0.0241 0.3538 ( 2503 PWs) bands (ev): -22.7081 -22.7081 -10.8717 -10.8717 -7.4529 -7.4529 -6.6373 -6.6373 -6.5480 -6.5480 0.5815 0.5815 0.8506 0.8506 0.9006 0.9006 8.4903 8.4903 9.4636 9.4636 10.8442 10.8442 10.9576 10.9576 k = 0.5958 0.0120 0.3606 ( 2507 PWs) bands (ev): -22.7080 -22.7080 -10.8682 -10.8682 -7.4579 -7.4579 -6.6443 -6.6443 -6.5512 -6.5512 0.6015 0.6015 0.8556 0.8556 0.9043 0.9043 8.4399 8.4399 9.5133 9.5133 10.8159 10.8159 10.8959 10.8959 k = 0.6000-0.0000 0.3674 ( 2503 PWs) bands (ev): -22.7078 -22.7078 -10.8648 -10.8648 -7.4627 -7.4627 -6.6509 -6.6509 -6.5544 -6.5544 0.6210 0.6210 0.8600 0.8600 0.9081 0.9081 8.3895 8.3895 9.5662 9.5662 10.7561 10.7561 10.8701 10.8701 k = 0.6042-0.0120 0.3742 ( 2501 PWs) bands (ev): -22.7076 -22.7076 -10.8616 -10.8616 -7.4673 -7.4673 -6.6570 -6.6570 -6.5575 -6.5575 0.6401 0.6401 0.8638 0.8638 0.9120 0.9120 8.3392 8.3392 9.6218 9.6218 10.6786 10.6786 10.8666 10.8666 k = 0.6083-0.0241 0.3810 ( 2499 PWs) bands (ev): -22.7075 -22.7075 -10.8586 -10.8586 -7.4715 -7.4715 -6.6626 -6.6626 -6.5605 -6.5605 0.6585 0.6585 0.8667 0.8667 0.9162 0.9162 8.2895 8.2895 9.6798 9.6798 10.5967 10.5967 10.8727 10.8727 k = 0.6125-0.0361 0.3878 ( 2499 PWs) bands (ev): -22.7073 -22.7073 -10.8557 -10.8557 -7.4753 -7.4753 -6.6676 -6.6676 -6.5635 -6.5635 0.6763 0.6763 0.8687 0.8687 0.9209 0.9209 8.2406 8.2406 9.7395 9.7395 10.5140 10.5140 10.8857 10.8857 k = 0.6167-0.0481 0.3946 ( 2496 PWs) bands (ev): -22.7072 -22.7072 -10.8531 -10.8531 -7.4788 -7.4788 -6.6721 -6.6721 -6.5663 -6.5663 0.6933 0.6933 0.8697 0.8697 0.9259 0.9259 8.1928 8.1928 9.7999 9.7999 10.4323 10.4323 10.9048 10.9048 k = 0.6208-0.0601 0.4014 ( 2498 PWs) bands (ev): -22.7072 -22.7072 -10.8508 -10.8508 -7.4818 -7.4818 -6.6759 -6.6759 -6.5690 -6.5690 0.7093 0.7093 0.8697 0.8697 0.9314 0.9314 8.1464 8.1464 9.8584 9.8584 10.3544 10.3544 10.9299 10.9299 k = 0.6250-0.0722 0.4082 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.6250-0.0722 0.4082 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.6176-0.0679 0.4203 ( 2494 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6793 -6.6793 -6.5713 -6.5713 0.7239 0.7239 0.8691 0.8691 0.9375 0.9375 8.1044 8.1044 9.9023 9.9023 10.2866 10.2866 10.9595 10.9595 k = 0.6103-0.0637 0.4323 ( 2496 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4846 -7.4846 -6.6801 -6.6801 -6.5706 -6.5706 0.7228 0.7228 0.8697 0.8697 0.9379 0.9379 8.1127 8.1127 9.8822 9.8822 10.2876 10.2876 10.9556 10.9556 k = 0.6029-0.0594 0.4443 ( 2494 PWs) bands (ev): -22.7071 -22.7071 -10.8485 -10.8485 -7.4848 -7.4848 -6.6813 -6.6813 -6.5696 -6.5696 0.7209 0.7209 0.8707 0.8707 0.9384 0.9384 8.1266 8.1266 9.8497 9.8497 10.2895 10.2895 10.9491 10.9491 k = 0.5956-0.0552 0.4563 ( 2497 PWs) bands (ev): -22.7070 -22.7070 -10.8485 -10.8485 -7.4851 -7.4851 -6.6828 -6.6828 -6.5682 -6.5682 0.7183 0.7183 0.8721 0.8721 0.9391 0.9391 8.1459 8.1459 9.8061 9.8061 10.2924 10.2924 10.9400 10.9400 k = 0.5882-0.0509 0.4683 ( 2499 PWs) bands (ev): -22.7070 -22.7070 -10.8484 -10.8484 -7.4855 -7.4855 -6.6847 -6.6847 -6.5666 -6.5666 0.7153 0.7153 0.8738 0.8738 0.9398 0.9398 8.1707 8.1707 9.7531 9.7531 10.2967 10.2967 10.9282 10.9282 k = 0.5809-0.0467 0.4803 ( 2496 PWs) bands (ev): -22.7070 -22.7070 -10.8482 -10.8482 -7.4859 -7.4859 -6.6868 -6.6868 -6.5649 -6.5649 0.7118 0.7118 0.8758 0.8758 0.9405 0.9405 8.2009 8.2009 9.6922 9.6922 