Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:15 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: ./KBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 41 29 8 1040 631 100 Max 42 30 9 1044 647 105 Sum 1483 1069 313 37509 23049 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.7987 a.u. unit-cell volume = 481.6643 (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 = 50.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.798727 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 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 0.3308823 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058824), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558824), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058823), 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 0.2023810), wk = 0.0031250 k( 163) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031250 k( 164) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031250 k( 165) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031250 k( 166) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031250 k( 167) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031250 k( 168) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031250 k( 169) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031250 k( 170) = ( 0.2976190 0.2976190 0.2976191), wk = 0.0031250 k( 171) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031250 k( 172) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031250 k( 173) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031250 k( 174) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031250 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031250 k( 176) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031250 k( 177) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031250 k( 178) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031250 k( 179) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031250 k( 180) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031250 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031250 k( 182) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031250 k( 183) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0031250 k( 184) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031250 k( 185) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031250 k( 186) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031250 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0031250 k( 190) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0031250 k( 191) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0031250 k( 192) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0031250 k( 193) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0031250 k( 194) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0031250 k( 195) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0031250 k( 196) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0031250 k( 197) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0031250 k( 198) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0031250 k( 199) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0031250 k( 200) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0031250 k( 201) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0031250 k( 202) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0031250 k( 203) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0031250 k( 204) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0031250 k( 205) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0031250 k( 206) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0031250 k( 207) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0031250 k( 208) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0031250 k( 209) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0031250 k( 210) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0031250 k( 211) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0031250 k( 212) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0031250 k( 213) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0031250 k( 214) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0031250 k( 215) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0031250 k( 216) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0031250 k( 217) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0031250 k( 218) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 219) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 220) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031250 k( 221) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031250 k( 222) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031250 k( 223) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031250 k( 224) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031250 k( 225) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031250 k( 226) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031250 k( 227) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031250 k( 228) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031250 k( 229) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031250 k( 230) = ( 0.5441177 0.2500000 0.7058823), 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 0.5808824), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558823 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 0.0441177 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: 37509 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 158, 24) NL pseudopotentials 0.06 Mb ( 79, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 308) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 158, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KBr.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 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 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 4.2 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 4.5 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 5.2 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 5.5 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 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.4 secs Computing kpt #: 31 total cpu time spent up to now is 7.5 secs Computing kpt #: 32 total cpu time spent up to now is 7.7 secs Computing kpt #: 33 total cpu time spent up to now is 7.9 secs Computing kpt #: 34 total cpu time spent up to now is 8.1 secs Computing kpt #: 35 total cpu time spent up to now is 8.2 secs Computing kpt #: 36 total cpu time spent up to now is 8.4 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.1 secs Computing kpt #: 41 total cpu time spent up to now is 9.3 secs Computing kpt #: 42 total cpu time spent up to now is 9.5 secs Computing kpt #: 43 total cpu time spent up to now is 9.7 secs Computing kpt #: 44 total cpu time spent up to now is 9.9 secs Computing kpt #: 45 total cpu time spent up to now is 10.1 secs Computing kpt #: 46 total cpu time spent up to now is 10.3 secs Computing kpt #: 47 total cpu time spent up to now is 10.5 secs Computing kpt #: 48 total cpu time spent up to now is 10.7 secs Computing kpt #: 49 total cpu time spent up to now is 10.9 secs Computing kpt #: 50 total cpu time spent up to now is 11.1 secs Computing kpt #: 51 total cpu time spent up to now is 11.3 secs Computing kpt #: 52 total cpu time spent up to now is 11.5 secs Computing kpt #: 53 total cpu time spent up to now is 11.7 secs Computing kpt #: 54 total cpu time spent up to now is 11.9 secs Computing kpt #: 55 total cpu time spent up to now is 12.1 secs Computing kpt #: 56 total cpu time spent up to now is 12.3 secs Computing kpt #: 57 total cpu time spent up to now is 12.5 secs Computing kpt #: 58 total cpu time spent up to now is 12.6 secs Computing kpt #: 59 total cpu time spent up to now is 12.8 secs Computing kpt #: 60 total cpu time spent up to now is 13.0 secs Computing kpt #: 61 total cpu time spent up to now is 13.1 secs Computing kpt #: 62 total cpu time spent up to now is 13.3 secs Computing kpt #: 63 total cpu time spent up to now is 13.5 secs Computing kpt #: 64 total cpu time spent up to now is 13.6 secs Computing kpt #: 65 total cpu time spent up to now is 13.8 secs Computing kpt #: 66 total cpu time spent up to now is 13.9 secs Computing kpt #: 67 total cpu time spent up to now is 14.1 secs Computing kpt #: 68 total cpu time spent up to now is 14.3 secs Computing kpt #: 69 total cpu time spent up to now is 14.4 secs Computing kpt #: 70 total cpu time spent up to now is 14.6 secs Computing kpt #: 71 total cpu time spent up to now is 14.7 secs Computing kpt #: 72 total cpu time spent up to now is 14.9 secs Computing kpt #: 73 total cpu time spent up to now is 15.0 secs Computing kpt #: 74 total cpu time spent up to now is 15.2 secs Computing kpt #: 75 total cpu time spent up to now is 15.3 secs Computing kpt #: 76 total cpu time spent up to now is 15.4 secs Computing kpt #: 77 total cpu time spent up to now is 15.6 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 15.9 secs Computing kpt #: 80 total cpu time spent up to now is 16.0 secs Computing kpt #: 81 total cpu time spent up to now is 16.2 secs Computing kpt #: 82 total cpu time spent up to now is 16.3 secs Computing kpt #: 83 total cpu time spent up to now is 16.5 secs Computing kpt #: 84 total cpu time spent up to now is 16.7 secs Computing kpt #: 85 total cpu time spent up to now is 16.8 secs Computing kpt #: 86 total cpu time spent up to now is 17.0 secs Computing kpt #: 87 total cpu time spent up to now is 17.1 secs Computing kpt #: 88 total cpu time spent up to now is 17.3 secs Computing kpt #: 89 total cpu time spent up to now is 17.4 secs Computing kpt #: 90 total cpu time spent up to now is 17.6 secs Computing kpt #: 91 total cpu time spent up to now is 17.7 secs Computing kpt #: 92 total cpu time spent up to now is 17.9 secs Computing kpt #: 93 total cpu time spent up to now is 18.0 secs Computing kpt #: 94 total cpu time spent up to now is 18.2 secs Computing kpt #: 95 total cpu time spent up to now is 18.3 secs Computing kpt #: 96 total cpu time spent up to now is 18.5 secs Computing kpt #: 97 total cpu time spent up to now is 18.6 secs Computing kpt #: 98 total cpu time spent up to now is 18.8 secs Computing kpt #: 99 total cpu time spent up to now is 19.0 secs Computing kpt #: 100 total cpu time spent up to now is 19.1 secs Computing kpt #: 101 total cpu time spent up to now is 19.3 secs Computing kpt #: 102 total cpu time spent up to now is 19.4 secs Computing kpt #: 103 total cpu time spent up to now is 19.6 secs Computing kpt #: 104 total cpu time spent up to now is 19.8 secs Computing kpt #: 105 total cpu time spent up to now is 20.0 secs Computing kpt #: 106 total cpu time spent up to now is 20.2 secs Computing kpt #: 107 total cpu time spent up to now is 20.3 secs Computing kpt #: 108 total cpu time spent up to now is 20.5 secs Computing kpt #: 109 total cpu time spent up to now is 20.7 secs Computing kpt #: 110 total cpu time spent up to now is 20.8 secs Computing kpt #: 111 total cpu time spent up to now is 21.0 secs Computing kpt #: 112 total cpu time spent up to now is 21.2 secs Computing kpt #: 113 total cpu time spent up to now is 21.3 secs Computing kpt #: 114 total cpu time spent up to now is 21.5 secs Computing kpt #: 115 total cpu time spent up to now is 21.6 secs Computing kpt #: 116 total cpu time spent up to now is 21.8 secs Computing kpt #: 117 total cpu time spent up to now is 22.0 secs Computing kpt #: 118 total cpu time spent up to now is 22.1 secs Computing kpt #: 119 total cpu time spent up to now is 22.3 secs Computing kpt #: 120 total cpu time spent up to now is 22.5 secs Computing kpt #: 121 total cpu time spent up to now is 22.6 secs Computing kpt #: 122 total cpu time spent up to now is 22.8 secs Computing kpt #: 123 total cpu time spent up to now is 23.0 secs Computing kpt #: 124 total cpu time spent up to now is 23.1 secs Computing kpt #: 125 total cpu time spent up to now is 23.3 secs Computing kpt #: 126 total cpu time spent up to now is 23.4 secs Computing kpt #: 127 total cpu time spent up to now is 23.6 secs Computing kpt #: 128 total cpu time spent up to now is 23.8 secs Computing kpt #: 129 total cpu time spent up to now is 23.9 secs Computing kpt #: 130 total cpu time