10.3027 10.3027 10.9137 10.9137 k = 0.5735-0.0425 0.4923 ( 2497 PWs) bands (ev): -22.7069 -22.7069 -10.8481 -10.8481 -7.4863 -7.4863 -6.6890 -6.6890 -6.5630 -6.5630 0.7082 0.7082 0.8781 0.8781 0.9410 0.9410 8.2363 8.2363 9.6250 9.6250 10.3106 10.3106 10.8964 10.8964 k = 0.5662-0.0382 0.5043 ( 2501 PWs) bands (ev): -22.7069 -22.7069 -10.8480 -10.8480 -7.4868 -7.4868 -6.6913 -6.6913 -6.5611 -6.5611 0.7043 0.7043 0.8808 0.8808 0.9413 0.9413 8.2768 8.2768 9.5529 9.5529 10.3210 10.3210 10.8762 10.8762 k = 0.5588-0.0340 0.5163 ( 2499 PWs) bands (ev): -22.7069 -22.7069 -10.8478 -10.8478 -7.4873 -7.4873 -6.6936 -6.6936 -6.5592 -6.5592 0.7006 0.7006 0.8837 0.8837 0.9412 0.9412 8.3223 8.3223 9.4771 9.4771 10.3339 10.3339 10.8532 10.8532 k = 0.5515-0.0297 0.5283 ( 2499 PWs) bands (ev): -22.7068 -22.7068 -10.8477 -10.8477 -7.4879 -7.4879 -6.6957 -6.6957 -6.5575 -6.5575 0.6969 0.6969 0.8869 0.8869 0.9407 0.9407 8.3726 8.3726 9.3987 9.3987 10.3499 10.3499 10.8273 10.8273 k = 0.5441-0.0255 0.5403 ( 2498 PWs) bands (ev): -22.7068 -22.7068 -10.8476 -10.8476 -7.4884 -7.4884 -6.6977 -6.6977 -6.5559 -6.5559 0.6935 0.6935 0.8903 0.8903 0.9397 0.9397 8.4275 8.4275 9.3187 9.3187 10.3692 10.3692 10.7984 10.7984 k = 0.5368-0.0212 0.5523 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8474 -10.8474 -7.4888 -7.4888 -6.6995 -6.6995 -6.5545 -6.5545 0.6905 0.6905 0.8939 0.8939 0.9382 0.9382 8.4868 8.4868 9.2377 9.2377 10.3920 10.3920 10.7666 10.7666 k = 0.5294-0.0170 0.5643 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8473 -10.8473 -7.4893 -7.4893 -6.7011 -6.7011 -6.5533 -6.5533 0.6878 0.6878 0.8977 0.8977 0.9362 0.9362 8.5503 8.5503 9.1565 9.1565 10.4186 10.4186 10.7319 10.7319 k = 0.5221-0.0127 0.5764 ( 2492 PWs) bands (ev): -22.7067 -22.7067 -10.8472 -10.8472 -7.4896 -7.4896 -6.7023 -6.7023 -6.5524 -6.5524 0.6857 0.6857 0.9015 0.9015 0.9338 0.9338 8.6176 8.6176 9.0754 9.0754 10.4490 10.4490 10.6944 10.6944 k = 0.5147-0.0085 0.5884 ( 2490 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4899 -7.4899 -6.7033 -6.7033 -6.5517 -6.5517 0.6842 0.6842 0.9053 0.9053 0.9310 0.9310 8.6883 8.6883 8.9951 8.9951 10.4835 10.4835 10.6545 10.6545 k = 0.5074-0.0042 0.6004 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4901 -7.4901 -6.7038 -6.7038 -6.5513 -6.5513 0.6833 0.6833 0.9084 0.9084 0.9284 0.9284 8.7619 8.7619 8.9159 8.9159 10.5217 10.5217 10.6126 10.6126 k = 0.5000-0.0000 0.6124 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4902 -7.4902 -6.7040 -6.7040 -6.5512 -6.5512 0.6829 0.6829 0.9098 0.9098 0.9272 0.9272 8.8363 8.8363 8.8397 8.8397 10.5546 10.5546 10.5783 10.5783 k = 0.5000-0.0000 0.6124 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8471 -10.8471 -7.4902 -7.4902 -6.7040 -6.7040 -6.5512 -6.5512 0.6829 0.6829 0.9098 0.9098 0.9272 0.9272 8.8363 8.8363 8.8397 8.8397 10.5546 10.5546 10.5783 10.5783 k = 0.5000 0.0085 0.6004 ( 2488 PWs) bands (ev): -22.7066 -22.7066 -10.8473 -10.8473 -7.4899 -7.4899 -6.7036 -6.7036 -6.5511 -6.5511 0.6822 0.6822 0.9093 0.9093 0.9271 0.9271 8.8369 8.8369 8.8404 8.8404 10.5568 10.5568 10.5799 10.5799 k = 0.5000 0.0170 0.5884 ( 2494 PWs) bands (ev): -22.7067 -22.7067 -10.8478 -10.8478 -7.4891 -7.4891 -6.7023 -6.7023 -6.5509 -6.5509 0.6799 0.6799 0.9076 0.9076 0.9268 0.9268 8.8384 8.8384 8.8427 8.8427 10.5635 10.5635 10.5846 10.5846 k = 0.5000 0.0255 0.5764 ( 2496 PWs) bands (ev): -22.7067 -22.7067 -10.8487 -10.8487 -7.4877 -7.4877 -6.7003 -6.7003 -6.5504 -6.5504 0.6761 0.6761 0.9050 0.9050 0.9263 0.9263 8.8405 8.8405 8.8470 8.8470 10.5745 10.5745 10.5924 10.5924 k = 0.5000 0.0340 0.5643 ( 2494 PWs) bands (ev): -22.7068 -22.7068 -10.8500 -10.8500 -7.4858 -7.4858 -6.6974 -6.6974 -6.5498 -6.5498 0.6707 0.6707 0.9015 0.9015 0.9254 0.9254 8.8430 8.8430 8.8533 8.8533 10.5898 10.5898 10.6032 10.6032 k = 0.5000 0.0425 0.5523 ( 2494 PWs) bands (ev): -22.7069 -22.7069 -10.8516 -10.8516 -7.4834 -7.4834 -6.6937 -6.6937 -6.5490 -6.5490 0.6639 0.6639 0.8973 0.8973 0.9241 0.9241 8.8461 8.8461 8.8613 8.8613 10.6093 10.6093 10.6170 10.6170 k = 0.5000 0.0509 0.5403 ( 2498 PWs) bands (ev): -22.7070 -22.7070 -10.8535 -10.8535 -7.4806 -7.4806 -6.6892 -6.6892 -6.5481 -6.5481 0.6555 0.6555 0.8925 0.8925 0.9224 0.9224 8.8497 8.8497 8.8710 8.8710 10.6319 10.6319 10.6348 10.6348 k = 0.5000 0.0594 0.5283 ( 2496 PWs) bands (ev): -22.7071 -22.7071 -10.8557 -10.8557 -7.4772 -7.4772 -6.6841 -6.6841 -6.5470 -6.5470 0.6456 0.6456 0.8873 0.8873 0.9202 0.9202 8.8538 8.8538 8.8823 8.8823 10.6521 10.6521 10.6615 10.6615 k = 0.5000 0.0679 0.5163 ( 2498 PWs) bands (ev): -22.7073 -22.7073 -10.8582 -10.8582 -7.4735 -7.4735 -6.6782 -6.6782 -6.5457 -6.5457 0.6343 0.6343 0.8816 0.8816 0.9177 0.9177 8.8584 8.8584 8.8949 8.8949 10.6739 10.6739 10.6932 10.6932 k = 0.5000 0.0764 0.5043 ( 2494 PWs) bands (ev): -22.7074 -22.7074 -10.8610 -10.8610 -7.4694 -7.4694 -6.6718 -6.6718 -6.5443 -6.5443 0.6216 0.6216 0.8757 0.8757 0.9148 0.9148 8.8634 8.8634 8.9087 8.9087 10.6979 10.6979 10.7286 10.7286 k = 0.5000 0.0849 0.4923 ( 2486 PWs) bands (ev): -22.7076 -22.7076 -10.8640 -10.8640 -7.4649 -7.4649 -6.6647 -6.6647 -6.5427 -6.5427 0.6075 0.6075 0.8695 0.8695 0.9116 0.9116 8.8688 8.8688 8.9237 8.9237 10.7239 10.7239 10.7676 10.7676 k = 0.5000 0.0934 0.4803 ( 2492 PWs) bands (ev): -22.7078 -22.7078 -10.8673 -10.8673 -7.4601 -7.4601 -6.6571 -6.6571 -6.5410 -6.5410 0.5922 0.5922 0.8632 0.8632 0.9081 0.9081 8.8744 8.8744 8.9395 8.9395 10.7518 10.7518 10.8099 10.8099 k = 0.5000 0.1019 0.4683 ( 2486 PWs) bands (ev): -22.7080 -22.7080 -10.8706 -10.8706 -7.4551 -7.4551 -6.6491 -6.6491 -6.5392 -6.5392 0.5758 0.5758 0.8568 0.8568 0.9043 0.9043 8.8802 8.8802 8.9559 8.9559 10.7813 10.7813 10.8552 10.8552 k = 0.5000 0.1104 0.4563 ( 2486 PWs) bands (ev): -22.7082 -22.7082 -10.8742 -10.8742 -7.4498 -7.4498 -6.6407 -6.6407 -6.5372 -6.5372 0.5583 0.5583 0.8504 0.8504 0.9003 0.9003 8.8861 8.8861 8.9729 8.9729 10.8122 10.8122 10.9030 10.9030 k = 0.5000 0.1189 0.4443 ( 2488 PWs) bands (ev): -22.7084 -22.7084 -10.8779 -10.8779 -7.4444 -7.4444 -6.6320 -6.6320 -6.5351 -6.5351 0.5401 0.5401 0.8441 0.8441 0.8962 0.8962 8.8920 8.8920 8.9902 8.9902 10.8441 10.8441 10.9531 10.9531 k = 0.5000 0.1274 0.4323 ( 2488 PWs) bands (ev): -22.7087 -22.7087 -10.8816 -10.8816 -7.4389 -7.4389 -6.6230 -6.6230 -6.5329 -6.5329 0.5211 0.5211 0.8377 0.8377 0.8918 0.8918 8.8978 8.8978 9.0076 9.0076 10.8769 10.8769 11.0047 11.0047 k = 0.5000 0.1358 0.4203 ( 2490 PWs) bands (ev): -22.7089 -22.7089 -10.8854 -10.8854 -7.4333 -7.4333 -6.6139 -6.6139 -6.5306 -6.5306 0.5017 0.5017 0.8315 0.8315 0.8874 0.8874 8.9035 8.9035 9.0248 9.0248 10.9102 10.9102 11.0571 11.0571 k = 0.5000 0.1443 0.4082 ( 2494 PWs) bands (ev): -22.7091 -22.7091 -10.8892 -10.8892 -7.4277 -7.4277 -6.6047 -6.6047 -6.5282 -6.5282 0.4820 0.4820 0.8255 0.8255 0.8830 0.8830 8.9089 8.9089 9.0417 9.0417 10.9438 10.9438 11.1095 11.1095 k = 0.5000 0.1528 0.3962 ( 2500 PWs) bands (ev): -22.7094 -22.7094 -10.8931 -10.8931 -7.4221 -7.4221 -6.5955 -6.5955 -6.5257 -6.5257 0.4621 0.4621 0.8196 0.8196 0.8785 0.8785 8.9140 8.9140 9.0581 9.0581 10.9776 10.9776 11.1605 11.1605 k = 0.5000 0.1613 0.3842 ( 2488 PWs) bands (ev): -22.7096 -22.7096 -10.8968 -10.8968 -7.4166 -7.4166 -6.5863 -6.5863 -6.5232 -6.5232 0.4423 0.4423 0.8138 0.8138 0.8741 0.8741 8.9186 8.9186 9.0738 9.0738 11.0112 11.0112 11.2086 11.2086 k = 0.5000 0.1698 0.3722 ( 2488 PWs) bands (ev): -22.7098 -22.7098 -10.9005 -10.9005 -7.4112 -7.4112 -6.5774 -6.5774 -6.5206 -6.5206 0.4227 0.4227 0.8083 0.8083 0.8697 0.8697 8.9229 8.9229 9.0887 9.0887 11.0446 11.0446 11.2520 11.2520 k = 0.5000 0.1783 0.3602 ( 2490 PWs) bands (ev): -22.7100 -22.7100 -10.9041 -10.9041 -7.4060 -7.4060 -6.5687 -6.5687 -6.5181 -6.5181 0.4035 0.4035 0.8030 0.8030 0.8655 0.8655 8.9267 8.9267 9.1026 9.1026 11.0775 11.0775 11.2887 11.2887 k = 0.5000 0.1868 0.3482 ( 2490 PWs) bands (ev): -22.7102 -22.7102 -10.9075 -10.9075 -7.4010 -7.4010 -6.5604 -6.5604 -6.5155 -6.5155 0.3850 0.3850 0.7980 0.7980 0.8614 0.8614 8.9299 8.9299 9.1155 9.1155 11.1098 11.1098 11.3177 11.3177 k = 0.5000 0.1953 0.3362 ( 2492 PWs) bands (ev): -22.7105 -22.7105 -10.9108 -10.9108 -7.3963 -7.3963 -6.5525 -6.5525 -6.5128 -6.5128 0.3672 0.3672 0.7933 0.7933 0.8575 0.8575 8.9327 8.9327 9.1273 9.1273 11.1414 11.1414 11.3384 11.3384 k = 0.5000 0.2038 0.3242 ( 2494 PWs) bands (ev): -22.7106 -22.7106 -10.9139 -10.9139 -7.3919 -7.3919 -6.5452 -6.5452 -6.5102 -6.5102 0.3504 0.3504 0.7889 0.7889 0.8538 0.8538 8.9350 8.9350 9.1378 9.1378 11.1721 11.1721 11.3520 11.3520 k = 0.5000 0.2123 0.3122 ( 2490 PWs) bands (ev): -22.7108 -22.7108 -10.9167 -10.9167 -7.3877 -7.3877 -6.5385 -6.5385 -6.5076 -6.5076 0.3347 0.3347 0.7848 0.7848 0.8504 0.8504 8.9368 8.9368 9.1472 9.1472 11.2017 11.2017 11.3599 11.3599 k = 0.5000 0.2208 0.3002 ( 2488 PWs) bands (ev): -22.7110 -22.7110 -10.9194 -10.9194 -7.3840 -7.3840 -6.5326 -6.5326 -6.5049 -6.5049 0.3202 0.3202 0.7811 0.7811 0.8472 0.8472 8.9382 8.9382 9.1555 9.1555 11.2299 11.2299 11.3640 11.3640 k = 0.5000 0.2292 0.2882 ( 2492 PWs) bands (ev): -22.7111 -22.7111 -10.9217 -10.9217 -7.3806 -7.3806 -6.5274 -6.5274 -6.5023 -6.5023 0.3071 0.3071 0.7777 0.7777 0.8444 0.8444 8.9393 8.9393 9.1626 9.1626 11.2565 11.2565 11.3656 11.3656 k = 0.5000 0.2377 0.2762 ( 2500 PWs) bands (ev): -22.7113 -22.7113 -10.9238 -10.9238 -7.3776 -7.3776 -6.5230 -6.5230 -6.4997 -6.4997 0.2955 0.2955 0.7748 0.7748 0.8419 0.8419 8.9400 8.9400 9.1686 9.1686 11.2810 11.2810 11.3659 11.3659 k = 0.5000 0.2462 0.2642 ( 2498 PWs) bands (ev): -22.7114 -22.7114 -10.9256 -10.9256 -7.3750 -7.3750 -6.5195 -6.5195 -6.4973 -6.4973 0.2855 0.2855 0.7723 0.7723 0.8397 0.8397 8.9405 8.9405 9.1735 9.1735 11.3029 11.3029 11.3657 11.3657 k = 0.5000 0.2547 0.2522 ( 2498 PWs) bands (ev): -22.7115 -22.7115 -10.9271 -10.9271 -7.3729 -7.3729 -6.5167 -6.5167 -6.4951 -6.4951 0.2772 0.2772 0.7702 0.7702 0.8379 0.8379 8.9409 8.9409 9.1774 9.1774 11.3216 11.3216 11.3655 11.3655 k = 0.5000 0.2632 0.2401 ( 2500 PWs) bands (ev): -22.7115 -22.7115 -10.9283 -10.9283 -7.3712 -7.3712 -6.5146 -6.5146 -6.4933 -6.4933 0.2706 0.2706 0.7686 0.7686 0.8365 0.8365 8.9410 8.9410 9.1804 9.1804 