spent up to now is 24.1 secs Computing kpt #: 131 total cpu time spent up to now is 24.2 secs Computing kpt #: 132 total cpu time spent up to now is 24.4 secs Computing kpt #: 133 total cpu time spent up to now is 24.5 secs Computing kpt #: 134 total cpu time spent up to now is 24.7 secs Computing kpt #: 135 total cpu time spent up to now is 24.9 secs Computing kpt #: 136 total cpu time spent up to now is 25.0 secs Computing kpt #: 137 total cpu time spent up to now is 25.2 secs Computing kpt #: 138 total cpu time spent up to now is 25.3 secs Computing kpt #: 139 total cpu time spent up to now is 25.5 secs Computing kpt #: 140 total cpu time spent up to now is 25.7 secs Computing kpt #: 141 total cpu time spent up to now is 25.8 secs Computing kpt #: 142 total cpu time spent up to now is 26.0 secs Computing kpt #: 143 total cpu time spent up to now is 26.1 secs Computing kpt #: 144 total cpu time spent up to now is 26.3 secs Computing kpt #: 145 total cpu time spent up to now is 26.5 secs Computing kpt #: 146 total cpu time spent up to now is 26.6 secs Computing kpt #: 147 total cpu time spent up to now is 26.8 secs Computing kpt #: 148 total cpu time spent up to now is 26.9 secs Computing kpt #: 149 total cpu time spent up to now is 27.1 secs Computing kpt #: 150 total cpu time spent up to now is 27.3 secs Computing kpt #: 151 total cpu time spent up to now is 27.4 secs Computing kpt #: 152 total cpu time spent up to now is 27.6 secs Computing kpt #: 153 total cpu time spent up to now is 27.7 secs Computing kpt #: 154 total cpu time spent up to now is 27.9 secs Computing kpt #: 155 total cpu time spent up to now is 28.1 secs Computing kpt #: 156 total cpu time spent up to now is 28.2 secs Computing kpt #: 157 total cpu time spent up to now is 28.4 secs Computing kpt #: 158 total cpu time spent up to now is 28.5 secs Computing kpt #: 159 total cpu time spent up to now is 28.7 secs Computing kpt #: 160 total cpu time spent up to now is 28.9 secs Computing kpt #: 161 total cpu time spent up to now is 29.0 secs Computing kpt #: 162 total cpu time spent up to now is 29.2 secs Computing kpt #: 163 total cpu time spent up to now is 29.3 secs Computing kpt #: 164 total cpu time spent up to now is 29.5 secs Computing kpt #: 165 total cpu time spent up to now is 29.7 secs Computing kpt #: 166 total cpu time spent up to now is 29.8 secs Computing kpt #: 167 total cpu time spent up to now is 30.0 secs Computing kpt #: 168 total cpu time spent up to now is 30.2 secs Computing kpt #: 169 total cpu time spent up to now is 30.3 secs Computing kpt #: 170 total cpu time spent up to now is 30.5 secs Computing kpt #: 171 total cpu time spent up to now is 30.6 secs Computing kpt #: 172 total cpu time spent up to now is 30.8 secs Computing kpt #: 173 total cpu time spent up to now is 31.0 secs Computing kpt #: 174 total cpu time spent up to now is 31.1 secs Computing kpt #: 175 total cpu time spent up to now is 31.3 secs Computing kpt #: 176 total cpu time spent up to now is 31.5 secs Computing kpt #: 177 total cpu time spent up to now is 31.6 secs Computing kpt #: 178 total cpu time spent up to now is 31.8 secs Computing kpt #: 179 total cpu time spent up to now is 32.0 secs Computing kpt #: 180 total cpu time spent up to now is 32.2 secs Computing kpt #: 181 total cpu time spent up to now is 32.4 secs Computing kpt #: 182 total cpu time spent up to now is 32.6 secs Computing kpt #: 183 total cpu time spent up to now is 32.7 secs Computing kpt #: 184 total cpu time spent up to now is 32.9 secs Computing kpt #: 185 total cpu time spent up to now is 33.1 secs Computing kpt #: 186 total cpu time spent up to now is 33.3 secs Computing kpt #: 187 total cpu time spent up to now is 33.5 secs Computing kpt #: 188 total cpu time spent up to now is 33.7 secs Computing kpt #: 189 total cpu time spent up to now is 33.9 secs Computing kpt #: 190 total cpu time spent up to now is 34.1 secs Computing kpt #: 191 total cpu time spent up to now is 34.3 secs Computing kpt #: 192 total cpu time spent up to now is 34.5 secs Computing kpt #: 193 total cpu time spent up to now is 34.7 secs Computing kpt #: 194 total cpu time spent up to now is 34.9 secs Computing kpt #: 195 total cpu time spent up to now is 35.1 secs Computing kpt #: 196 total cpu time spent up to now is 35.3 secs Computing kpt #: 197 total cpu time spent up to now is 35.5 secs Computing kpt #: 198 total cpu time spent up to now is 35.7 secs Computing kpt #: 199 total cpu time spent up to now is 36.0 secs Computing kpt #: 200 total cpu time spent up to now is 36.2 secs Computing kpt #: 201 total cpu time spent up to now is 36.4 secs Computing kpt #: 202 total cpu time spent up to now is 36.6 secs Computing kpt #: 203 total cpu time spent up to now is 36.8 secs Computing kpt #: 204 total cpu time spent up to now is 36.9 secs Computing kpt #: 205 total cpu time spent up to now is 37.1 secs Computing kpt #: 206 total cpu time spent up to now is 37.2 secs Computing kpt #: 207 total cpu time spent up to now is 37.4 secs Computing kpt #: 208 total cpu time spent up to now is 37.6 secs Computing kpt #: 209 total cpu time spent up to now is 37.7 secs Computing kpt #: 210 total cpu time spent up to now is 37.9 secs Computing kpt #: 211 total cpu time spent up to now is 38.0 secs Computing kpt #: 212 total cpu time spent up to now is 38.2 secs Computing kpt #: 213 total cpu time spent up to now is 38.3 secs Computing kpt #: 214 total cpu time spent up to now is 38.5 secs Computing kpt #: 215 total cpu time spent up to now is 38.6 secs Computing kpt #: 216 total cpu time spent up to now is 38.8 secs Computing kpt #: 217 total cpu time spent up to now is 38.9 secs Computing kpt #: 218 total cpu time spent up to now is 39.1 secs Computing kpt #: 219 total cpu time spent up to now is 39.2 secs Computing kpt #: 220 total cpu time spent up to now is 39.4 secs Computing kpt #: 221 total cpu time spent up to now is 39.5 secs Computing kpt #: 222 total cpu time spent up to now is 39.7 secs Computing kpt #: 223 total cpu time spent up to now is 39.8 secs Computing kpt #: 224 total cpu time spent up to now is 40.0 secs Computing kpt #: 225 total cpu time spent up to now is 40.1 secs Computing kpt #: 226 total cpu time spent up to now is 40.3 secs Computing kpt #: 227 total cpu time spent up to now is 40.5 secs Computing kpt #: 228 total cpu time spent up to now is 40.6 secs Computing kpt #: 229 total cpu time spent up to now is 40.8 secs Computing kpt #: 230 total cpu time spent up to now is 40.9 secs Computing kpt #: 231 total cpu time spent up to now is 41.1 secs Computing kpt #: 232 total cpu time spent up to now is 41.2 secs Computing kpt #: 233 total cpu time spent up to now is 41.3 secs Computing kpt #: 234 total cpu time spent up to now is 41.5 secs Computing kpt #: 235 total cpu time spent up to now is 41.6 secs Computing kpt #: 236 total cpu time spent up to now is 41.8 secs Computing kpt #: 237 total cpu time spent up to now is 41.9 secs Computing kpt #: 238 total cpu time spent up to now is 42.1 secs Computing kpt #: 239 total cpu time spent up to now is 42.2 secs Computing kpt #: 240 total cpu time spent up to now is 42.3 secs Computing kpt #: 241 total cpu time spent up to now is 42.5 secs Computing kpt #: 242 total cpu time spent up to now is 42.6 secs Computing kpt #: 243 total cpu time spent up to now is 42.8 secs Computing kpt #: 244 total cpu time spent up to now is 42.9 secs Computing kpt #: 245 total cpu time spent up to now is 43.1 secs Computing kpt #: 246 total cpu time spent up to now is 43.2 secs Computing kpt #: 247 total cpu time spent up to now is 43.4 secs Computing kpt #: 248 total cpu time spent up to now is 43.6 secs Computing kpt #: 249 total cpu time spent up to now is 43.8 secs Computing kpt #: 250 total cpu time spent up to now is 43.9 secs Computing kpt #: 251 total cpu time spent up to now is 44.1 secs Computing kpt #: 252 total cpu time spent up to now is 44.2 secs Computing kpt #: 253 total cpu time spent up to now is 44.4 secs Computing kpt #: 254 total cpu time spent up to now is 44.5 secs Computing kpt #: 255 total cpu time spent up to now is 44.7 secs Computing kpt #: 256 total cpu time spent up to now is 44.9 secs Computing kpt #: 257 total cpu time spent up to now is 45.0 secs Computing kpt #: 258 total cpu time spent up to now is 45.2 secs Computing kpt #: 259 total cpu time spent up to now is 45.4 secs Computing kpt #: 260 total cpu time spent up to now is 45.5 secs Computing kpt #: 261 total cpu time spent up to now is 45.7 secs Computing kpt #: 262 total cpu time spent up to now is 45.9 secs Computing kpt #: 263 total cpu time spent up to now is 46.1 secs Computing kpt #: 264 total cpu time spent up to now is 46.4 secs Computing kpt #: 265 total cpu time spent up to now is 46.6 secs Computing kpt #: 266 total cpu time spent up to now is 46.8 secs Computing kpt #: 267 total cpu time spent up to now is 46.9 secs Computing kpt #: 268 total cpu time spent up to now is 47.1 secs Computing kpt #: 269 total cpu time spent up to now is 47.3 secs Computing kpt #: 270 total cpu time spent up to now is 47.5 secs Computing kpt #: 271 total cpu time spent up to now is 47.7 secs Computing kpt #: 272 total cpu time spent up to now is 47.9 secs Computing kpt #: 273 total cpu time spent up to now is 48.1 secs Computing kpt #: 274 total cpu time spent up to now is 48.3 secs Computing kpt #: 275 total cpu time spent up to now is 48.5 secs Computing kpt #: 276 total cpu time spent up to now is 48.6 secs Computing kpt #: 277 total cpu time spent up to now is 48.8 secs Computing kpt #: 278 total cpu time spent up to now is 49.0 secs Computing kpt #: 279 total cpu time spent up to now is 49.2 secs Computing kpt #: 280 total cpu time spent up to now is 49.5 secs Computing kpt #: 281 total cpu time spent up to now is 49.7 secs Computing kpt #: 282 total cpu time spent up to now is 49.9 secs Computing kpt #: 283 total cpu time spent up to now is 50.1 secs Computing kpt #: 284 total cpu time spent up to now is 50.3 secs Computing kpt #: 285 total cpu time spent up to now is 50.5 secs Computing kpt #: 286 total cpu time spent up to now is 50.6 secs Computing kpt #: 287 total cpu time spent up to now is 50.8 secs Computing kpt #: 288 total cpu time spent up to now is 51.0 secs Computing kpt #: 289 total cpu time spent up to now is 51.1 secs Computing kpt #: 290 total cpu time spent up to now is 51.3 secs Computing kpt #: 291 total cpu time spent up to now is 51.4 secs Computing kpt #: 292 total cpu time spent up to now is 51.6 secs Computing kpt #: 293 total cpu time spent up to now is 51.8 secs Computing kpt #: 294 total cpu time spent up to now is 51.9 secs Computing kpt #: 295 total cpu time spent up to now is 52.1 secs Computing kpt #: 296 total cpu time spent up to now is 52.2 secs Computing kpt #: 297 total cpu time spent up to now is 52.4 secs Computing kpt #: 298 total cpu time spent up to now is 52.5 secs Computing kpt #: 299 total cpu time spent up to now is 52.6 secs Computing kpt #: 300 total cpu time spent up to now is 52.8 secs Computing kpt #: 301 total cpu time spent up to now is 52.9 secs Computing kpt #: 302 total cpu time spent up to now is 53.1 secs Computing kpt #: 303 total cpu time spent up to now is 53.2 secs Computing kpt #: 304 total cpu time spent up to now is 53.4 secs Computing kpt #: 305 total cpu time spent up to now is 53.5 secs Computing kpt #: 306 total cpu time spent up to now is 53.7 secs Computing kpt #: 307 total cpu time spent up to now is 53.9 secs Computing kpt #: 308 total cpu time spent up to now is 54.0 secs Computing kpt #: 309 total cpu time spent up to now is 54.2 secs Computing kpt #: 310 total cpu time spent up to now is 54.4 secs Computing kpt #: 311 total cpu time spent up to now is 54.5 secs Computing kpt #: 312 total cpu time spent up to now is 54.7 secs Computing kpt #: 313 total cpu time spent up to now is 54.9 secs Computing kpt #: 314 total cpu time spent up to now is 55.1 secs Computing kpt #: 315 total cpu time spent up to now is 55.2 secs Computing kpt #: 316 total cpu time spent up to now is 55.4 secs Computing kpt #: 317 total cpu time spent up to now is 55.6 secs Computing kpt #: 318 total cpu time spent up to now is 55.8 secs Computing kpt #: 319 total cpu time spent up to now is 56.0 secs Computing kpt #: 320 total cpu time spent up to now is 56.2 secs ethr = 6.25E-08, avg # of iterations = 19.2 total cpu time spent up to now is 56.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -26.6048 -26.6048 -11.1409 -11.1409 -10.2625 -10.2625 -9.9965 -9.9965 -9.9965 -9.9965 0.8195 0.8195 1.3148 1.3148 1.3148 1.3148 5.6074 5.6074 8.7576 8.7576 8.7576 8.7576 8.7597 8.7597 k = 0.0104-0.0060 0.0085 ( 2866 PWs) bands (ev): -26.6047 -26.6047 -11.1412 -11.1412 -10.2623 -10.2623 -9.9965 -9.9965 -9.9961 -9.9961 0.8184 0.8184 1.3128 1.3128 1.3144 1.3144 5.6114 5.6114 8.7549 8.7549 8.7604 8.7604 8.7621 8.7621 k = 0.0208-0.0120 0.0170 ( 2866 PWs) bands (ev): -26.6047 -26.6047 -11.1422 -11.1422 -10.2619 -10.2619 -9.9966 -9.9966 -9.9953 -9.9953 0.8154 0.8154 1.3070 1.3070 1.3131 1.3131 5.6233 5.6233 8.7450 8.7450 8.7688 8.7688 8.7704 8.7704 k = 0.0312-0.0180 0.0255 ( 2850 PWs) bands (ev): -26.6046 -26.6046 -11.1438 -11.1438 -10.2611 -10.2611 -9.9968 -9.9968 -9.9938 -9.9938 0.8102 0.8102 1.2974 1.2974 1.3110 1.3110 5.6429 5.6429 8.7285 8.7285 8.7826 8.7826 8.7845 8.7845 k = 0.0417-0.0241 0.0340 ( 2842 PWs) bands (ev): -26.6046 -26.6046 -11.1459 -11.1459 -10.2600 -10.2600 -9.9970 -9.9970 -9.9919 -9.9919 0.8030 0.8030 1.2845 1.2845 1.3082 1.3082 5.6700 5.6700 8.7059 8.7059 8.8019 8.8019 8.8043 8.8043 k = 0.0521-0.0301 0.0425 ( 2842 PWs) bands (ev): -26.6045 -26.6045 -11.1485 -11.1485 -10.2588 -10.2588 -9.9974 -9.9974 -9.9894 -9.9894 0.7935 0.7935 1.2685 1.2685 1.3045 1.3045 5.7042 5.7042 8.6775 8.6775 8.8267 8.8267 8.8295 8.8295 k = 0.0625-0.0361 0.0510 ( 2826 PWs) bands (ev): -26.6044 -26.6044 -11.1516 -11.1516 -10.2573 -10.2573 -9.9978 -9.9978 -9.9865 -9.9865 0.7819 0.7819 1.2501 1.2501 1.3000 1.3000 5.7451 5.7451 8.6438 8.6438 8.8569 8.8569 8.8603 8.8603 k = 0.0729-0.0421 0.0595 ( 2830 PWs) bands (ev): -26.6043 -26.6043 -11.1551 -11.1551 -10.2558 -10.2558 -9.9983 -9.9983 -9.9832 -9.9832 0.7681 0.7681 1.2297 1.2297 1.2949 1.2949 5.7922 5.7922 8.6054 8.6054 8.8924 8.8924 8.8966 8.8966 k = 0.0833-0.0481 0.0680 ( 2830 PWs) bands (ev): -26.6042 -26.6042 -11.1588 -11.1588 -10.2542 -10.2542 -9.9988 -9.9988 -9.9795 -9.9795 0.7520 0.7520 1.2078 1.2078 1.2890 1.2890 5.8450 5.8450 8.5627 8.5627 8.9332 8.9332 8.9382 8.9382 k = 0.0938-0.0541 0.0765 ( 2830 PWs) bands (ev): -26.6041 -26.6041 -11.1628 -11.1628 -10.2526 -10.2526 -9.9995 -9.9995 -9.9755 -9.9755 0.7337 0.7337 1.1850 1.1850 1.2826 1.2826 5.9029 5.9029 8.5164 8.5164 8.9791 8.9791 8.9850 8.9850 k = 0.1042-0.0601 0.0851 ( 2842 PWs) bands (ev): -26.6039 -26.6039 -11.1669 -11.1669 -10.2511 -10.2511 -10.0002 -10.0002 -9.9713 -9.9713 0.7132 0.7132 1.1619 1.1619 1.2755 1.2755 5.9653 5.9653 8.4669 8.4669 9.0301 9.0301 9.0370 9.0370 k = 0.1146-0.0662 0.0936 ( 2842 PWs) bands (ev): -26.6038 -26.6038 -11.1709 -11.1709 -10.2496 -10.2496 -10.0010 -10.0010 -9.9669 -9.9669 0.6907 0.6907 1.1388 1.1388 1.2679 1.2679 6.0319 6.0319 8.4148 8.4148 9.0861 9.0861 9.0940 9.0940 k = 0.1250-0.0722 0.1021 ( 2850 PWs) bands (ev): -26.6036 -26.6036 -11.1749 -11.1749 -10.2482 -10.2482 -10.0018 -10.0018 -9.9626 -9.9626 0.6663 0.6663 1.1161 1.1161 1.2598 1.2598 6.1020 6.1020 8.3606 8.3606 9.1469 9.1469 9.1560 9.1560 k = 0.1354-0.0782 0.1106 ( 2854 PWs) bands (ev): -26.6034 -26.6034 -11.1788 -11.1788 -10.2471 -10.2471 -10.0027 -10.0027 -9.9582 -9.9582 0.6403 0.6403 1.0942 1.0942 1.2512 1.2512 6.1752 6.1752 8.3048 8.3048 9.2125 9.2125 9.2228 9.2228 k = 0.1458-0.0842 0.1191 ( 2858 PWs) bands (ev): -26.6032 -26.6032 -11.1824 -11.1824 -10.2460 -10.2460 -10.0037 -10.0037 -9.9541 -9.9541 0.6129 0.6129 1.0730 1.0730 1.2423 1.2423 6.2510 6.2510 8.2478 8.2478 9.2826 9.2826 9.2943 9.2943 k = 0.1562-0.0902 0.1276 ( 2858 PWs) bands (ev): -26.6030 -26.6030 -11.1856 -11.1856 -10.2452 -10.2452 -10.0046 -10.0046 -9.9501 -9.9501 0.5847 0.5847 1.0529 1.0529 1.2331 1.2331 6.3290 6.3290 8.1900 8.1900 9.3573 9.3573 9.3702 9.3702 k = 0.1667-0.0962 0.1361 ( 2862 PWs) bands (ev): -26.6028 -26.6028 -11.1885 -11.1885 -10.2446 -10.2446 -10.0057 -10.0057 -9.9465 -9.9465 0.5559 0.5559 1.0338 1.0338 1.2236 1.2236 6.4088 6.4088 8.1317 8.1317 9.4362 9.4362 9.4505 9.4505 k = 0.1771-0.1022 0.1446 ( 2866 PWs) bands (ev): -26.6026 -26.6026 -11.1908 -11.1908 -10.2442 -10.2442 -10.0068 -10.0068 -9.9434 -9.9434 0.5269 0.5269 1.0156 1.0156 1.2139 1.2139 6.4901 6.4901 8.0732 8.0732 9.5191 9.5191 9.5349 9.5349 k = 0.1875-0.1083 0.1531 ( 2866 PWs) bands (ev): -26.6024 -26.6024 -11.1927 -11.1927 -10.2441 -10.2441 -10.0079 -10.0079 -9.9408 -9.9408 0.4982 0.4982 0.9985 0.9985 1.2041 1.2041 6.5727 6.5727 8.0149 8.0149 9.6061 9.6061 9.6233 9.6233 k = 0.1979-0.1143 0.1616 ( 2874 PWs) bands (ev): -26.6021 -26.6021 -11.1939 -11.1939 -10.2441 -10.2441 -10.0091 -10.0091 -9.9388 -9.9388 0.4700 0.4700 0.9822 0.9822 1.1941 1.1941 6.6561 6.6561 7.9570 7.9570 9.6967 9.6967 9.7154 9.7154 k = 0.2083-0.1203 0.1701 ( 2882 PWs) bands (ev): -26.6019 -26.6019 -11.1946 -11.1946 -10.2444 -10.2444 -10.0102 -10.0102 -9.9374 -9.9374 0.4427 0.4427 0.9669 0.9669 1.1841 1.1841 6.7402 6.7402 7.8997 7.8997 9.7908 9.7908 9.8109 9.8109 k = 0.2188-0.1263 0.1786 ( 2882 PWs) bands (ev): -26.6017 -26.6017 -11.1945 -11.1945 -10.2449 -10.2449 -10.0114 -10.0114 -9.9369 -9.9369 0.4166 0.4166 0.9524 0.9524 1.1742 1.1742 6.8248 6.8248 7.8432 7.8432 9.8882 9.8882 9.9088 9.9089 k = 0.2292-0.1323 0.1871 ( 2874 PWs) bands (ev): -26.6014 -26.6014 -11.1937 -11.1937 -10.2456 -10.2456 -10.0126 -10.0126 -9.9370 -9.9370 0.3919 0.3919 0.9386 0.9386 1.1642 1.1642 6.9097 6.9097 7.7878 7.7878 9.9395 9.9395 9.9886 9.9886 k = 0.2396-0.1383 0.1956 ( 2874 PWs) bands (ev): -26.6012 -26.6012 -11.1922 -11.1922 -10.2466 -10.2466 -10.0139 -10.0139 -9.9381 -9.9381 0.3688 0.3688 0.9256 0.9256 1.1544 1.1544 6.9946 6.9946 7.7335 7.7335 9.9688 9.9688 10.0917 10.0917 k = 0.2500-0.1443 0.2041 ( 2858 PWs) bands (ev): -26.6009 -26.6009 -11.1900 -11.1900 -10.2478 -10.2478 -10.0151 -10.0151 -9.9399 -9.9399 0.3475 0.3475 0.9133 0.9133 1.1447 1.1447 7.0795 7.0795 7.6806 7.6806 9.9986 9.9986 10.1973 10.1973 k = 0.2604-0.1504 0.2126 ( 2862 PWs) bands (ev): -26.6007 -26.6007 -11.1870 -11.1870 -10.2492 -10.2492 -10.0163 -10.0163 -9.9426 -9.9426 0.3280 0.3280 0.9017 0.9017 1.1352 1.1352 7.1641 7.1641 7.6291 7.6291 10.0288 10.0288 10.3047 10.3047 k = 0.2708-0.1564 0.2211 ( 2862 PWs) bands (ev): -26.6004 -26.6004 -11.1833 -11.1833 -10.2508 -10.2508 -10.0175 -10.0175 -9.9461 -9.9461 0.3105 0.3105 0.8907 0.8907 1.1259 1.1259 7.2482 7.2482 7.5792 7.5792 10.0593 10.0593 10.4138 10.4138 k = 0.2812-0.1624 0.2296 ( 2862 PWs) bands (ev): -26.6002 -26.6002 -11.1789 -11.1789 -10.2527 -10.2527 -10.0188 -10.0188 -9.9504 -9.9504 0.2950 0.2950 0.8804 0.8804 1.1168 1.1168 7.3317 7.3317 7.5309 7.5309 10.0900 10.0900 10.5239 10.5239 k = 0.2917-0.1684 0.2381 ( 2866 PWs) bands (ev): -26.5999 -26.5999 -11.1737 -11.1737 -10.2547 -10.2547 -10.0200 -10.0200 -9.9556 -9.9556 0.2814 0.2814 0.8707 0.8707 1.1081 1.1081 7.4143 7.4143 7.4845 7.4845 10.1207 10.1207 10.6344 10.6344 k = 0.3021-0.1744 0.2467 ( 2866 PWs) bands (ev): -26.5997 -26.5997 -11.1679 -11.1679 -10.2571 -10.2571 -10.0212 -10.0212 -9.9614 -9.9614 0.2698 0.2698 0.8616 0.8616 1.0996 1.0996 7.4399 7.4399 7.4958 7.4958 10.1513 10.1513 10.7435 10.7436 k = 0.3125-0.1804 0.2552 ( 2866 PWs) bands (ev): -26.5995 -26.5995 -11.1614 -11.1614 -10.2596 -10.2596 -10.0223 -10.0223 -9.9678 -9.9678 0.2600 0.2600 0.8531 0.8531 1.0914 1.0914 7.3972 7.3972 7.5759 7.5759 10.1817 10.1817 10.8305 10.8305 k = 0.3229-0.1864 0.2637 ( 2858 PWs) bands (ev): -26.5993 -26.5993 -11.1543 -11.1543 -10.2624 -10.2624 -10.0234 -10.0234 -9.9748 -9.9748 0.2520 0.2520 0.8452 0.8452 1.0836 1.0836 7.3565 7.3565 7.6545 7.6545 10.2116 10.2116 10.8171 10.8171 k = 0.3333-0.1925 0.2722 ( 2854 PWs) bands (ev): -26.5990 -26.5990 -11.1468 -11.1468 -10.2655 -10.2655 -10.0245 -10.0245 -9.9822 -9.9822 0.2457 0.2457 0.8378 0.8378 1.0762 1.0762 7.3179 7.3179 7.7309 7.7309 10.2411 10.2411 10.7829 10.7829 k = 0.3438-0.1985 0.2807 ( 2862 PWs) bands (ev): -26.5988 -26.5988 -11.1387 -11.1387 -10.2688 -10.2688 -10.0256 -10.0256 -9.9900 -9.9900 0.2410 0.2410 0.8311 0.8311 1.0692 1.0692 7.2814 7.2814 7.8050 7.8050 10.2698 10.2698 10.7427 10.7427 k = 0.3542-0.2045 0.2892 ( 2870 PWs) bands (ev): -26.5987 -26.5987 -11.1303 -11.1303 -10.2723 -10.2723 -10.0266 -10.0266 -9.9980 -9.9980 0.2376 0.2376 0.8249 0.8249 1.0626 1.0626 7.2471 7.2471 7.8762 7.8762 10.2977 10.2977 10.7001 10.7001 k = 0.3646-0.2105 0.2977 ( 2870 PWs) bands (ev): -26.5985 -26.5985 -11.1217 -11.1217 -10.2760 -10.2760 -10.0276 -10.0276 -10.0061 -10.0061 0.2355 0.2355 0.8193 0.8193 1.0564 1.0564 7.2149 7.2149 7.9441 7.9441 10.3246 10.3246 10.6576 10.6576 k = 0.3750-0.2165 0.3062 ( 2886 PWs) bands (ev): -26.5983 -26.5983 -11.1128 -11.1128 -10.2800 -10.2800 -10.0285 -10.0285 -10.0142 -10.0142 0.2345 0.2345 0.8142 0.8142 1.0506 1.0506 7.1850 7.1850 8.0084 8.0084 10.3502 10.3502 10.6176 10.6176 k = 0.3854-0.2225 0.3147 ( 2878 PWs) bands (ev): -26.5981 -26.5981 -11.1039 -11.1039 -10.2841 -10.2841 -10.0294 -10.0294 -10.0221 -10.0221 0.2343 0.2343 0.8096 0.8096 1.0452 1.0452 7.1574 7.1574 8.0684 8.0684 10.3745 10.3745 10.5824 10.5824 k = 0.3958-0.2285 0.3232 ( 2874 PWs) bands (ev): -26.5980 -26.5980 -11.0951 -11.0951 -10.2884 -10.2884 -10.0301 -10.0301 -10.0297 -10.0297 0.2349 0.2349 0.8056 0.8056 1.0403 1.0403 7.1321 7.1321 8.1236 8.1236 10.3974 10.3974 10.5534 10.5534 k = 0.4062-0.2345 0.3317 ( 2870 PWs) bands (ev): -26.5978 -26.5978 -11.0865 -11.0865 -10.2927 -10.2927 -10.0369 -10.0369 -10.0309 -10.0309 0.2361 0.2361 0.8020 0.8020 1.0359 1.0359 7.1092 7.1092 8.1738 8.1738 10.4187 10.4187 10.5323 10.5323 k = 0.4167-0.2406 0.3402 ( 2870 PWs) bands (ev): -26.5977 -26.5977 -11.0782 -11.0782 -10.2970 -10.2970 -10.0436 -10.0436 -10.0315 -10.0315 0.2376 0.2376 0.7990 0.7990 1.0319 1.0319 7.0886 7.0886 8.2185 8.2185 10.4381 10.4381 10.5198 10.5198 k = 0.4271-0.2466 0.3487 ( 2866 PWs) bands (ev): -26.5976 -26.5976 -11.0704 -11.0704 -10.3012 -10.3012 -10.0496 -10.0496 -10.0321 -10.0321 0.2394 0.2394 0.7963 0.7963 1.0284 1.0284 7.0703 7.0703 8.2576 8.2576 10.4557 10.4557 10.5167 10.5167 k = 0.4375-0.2526 0.3572 ( 2886 PWs) bands (ev): -26.5975 -26.5975 -11.0633 -11.0633 -10.3052 -10.3052 -10.0551 -10.0551 -10.0327 -10.0327 0.2412 0.2412 0.7941 0.7941 1.0253 1.0253 7.0545 7.0545 8.2909 8.2909 10.4711 10.4711 10.5233 10.5233 k = 0.4479-0.2586 0.3657 ( 2886 PWs) bands (ev): -26.5974 -26.5974 -11.0570 -11.0570 -10.3088 -10.3088 -10.0597 -10.0597 -10.0331 -10.0331 0.2430 0.2430 0.7922 0.7922 1.0227 1.0227 7.0411 7.0411 8.3185 8.3185 10.4844 10.4844 10.5394 10.5394 k = 0.4583-0.2646 0.3742 ( 2894 PWs) bands (ev): -26.5974 -26.5974 -11.0516 -11.0516 -10.3120 -10.3120 -10.0636 -10.0636 -10.0335 -10.0335 0.2447 0.2447 0.7908 0.7908 1.0206 1.0206 7.0301 7.0301 8.3405 8.3405 10.4954 10.4954 10.5646 10.5646 k = 0.4688-0.2706 0.3827 ( 2882 PWs) bands (ev): -26.5973 -26.5973 -11.0473 -11.0473 -10.3146 -10.3146 -10.0666 -10.0666 -10.0337 -10.0337 0.2460 0.2460 0.7897 0.7897 1.0189 1.0189 7.0215 7.0215 8.3574 8.3574 10.5041 10.5041 10.5978 10.5978 k = 0.4792-0.2766 0.3912 ( 2874 PWs) bands (ev): -26.5973 -26.5973 -11.0441 -11.0441 -10.3166 -10.3166 -10.0688 -10.0688 -10.0339 -10.0339 0.2471 0.2471 0.7889 0.7889 1.0178 1.0178 7.0154 7.0154 8.3691 8.3691 10.5103 10.5103 10.6370 10.6370 k = 0.4896-0.2827 0.3997 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0421 -11.0421 -10.3178 -10.3178 -10.0701 -10.0701 -10.0341 -10.0341 0.2477 0.2477 0.7884 0.7884 1.0170 1.0170 7.0117 7.0117 8.3760 8.3760 10.5141 10.5141 10.6765 10.6765 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0415 -11.0415 -10.3182 -10.3182 -10.0706 -10.0706 -10.0341 -10.0341 0.2480 0.2480 0.7883 0.7883 1.0168 1.0168 7.0105 7.0105 8.3783 8.3783 10.5153 10.5153 10.6975 10.6975 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0415 -11.0415 -10.3182 -10.3182 -10.0706 -10.0706 -10.0341 -10.0341 0.2480 0.2480 0.7883 0.7883 1.0168 1.0168 7.0105 7.0105 8.3783 8.3783 10.5153 10.5153 10.6975 10.6975 k = 0.5000-0.2766 0.4168 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0420 -11.0420 -10.3180 -10.3180 -10.0704 -10.0704 -10.0338 -10.0338 0.2482 0.2482 0.7876 0.7876 1.0158 1.0158 7.0136 7.0136 8.3820 8.3820 10.5176 10.5176 10.6902 10.6902 k = 0.5000-0.2646 0.4253 ( 2880 PWs) bands (ev): -26.5972 -26.5972 -11.0434 -11.0434 -10.3173 -10.3173 -10.0700 -10.0700 -10.0330 -10.0330 0.2489 0.2489 0.7854 0.7854 1.0128 1.0128 7.0228 7.0228 8.3931 8.3931 10.5242 10.5242 10.6687 10.6687 k = 0.5000-0.2526 0.4338 ( 2884 PWs) bands (ev): -26.5972 -26.5972 -11.0458 -11.0458 -10.3163 -10.3163 -10.0693 -10.0693 -10.0316 -10.0316 0.2500 0.2500 0.7819 0.7819 1.0078 1.0078 7.0382 7.0382 8.4114 8.4114 10.5354 10.5354 10.6337 10.6337 k = 0.5000-0.2406 0.4423 ( 2882 PWs) bands (ev): -26.5972 -26.5972 -11.0490 -11.0490 -10.3148 -10.3148 -10.0684 -10.0684 -10.0296 -10.0296 0.2515 0.2515 0.7771 0.7771 1.0010 1.0010 7.0596 7.0596 8.4367 8.4367 10.5507 10.5507 10.5868 10.5868 k = 0.5000-0.2285 0.4508 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.0531 -11.0531 -10.3131 -10.3131 -10.0675 -10.0675 -10.0269 -10.0269 0.2534 0.2534 0.7711 0.7711 0.9925 0.9925 7.0870 7.0870 8.4687 8.4687 10.5274 10.5274 10.5723 10.5723 k = 0.5000-0.2165 0.4593 ( 2882 PWs) bands (ev): -26.5972 -26.5972 -11.0578 -11.0578 -10.3111 -10.3111 -10.0666 -10.0666 -10.0235 -10.0235 0.2557 0.2557 0.7641 0.7641 0.9823 0.9823 7.1204 7.1204 8.5070 8.5070 10.4598 10.4598 10.5968 10.5968 k = 0.5000-0.2045 0.4678 ( 2884 PWs) bands (ev): -26.5972 -26.5972 -11.0631 -11.0631 -10.3089 -10.3089 -10.0657 -10.0657 -10.0194 -10.0194 0.2583 0.2583 0.7562 0.7562 0.9707 0.9707 7.1595 7.1595 8.5512 8.5512 10.3834 10.3834 10.6260 10.6260 k = 0.5000-0.1925 0.4763 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.0689 -11.0689 -10.3066 -10.3066 -10.0650 -10.0650 -10.0146 -10.0146 0.2611 0.2611 0.7476 0.7476 0.9578 0.9578 7.2043 7.2043 8.6007 8.6007 10.2997 10.2997 10.6577 10.6577 k = 0.5000-0.1804 0.4848 ( 2880 PWs) bands (ev): -26.5972 -26.5972 -11.0751 -11.0751 -10.3043 -10.3043 -10.0644 -10.0644 -10.0093 -10.0093 0.2642 0.2642 0.7386 0.7386 0.9437 0.9437 7.2547 7.2547 8.6549 8.6549 10.2097 10.2097 10.6693 10.6693 k = 0.5000-0.1684 0.4933 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.0815 -11.0815 -10.3019 -10.3019 -10.0639 -10.0639 -10.0034 -10.0034 0.2674 0.2674 0.7294 0.7294 0.9288 0.9288 7.3105 7.3105 8.7132 8.7132 10.1142 10.1142 10.6430 10.6430 k = 0.5000-0.1564 0.5018 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.0880 -11.0880 -10.2996 -10.2996 -10.0636 -10.0636 -9.9972 -9.9972 0.2707 0.2707 0.7202 0.7202 0.9131 0.9131 7.3715 7.3715 8.7748 8.7748 10.0140 10.0140 10.6091 10.6091 k = 0.5000-0.1443 0.5103 ( 2886 PWs) bands (ev): -26.5972 -26.5972 -11.0945 -11.0945 -10.2974 -10.2974 -10.0634 -10.0634 -9.9908 -9.9908 0.2739 0.2739 0.7114 0.7114 0.8968 0.8968 7.4375 7.4375 8.8389 8.8389 9.9099 9.9099 10.5723 10.5723 k = 0.5000-0.1323 0.5188 ( 2882 PWs) bands (ev): -26.5972 -26.5972 -11.1009 -11.1009 -10.2953 -10.2953 -10.0632 -10.0632 -9.9843 -9.9843 0.2771 0.2771 0.7031 0.7031 0.8802 0.8802 7.5084 7.5084 8.9047 8.9047 9.8025 9.8025 10.5335 10.5335 k = 0.5000-0.1203 0.5273 ( 2884 PWs) bands (ev): -26.5972 -26.5972 -11.1071 -11.1071 -10.2933 -10.2933 -10.0631 -10.0631 -9.9778 -9.9778 0.2801 0.2801 0.6958 0.6958 0.8633 0.8633 7.5840 7.5840 8.9714 8.9714 9.6925 9.6925 10.4933 10.4933 k = 0.5000-0.1083 0.5358 ( 2884 PWs) bands (ev): -26.5972 -26.5972 -11.1130 -11.1130 -10.2914 -10.2914 -10.0631 -10.0631 -9.9715 -9.9715 0.2828 0.2828 0.6895 0.6895 0.8465 0.8465 7.6640 7.6640 9.0380 9.0380 9.5803 9.5803 10.4520 10.4520 k = 0.5000-0.0962 0.5443 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1185 -11.1185 -10.2898 -10.2898 -10.0631 -10.0631 -9.9655 -9.9655 0.2853 0.2853 0.6846 0.6846 0.8298 0.8298 7.7483 7.7483 9.1035 9.1035 9.4669 9.4669 10.4103 10.4103 k = 0.5000-0.0842 0.5528 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1235 -11.1235 -10.2883 -10.2883 -10.0631 -10.0631 -9.9599 -9.9599 0.2874 0.2874 0.6812 0.6812 0.8134 0.8134 7.8366 7.8366 9.1662 9.1662 9.3530 9.3530 10.3687 10.3687 k = 0.5000-0.0722 0.5613 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1280 -11.1280 -10.2870 -10.2870 -10.0631 -10.0631 -9.9548 -9.9548 0.2891 0.2891 0.6794 0.6794 0.7975 0.7975 7.9287 7.9287 9.2107 9.2107 9.2534 9.2534 10.3279 10.3279 k = 0.5000-0.0601 0.5698 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.1319 -11.1319 -10.2859 -10.2859 -10.0632 -10.0632 -9.9504 -9.9504 0.2905 0.2905 0.6792 0.6792 0.7823 0.7823 8.0243 8.0243 9.1162 9.1162 9.2883 9.2883 10.2891 10.2891 k = 0.5000-0.0481 0.5784 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.1352 -11.1352 -10.2850 -10.2850 -10.0632 -10.0632 -9.9466 -9.9466 0.2916 0.2916 0.6807 0.6807 0.7682 0.7682 8.1231 8.1231 9.0018 9.0018 9.3373 9.3373 10.2535 10.2535 k = 0.5000-0.0361 0.5869 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1377 -11.1377 -10.2843 -10.2843 -10.0633 -10.0633 -9.9436 -9.9436 0.2923 0.2923 0.6834 0.6834 0.7553 0.7553 8.2250 8.2250 8.8872 8.8872 9.3794 9.3794 10.2226 10.2226 k = 0.5000-0.0241 0.5954 ( 2860 PWs) bands (ev): -26.5971 -26.5971 -11.1396 -11.1396 -10.2838 -10.2838 -10.0633 -10.0633 -9.9414 -9.9414 0.2928 0.2928 0.6871 0.6871 0.7445 0.7445 8.3293 8.3293 8.7735 8.7735 9.4119 9.4119 10.1984 10.1984 k = 0.5000-0.0120 0.6039 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1407 -11.1407 -10.2835 -10.2835 -10.0633 -10.0633 -9.9401 -9.9401 0.2931 0.2931 0.6906 0.6906 0.7366 0.7366 8.4353 8.4353 8.6619 8.6619 9.4324 9.4324 10.1828 10.1828 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2834 -10.2834 -10.0634 -10.0634 -9.9397 -9.9397 0.2932 0.2932 0.6921 0.6921 0.7336 0.7336 8.5225 8.5225 8.5727 8.5727 9.4395 9.4395 10.1774 10.1774 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2834 -10.2834 -10.0634 -10.0634 -9.9397 -9.9397 0.2932 0.2932 0.6921 0.6921 0.7336 0.7336 8.5225 8.5225 8.5727 8.5727 9.4395 9.4395 10.1774 10.1774 k = 0.4926 0.0127 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2833 -10.2833 -10.0632 -10.0632 -9.9398 -9.9398 0.2928 0.2928 0.6896 0.6896 0.7370 0.7370 8.4661 8.4661 8.6303 8.6303 9.4373 9.4373 10.1805 10.1805 k = 0.4853 0.0255 0.6124 ( 2866 PWs) bands (ev): -26.5972 -26.5972 -11.1413 -11.1413 -10.2832 -10.2832 -10.0629 -10.0629 -9.9401 -9.9401 0.2918 0.2918 0.6835 0.6835 0.7455 0.7455 8.3918 8.3918 8.7085 8.7085 9.4316 9.4316 10.1888 10.1888 k = 0.4779 0.0382 0.6124 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1415 -11.1415 -10.2829 -10.2829 -10.0624 -10.0624 -9.9406 -9.9406 0.2902 0.2902 0.6758 0.6758 0.7569 0.7569 8.3182 8.3182 8.7888 8.7888 9.4233 9.4233 10.2007 10.2007 k = 0.4706 0.0509 0.6124 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.1417 -11.1417 -10.2825 -10.2825 -10.0616 -10.0616 -9.9414 -9.9414 0.2882 0.2882 0.6678 0.6678 0.7697 0.7697 8.2470 8.2470 8.8701 8.8701 9.4138 9.4138 10.2149 10.2149 k = 0.4632 0.0637 0.6124 ( 2879 PWs) bands (ev): -26.5972 -26.5972 -11.1421 -11.1421 -10.2821 -10.2821 -10.0607 -10.0607 -9.9424 -9.9424 0.2859 0.2859 0.6599 0.6599 0.7832 0.7832 8.1789 8.1789 8.9516 8.9516 9.4038 9.4038 10.2303 10.2303 k = 0.4559 0.0764 0.6124 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1424 -11.1424 -10.2816 -10.2816 -10.0596 -10.0596 -9.9435 -9.9435 0.2833 0.2833 0.6523 0.6523 0.7970 0.7970 8.1143 8.1143 9.0328 9.0328 9.3940 9.3940 10.2460 10.2460 k = 0.4485 0.0891 0.6124 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.1428 -11.1428 -10.2810 -10.2810 -10.0584 -10.0584 -9.9447 -9.9447 0.2807 0.2807 0.6452 0.6452 0.8106 0.8106 8.0538 8.0538 9.1129 9.1129 9.3851 9.3851 10.2614 10.2614 k = 0.4412 0.1019 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1432 -11.1432 -10.2805 -10.2805 -10.0570 -10.0570 -9.9460 -9.9460 0.2781 0.2781 0.6387 0.6387 0.8238 0.8238 7.9978 7.9978 9.1909 9.1909 9.3777 9.3777 10.2760 10.2760 k = 0.4338 0.1146 0.6124 ( 2875 PWs) bands (ev): -26.5973 -26.5973 -11.1436 -11.1436 -10.2800 -10.2800 -10.0557 -10.0557 -9.9475 -9.9475 0.2755 0.2755 0.6327 0.6327 0.8364 0.8364 7.9466 7.9466 9.2644 9.2644 9.3733 9.3733 10.2896 10.2896 k = 0.4265 0.1274 0.6124 ( 2877 PWs) bands (ev): -26.5973 -26.5973 -11.1439 -11.1439 -10.2794 -10.2794 -10.0542 -10.0542 -9.9489 -9.9489 0.2731 0.2731 0.6274 0.6274 0.8480 0.8480 7.9007 7.9007 9.3242 9.3242 9.3803 9.3803 10.3018 10.3018 k = 0.4191 0.1401 0.6124 ( 2879 PWs) bands (ev): -26.5973 -26.5973 -11.1443 -11.1443 -10.2790 -10.2790 -10.0529 -10.0529 -9.9503 -9.9503 0.2709 0.2709 0.6228 0.6228 0.8585 0.8585 7.8602 7.8602 9.3435 9.3435 9.4242 9.4242 10.3126 10.3126 k = 0.4118 0.1528 0.6124 ( 2879 PWs) bands (ev): -26.5973 -26.5973 -11.1446 -11.1446 -10.2785 -10.2785 -10.0516 -10.0516 -9.9516 -9.9516 0.2690 0.2690 0.6188 0.6188 0.8677 0.8677 7.8255 7.8255 9.3440 9.3440 9.4819 9.4819 10.3219 10.3219 k = 0.4044 0.1656 0.6124 ( 2873 PWs) bands (ev): -26.5973 -26.5973 -11.1449 -11.1449 -10.2782 -10.2782 -10.0504 -10.0504 -9.9527 -9.9527 0.2674 0.2674 0.6155 0.6155 0.8754 0.8754 7.7968 7.7968 9.3422 9.3422 9.5351 9.5351 10.3296 10.3296 k = 0.3971 0.1783 0.6124 ( 2872 PWs) bands (ev): -26.5973 -26.5973 -11.1451 -11.1451 -10.2779 -10.2779 -10.0494 -10.0494 -9.9537 -9.9537 0.2660 0.2660 0.6130 0.6130 0.8816 0.8816 7.7742 7.7742 9.3404 9.3404 9.5797 9.5797 10.3356 10.3356 k = 0.3897 0.1910 0.6124 ( 2876 PWs) bands (ev): -26.5973 -26.5973 -11.1453 -11.1453 -10.2776 -10.2776 -10.0487 -10.0487 -9.9545 -9.9545 0.2651 0.2651 0.6111 0.6111 0.8861 0.8861 7.7580 7.7580 9.3390 9.3390 9.6133 9.6133 10.3399 10.3399 k = 0.3824 0.2038 0.6124 ( 2876 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0483 -10.0483 -9.9549 -9.9549 0.2645 0.2645 0.6100 0.6100 0.8888 0.8888 7.7483 7.7483 9.3382 9.3382 9.6343 9.6343 10.3425 10.3425 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.3676 0.2123 0.6004 ( 2878 PWs) bands (ev): -26.5974 -26.5974 -11.1543 -11.1543 -10.2744 -10.2744 -10.0464 -10.0464 -9.9472 -9.9472 0.2586 0.2586 0.6003 0.6003 0.8850 0.8850 7.8162 7.8162 9.4264 9.4264 9.5697 9.5697 10.3040 10.3040 k = 0.3603 0.2080 0.5884 ( 2878 PWs) bands (ev): -26.5974 -26.5974 -11.1630 -11.1630 -10.2713 -10.2713 -10.0447 -10.0447 -9.9393 -9.9393 0.2511 0.2511 0.5936 0.5936 0.8811 0.8811 7.8873 7.8873 9.4665 9.4665 9.5431 9.5431 10.2718 10.2718 k = 0.3529 0.2038 0.5764 ( 2878 PWs) bands (ev): -26.5974 -26.5974 -11.1716 -11.1716 -10.2684 -10.2684 -10.0430 -10.0430 -9.9316 -9.9316 0.2420 0.2420 0.5896 0.5896 0.8781 0.8781 7.9575 7.9575 9.4074 9.4074 9.6080 9.6080 10.2512 10.2512 k = 0.3456 0.1995 0.5643 ( 2882 PWs) bands (ev): -26.5975 -26.5975 -11.1799 -11.1799 -10.2655 -10.2655 -10.0413 -10.0413 -9.9241 -9.9241 0.2316 0.2316 0.5882 0.5882 0.8759 0.8759 8.0256 8.0256 9.3382 9.3382 9.6693 9.6693 10.2484 10.2484 k = 0.3382 0.1953 0.5523 ( 2884 PWs) bands (ev): -26.5976 -26.5976 -11.1879 -11.1879 -10.2628 -10.2628 -10.0396 -10.0396 -9.9168 -9.9168 0.2202 0.2202 0.5893 0.5893 0.8746 0.8746 8.0904 8.0904 9.2695 9.2695 9.7115 9.7115 10.2687 10.2687 k = 0.3309 0.1910 0.5403 ( 2894 PWs) bands (ev): -26.5976 -26.5976 -11.1956 -11.1956 -10.2601 -10.2601 -10.0378 -10.0378 -9.9098 -9.9098 0.2083 0.2083 0.5925 0.5925 0.8743 0.8743 8.1502 8.1502 9.2024 9.2024 9.7330 9.7330 10.3128 10.3128 k = 0.3235 0.1868 0.5283 ( 2878 PWs) bands (ev): -26.5977 -26.5977 -11.2029 -11.2029 -10.2575 -10.2575 -10.0361 -10.0361 -9.9032 -9.9032 0.1963 0.1963 0.5977 0.5977 0.8749 0.8749 8.2032 8.2032 9.1373 9.1373 9.7395 9.7395 10.3752 10.3752 k = 0.3162 0.1825 0.5163 ( 2886 PWs) bands (ev): -26.5978 -26.5978 -11.2098 -11.2098 -10.2550 -10.2550 -10.0344 -10.0344 -9.8970 -9.8970 0.1847 0.1847 0.6045 0.6045 0.8765 0.8765 8.2473 8.2473 9.0744 9.0744 9.7389 9.7389 10.4478 10.4478 k = 0.3088 0.1783 0.5043 ( 2886 PWs) bands (ev): -26.5979 -26.5979 -11.2163 -11.2163 -10.2526 -10.2526 -10.0327 -10.0327 -9.8912 -9.8912 0.1739 0.1739 0.6126 0.6126 0.8791 0.8791 8.2805 8.2805 9.0139 9.0139 9.7385 9.7385 10.5234 10.5234 k = 0.3015 0.1741 0.4923 ( 2890 PWs) bands (ev): -26.5980 -26.5980 -11.2223 -11.2223 -10.2503 -10.2503 -10.0310 -10.0310 -9.8860 -9.8860 0.1641 0.1641 0.6219 0.6219 0.8828 0.8828 8.3008 8.3008 8.9559 8.9559 9.7434 9.7434 10.5964 10.5964 k = 0.2941 0.1698 0.4803 ( 2878 PWs) bands (ev): -26.5981 -26.5981 -11.2278 -11.2278 -10.2481 -10.2481 -10.0293 -10.0293 -9.8813 -9.8813 0.1558 0.1558 0.6320 0.6320 0.8876 0.8876 8.3069 8.3069 8.9005 8.9005 9.7566 9.7566 10.5445 10.5445 k = 0.2868 0.1656 0.4683 ( 2888 PWs) bands (ev): -26.5982 -26.5982 -11.2328 -11.2328 -10.2461 -10.2461 -10.0277 -10.0277 -9.8772 -9.8772 0.1491 0.1491 0.6429 0.6429 0.8934 0.8934 8.2983 8.2983 8.8478 8.8478 9.7793 9.7793 10.4686 10.4686 k = 