11.3362 11.3362 11.3659 11.3659 k = 0.5000 0.2717 0.2281 ( 2498 PWs) bands (ev): -22.7116 -22.7116 -10.9291 -10.9291 -7.3700 -7.3700 -6.5132 -6.5132 -6.4918 -6.4918 0.2659 0.2659 0.7674 0.7674 0.8355 0.8355 8.9411 8.9411 9.1825 9.1825 11.3458 11.3458 11.3674 11.3674 k = 0.5000 0.2802 0.2161 ( 2494 PWs) bands (ev): -22.7116 -22.7116 -10.9296 -10.9296 -7.3693 -7.3693 -6.5123 -6.5123 -6.4910 -6.4910 0.2631 0.2631 0.7667 0.7667 0.8349 0.8349 8.9412 8.9412 9.1838 9.1838 11.3505 11.3505 11.3696 11.3696 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -22.7116 -22.7116 -10.9298 -10.9298 -7.3691 -7.3691 -6.5121 -6.5121 -6.4907 -6.4907 0.2621 0.2621 0.7664 0.7664 0.8347 0.8347 8.9412 8.9412 9.1842 9.1842 11.3517 11.3517 11.3706 11.3706 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -22.7116 -22.7116 -10.9298 -10.9298 -7.3691 -7.3691 -6.5121 -6.5121 -6.4907 -6.4907 0.2621 0.2621 0.7664 0.7664 0.8347 0.8347 8.9412 8.9412 9.1842 9.1842 11.3517 11.3517 11.3706 11.3706 k = 0.4958 0.2863 0.2177 ( 2494 PWs) bands (ev): -22.7116 -22.7116 -10.9296 -10.9296 -7.3693 -7.3693 -6.5123 -6.5123 -6.4910 -6.4910 0.2630 0.2630 0.7667 0.7667 0.8349 0.8349 8.9412 8.9412 9.1838 9.1838 11.3505 11.3505 11.3696 11.3696 k = 0.4917 0.2839 0.2313 ( 2496 PWs) bands (ev): -22.7116 -22.7116 -10.9291 -10.9291 -7.3700 -7.3700 -6.5131 -6.5131 -6.4918 -6.4918 0.2658 0.2658 0.7674 0.7674 0.8355 0.8355 8.9411 8.9411 9.1826 9.1826 11.3460 11.3460 11.3675 11.3675 k = 0.4875 0.2815 0.2449 ( 2498 PWs) bands (ev): -22.7115 -22.7115 -10.9283 -10.9283 -7.3711 -7.3711 -6.5145 -6.5145 -6.4932 -6.4932 0.2703 0.2703 0.7685 0.7685 0.8365 0.8365 8.9410 8.9410 9.1806 9.1806 11.3366 11.3366 11.3662 11.3662 k = 0.4833 0.2791 0.2586 ( 2494 PWs) bands (ev): -22.7115 -22.7115 -10.9272 -10.9272 -7.3727 -7.3727 -6.5165 -6.5165 -6.4950 -6.4950 0.2766 0.2766 0.7701 0.7701 0.8378 0.8378 8.9408 8.9408 9.1778 9.1778 11.3222 11.3222 11.3664 11.3664 k = 0.4792 0.2766 0.2722 ( 2495 PWs) bands (ev): -22.7114 -22.7114 -10.9258 -10.9258 -7.3748 -7.3748 -6.5192 -6.5192 -6.4971 -6.4971 0.2847 0.2847 0.7721 0.7721 0.8396 0.8396 8.9403 8.9403 9.1742 9.1742 11.3032 11.3032 11.3679 11.3679 k = 0.4750 0.2742 0.2858 ( 2495 PWs) bands (ev): -22.7113 -22.7113 -10.9240 -10.9240 -7.3773 -7.3773 -6.5225 -6.5225 -6.4995 -6.4995 0.2943 0.2943 0.7745 0.7745 0.8416 0.8416 8.9393 8.9393 9.1701 9.1701 11.2806 11.2806 11.3706 11.3706 k = 0.4708 0.2718 0.2994 ( 2494 PWs) bands (ev): -22.7111 -22.7111 -10.9220 -10.9220 -7.3802 -7.3802 -6.5267 -6.5267 -6.5021 -6.5021 0.3055 0.3055 0.7773 0.7773 0.8440 0.8440 8.9373 8.9373 9.1657 9.1657 11.2549 11.2549 11.3747 11.3747 k = 0.4667 0.2694 0.3130 ( 2490 PWs) bands (ev): -22.7110 -22.7110 -10.9197 -10.9197 -7.3834 -7.3834 -6.5316 -6.5316 -6.5047 -6.5047 0.3182 0.3182 0.7806 0.7806 0.8468 0.8468 8.9339 8.9339 9.1617 9.1617 11.2267 11.2267 11.3804 11.3804 k = 0.4625 0.2670 0.3266 ( 2492 PWs) bands (ev): -22.7108 -22.7108 -10.9172 -10.9172 -7.3871 -7.3871 -6.5372 -6.5372 -6.5074 -6.5074 0.3322 0.3322 0.7841 0.7841 0.8498 0.8498 8.9280 8.9280 9.1589 9.1589 11.1965 11.1965 11.3878 11.3878 k = 0.4583 0.2646 0.3402 ( 2489 PWs) bands (ev): -22.7107 -22.7107 -10.9144 -10.9144 -7.3911 -7.3911 -6.5434 -6.5434 -6.5102 -6.5102 0.3475 0.3475 0.7881 0.7881 0.8531 0.8531 8.9188 8.9188 9.1582 9.1582 11.1649 11.1649 11.3970 11.3970 k = 0.4542 0.2622 0.3538 ( 2490 PWs) bands (ev): -22.7105 -22.7105 -10.9114 -10.9114 -7.3954 -7.3954 -6.5502 -6.5502 -6.5131 -6.5131 0.3639 0.3639 0.7923 0.7923 0.8566 0.8566 8.9054 8.9054 9.1608 9.1608 11.1324 11.1324 11.4084 11.4084 k = 0.4500 0.2598 0.3674 ( 2488 PWs) bands (ev): -22.7103 -22.7103 -10.9082 -10.9082 -7.4000 -7.4000 -6.5575 -6.5575 -6.5160 -6.5160 0.3813 0.3813 0.7969 0.7969 0.8604 0.8604 8.8872 8.8872 9.1672 9.1672 11.0995 11.0995 11.4221 11.4221 k = 0.4458 0.2574 0.3810 ( 2493 PWs) bands (ev): -22.7101 -22.7101 -10.9049 -10.9049 -7.4048 -7.4048 -6.5652 -6.5652 -6.5190 -6.5190 0.3996 0.3996 0.8017 0.8017 0.8643 0.8643 8.8638 8.8638 9.1781 9.1781 11.0667 11.0667 11.4381 11.4381 k = 0.4417 0.2550 0.3946 ( 2493 PWs) bands (ev): -22.7099 -22.7099 -10.9014 -10.9014 -7.4099 -7.4099 -6.5731 -6.5731 -6.5221 -6.5221 0.4186 0.4186 0.8067 0.8067 0.8683 0.8683 8.8355 8.8355 9.1936 9.1936 11.0345 11.0345 11.4566 11.4566 k = 0.4375 0.2526 0.4082 ( 2502 PWs) bands (ev): -22.7097 -22.7097 -10.8978 -10.8978 -7.4151 -7.4151 -6.5813 -6.5813 -6.5252 -6.5252 0.4382 0.4382 0.8120 0.8120 0.8724 0.8724 8.8026 8.8026 9.2135 9.2135 11.0034 11.0034 11.4777 11.4777 k = 0.4333 0.2502 0.4219 ( 2490 PWs) bands (ev): -22.7094 -22.7094 -10.8941 -10.8941 -7.4205 -7.4205 -6.5896 -6.5896 -6.5284 -6.5284 0.4583 0.4583 0.8174 0.8174 0.8766 0.8766 8.7657 8.7657 9.2377 9.2377 10.9738 10.9738 11.4340 11.4340 k = 0.4292 0.2478 0.4355 ( 2495 PWs) bands (ev): -22.7092 -22.7092 -10.8904 -10.8904 -7.4259 -7.4259 -6.5979 -6.5979 -6.5316 -6.5316 0.4787 0.4787 0.8229 0.8229 0.8808 0.8808 8.7253 8.7253 9.2660 9.2660 10.9462 10.9462 11.3548 11.3548 k = 0.4250 0.2454 0.4491 ( 2497 PWs) bands (ev): -22.7090 -22.7090 -10.8866 -10.8866 -7.4314 -7.4314 -6.6061 -6.6061 -6.5348 -6.5348 0.4993 0.4993 0.8286 0.8286 0.8849 0.8849 8.6820 8.6820 9.2982 9.2982 10.9209 10.9209 11.2750 11.2750 k = 0.4208 0.2430 0.4627 ( 2499 PWs) bands (ev): -22.7088 -22.7088 -10.8828 -10.8828 -7.4369 -7.4369 -6.6143 -6.6143 -6.5381 -6.5381 0.5200 0.5200 0.8342 0.8342 0.8890 0.8890 8.6364 8.6364 9.3342 9.3342 10.8983 10.8983 11.1947 11.1947 k = 0.4167 0.2406 0.4763 ( 2501 PWs) bands (ev): -22.7086 -22.7086 -10.8790 -10.8790 -7.4424 -7.4424 -6.6222 -6.6222 -6.5414 -6.5414 0.5407 0.5407 0.8398 0.8398 0.8929 0.8929 8.5889 8.5889 9.3739 9.3739 10.8785 10.8785 11.1143 11.1143 k = 0.4125 0.2382 0.4899 ( 2495 PWs) bands (ev): -22.7083 -22.7083 -10.8753 -10.8753 -7.4477 -7.4477 -6.6299 -6.6299 -6.5447 -6.5447 0.5612 0.5612 0.8453 0.8453 0.8968 0.8968 8.5401 8.5401 9.4170 9.4170 10.8612 10.8612 11.0344 11.0344 k = 0.4083 0.2358 0.5035 ( 2503 PWs) bands (ev): -22.7081 -22.7081 -10.8717 -10.8717 -7.4529 -7.4529 -6.6373 -6.6373 -6.5480 -6.5480 0.5815 0.5815 0.8506 0.8506 0.9006 0.9006 8.4903 8.4903 9.4636 9.4636 10.8442 10.8442 10.9576 10.9576 k = 0.4042 0.2333 0.5171 ( 2507 PWs) bands (ev): -22.7080 -22.7080 -10.8682 -10.8682 -7.4579 -7.4579 -6.6443 -6.6443 -6.5512 -6.5512 0.6015 0.6015 0.8556 0.8556 0.9043 0.9043 8.4399 8.4399 9.5133 9.5133 10.8159 10.8159 10.8959 10.8959 k = 0.4000 0.2309 0.5307 ( 2503 PWs) bands (ev): -22.7078 -22.7078 -10.8648 -10.8648 -7.4627 -7.4627 -6.6509 -6.6509 -6.5544 -6.5544 0.6210 0.6210 0.8600 0.8600 0.9081 0.9081 8.3895 8.3895 9.5662 9.5662 10.7561 10.7561 10.8701 10.8701 k = 0.3958 0.2285 0.5443 ( 2501 PWs) bands (ev): -22.7076 -22.7076 -10.8616 -10.8616 -7.4673 -7.4673 -6.6570 -6.6570 -6.5575 -6.5575 0.6401 0.6401 0.8638 0.8638 0.9120 0.9120 8.3392 8.3392 9.6218 9.6218 10.6786 10.6786 10.8666 10.8666 k = 0.3917 0.2261 0.5579 ( 2499 PWs) bands (ev): -22.7075 -22.7075 -10.8586 -10.8586 -7.4715 -7.4715 -6.6626 -6.6626 -6.5605 -6.5605 0.6585 0.6585 0.8667 0.8667 0.9162 0.9162 8.2895 8.2895 9.6798 9.6798 10.5967 10.5967 10.8727 10.8727 k = 0.3875 0.2237 0.5715 ( 2499 PWs) bands (ev): -22.7073 -22.7073 -10.8557 -10.8557 -7.4753 -7.4753 -6.6676 -6.6676 -6.5635 -6.5635 0.6763 0.6763 0.8687 0.8687 0.9209 0.9209 8.2406 8.2406 9.7395 9.7395 10.5140 10.5140 10.8857 10.8857 k = 0.3833 0.2213 0.5852 ( 2496 PWs) bands (ev): -22.7072 -22.7072 -10.8531 -10.8531 -7.4788 -7.4788 -6.6721 -6.6721 -6.5663 -6.5663 0.6933 0.6933 0.8697 0.8697 0.9259 0.9259 8.1928 8.1928 9.7999 9.7999 10.4323 10.4323 10.9048 10.9048 k = 0.3792 0.2189 0.5988 ( 2498 PWs) bands (ev): -22.7072 -22.7072 -10.8508 -10.8508 -7.4818 -7.4818 -6.6759 -6.6759 -6.5690 -6.5690 0.7093 0.7093 0.8697 0.8697 0.9314 0.9314 8.1464 8.1464 9.8584 9.8584 10.3544 10.3544 10.9299 10.9299 k = 0.3750 0.2165 0.6124 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.6250-0.0722 0.4082 ( 2502 PWs) bands (ev): -22.7071 -22.7071 -10.8486 -10.8486 -7.4845 -7.4845 -6.6791 -6.6791 -6.5715 -6.5715 0.7243 0.7243 0.8689 0.8689 0.9374 0.9374 8.1016 8.1016 9.9091 9.9091 10.2863 10.2863 10.9608 10.9608 k = 0.6176-0.0849 0.4082 ( 2502 PWs) bands (ev): -22.7070 -22.7070 -10.8451 -10.8451 -7.4886 -7.4886 -6.6840 -6.6840 -6.5758 -6.5758 0.7495 0.7495 0.8670 0.8670 0.9487 0.9487 8.0248 8.0248 9.9855 9.9855 10.1831 10.1831 11.0204 11.0204 k = 0.6103-0.0976 0.4082 ( 2496 PWs) bands (ev): -22.7070 -22.7070 -10.8417 -10.8417 -7.4927 -7.4927 -6.6888 -6.6888 -6.5800 -6.5800 0.7739 0.7739 0.8656 0.8656 0.9605 0.9605 7.9502 7.9502 10.0549 10.0549 10.0916 10.0916 11.0793 11.0793 k = 0.6029-0.1104 0.4082 ( 2484 PWs) bands (ev): -22.7069 -22.7069 -10.8384 -10.8384 -7.4965 -7.4965 -6.6933 -6.6933 -6.5840 -6.5840 0.7965 0.7965 0.8654 0.8654 0.9727 0.9727 7.8783 7.8783 9.9839 9.9839 10.1454 10.1454 11.1369 11.1369 k = 0.5956-0.1231 0.4082 ( 2484 PWs) bands (ev): -22.7069 -22.7069 -10.8351 -10.8351 -7.5002 -7.5002 -6.6976 -6.6976 -6.5878 -6.5878 0.8156 0.8156 0.8682 0.8682 0.9851 0.9851 7.8096 7.8096 9.8934 9.8934 10.2237 10.2237 11.1926 11.1926 k = 0.5882-0.1358 0.4082 ( 2488 PWs) bands (ev): -22.7069 -22.7069 -10.8320 -10.8320 -7.5037 -7.5037 -6.7017 -6.7017 -6.5914 -6.5914 0.8283 0.8283 0.8763 0.8763 0.9976 0.9976 7.7445 7.7445 9.8075 9.8075 10.3025 10.3025 11.2460 11.2460 k = 0.5809-0.1486 0.4082 ( 2490 PWs) bands (ev): -22.7068 -22.7068 -10.8290 -10.8290 -7.5070 -7.5070 -6.7055 -6.7055 -6.5949 -6.5949 0.8341 0.8341 0.8904 0.8904 1.0101 1.0101 7.6835 7.6835 9.7269 9.7269 10.3808 10.3808 11.2967 11.2967 k = 0.5735-0.1613 0.4082 ( 2498 PWs) bands (ev): -22.7068 -22.7068 -10.8263 -10.8263 -7.5101 -7.5101 -6.7090 -6.7090 -6.5980 -6.5980 0.8358 0.8358 0.9071 0.9071 1.0224 1.0224 7.6268 7.6268 9.6521 9.6521 10.4580 10.4580 11.3442 11.3442 k = 0.5662-0.1741 0.4082 ( 2498 PWs) bands (ev): -22.7068 -22.7068 -10.8237 -10.8237 -7.5129 -7.5129 -6.7123 -6.7123 -6.6010 -6.6010 0.8358 0.8358 0.9241 0.9241 1.0346 1.0346 7.5747 7.5747 9.5834 9.5834 10.5334 10.5334 11.3882 11.3882 k = 0.5588-0.1868 0.4082 ( 2498 PWs) bands (ev): -22.7068 -22.7068 -10.8213 -10.8213 -7.5154 -7.5154 -6.7152 -6.7152 -6.6037 -6.6037 0.8351 0.8351 0.9400 0.9400 1.0464 1.0464 7.5274 7.5274 9.5211 9.5211 10.6061 10.6061 11.4079 11.4079 k = 0.5515-0.1995 0.4082 ( 2490 PWs) bands (ev): -22.7068 -22.7068 -10.8192 -10.8192 -7.5177 -7.5177 -6.7178 -6.7178 -6.6060 -6.6060 0.8341 0.8341 0.9542 0.9542 1.0576 1.0576 7.4852 7.4852 9.4656 9.4656 10.6750 10.6750 11.3652 11.3652 k = 0.5441-0.2123 0.4082 ( 2490 PWs) bands (ev): -22.7068 -22.7068 -10.8173 -10.8173 -7.5197 -7.5197 -6.7201 -6.7201 -6.6081 -6.6081 0.8332 0.8332 0.9666 0.9666 1.0681 1.0681 7.4483 7.4483 9.4170 9.4170 10.7392 10.7392 11.3280 11.3280 k = 0.5368-0.2250 0.4082 ( 2490 PWs) bands (ev): -22.7068 -22.7068 -10.8157 -10.8157 -7.5214 -7.5214 -6.7220 -6.7220 -6.6099 -6.6099 0.8322 0.8322 0.9771 0.9771 1.0776 1.0776 7.4168 7.4168 9.3755 9.3755 10.7972 10.7972 11.2963 11.2963 k = 0.5294-0.2377 0.4082 ( 2486 PWs) bands (ev): -22.7069 -22.7069 -10.8143 -10.8143 -7.5229 -7.5229 -6.7237 -6.7237 -6.6114 -6.6114 0.8315 0.8315 0.9856 0.9856 1.0857 1.0857 7.3908 7.3908 9.3413 9.3413 10.8476 10.8476 11.2703 11.2703 k = 0.5221-0.2505 0.4082 ( 2486 PWs) bands (ev): -22.7069 -22.7069 -10.8133 -10.8133 -7.5240 -7.5240 -6.7249 -6.7249 -6.6126 -6.6126 0.8308 0.8308 0.9921 0.9921 1.0923 1.0923 7.3705 7.3705 9.3145 9.3145 10.8890 10.8890 11.2500 11.2500 k = 0.5147-0.2632 0.4082 ( 2488 PWs) bands (ev): -22.7069 -22.7069 -10.8125 -10.8125 -7.5248 -7.5248 -6.7258 -6.7258 -6.6134 -6.6134 0.8303 0.8303 0.9968 0.9968 1.0972 1.0972 7.3559 7.3559 9.2954 9.2954 10.9198 10.9198 11.2355 11.2355 k = 0.5074-0.2759 0.4082 ( 2494 PWs) bands (ev): -22.7069 -22.7069 -10.8121 -10.8121 -7.5252 -7.5252 -6.7264 -6.7264 -6.6139 -6.6139 0.8301 0.8301 0.9995 0.9995 1.1002 1.1002 7.3471 7.3471 9.2838 9.2838 10.9389 10.9389 11.2267 11.2267 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -22.7069 -22.7069 -10.8119 -10.8119 -7.5254 -7.5254 -6.7265 -6.7265 -6.6141 -6.6141 0.8300 0.8300 1.0004 1.0004 1.1012 1.1012 7.3442 7.3442 9.2800 9.2800 10.9453 10.9453 11.2238 11.2238 Writing output data file RbCl.save init_run : 0.17s CPU 0.58s WALL ( 1 calls) electrons : 49.01s CPU 50.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.01s CPU 50.38s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 320 calls) cegterg : 45.31s CPU 46.01s WALL ( 385 calls) Called by sum_band: Called by *egterg: h_psi : 27.56s CPU 28.17s WALL ( 6501 calls) s_psi : 0.98s CPU 0.89s WALL ( 6501 calls) g_psi : 0.06s CPU 0.06s WALL ( 5796 calls) cdiaghg : 16.17s CPU 16.71s WALL ( 6116 calls) cegterg:over : 1.20s CPU 1.14s WALL ( 5796 calls) cegterg:upda : 0.96s CPU 0.93s WALL ( 5796 calls) cegterg:last : 0.49s CPU 0.48s WALL ( 1068 calls) cdiaghg:chol : 0.80s CPU 0.86s WALL ( 6116 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 6116 calls) cdiaghg:para : 1.02s CPU 1.12s WALL ( 12232 calls) Called by h_psi: h_psi:vloc : 25.64s CPU 26.21s WALL ( 6501 calls) h_psi:vnl : 1.88s CPU 1.93s WALL ( 6501 calls) add_vuspsi : 1.12s CPU 1.10s WALL ( 6501 calls) General routines calbec : 0.76s CPU 0.82s WALL ( 6501 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.19s CPU 24.71s WALL ( 331116 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 640 calls) Parallel routines fft_scatter : 8.43s CPU 8.71s WALL ( 331139 calls) PWSCF : 0m56.30s CPU 1m20.16s WALL This run was terminated on: 17: 7:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=