0.2794 0.1613 0.4563 ( 2880 PWs) bands (ev): -26.5984 -26.5984 -11.2372 -11.2372 -10.2441 -10.2441 -10.0260 -10.0260 -9.8737 -9.8737 0.1442 0.1442 0.6545 0.6545 0.9002 0.9002 8.2755 8.2755 8.7979 8.7979 9.8114 9.8114 10.3931 10.3931 k = 0.2721 0.1571 0.4443 ( 2880 PWs) bands (ev): -26.5985 -26.5985 -11.2411 -11.2411 -10.2423 -10.2423 -10.0244 -10.0244 -9.8708 -9.8708 0.1413 0.1413 0.6665 0.6665 0.9081 0.9081 8.2395 8.2395 8.7508 8.7508 9.8513 9.8513 10.3180 10.3180 k = 0.2647 0.1528 0.4323 ( 2880 PWs) bands (ev): -26.5986 -26.5986 -11.2445 -11.2445 -10.2405 -10.2405 -10.0229 -10.0229 -9.8685 -9.8685 0.1406 0.1406 0.6790 0.6790 0.9171 0.9171 8.1920 8.1920 8.7066 8.7066 9.8967 9.8967 10.2437 10.2437 k = 0.2574 0.1486 0.4203 ( 2880 PWs) bands (ev): -26.5988 -26.5988 -11.2472 -11.2472 -10.2389 -10.2389 -10.0213 -10.0213 -9.8669 -9.8669 0.1420 0.1420 0.6919 0.6919 0.9270 0.9270 8.1345 8.1345 8.6655 8.6655 9.9446 9.9446 10.1702 10.1702 k = 0.2500 0.1443 0.4082 ( 2878 PWs) bands (ev): -26.5990 -26.5990 -11.2494 -11.2494 -10.2375 -10.2375 -10.0198 -10.0198 -9.8660 -9.8660 0.1459 0.1459 0.7051 0.7051 0.9378 0.9378 8.0688 8.0688 8.6274 8.6274 9.9921 9.9921 10.0977 10.0977 k = 0.2426 0.1401 0.3962 ( 2878 PWs) bands (ev): -26.5992 -26.5992 -11.2510 -11.2510 -10.2362 -10.2362 -10.0184 -10.0184 -9.8657 -9.8657 0.1520 0.1520 0.7186 0.7186 0.9495 0.9495 7.9964 7.9964 8.5925 8.5925 10.0260 10.0260 10.0363 10.0363 k = 0.2353 0.1358 0.3842 ( 2874 PWs) bands (ev): -26.5993 -26.5993 -11.2520 -11.2520 -10.2350 -10.2350 -10.0170 -10.0170 -9.8660 -9.8660 0.1606 0.1606 0.7325 0.7325 0.9619 0.9619 7.9185 7.9185 8.5609 8.5609 9.9561 9.9561 10.0736 10.0736 k = 0.2279 0.1316 0.3722 ( 2866 PWs) bands (ev): -26.5995 -26.5995 -11.2525 -11.2525 -10.2339 -10.2339 -10.0156 -10.0156 -9.8670 -9.8670 0.1716 0.1716 0.7468 0.7468 0.9750 0.9750 7.8361 7.8361 8.5324 8.5324 9.8873 9.8873 10.1020 10.1020 k = 0.2206 0.1274 0.3602 ( 2864 PWs) bands (ev): -26.5997 -26.5997 -11.2524 -11.2524 -10.2330 -10.2330 -10.0142 -10.0142 -9.8687 -9.8687 0.1849 0.1849 0.7613 0.7613 0.9888 0.9888 7.7501 7.7501 8.5073 8.5073 9.8199 9.8199 10.1193 10.1193 k = 0.2132 0.1231 0.3482 ( 2874 PWs) bands (ev): -26.5999 -26.5999 -11.2517 -11.2517 -10.2323 -10.2323 -10.0130 -10.0130 -9.8709 -9.8709 0.2005 0.2005 0.7763 0.7763 1.0030 1.0030 7.6613 7.6613 8.4855 8.4855 9.7541 9.7541 10.1241 10.1241 k = 0.2059 0.1189 0.3362 ( 2876 PWs) bands (ev): -26.6002 -26.6002 -11.2505 -11.2505 -10.2317 -10.2317 -10.0118 -10.0118 -9.8737 -9.8737 0.2184 0.2184 0.7916 0.7916 1.0177 1.0177 7.5702 7.5702 8.4670 8.4670 9.6899 9.6899 10.1161 10.1161 k = 0.1985 0.1146 0.3242 ( 2872 PWs) bands (ev): -26.6004 -26.6004 -11.2487 -11.2487 -10.2313 -10.2313 -10.0106 -10.0106 -9.8771 -9.8771 0.2385 0.2385 0.8074 0.8074 1.0327 1.0327 7.4775 7.4775 8.4518 8.4518 9.6275 9.6275 10.0956 10.0956 k = 0.1912 0.1104 0.3122 ( 2872 PWs) bands (ev): -26.6006 -26.6006 -11.2465 -11.2465 -10.2311 -10.2311 -10.0095 -10.0095 -9.8809 -9.8809 0.2607 0.2607 0.8237 0.8237 1.0480 1.0480 7.3834 7.3834 8.4399 8.4399 9.5668 9.5668 10.0636 10.0636 k = 0.1838 0.1061 0.3002 ( 2868 PWs) bands (ev): -26.6008 -26.6008 -11.2437 -11.2437 -10.2310 -10.2310 -10.0084 -10.0084 -9.8853 -9.8853 0.2848 0.2848 0.8404 0.8404 1.0634 1.0634 7.2885 7.2885 8.4313 8.4313 9.5081 9.5081 10.0215 10.0215 k = 0.1765 0.1019 0.2882 ( 2856 PWs) bands (ev): -26.6010 -26.6010 -11.2405 -11.2405 -10.2311 -10.2311 -10.0074 -10.0074 -9.8900 -9.8900 0.3106 0.3106 0.8576 0.8576 1.0788 1.0788 7.1929 7.1929 8.4258 8.4258 9.4512 9.4512 9.9706 9.9706 k = 0.1691 0.0976 0.2762 ( 2848 PWs) bands (ev): -26.6013 -26.6013 -11.2369 -11.2369 -10.2313 -10.2313 -10.0064 -10.0064 -9.8952 -9.8952 0.3380 0.3380 0.8753 0.8753 1.0943 1.0943 7.0972 7.0972 8.4236 8.4236 9.3963 9.3963 9.9124 9.9124 k = 0.1618 0.0934 0.2642 ( 2852 PWs) bands (ev): -26.6015 -26.6015 -11.2328 -11.2328 -10.2318 -10.2318 -10.0055 -10.0055 -9.9007 -9.9007 0.3668 0.3668 0.8937 0.8937 1.1097 1.1097 7.0015 7.0015 8.4244 8.4244 9.3435 9.3435 9.8484 9.8484 k = 0.1544 0.0891 0.2522 ( 2856 PWs) bands (ev): -26.6017 -26.6017 -11.2285 -11.2285 -10.2324 -10.2324 -10.0046 -10.0046 -9.9064 -9.9064 0.3967 0.3967 0.9126 0.9126 1.1249 1.1249 6.9062 6.9062 8.4282 8.4282 9.2927 9.2927 9.7799 9.7799 k = 0.1471 0.0849 0.2401 ( 2850 PWs) bands (ev): -26.6020 -26.6020 -11.2237 -11.2237 -10.2332 -10.2332 -10.0038 -10.0038 -9.9124 -9.9124 0.4275 0.4275 0.9321 0.9321 1.1399 1.1399 6.8116 6.8116 8.4349 8.4349 9.2441 9.2441 9.7083 9.7083 k = 0.1397 0.0807 0.2281 ( 2854 PWs) bands (ev): -26.6022 -26.6022 -11.2187 -11.2187 -10.2342 -10.2342 -10.0030 -10.0030 -9.9186 -9.9186 0.4589 0.4589 0.9523 0.9523 1.1547 1.1547 6.7179 6.7179 8.4442 8.4442 9.1976 9.1976 9.6348 9.6348 k = 0.1324 0.0764 0.2161 ( 2854 PWs) bands (ev): -26.6024 -26.6024 -11.2135 -11.2135 -10.2354 -10.2354 -10.0023 -10.0023 -9.9248 -9.9248 0.4905 0.4905 0.9732 0.9732 1.1691 1.1691 6.6254 6.6254 8.4561 8.4561 9.1533 9.1533 9.5603 9.5603 k = 0.1250 0.0722 0.2041 ( 2850 PWs) bands (ev): -26.6026 -26.6026 -11.2081 -11.2081 -10.2368 -10.2368 -10.0016 -10.0016 -9.9311 -9.9311 0.5221 0.5221 0.9948 0.9948 1.1831 1.1831 6.5346 6.5346 8.4704 8.4704 9.1113 9.1113 9.4860 9.4860 k = 0.1176 0.0679 0.1921 ( 2856 PWs) bands (ev): -26.6028 -26.6028 -11.2025 -11.2025 -10.2383 -10.2383 -10.0010 -10.0010 -9.9374 -9.9374 0.5532 0.5532 1.0172 1.0172 1.1966 1.1966 6.4456 6.4456 8.4868 8.4868 9.0715 9.0715 9.4127 9.4127 k = 0.1103 0.0637 0.1801 ( 2858 PWs) bands (ev): -26.6030 -26.6030 -11.1969 -11.1969 -10.2399 -10.2399 -10.0004 -10.0004 -9.9435 -9.9435 0.5837 0.5837 1.0402 1.0402 1.2097 1.2097 6.3588 6.3588 8.5051 8.5051 9.0339 9.0339 9.3412 9.3412 k = 0.1029 0.0594 0.1681 ( 2854 PWs) bands (ev): -26.6032 -26.6032 -11.1912 -11.1912 -10.2417 -10.2417 -9.9999 -9.9999 -9.9496 -9.9496 0.6130 0.6130 1.0639 1.0639 1.2222 1.2222 6.2747 6.2747 8.5249 8.5249 8.9988 8.9988 9.2721 9.2721 k = 0.0956 0.0552 0.1561 ( 2844 PWs) bands (ev): -26.6034 -26.6034 -11.1856 -11.1856 -10.2436 -10.2436 -9.9993 -9.9993 -9.9554 -9.9554 0.6410 0.6410 1.0881 1.0881 1.2341 1.2341 6.1936 6.1936 8.5462 8.5462 8.9659 8.9659 9.2059 9.2059 k = 0.0882 0.0509 0.1441 ( 2844 PWs) bands (ev): -26.6036 -26.6036 -11.1800 -11.1800 -10.2455 -10.2455 -9.9989 -9.9989 -9.9610 -9.9610 0.6673 0.6673 1.1128 1.1128 1.2453 1.2453 6.1158 6.1158 8.5683 8.5683 8.9354 8.9354 9.1432 9.1432 k = 0.0809 0.0467 0.1321 ( 2838 PWs) bands (ev): -26.6038 -26.6038 -11.1746 -11.1746 -10.2475 -10.2475 -9.9985 -9.9985 -9.9663 -9.9663 0.6918 0.6918 1.1376 1.1376 1.2558 1.2558 6.0419 6.0419 8.5910 8.5910 8.9073 8.9073 9.0843 9.0843 k = 0.0735 0.0425 0.1201 ( 2838 PWs) bands (ev): -26.6039 -26.6039 -11.1694 -11.1694 -10.2496 -10.2496 -9.9981 -9.9981 -9.9713 -9.9713 0.7142 0.7142 1.1623 1.1623 1.2656 1.2656 5.9723 5.9723 8.6139 8.6139 8.8816 8.8816 9.0296 9.0296 k = 0.0662 0.0382 0.1081 ( 2838 PWs) bands (ev): -26.6041 -26.6041 -11.1645 -11.1645 -10.2516 -10.2516 -9.9978 -9.9978 -9.9758 -9.9758 0.7345 0.7345 1.1866 1.1866 1.2747 1.2747 5.9075 5.9075 8.6366 8.6366 8.8582 8.8582 8.9794 8.9794 k = 0.0588 0.0340 0.0961 ( 2834 PWs) bands (ev): -26.6042 -26.6042 -11.1599 -11.1599 -10.2535 -10.2535 -9.9975 -9.9975 -9.9800 -9.9800 0.7526 0.7526 1.2099 1.2099 1.2828 1.2828 5.8478 5.8478 8.6586 8.6586 8.8373 8.8373 8.9339 8.9339 k = 0.0515 0.0297 0.0841 ( 2830 PWs) bands (ev): -26.6043 -26.6043 -11.1557 -11.1557 -10.2554 -10.2554 -9.9972 -9.9972 -9.9838 -9.9838 0.7685 0.7685 1.2320 1.2320 1.2902 1.2902 5.7938 5.7938 8.6795 8.6795 8.8189 8.8189 8.8934 8.8934 k = 0.0441 0.0255 0.0720 ( 2837 PWs) bands (ev): -26.6044 -26.6044 -11.1520 -11.1520 -10.2571 -10.2571 -9.9970 -9.9970 -9.9871 -9.9871 0.7822 0.7822 1.2523 1.2523 1.2966 1.2966 5.7459 5.7459 8.6987 8.6987 8.8029 8.8029 8.8580 8.8580 k = 0.0368 0.0212 0.0600 ( 2837 PWs) bands (ev): -26.6045 -26.6045 -11.1487 -11.1487 -10.2587 -10.2587 -9.9968 -9.9968 -9.9899 -9.9899 0.7937 0.7937 1.2704 1.2704 1.3021 1.3021 5.7045 5.7045 8.7159 8.7159 8.7893 8.7893 8.8278 8.8278 k = 0.0294 0.0170 0.0480 ( 2841 PWs) bands (ev): -26.6046 -26.6046 -11.1459 -11.1459 -10.2600 -10.2600 -9.9967 -9.9967 -9.9922 -9.9922 0.8030 0.8030 1.2858 1.2858 1.3066 1.3066 5.6701 5.6701 8.7306 8.7306 8.7782 8.7782 8.8029 8.8029 k = 0.0221 0.0127 0.0360 ( 2849 PWs) bands (ev): -26.6046 -26.6046 -11.1438 -11.1438 -10.2611 -10.2611 -9.9966 -9.9966 -9.9940 -9.9940 0.8103 0.8103 1.2982 1.2982 1.3102 1.3102 5.6429 5.6429 8.7425 8.7425 8.7695 8.7695 8.7835 8.7835 k = 0.0147 0.0085 0.0240 ( 2865 PWs) bands (ev): -26.6047 -26.6047 -11.1422 -11.1422 -10.2619 -10.2619 -9.9965 -9.9965 -9.9954 -9.9954 0.8154 0.8154 1.3074 1.3074 1.3128 1.3128 5.6233 5.6233 8.7512 8.7512 8.7633 8.7633 8.7697 8.7697 k = 0.0074 0.0042 0.0120 ( 2869 PWs) bands (ev): -26.6047 -26.6047 -11.1412 -11.1412 -10.2623 -10.2623 -9.9964 -9.9964 -9.9962 -9.9962 0.8184 0.8184 1.3129 1.3129 1.3143 1.3143 5.6114 5.6114 8.7564 8.7564 8.7594 8.7594 8.7616 8.7616 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -26.6048 -26.6048 -11.1409 -11.1409 -10.2625 -10.2625 -9.9965 -9.9965 -9.9965 -9.9965 0.8195 0.8195 1.3148 1.3148 1.3148 1.3148 5.6074 5.6074 8.7576 8.7576 8.7576 8.7576 8.7597 8.7597 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -26.6048 -26.6048 -11.1409 -11.1409 -10.2625 -10.2625 -9.9965 -9.9965 -9.9965 -9.9965 0.8195 0.8195 1.3148 1.3148 1.3148 1.3148 5.6074 5.6074 8.7576 8.7576 8.7576 8.7576 8.7597 8.7597 k = 0.0119 0.0069 0.0049 ( 2870 PWs) bands (ev): -26.6047 -26.6047 -11.1412 -11.1412 -10.2624 -10.2624 -9.9964 -9.9964 -9.9962 -9.9962 0.8185 0.8185 1.3130 1.3130 1.3143 1.3143 5.6113 5.6113 8.7568 8.7568 8.7594 8.7594 8.7610 8.7610 k = 0.0238 0.0137 0.0097 ( 2870 PWs) bands (ev): -26.6047 -26.6047 -11.1422 -11.1422 -10.2619 -10.2619 -9.9965 -9.9965 -9.9954 -9.9954 0.8155 0.8155 1.3076 1.3076 1.3126 1.3126 5.6230 5.6230 8.7533 8.7533 8.7646 8.7646 8.7660 8.7660 k = 0.0357 0.0206 0.0146 ( 2846 PWs) bands (ev): -26.6046 -26.6046 -11.1437 -11.1437 -10.2611 -10.2611 -9.9965 -9.9965 -9.9941 -9.9941 0.8104 0.8104 1.2988 1.2988 1.3100 1.3100 5.6423 5.6423 8.7473 8.7473 8.7733 8.7733 8.7746 8.7746 k = 0.0476 0.0275 0.0194 ( 2840 PWs) bands (ev): -26.6046 -26.6046 -11.1459 -11.1459 -10.2600 -10.2600 -9.9965 -9.9965 -9.9924 -9.9924 0.8033 0.8033 1.2867 1.2867 1.3063 1.3063 5.6691 5.6691 8.7391 8.7391 8.7854 8.7854 8.7865 8.7865 k = 0.0595 0.0344 0.0243 ( 2840 PWs) bands (ev): -26.6045 -26.6045 -11.1486 -11.1486 -10.2587 -10.2587 -9.9966 -9.9966 -9.9901 -9.9901 0.7942 0.7942 1.2716 1.2716 1.3015 1.3015 5.7031 5.7031 8.7291 8.7291 8.8009 8.8009 8.8018 8.8018 k = 0.0714 0.0412 0.0292 ( 2828 PWs) bands (ev): -26.6044 -26.6044 -11.1519 -11.1519 -10.2571 -10.2571 -9.9967 -9.9967 -9.9874 -9.9874 0.7829 0.7829 1.2539 1.2539 1.2958 1.2958 5.7439 5.7439 8.7176 8.7176 8.8197 8.8197 8.8205 8.8205 k = 0.0833 0.0481 0.0340 ( 2828 PWs) bands (ev): -26.6043 -26.6043 -11.1557 -11.1557 -10.2553 -10.2553 -9.9967 -9.9967 -9.9842 -9.9842 0.7694 0.7694 1.2339 1.2339 1.2891 1.2891 5.7914 5.7914 8.7048 8.7048 8.8419 8.8419 8.8424 8.8424 k = 0.0952 0.0550 0.0389 ( 2827 PWs) bands (ev): -26.6042 -26.6042 -11.1600 -11.1600 -10.2534 -10.2534 -9.9969 -9.9969 -9.9806 -9.9806 0.7538 0.7538 1.2120 1.2120 1.2816 1.2816 5.8449 5.8449 8.6915 8.6915 8.8673 8.8673 8.8676 8.8676 k = 0.1071 0.0619 0.0437 ( 2830 PWs) bands (ev): -26.6041 -26.6041 -11.1648 -11.1648 -10.2513 -10.2513 -9.9970 -9.9970 -9.9764 -9.9764 0.7359 0.7359 1.1887 1.1887 1.2732 1.2732 5.9041 5.9041 8.6779 8.6779 8.8960 8.8960 8.8960 8.8960 k = 0.1190 0.0687 0.0486 ( 2830 PWs) bands (ev): -26.6039 -26.6039 -11.1699 -11.1699 -10.2492 -10.2492 -9.9972 -9.9972 -9.9718 -9.9718 0.7157 0.7157 1.1643 1.1643 1.2640 1.2640 5.9685 5.9685 8.6644 8.6644 8.9275 8.9275 8.9278 8.9278 k = 0.1310 0.0756 0.0535 ( 2836 PWs) bands (ev): -26.6038 -26.6038 -11.1754 -11.1754 -10.2469 -10.2469 -9.9973 -9.9973 -9.9668 -9.9668 0.6933 0.6933 1.1393 1.1393 1.2541 1.2541 6.0376 6.0376 8.6515 8.6515 8.9621 8.9621 8.9627 8.9627 k = 0.1429 0.0825 0.0583 ( 2836 PWs) bands (ev): -26.6036 -26.6036 -11.1813 -11.1813 -10.2447 -10.2447 -9.9975 -9.9975 -9.9614 -9.9614 0.6687 0.6687 1.1140 1.1140 1.2435 1.2435 6.1110 6.1110 8.6398 8.6398 8.9997 8.9997 9.0006 9.0006 k = 0.1548 0.0894 0.0632 ( 2836 PWs) bands (ev): -26.6034 -26.6034 -11.1874 -11.1874 -10.2424 -10.2424 -9.9977 -9.9977 -9.9556 -9.9556 0.6419 0.6419 1.0888 1.0888 1.2323 1.2323 6.1879 6.1879 8.6295 8.6295 9.0403 9.0403 9.0415 9.0415 k = 0.1667 0.0962 0.0680 ( 2860 PWs) bands (ev): -26.6033 -26.6033 -11.1937 -11.1937 -10.2401 -10.2401 -9.9979 -9.9979 -9.9495 -9.9495 0.6131 0.6131 1.0640 1.0640 1.2207 1.2207 6.2680 6.2680 8.6211 8.6211 9.0836 9.0836 9.0852 9.0852 k = 0.1786 0.1031 0.0729 ( 2860 PWs) bands (ev): -26.6031 -26.6031 -11.2003 -11.2003 -10.2379 -10.2379 -9.9981 -9.9981 -9.9430 -9.9430 0.5825 0.5825 1.0397 1.0397 1.2085 1.2085 6.3506 6.3506 8.6150 8.6150 9.1299 9.1299 9.1318 9.1318 k = 0.1905 0.1100 0.0778 ( 2869 PWs) bands (ev): -26.6029 -26.6029 -11.2069 -11.2069 -10.2358 -10.2358 -9.9983 -9.9983 -9.9362 -9.9362 0.5502 0.5502 1.0161 1.0161 1.1960 1.1960 6.4352 6.4352 8.6117 8.6117 9.1788 9.1788 9.1811 9.1811 k = 0.2024 0.1168 0.0826 ( 2866 PWs) bands (ev): -26.6027 -26.6027 -11.2137 -11.2137 -10.2337 -10.2337 -9.9985 -9.9985 -9.9292 -9.9292 0.5166 0.5166 0.9932 0.9932 1.1833 1.1833 6.5210 6.5210 8.6114 8.6114 9.2305 9.2305 9.2331 9.2331 k = 0.2143 0.1237 0.0875 ( 2866 PWs) bands (ev): -26.6025 -26.6025 -11.2205 -11.2205 -10.2317 -10.2317 -9.9987 -9.9987 -9.9220 -9.9220 0.4818 0.4818 0.9713 0.9713 1.1703 1.1703 6.6076 6.6076 8.6147 8.6147 9.2847 9.2847 9.2876 9.2876 k = 0.2262 0.1306 0.0923 ( 2872 PWs) bands (ev): -26.6023 -26.6023 -11.2273 -11.2273 -10.2298 -10.2298 -9.9990 -9.9990 -9.9146 -9.9146 0.4463 0.4463 0.9502 0.9502 1.1571 1.1571 6.6942 6.6942 8.6218 8.6218 9.3414 9.3414 9.3447 9.3447 k = 0.2381 0.1375 0.0972 ( 2875 PWs) bands (ev): -26.6020 -26.6020 -11.2341 -11.2341 -10.2280 -10.2280 -9.9992 -9.9992 -9.9071 -9.9071 0.4102 0.4102 0.9300 0.9300 1.1440 1.1440 6.7802 6.7802 8.6330 8.6330 9.4006 9.4006 9.4042 9.4042 k = 0.2500 0.1443 0.1021 ( 2872 PWs) bands (ev): -26.6018 -26.6018 -11.2409 -11.2409 -10.2263 -10.2263 -9.9994 -9.9994 -9.8995 -9.8995 0.3740 0.3740 0.9107 0.9107 1.1308 1.1308 6.8650 6.8650 8.6486 8.6486 9.4621 9.4621 9.4661 9.4661 k = 0.2619 0.1512 0.1069 ( 2878 PWs) bands (ev): -26.6016 -26.6016 -11.2475 -11.2475 -10.2247 -10.2247 -9.9996 -9.9996 -9.8919 -9.8919 0.3378 0.3378 0.8923 0.8923 1.1177 1.1177 6.9477 6.9477 8.6689 8.6689 9.5259 9.5259 9.5302 9.5302 k = 0.2738 0.1581 0.1118 ( 2878 PWs) bands (ev): -26.6014 -26.6014 -11.2541 -11.2541 -10.2232 -10.2232 -9.9999 -9.9999 -9.8844 -9.8844 0.3019 0.3019 0.8747 0.8747 1.1047 1.1047 7.0280 7.0280 8.6940 8.6940 9.5919 9.5919 9.5966 9.5966 k = 0.2857 0.1650 0.1166 ( 2878 PWs) bands (ev): -26.6012 -26.6012 -11.2604 -11.2604 -10.2219 -10.2219 -10.0001 -10.0001 -9.8769 -9.8769 0.2666 0.2666 0.8579 0.8579 1.0920 1.0920 7.1050 7.1050 8.7240 8.7240 9.6600 9.6600 9.6651 9.6651 k = 0.2976 0.1718 0.1215 ( 2878 PWs) bands (ev): -26.6010 -26.6010 -11.2666 -11.2666 -10.2206 -10.2206 -10.0003 -10.0003 -9.8695 -9.8695 0.2321 0.2321 0.8420 0.8420 1.0796 1.0796 7.1784 7.1784 8.7588 8.7588 9.7301 9.7301 9.7356 9.7356 k = 0.3095 0.1787 0.1264 ( 2887 PWs) bands (ev): -26.6008 -26.6008 -11.2726 -11.2726 -10.2195 -10.2195 -10.0005 -10.0005 -9.8623 -9.8623 0.1987 0.1987 0.8269 0.8269 1.0675 1.0675 7.2476 7.2476 8.7981 8.7981 9.8021 9.8021 9.8079 9.8079 k = 0.3214 0.1856 0.1312 ( 2887 PWs) bands (ev): -26.6006 -26.6006 -11.2783 -11.2783 -10.2184 -10.2184 -10.0007 -10.0007 -9.8553 -9.8553 0.1664 0.1664 0.8126 0.8126 1.0559 1.0559 7.3124 7.3124 8.8417 8.8417 9.8759 9.8759 9.8821 9.8821 k = 0.3333 0.1925 0.1361 ( 2899 PWs) bands (ev): -26.6004 -26.6004 -11.2838 -11.2838 -10.2174 -10.2174 -10.0009 -10.0009 -9.8486 -9.8486 0.1355 0.1355 0.7992 0.7992 1.0447 1.0447 7.3725 7.3725 8.8889 8.8889 9.9513 9.9513 9.9580 9.9580 k = 0.3452 0.1993 0.1409 ( 2890 PWs) bands (ev): -26.6002 -26.6002 -11.2890 -11.2890 -10.2166 -10.2166 -10.0011 -10.0011 -9.8421 -9.8421 0.1061 0.1061 0.7866 0.7866 1.0341 1.0341 7.4278 7.4278 8.9391 8.9391 10.0282 10.0282 10.0353 10.0353 k = 0.3571 0.2062 0.1458 ( 2890 PWs) bands (ev): -26.6000 -26.6000 -11.2938 -11.2938 -10.2158 -10.2158 -10.0013 -10.0013 -9.8359 -9.8359 0.0784 0.0784 0.7749 0.7749 1.0240 1.0240 7.4784 7.4784 8.9913 8.9913 10.1064 10.1064 10.1140 10.1140 k = 0.3690 0.2131 0.1507 ( 2869 PWs) bands (ev): -26.5998 -26.5998 -11.2983 -11.2983 -10.2150 -10.2150 -10.0014 -10.0014 -9.8301 -9.8301 0.0524 0.0524 0.7640 0.7640 1.0146 1.0146 7.5243 7.5243 9.0445 9.0445 10.1857 10.1857 10.1939 10.1939 k = 0.3810 0.2199 0.1555 ( 2875 PWs) bands (ev): -26.5997 -26.5997 -11.3026 -11.3026 -10.2144 -10.2144 -10.0016 -10.0016 -9.8247 -9.8247 0.0284 0.0284 0.7540 0.7540 1.0058 1.0058 7.5657 7.5657 9.0977 9.0977 10.2657 10.2657 10.2746 10.2746 k = 0.3929 0.2268 0.1604 ( 2875 PWs) bands (ev): -26.5996 -26.5996 -11.3064 -11.3064 -10.2138 -10.2138 -10.0017 -10.0017 -9.8198 -9.8198 0.0064 0.0064 0.7450 0.7450 0.9977 0.9977 7.6026 7.6026 9.1497 9.1497 10.3462 10.3462 10.3557 10.3557 k = 0.4048 0.2337 0.1652 ( 2869 PWs) bands (ev): -26.5994 -26.5994 -11.3099 -11.3099 -10.2133 -10.2133 -10.0019 -10.0019 -9.8152 -9.8152 -0.0135 -0.0135 0.7368 0.7368 0.9904 0.9904 7.6353 7.6353 9.1995 9.1995 10.4268 10.4268 10.4370 10.4370 k = 0.4167 0.2406 0.1701 ( 2869 PWs) bands (ev): -26.5993 -26.5993 -11.3130 -11.3130 -10.2129 -10.2129 -10.0020 -10.0020 -9.8112 -9.8112 -0.0313 -0.0313 0.7295 0.7295 0.9839 0.9839 7.6639 7.6639 9.2459 9.2459 10.5067 10.5067 10.5179 10.5179 k = 0.4286 0.2474 0.1750 ( 2878 PWs) bands (ev): -26.5992 -26.5992 -11.3157 -11.3157 -10.2126 -10.2126 -10.0021 -10.0021 -9.8077 -9.8077 -0.0468 -0.0468 0.7232 0.7232 0.9782 0.9782 7.6885 7.6885 9.2880 9.2880 10.5853 10.5853 10.5975 10.5975 k = 0.4405 0.2543 0.1798 ( 2872 PWs) bands (ev): -26.5991 -26.5991 -11.3180 -11.3180 -10.2123 -10.2123 -10.0022 -10.0022 -9.8046 -9.8046 -0.0600 -0.0600 0.7178 0.7178 0.9733 0.9733 7.7092 7.7092 9.3250 9.3250 10.6615 10.6615 10.6748 10.6748 k = 0.4524 0.2612 0.1847 ( 2872 PWs) bands (ev): -26.5990 -26.5990 -11.3199 -11.3199 -10.2120 -10.2120 -10.0023 -10.0023 -9.8021 -9.8021 -0.0709 -0.0709 0.7134 0.7134 0.9693 0.9693 7.7261 7.7261 9.3562 9.3562 10.7336 10.7336 10.7483 10.7483 k = 0.4643 0.2681 0.1895 ( 2890 PWs) bands (ev): -26.5990 -26.5990 -11.3214 -11.3214 -10.2119 -10.2119 -10.0023 -10.0023 -9.8002 -9.8002 -0.0794 -0.0794 0.7100 0.7100 0.9661 0.9661 7.7392 7.7392 9.3810 9.3810 10.7990 10.7990 10.8153 10.8153 k = 0.4762 0.2749 0.1944 ( 2893 PWs) bands (ev): -26.5990 -26.5990 -11.3224 -11.3224 -10.2117 -10.2117 -10.0024 -10.0024 -9.7988 -9.7988 -0.0855 -0.0855 0.7075 0.7075 0.9639 0.9639 7.7486 7.7486 9.3990 9.3990 10.8538 10.8538 10.8720 10.8720 k = 0.4881 0.2818 0.1993 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3231 -11.3231 -10.2116 -10.2116 -10.0024 -10.0024 -9.7979 -9.7979 -0.0892 -0.0892 0.7060 0.7060 0.9625 0.9625 7.7542 7.7542 9.4099 9.4099 10.8919 10.8919 10.9117 10.9117 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3233 -11.3233 -10.2116 -10.2116 -10.0024 -10.0024 -9.7976 -9.7976 -0.0904 -0.0904 0.7055 0.7055 0.9621 0.9621 7.7561 7.7561 9.4135 9.4135 10.9059 10.9059 10.9263 10.9263 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3233 -11.3233 -10.2116 -10.2116 -10.0024 -10.0024 -9.7976 -9.7976 -0.0904 -0.0904 0.7055 0.7055 0.9621 0.9621 7.7561 7.7561 9.4135 9.4135 10.9059 10.9059 10.9263 10.9263 k = 0.5042 0.2766 0.2109 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3230 -11.3230 -10.2117 -10.2117 -10.0025 -10.0025 -9.7979 -9.7979 -0.0897 -0.0897 0.7053 0.7053 0.9618 0.9618 7.7579 7.7579 9.4119 9.4119 10.9031 10.9031 10.9233 10.9233 k = 0.5083 0.2646 0.2177 ( 2890 PWs) bands (ev): -26.5989 -26.5989 -11.3220 -11.3220 -10.2120 -10.2120 -10.0027 -10.0027 -9.7989 -9.7989 -0.0874 -0.0874 0.7047 0.7047 0.9608 0.9608 7.7634 7.7634 9.4068 9.4068 10.8940 10.8940 10.9150 10.9150 k = 0.5125 0.2526 0.2245 ( 2892 PWs) bands (ev): -26.5989 -26.5989 -11.3204 -11.3204 -10.2125 -10.2125 -10.0031 -10.0031 -9.8005 -9.8005 -0.0837 -0.0837 0.7036 0.7036 0.9592 0.9592 7.7724 7.7724 9.3985 9.3985 10.8767 10.8767 10.9044 10.9044 k = 0.5167 0.2406 0.2313 ( 2886 PWs) bands (ev): -26.5989 -26.5989 -11.3182 -11.3182 -10.2133 -10.2133 -10.0037 -10.0037 -9.8028 -9.8028 -0.0785 -0.0785 0.7022 0.7022 0.9571 0.9571 7.7850 7.7850 9.3868 9.3868 10.8499 10.8499 10.8938 10.8938 k = 0.5208 0.2285 0.2381 ( 2886 PWs) bands (ev): -26.5988 -26.5988 -11.3154 -11.3154 -10.2142 -10.2142 -10.0044 -10.0044 -9.8056 -9.8056 -0.0720 -0.0720 0.7002 0.7002 0.9543 0.9543 7.8008 7.8008 9.3717 9.3717 10.8141 10.8141 10.8839 10.8839 k = 0.5250 0.2165 0.2449 ( 2880 PWs) bands (ev): -26.5988 -26.5988 -11.3120 -11.3120 -10.2153 -10.2153 -10.0053 -10.0053 -9.8091 -9.8091 -0.0640 -0.0640 0.6979 0.6979 0.9511 0.9511 7.8199 7.8199 9.3534 9.3534 10.7704 10.7704 10.8751 10.8751 k = 0.5292 0.2045 0.2518 ( 2878 PWs) bands (ev): -26.5987 -26.5987 -11.3080 -11.3080 -10.2166 -10.2166 -10.0063 -10.0063 -9.8131 -9.8131 -0.0547 -0.0547 0.6951 0.6951 0.9474 0.9474 7.8418 7.8418 9.3320 9.3320 10.7200 10.7200 10.8677 10.8677 k = 0.5333 0.1925 0.2586 ( 2872 PWs) bands (ev): -26.5987 -26.5987 -11.3035 -11.3035 -10.2181 -10.2181 -10.0075 -10.0075 -9.8176 -9.8176 -0.0441 -0.0441 0.6918 0.6918 0.9433 0.9433 7.8664 7.8664 9.3077 9.3077 10.6645 10.6645 10.8620 10.8620 k = 0.5375 0.1804 0.2654 ( 2879 PWs) bands (ev): -26.5986 -26.5986 -11.2984 -11.2984 -10.2198 -10.2198 -10.0088 -10.0088 -9.8226 -9.8226 -0.0323 -0.0323 0.6881 0.6881 0.9389 0.9389 7.8931 7.8931 9.2808 9.2808 10.6053 10.6053 10.8583 10.8583 k = 0.5417 0.1684 0.2722 ( 2880 PWs) bands (ev): -26.5986 -26.5986 -11.2928 -11.2928 -10.2217 -10.2217 -10.0102 -10.0102 -9.8280 -9.8280 -0.0194 -0.0194 0.6840 0.6840 0.9343 0.9343 7.9215 7.9215 9.2520 9.2520 10.5439 10.5439 10.8564 10.8564 k = 0.5458 0.1564 0.2790 ( 2883 PWs) bands (ev): -26.5985 -26.5985 -11.2867 -11.2867 -10.2238 -10.2238 -10.0118 -10.0118 -9.8339 -9.8339 -0.0055 -0.0055 0.6794 0.6794 0.9294 0.9294 7.9510 7.9510 9.2219 9.2219 10.4814 10.4814 10.8505 10.8506 k = 0.5500 0.1443 0.2858 ( 2883 PWs) bands (ev): -26.5984 -26.5984 -11.2803 -11.2803 -10.2261 -10.2261 -10.0135 -10.0135 -9.8401 -9.8401 0.0094 0.0094 0.6744 0.6744 0.9245 0.9245 7.9808 7.9808 9.1914 9.1914 10.4184 10.4184 10.8193 10.8193 k = 0.5542 0.1323 0.2926 ( 2887 PWs) bands (ev): -26.5984 -26.5984 -11.2734 -11.2734 -10.2285 -10.2285 -10.0153 -10.0153 -9.8466 -9.8466 0.0252 0.0252 0.6689 0.6689 0.9196 0.9196 8.0100 8.0100 9.1618 9.1618 10.3557 10.3557 10.7820 10.7820 k = 0.5583 0.1203 0.2994 ( 2885 PWs) bands (ev): -26.5983 -26.5983 -11.2661 -11.2661 -10.2311 -10.2311 -10.0172 -10.0172 -9.8533 -9.8533 0.0417 0.0417 0.6631 0.6631 0.9148 0.9148 8.0375 8.0375 9.1343 9.1343 10.2936 10.2936 10.7439 10.7439 k = 0.5625 0.1083 0.3062 ( 2885 PWs) bands (ev): -26.5982 -26.5982 -11.2585 -11.2585 -10.2339 -10.2339 -10.0192 -10.0192 -9.8602 -9.8602 0.0588 0.0588 0.6570 0.6570 0.9101 0.9101 8.0619 8.0619 9.1106 9.1106 10.2325 10.2325 10.7052 10.7052 k = 0.5667 0.0962 0.3130 ( 2885 PWs) bands (ev): -26.5981 -26.5981 -11.2507 -11.2507 -10.2367 -10.2367 -10.0213 -10.0213 -9.8673 -9.8673 0.0764 0.0764 0.6506 0.6506 0.9056 0.9056 8.0818 8.0818 9.0924 9.0924 10.1724 10.1724 10.6660 10.6660 k = 0.5708 0.0842 0.3198 ( 2885 PWs) bands (ev): -26.5981 -26.5981 -11.2426 -11.2426 -10.2397 -10.2397 -10.0234 -10.0234 -9.8744 -9.8744 0.0943 0.0943 0.6440 0.6440 0.9014 0.9014 8.0958 8.0958 9.0814 9.0814 10.1136 10.1136 10.6264 10.6264 k = 0.5750 0.0722 0.3266 ( 2891 PWs) bands (ev): -26.5980 -26.5980 -11.2344 -11.2344 -10.2429 -10.2429 -10.0256 -10.0256 -9.8816 -9.8816 0.1123 0.1123 0.6373 0.6373 0.8975 0.8975 8.1025 8.1025 9.0789 9.0789 10.0561 10.0561 10.5865 10.5866 k = 0.5792 0.0601 0.3334 ( 2885 PWs) bands (ev): -26.5979 -26.5979 -11.2260 -11.2260 -10.2460 -10.2460 -10.0278 -10.0278 -9.8888 -9.8888 0.1304 0.1304 0.6307 0.6307 0.8940 0.8940 8.1013 8.1013 9.0861 9.0861 9.9999 9.9999 10.5469 10.5469 k = 0.5833 0.0481 0.3402 ( 2877 PWs) bands (ev): -26.5978 -26.5978 -11.2177 -11.2177 -10.2493 -10.2493 -10.0300 -10.0300 -9.8959 -9.8959 0.1482 0.1482 0.6241 0.6241 0.8909 0.8909 8.0918 8.0918 9.1030 9.1030 9.9451 9.9451 10.5078 10.5078 k = 0.5875 0.0361 0.3470 ( 2880 PWs) bands (ev): -26.5978 -26.5978 -11.2093 -11.2093 -10.2525 -10.2525 -10.0323 -10.0323 -9.9028 -9.9028 0.1655 0.1655 0.6180 0.6180 0.8883 0.8883 8.0745 8.0745 9.1294 9.1294 9.8913 9.8913 10.4699 10.4699 k = 0.5917 0.0241 0.3538 ( 2880 PWs) bands (ev): -26.5977 -26.5977 -11.2010 -11.2010 -10.2558 -10.2558 -10.0345 -10.0345 -9.9096 -9.9096 0.1823 0.1823 0.6123 0.6123 0.8862 0.8862 8.0504 8.0504 9.1641 9.1641 9.8386 9.8386 10.4339 10.4339 k = 0.5958 0.0120 0.3606 ( 2878 PWs) bands (ev): -26.5976 -26.5976 -11.1929 -11.1929 -10.2590 -10.2590 -10.0366 -10.0366 -9.9162 -9.9162 0.1981 0.1981 0.6074 0.6074 0.8846 0.8846 8.0205 8.0205 9.2056 9.2056 9.7869 9.7869 10.4008 10.4008 k = 0.6000-0.0000 0.3674 ( 2878 PWs) bands (ev): -26.5976 -26.5976 -11.1850 -11.1850 -10.2622 -10.2622 -10.0387 -10.0387 -9.9226 -9.9226 0.2127 0.2127 0.6033 0.6033 0.8836 0.8836 7.9863 7.9863 9.2520 9.2520 9.7361 9.7361 10.3716 10.3716 k = 0.6042-0.0120 0.3742 ( 2882 PWs) bands (ev): -26.5975 -26.5975 -11.1773 -11.1773 -10.2652 -10.2652 -10.0407 -10.0407 -9.9288 -9.9288 0.2259 0.2259 0.6005 0.6005 0.8831 0.8831 7.9488 7.9488 9.3009 9.3009 9.6867 9.6867 10.3474 10.3474 k = 0.6083-0.0241 0.3810 ( 2882 PWs) bands (ev): -26.5975 -26.5975 -11.1700 -11.1700 -10.2681 -10.2681 -10.0425 -10.0425 -9.9347 -9.9347 0.2375 0.2375 0.5991 0.5991 0.8832 0.8832 7.9092 7.9092 9.3486 9.3486 9.6403 9.6403 10.3294 10.3294 k = 0.6125-0.0361 0.3878 ( 2884 PWs) bands (ev): -26.5974 -26.5974 -11.1631 -11.1631 -10.2709 -10.2709 -10.0442 -10.0442 -9.9402 -9.9402 0.2472 0.2472 0.5992 0.5992 0.8839 0.8839 7.8683 7.8683 9.3880 9.3880 9.6023 9.6023 10.3190 10.3190 k = 0.6167-0.0481 0.3946 ( 2883 PWs) bands (ev): -26.5974 -26.5974 -11.1567 -11.1567 -10.2733 -10.2733 -10.0457 -10.0457 -9.9455 -9.9455 0.2549 0.2549 0.6010 0.6010 0.8852 0.8852 7.8269 7.8269 9.4036 9.4036 9.5865 9.5865 10.3172 10.3172 k = 0.6208-0.0601 0.4014 ( 2880 PWs) bands (ev): -26.5973 -26.5973 -11.1508 -11.1508 -10.2755 -10.2755 -10.0470 -10.0470 -9.9505 -9.9505 0.2606 0.2606 0.6045 0.6045 0.8871 0.8871 7.7857 7.7857 9.3830 9.3830 9.6038 9.6038 10.3251 10.3251 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.6176-0.0679 0.4203 ( 2876 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0483 -10.0483 -9.9549 -9.9549 0.2645 0.2645 0.6100 0.6100 0.8888 0.8888 7.7483 7.7483 9.3382 9.3382 9.6343 9.6343 10.3425 10.3425 k = 0.6103-0.0637 0.4323 ( 2876 PWs) bands (ev): -26.5973 -26.5973 -11.1453 -11.1453 -10.2776 -10.2776 -10.0487 -10.0487 -9.9545 -9.9545 0.2651 0.2651 0.6111 0.6111 0.8861 0.8861 7.7580 7.7580 9.3390 9.3390 9.6133 9.6133 10.3399 10.3399 k = 0.6029-0.0594 0.4443 ( 2872 PWs) bands (ev): -26.5973 -26.5973 -11.1451 -11.1451 -10.2779 -10.2779 -10.0494 -10.0494 -9.9537 -9.9537 0.2660 0.2660 0.6130 0.6130 0.8816 0.8816 7.7742 7.7742 9.3404 9.3404 9.5797 9.5797 10.3356 10.3356 k = 0.5956-0.0552 0.4563 ( 2873 PWs) bands (ev): -26.5973 -26.5973 -11.1449 -11.1449 -10.2782 -10.2782 -10.0504 -10.0504 -9.9527 -9.9527 0.2674 0.2674 0.6155 0.6155 0.8754 0.8754 7.7968 7.7968 9.3422 9.3422 9.5351 9.5351 10.3296 10.3296 k = 0.5882-0.0509 0.4683 ( 2879 PWs) bands (ev): -26.5973 -26.5973 -11.1446 -11.1446 -10.2785 -10.2785 -10.0516 -10.0516 -9.9516 -9.9516 0.2690 0.2690 0.6188 0.6188 0.8677 0.8677 7.8255 7.8255 9.3440 9.3440 9.4819 9.4819 10.3219 10.3219 k = 0.5809-0.0467 0.4803 ( 2879 PWs) bands (ev): -26.5973 -26.5973 -11.1443 -11.1443 -10.2790 -10.2790 -10.0529 -10.0529 -9.9503 -9.9503 0.2709 0.2709 0.6228 0.6228 0.8585 0.8585 7.8602 7.8602 9.3435 9.3435 9.4242 9.4242 10.3126 10.3126 k = 0.5735-0.0425 0.4923 ( 2877 PWs) bands (ev): -26.5973 -26.5973 -11.1439 -11.1439 -10.2794 -10.2794 -10.0542 -10.0542 -9.9489 -9.9489 0.2731 0.2731 0.6274 0.6274 0.8480 0.8480 7.9007 7.9007 9.3242 9.3242 9.3803 9.3803 10.3018 10.3018 k = 0.5662-0.0382 0.5043 ( 2875 PWs) bands (ev): -26.5973 -26.5973 -11.1436 -11.1436 -10.2800 -10.2800 -10.0557 -10.0557 -9.9475 -9.9475 0.2755 0.2755 0.6327 0.6327 0.8364 0.8364 7.9466 7.9466 9.2644 9.2644 9.3733 9.3733 10.2896 10.2896 k = 0.5588-0.0340 0.5163 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1432 -11.1432 -10.2805 -10.2805 -10.0570 -10.0570 -9.9460 -9.9460 0.2781 0.2781 0.6387 0.6387 0.8238 0.8238 7.9978 7.9978 9.1909 9.1909 9.3777 9.3777 10.2760 10.2760 k = 0.5515-0.0297 0.5283 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.1428 -11.1428 -10.2810 -10.2810 -10.0584 -10.0584 -9.9447 -9.9447 0.2807 0.2807 0.6452 0.6452 0.8106 0.8106 8.0538 8.0538 9.1129 9.1129 9.3851 9.3851 10.2614 10.2614 k = 0.5441-0.0255 0.5403 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1424 -11.1424 -10.2816 -10.2816 -10.0596 -10.0596 -9.9435 -9.9435 0.2833 0.2833 0.6523 0.6523 0.7970 0.7970 8.1143 8.1143 9.0328 9.0328 9.3940 9.3940 10.2460 10.2460 k = 0.5368-0.0212 0.5523 ( 2879 PWs) bands (ev): -26.5972 -26.5972 -11.1421 -11.1421 -10.2821 -10.2821 -10.0607 -10.0607 -9.9424 -9.9424 0.2859 0.2859 0.6599 0.6599 0.7832 0.7832 8.1789 8.1789 8.9516 8.9516 9.4038 9.4038 10.2303 10.2303 k = 0.5294-0.0170 0.5643 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.1417 -11.1417 -10.2825 -10.2825 -10.0616 -10.0616 -9.9414 -9.9414 0.2882 0.2882 0.6678 0.6678 0.7697 0.7697 8.2470 8.2470 8.8701 8.8701 9.4138 9.4138 10.2149 10.2149 k = 0.5221-0.0127 0.5764 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1415 -11.1415 -10.2829 -10.2829 -10.0624 -10.0624 -9.9406 -9.9406 0.2902 0.2902 0.6758 0.6758 0.7569 0.7569 8.3182 8.3182 8.7888 8.7888 9.4233 9.4233 10.2007 10.2007 k = 0.5147-0.0085 0.5884 ( 2866 PWs) bands (ev): -26.5972 -26.5972 -11.1413 -11.1413 -10.2832 -10.2832 -10.0629 -10.0629 -9.9401 -9.9401 0.2918 0.2918 0.6835 0.6835 0.7455 0.7455 8.3918 8.3918 8.7085 8.7085 9.4316 9.4316 10.1888 10.1888 k = 0.5074-0.0042 0.6004 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2833 -10.2833 -10.0632 -10.0632 -9.9398 -9.9398 0.2928 0.2928 0.6896 0.6896 0.7370 0.7370 8.4661 8.4661 8.6303 8.6303 9.4373 9.4373 10.1805 10.1805 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2834 -10.2834 -10.0634 -10.0634 -9.9397 -9.9397 0.2932 0.2932 0.6921 0.6921 0.7336 0.7336 8.5225 8.5225 8.5727 8.5727 9.4395 9.4395 10.1774 10.1774 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1411 -11.1411 -10.2834 -10.2834 -10.0634 -10.0634 -9.9397 -9.9397 0.2932 0.2932 0.6921 0.6921 0.7336 0.7336 8.5225 8.5225 8.5727 8.5727 9.4395 9.4395 10.1774 10.1774 k = 0.5000 0.0085 0.6004 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1416 -11.1416 -10.2832 -10.2832 -10.0631 -10.0631 -9.9394 -9.9394 0.2925 0.2925 0.6889 0.6889 0.7372 0.7372 8.5226 8.5226 8.5729 8.5729 9.4419 9.4419 10.1787 10.1787 k = 0.5000 0.0170 0.5884 ( 2868 PWs) bands (ev): -26.5972 -26.5972 -11.1430 -11.1430 -10.2825 -10.2825 -10.0625 -10.0625 -9.9388 -9.9388 0.2905 0.2905 0.6814 0.6814 0.7456 0.7456 8.5223 8.5223 8.5738 8.5738 9.4492 9.4492 10.1827 10.1827 k = 0.5000 0.0255 0.5764 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.1453 -11.1453 -10.2814 -10.2814 -10.0614 -10.0614 -9.9377 -9.9377 0.2870 0.2870 0.6725 0.6725 0.7561 0.7561 8.5201 8.5201 8.5772 8.5772 9.4613 9.4613 10.1892 10.1892 k = 0.5000 0.0340 0.5643 ( 2876 PWs) bands (ev): -26.5972 -26.5972 -11.1485 -11.1485 -10.2798 -10.2798 -10.0600 -10.0600 -9.9361 -9.9361 0.2821 0.2821 0.6636 0.6636 0.7673 0.7673 8.5145 8.5145 8.5844 8.5844 9.4781 9.4781 10.1983 10.1983 k = 0.5000 0.0425 0.5523 ( 2882 PWs) bands (ev): -26.5973 -26.5973 -11.1525 -11.1525 -10.2779 -10.2779 -10.0582 -10.0582 -9.9341 -9.9341 0.2756 0.2756 0.6553 0.6553 0.7788 0.7788 8.5048 8.5048 8.5961 8.5961 9.4996 9.4996 10.2098 10.2098 k = 0.5000 0.0509 0.5403 ( 2878 PWs) bands (ev): -26.5973 -26.5973 -11.1573 -11.1573 -10.2756 -10.2756 -10.0560 -10.0560 -9.9317 -9.9317 0.2677 0.2677 0.6481 0.6481 0.7902 0.7902 8.4914 8.4914 8.6120 8.6120 9.5256 9.5256 10.2237 10.2237 k = 0.5000 0.0594 0.5283 ( 2878 PWs) bands (ev): -26.5973 -26.5973 -11.1628 -11.1628 -10.2731 -10.2731 -10.0536 -10.0536 -9.9287 -9.9287 0.2581 0.2581 0.6420 0.6420 0.8013 0.8013 8.4746 8.4746 8.6317 8.6317 9.5562 9.5562 10.2397 10.2397 k = 0.5000 0.0679 0.5163 ( 2880 PWs) bands (ev): -26.5974 -26.5974 -11.1690 -11.1690 -10.2703 -10.2703 -10.0510 -10.0510 -9.9253 -9.9253 0.2471 0.2471 0.6373 0.6373 0.8121 0.8121 8.4548 8.4548 8.6547 8.6547 9.5910 9.5910 10.2578 10.2578 k = 0.5000 0.0764 0.5043 ( 2882 PWs) bands (ev): -26.5974 -26.5974 -11.1757 -11.1757 -10.2672 -10.2672 -10.0482 -10.0482 -9.9214 -9.9214 0.2345 0.2345 0.6340 0.6340 0.8224 0.8224 8.4322 8.4322 8.6808 8.6808 9.6300 9.6300 10.2778 10.2778 k = 0.5000 0.0849 0.4923 ( 2880 PWs) bands (ev): -26.5975 -26.5975 -11.1829 -11.1829 -10.2641 -10.2641 -10.0453 -10.0453 -9.9170 -9.9170 0.2206 0.2206 0.6321 0.6321 0.8324 0.8324 8.4072 8.4072 8.7097 8.7097 9.6729 9.6729 10.2994 10.2994 k = 0.5000 0.0934 0.4803 ( 2882 PWs) bands (ev): -26.5976 -26.5976 -11.1905 -11.1905 -10.2608 -10.2608 -10.0423 -10.0423 -9.9121 -9.9121 0.2055 0.2055 0.6315 0.6315 0.8419 0.8419 8.3798 8.3798 8.7413 8.7413 9.7197 9.7197 10.3226 10.3226 k = 0.5000 0.1019 0.4683 ( 2882 PWs) bands (ev): -26.5976 -26.5976 -11.1985 -11.1985 -10.2574 -10.2574 -10.0393 -10.0393 -9.9069 -9.9069 0.1894 0.1894 0.6322 0.6322 0.8509 0.8509 8.3503 8.3503 8.7751 8.7751 9.7701 9.7701 10.3472 10.3472 k = 0.5000 0.1104 0.4563 ( 2882 PWs) bands (ev): -26.5977 -26.5977 -11.2066 -11.2066 -10.2540 -10.2540 -10.0363 -10.0363 -9.9012 -9.9012 0.1724 0.1724 0.6339 0.6339 0.8595 0.8595 8.3189 8.3189 8.8111 8.8111 9.8238 9.8238 10.3729 10.3729 k = 0.5000 0.1189 0.4443 ( 2882 PWs) bands (ev): -26.5978 -26.5978 -11.2150 -11.2150 -10.2506 -10.2506 -10.0334 -10.0334 -9.8951 -9.8951 0.1548 0.1548 0.6366 0.6366 0.8677 0.8677 8.2858 8.2858 8.8488 8.8488 9.8807 9.8807 10.3996 10.3996 k = 0.5000 0.1274 0.4323 ( 2880 PWs) bands (ev): -26.5979 -26.5979 -11.2234 -11.2234 -10.2472 -10.2472 -10.0306 -10.0306 -9.8887 -9.8887 0.1367 0.1367 0.6401 0.6401 0.8756 0.8756 8.2514 8.2514 8.8880 8.8880 9.9405 9.9405 10.4271 10.4271 k = 0.5000 0.1358 0.4203 ( 2878 PWs) bands (ev): -26.5980 -26.5980 -11.2318 -11.2318 -10.2439 -10.2439 -10.0278 -10.0278 -9.8821 -9.8821 0.1183 0.1183 0.6443 0.6443 0.8830 0.8830 8.2157 8.2157 8.9283 8.9283 10.0029 10.0029 10.4554 10.4554 k = 0.5000 0.1443 0.4082 ( 2892 PWs) bands (ev): -26.5980 -26.5980 -11.2401 -11.2401 -10.2408 -10.2408 -10.0252 -10.0252 -9.8754 -9.8754 0.0999 0.0999 0.6489 0.6489 0.8902 0.8902 8.1793 8.1793 8.9693 8.9693 10.0678 10.0678 10.4841 10.4841 k = 0.5000 0.1528 0.3962 ( 2878 PWs) bands (ev): -26.5981 -26.5981 -11.2484 -11.2484 -10.2376 -10.2376 -10.0227 -10.0227 -9.8684 -9.8684 0.0817 0.0817 0.6538 0.6538 0.8970 0.8970 8.1424 8.1424 9.0107 9.0107 10.1348 10.1348 10.5134 10.5134 k = 0.5000 0.1613 0.3842 ( 2880 PWs) bands (ev): -26.5982 -26.5982 -11.2564 -11.2564 -10.2346 -10.2346 -10.0203 -10.0203 -9.8615 -9.8615 0.0637 0.0637 0.6590 0.6590 0.9036 0.9036 8.1053 8.1053 9.0520 9.0520 10.2035 10.2035 10.5429 10.5429 k = 0.5000 0.1698 0.3722 ( 2880 PWs) bands (ev): -26.5983 -26.5983 -11.2642 -11.2642 -10.2318 -10.2318 -10.0181 -10.0181 -9.8546 -9.8546 0.0461 0.0461 0.6642 0.6642 0.9099 0.9099 8.0684 8.0684 9.0928 9.0928 10.2738 10.2738 10.5727 10.5727 k = 0.5000 0.1783 0.3602 ( 2884 PWs) bands (ev): -26.5984 -26.5984 -11.2716 -11.2716 -10.2291 -10.2291 -10.0160 -10.0160 -9.8479 -9.8479 0.0292 0.0292 0.6693 0.6693 0.9160 0.9160 8.0321 8.0321 9.1326 9.1326 10.3451 10.3451 10.6027 10.6027 k = 0.5000 0.1868 0.3482 ( 2878 PWs) bands (ev): -26.5984 -26.5984 -11.2787 -11.2787 -10.2266 -10.2266 -10.0140 -10.0140 -9.8413 -9.8413 0.0129 0.0129 0.6743 0.6743 0.9219 0.9219 7.9966 7.9966 9.1710 9.1710 10.4170 10.4170 10.6328 10.6328 k = 0.5000 0.1953 0.3362 ( 2882 PWs) bands (ev): -26.5985 -26.5985 -11.2854 -11.2854 -10.2243 -10.2243 -10.0122 -10.0122 -9.8350 -9.8350 -0.0025 -0.0025 0.6791 0.6791 0.9275 0.9275 7.9625 7.9625 9.2076 9.2076 10.4888 10.4888 10.6629 10.6629 k = 0.5000 0.2038 0.3242 ( 2882 PWs) bands (ev): -26.5986 -26.5986 -11.2917 -11.2917 -10.2221 -10.2221 -10.0106 -10.0106 -9.8290 -9.8290 -0.0169 -0.0169 0.6835 0.6835 0.9328 0.9328 7.9299 7.9299 9.2419 9.2419 10.5599 10.5599 10.6931 10.6931 k = 0.5000 0.2123 0.3122 ( 2878 PWs) bands (ev): -26.5986 -26.5986 -11.2975 -11.2975 -10.2201 -10.2201 -10.0090 -10.0090 -9.8234 -9.8234 -0.0302 -0.0302 0.6877 0.6877 0.9378 0.9378 7.8993 7.8993 9.2737 9.2737 10.6290 10.6290 10.7231 10.7231 k = 0.5000 0.2208 0.3002 ( 2880 PWs) bands (ev): -26.5987 -26.5987 -11.3027 -11.3027 -10.2184 -10.2184 -10.0077 -10.0077 -9.8183 -9.8183 -0.0424 -0.0424 0.6914 0.6914 0.9425 0.9425 7.8710 7.8710 9.3026 9.3026 10.6943 10.6943 10.7531 10.7531 k = 0.5000 0.2292 0.2882 ( 2876 PWs) bands (ev): -26.5987 -26.5987 -11.3074 -11.3074 -10.2168 -10.2168 -10.0064 -10.0064 -9.8136 -9.8136 -0.0534 -0.0534 0.6947 0.6947 0.9468 0.9468 7.8452 7.8452 9.3284 9.3284 10.7532 10.7532 10.7833 10.7833 k = 0.5000 0.2377 0.2762 ( 2880 PWs) bands (ev): -26.5988 -26.5988 -11.3116 -11.3116 -10.2154 -10.2154 -10.0054 -10.0054 -9.8095 -9.8095 -0.0630 -0.0630 0.6976 0.6976 0.9507 0.9507 7.8223 7.8223 9.3510 9.3510 10.8000 10.8000 10.8161 10.8161 k = 0.5000 0.2462 0.2642 ( 2876 PWs) bands (ev): -26.5988 -26.5988 -11.3151 -11.3151 -10.2142 -10.2142 -10.0045 -10.0045 -9.8059 -9.8059 -0.0713 -0.0713 0.7000 0.7000 0.9540 0.9540 7.8025 7.8025 9.3701 9.3701 10.8319 10.8319 10.8516 10.8516 k = 0.5000 0.2547 0.2522 ( 2880 PWs) bands (ev): -26.5989 -26.5989 -11.3180 -11.3180 -10.2133 -10.2133 -10.0037 -10.0037 -9.8030 -9.8030 -0.0781 -0.0781 0.7020 0.7020 0.9569 0.9569 7.7860 7.7860 9.3857 9.3857 10.8573 10.8573 10.8801 10.8801 k = 0.5000 0.2632 0.2401 ( 2888 PWs) bands (ev): -26.5989 -26.5989 -11.3203 -11.3203 -10.2126 -10.2126 -10.0032 -10.0032 -9.8007 -9.8007 -0.0835 -0.0835 0.7036 0.7036 0.9591 0.9591 7.7730 7.7730 9.3979 9.3979 10.8783 10.8783 10.9002 10.9002 k = 0.5000 0.2717 0.2281 ( 2890 PWs) bands (ev): -26.5989 -26.5989 -11.3220 -11.3220 -10.2120 -10.2120 -10.0028 -10.0028 -9.7990 -9.7990 -0.0873 -0.0873 0.7047 0.7047 0.9608 0.9608 7.7636 7.7636 9.4066 9.4066 10.8939 10.8939 10.9142 10.9142 k = 0.5000 0.2802 0.2161 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3229 -11.3229 -10.2117 -10.2117 -10.0025 -10.0025 -9.7980 -9.7980 -0.0896 -0.0896 0.7053 0.7053 0.9617 0.9617 7.7580 7.7580 9.4118 9.4118 10.9030 10.9030 10.9231 10.9231 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3233 -11.3233 -10.2116 -10.2116 -10.0024 -10.0024 -9.7976 -9.7976 -0.0904 -0.0904 0.7055 0.7055 0.9621 0.9621 7.7561 7.7561 9.4135 9.4135 10.9059 10.9059 10.9263 10.9263 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3233 -11.3233 -10.2116 -10.2116 -10.0024 -10.0024 -9.7976 -9.7976 -0.0904 -0.0904 0.7055 0.7055 0.9621 0.9621 7.7561 7.7561 9.4135 9.4135 10.9059 10.9059 10.9263 10.9263 k = 0.4958 0.2863 0.2177 ( 2884 PWs) bands (ev): -26.5989 -26.5989 -11.3230 -11.3230 -10.2117 -10.2117 -10.0025 -10.0025 -9.7979 -9.7979 -0.0897 -0.0897 0.7053 0.7053 0.9618 0.9618 7.7579 7.7579 9.4119 9.4119 10.9031 10.9031 10.9233 10.9233 k = 0.4917 0.2839 0.2313 ( 2890 PWs) bands (ev): -26.5989 -26.5989 -11.3220 -11.3220 -10.2120 -10.2120 -10.0027 -10.0027 -9.7989 -9.7989 -0.0874 -0.0874 0.7047 0.7047 0.9608 0.9608 7.7634 7.7634 9.4068 9.4068 10.8940 10.8940 10.9150 10.9150 k = 0.4875 0.2815 0.2449 ( 2892 PWs) bands (ev): -26.5989 -26.5989 -11.3204 -11.3204 -10.2125 -10.2125 -10.0031 -10.0031 -9.8005 -9.8005 -0.0837 -0.0837 0.7036 0.7036 0.9592 0.9592 7.7724 7.7724 9.3985 9.3985 10.8767 10.8767 10.9044 10.9044 k = 0.4833 0.2791 0.2586 ( 2886 PWs) bands (ev): -26.5989 -26.5989 -11.3182 -11.3182 -10.2133 -10.2133 -10.0037 -10.0037 -9.8028 -9.8028 -0.0785 -0.0785 0.7022 0.7022 0.9571 0.9571 7.7850 7.7850 9.3868 9.3868 10.8499 10.8499 10.8938 10.8938 k = 0.4792 0.2766 0.2722 ( 2886 PWs) bands (ev): -26.5988 -26.5988 -11.3154 -11.3154 -10.2142 -10.2142 -10.0044 -10.0044 -9.8056 -9.8056 -0.0720 -0.0720 0.7002 0.7002 0.9543 0.9543 7.8008 7.8008 9.3717 9.3717 10.8141 10.8141 10.8839 10.8839 k = 0.4750 0.2742 0.2858 ( 2880 PWs) bands (ev): -26.5988 -26.5988 -11.3120 -11.3120 -10.2153 -10.2153 -10.0053 -10.0053 -9.8091 -9.8091 -0.0640 -0.0640 0.6979 0.6979 0.9511 0.9511 7.8199 7.8199 9.3534 9.3534 10.7704 10.7704 10.8751 10.8751 k = 0.4708 0.2718 0.2994 ( 2878 PWs) bands (ev): -26.5987 -26.5987 -11.3080 -11.3080 -10.2166 -10.2166 -10.0063 -10.0063 -9.8131 -9.8131 -0.0547 -0.0547 0.6951 0.6951 0.9474 0.9474 7.8418 7.8418 9.3320 9.3320 10.7200 10.7200 10.8677 10.8677 k = 0.4667 0.2694 0.3130 ( 2872 PWs) bands (ev): -26.5987 -26.5987 -11.3035 -11.3035 -10.2181 -10.2181 -10.0075 -10.0075 -9.8176 -9.8176 -0.0441 -0.0441 0.6918 0.6918 0.9433 0.9433 7.8664 7.8664 9.3077 9.3077 10.6645 10.6645 10.8620 10.8621 k = 0.4625 0.2670 0.3266 ( 2879 PWs) bands (ev): -26.5986 -26.5986 -11.2984 -11.2984 -10.2198 -10.2198 -10.0088 -10.0088 -9.8226 -9.8226 -0.0323 -0.0323 0.6881 0.6881 0.9389 0.9389 7.8931 7.8931 9.2808 9.2808 10.6053 10.6053 10.8583 10.8583 k = 0.4583 0.2646 0.3402 ( 2880 PWs) bands (ev): -26.5986 -26.5986 -11.2928 -11.2928 -10.2217 -10.2217 -10.0102 -10.0102 -9.8280 -9.8280 -0.0194 -0.0194 0.6840 0.6840 0.9343 0.9343 7.9215 7.9215 9.2520 9.2520 10.5439 10.5439 10.8564 10.8564 k = 0.4542 0.2622 0.3538 ( 2883 PWs) bands (ev): -26.5985 -26.5985 -11.2867 -11.2867 -10.2238 -10.2238 -10.0118 -10.0118 -9.8339 -9.8339 -0.0055 -0.0055 0.6794 0.6794 0.9294 0.9294 7.9510 7.9510 9.2219 9.2219 10.4814 10.4814 10.8505 10.8506 k = 0.4500 0.2598 0.3674 ( 2883 PWs) bands (ev): -26.5984 -26.5984 -11.2803 -11.2803 -10.2261 -10.2261 -10.0135 -10.0135 -9.8401 -9.8401 0.0094 0.0094 0.6744 0.6744 0.9245 0.9245 7.9808 7.9808 9.1914 9.1914 10.4184 10.4184 10.8193 10.8193 k = 0.4458 0.2574 0.3810 ( 2887 PWs) bands (ev): -26.5984 -26.5984 -11.2734 -11.2734 -10.2285 -10.2285 -10.0153 -10.0153 -9.8466 -9.8466 0.0252 0.0252 0.6689 0.6689 0.9196 0.9196 8.0100 8.0100 9.1618 9.1618 10.3557 10.3557 10.7820 10.7820 k = 0.4417 0.2550 0.3946 ( 2885 PWs) bands (ev): -26.5983 -26.5983 -11.2661 -11.2661 -10.2311 -10.2311 -10.0172 -10.0172 -9.8533 -9.8533 0.0417 0.0417 0.6631 0.6631 0.9148 0.9148 8.0375 8.0375 9.1343 9.1343 10.2936 10.2936 10.7439 10.7439 k = 0.4375 0.2526 0.4082 ( 2885 PWs) bands (ev): -26.5982 -26.5982 -11.2585 -11.2585 -10.2339 -10.2339 -10.0192 -10.0192 -9.8602 -9.8602 0.0588 0.0588 0.6570 0.6570 0.9101 0.9101 8.0619 8.0619 9.1106 9.1106 10.2325 10.2325 10.7052 10.7052 k = 0.4333 0.2502 0.4219 ( 2885 PWs) bands (ev): -26.5981 -26.5981 -11.2507 -11.2507 -10.2367 -10.2367 -10.0213 -10.0213 -9.8673 -9.8673 0.0764 0.0764 0.6506 0.6506 0.9056 0.9056 8.0818 8.0818 9.0924 9.0924 10.1724 10.1724 10.6660 10.6660 k = 0.4292 0.2478 0.4355 ( 2885 PWs) bands (ev): -26.5981 -26.5981 -11.2426 -11.2426 -10.2397 -10.2397 -10.0234 -10.0234 -9.8744 -9.8744 0.0943 0.0943 0.6440 0.6440 0.9014 0.9014 8.0958 8.0958 9.0814 9.0814 10.1136 10.1136 10.6264 10.6264 k = 0.4250 0.2454 0.4491 ( 2891 PWs) bands (ev): -26.5980 -26.5980 -11.2344 -11.2344 -10.2429 -10.2429 -10.0256 -10.0256 -9.8816 -9.8816 0.1123 0.1123 0.6373 0.6373 0.8975 0.8975 8.1025 8.1025 9.0789 9.0789 10.0561 10.0561 10.5865 10.5865 k = 0.4208 0.2430 0.4627 ( 2885 PWs) bands (ev): -26.5979 -26.5979 -11.2260 -11.2260 -10.2460 -10.2460 -10.0278 -10.0278 -9.8888 -9.8888 0.1304 0.1304 0.6307 0.6307 0.8940 0.8940 8.1013 8.1013 9.0861 9.0861 9.9999 9.9999 10.5469 10.5469 k = 0.4167 0.2406 0.4763 ( 2877 PWs) bands (ev): -26.5978 -26.5978 -11.2177 -11.2177 -10.2493 -10.2493 -10.0300 -10.0300 -9.8959 -9.8959 0.1482 0.1482 0.6241 0.6241 0.8909 0.8909 8.0918 8.0918 9.1030 9.1030 9.9451 9.9451 10.5078 10.5078 k = 0.4125 0.2382 0.4899 ( 2880 PWs) bands (ev): -26.5978 -26.5978 -11.2093 -11.2093 -10.2525 -10.2525 -10.0323 -10.0323 -9.9028 -9.9028 0.1655 0.1655 0.6180 0.6180 0.8883 0.8883 8.0745 8.0745 9.1294 9.1294 9.8913 9.8913 10.4699 10.4699 k = 0.4083 0.2358 0.5035 ( 2880 PWs) bands (ev): -26.5977 -26.5977 -11.2010 -11.2010 -10.2558 -10.2558 -10.0345 -10.0345 -9.9096 -9.9096 0.1823 0.1823 0.6123 0.6123 0.8862 0.8862 8.0504 8.0504 9.1641 9.1641 9.8386 9.8386 10.4339 10.4339 k = 0.4042 0.2333 0.5171 ( 2878 PWs) bands (ev): -26.5976 -26.5976 -11.1929 -11.1929 -10.2590 -10.2590 -10.0366 -10.0366 -9.9162 -9.9162 0.1981 0.1981 0.6074 0.6074 0.8846 0.8846 8.0205 8.0205 9.2056 9.2056 9.7869 9.7869 10.4008 10.4008 k = 0.4000 0.2309 0.5307 ( 2878 PWs) bands (ev): -26.5976 -26.5976 -11.1850 -11.1850 -10.2622 -10.2622 -10.0387 -10.0387 -9.9226 -9.9226 0.2127 0.2127 0.6033 0.6033 0.8836 0.8836 7.9863 7.9863 9.2520 9.2520 9.7361 9.7361 10.3716 10.3716 k = 0.3958 0.2285 0.5443 ( 2882 PWs) bands (ev): -26.5975 -26.5975 -11.1773 -11.1773 -10.2652 -10.2652 -10.0407 -10.0407 -9.9288 -9.9288 0.2259 0.2259 0.6005 0.6005 0.8831 0.8831 7.9488 7.9488 9.3009 9.3009 9.6867 9.6867 10.3474 10.3474 k = 0.3917 0.2261 0.5579 ( 2882 PWs) bands (ev): -26.5975 -26.5975 -11.1700 -11.1700 -10.2681 -10.2681 -10.0425 -10.0425 -9.9347 -9.9347 0.2375 0.2375 0.5991 0.5991 0.8832 0.8832 7.9092 7.9092 9.3486 9.3486 9.6403 9.6403 10.3294 10.3294 k = 0.3875 0.2237 0.5715 ( 2884 PWs) bands (ev): -26.5974 -26.5974 -11.1631 -11.1631 -10.2709 -10.2709 -10.0442 -10.0442 -9.9402 -9.9402 0.2472 0.2472 0.5992 0.5992 0.8839 0.8839 7.8683 7.8683 9.3880 9.3880 9.6023 9.6023 10.3190 10.3190 k = 0.3833 0.2213 0.5852 ( 2883 PWs) bands (ev): -26.5974 -26.5974 -11.1567 -11.1567 -10.2733 -10.2733 -10.0457 -10.0457 -9.9455 -9.9455 0.2549 0.2549 0.6010 0.6010 0.8852 0.8852 7.8269 7.8269 9.4036 9.4036 9.5865 9.5865 10.3172 10.3172 k = 0.3792 0.2189 0.5988 ( 2880 PWs) bands (ev): -26.5973 -26.5973 -11.1508 -11.1508 -10.2755 -10.2755 -10.0470 -10.0470 -9.9505 -9.9505 0.2606 0.2606 0.6045 0.6045 0.8871 0.8871 7.7857 7.7857 9.3830 9.3830 9.6038 9.6038 10.3251 10.3251 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -26.5973 -26.5973 -11.1454 -11.1454 -10.2775 -10.2775 -10.0481 -10.0481 -9.9550 -9.9550 0.2643 0.2643 0.6097 0.6097 0.8897 0.8897 7.7450 7.7450 9.3379 9.3379 9.6414 9.6414 10.3433 10.3433 k = 0.6176-0.0849 0.4082 ( 2874 PWs) bands (ev): -26.5973 -26.5973 -11.1364 -11.1364 -10.2806 -10.2806 -10.0498 -10.0498 -9.9629 -9.9629 0.2683 0.2683 0.6214 0.6214 0.8952 0.8952 7.6745 7.6745 9.2448 9.2448 9.7174 9.7174 10.3864 10.3864 k = 0.6103-0.0976 0.4082 ( 2874 PWs) bands (ev): -26.5973 -26.5973 -11.1275 -11.1275 -10.2838 -10.2838 -10.0515 -10.0515 -9.9707 -9.9707 0.2706 0.2706 0.6350 0.6350 0.9015 0.9015 7.6054 7.6054 9.1517 9.1517 9.7951 9.7951 10.4312 10.4312 k = 0.6029-0.1104 0.4082 ( 2866 PWs) bands (ev): -26.5972 -26.5972 -11.1185 -11.1185 -10.2870 -10.2870 -10.0531 -10.0531 -9.9782 -9.9782 0.2714 0.2714 0.6500 0.6500 0.9086 0.9086 7.5381 7.5381 9.0608 9.0608 9.8737 9.8737 10.4762 10.4762 k = 0.5956-0.1231 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1098 -11.1098 -10.2903 -10.2903 -10.0547 -10.0547 -9.9856 -9.9856 0.2711 0.2711 0.6659 0.6659 0.9165 0.9165 7.4731 7.4731 8.9732 8.9732 9.9527 9.9527 10.5203 10.5203 k = 0.5882-0.1358 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.1012 -11.1012 -10.2935 -10.2935 -10.0564 -10.0564 -9.9926 -9.9926 0.2699 0.2699 0.6821 0.6821 0.9251 0.9251 7.4110 7.4110 8.8898 8.8898 10.0318 10.0318 10.5630 10.5630 k = 0.5809-0.1486 0.4082 ( 2878 PWs) bands (ev): -26.5972 -26.5972 -11.0929 -11.0929 -10.2967 -10.2967 -10.0580 -10.0580 -9.9992 -9.9992 0.2680 0.2680 0.6980 0.6980 0.9344 0.9344 7.3520 7.3520 8.8115 8.8115 10.1104 10.1104 10.6034 10.6034 k = 0.5735-0.1613 0.4082 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.0849 -11.0849 -10.2998 -10.2998 -10.0596 -10.0596 -10.0053 -10.0053 0.2657 0.2657 0.7133 0.7133 0.9442 0.9442 7.2967 7.2967 8.7387 8.7387 10.1881 10.1881 10.6414 10.6414 k = 0.5662-0.1741 0.4082 ( 2872 PWs) bands (ev): -26.5972 -26.5972 -11.0774 -11.0774 -10.3028 -10.3028 -10.0612 -10.0612 -10.0108 -10.0108 0.2631 0.2631 0.7275 0.7275 0.9543 0.9543 7.2453 7.2453 8.6718 8.6718 10.2643 10.2643 10.6764 10.6764 k = 0.5588-0.1868 0.4082 ( 2882 PWs) bands (ev): -26.5972 -26.5972 -11.0704 -11.0704 -10.3057 -10.3057 -10.0628 -10.0628 -10.0159 -10.0159 0.2605 0.2605 0.7404 0.7404 0.9647 0.9647 7.1982 7.1982 8.6113 8.6113 10.3381 10.3381 10.6567 10.6567 k = 0.5515-0.1995 0.4082 ( 2888 PWs) bands (ev): -26.5972 -26.5972 -11.0640 -11.0640 -10.3084 -10.3084 -10.0643 -10.0643 -10.0203 -10.0203 0.2579 0.2579 0.7518 0.7518 0.9749 0.9749 7.1557 7.1557 8.5574 8.5574 10.4088 10.4088 10.6238 10.6238 k = 0.5441-0.2123 0.4082 ( 2888 PWs) bands (ev): -26.5972 -26.5972 -11.0583 -11.0583 -10.3108 -10.3108 -10.0657 -10.0657 -10.0241 -10.0241 0.2555 0.2555 0.7617 0.7617 0.9847 0.9847 7.1182 7.1182 8.5103 8.5103 10.4752 10.4752 10.5954 10.5954 k = 0.5368-0.2250 0.4082 ( 2888 PWs) bands (ev): -26.5972 -26.5972 -11.0533 -11.0533 -10.3129 -10.3129 -10.0671 -10.0671 -10.0272 -10.0272 0.2533 0.2533 0.7700 0.7700 0.9937 0.9937 7.0859 7.0859 8.4702 8.4702 10.5357 10.5357 10.5715 10.5715 k = 0.5294-0.2377 0.4082 ( 2894 PWs) bands (ev): -26.5972 -26.5972 -11.0491 -11.0491 -10.3148 -10.3148 -10.0683 -10.0683 -10.0298 -10.0298 0.2514 0.2514 0.7766 0.7766 1.0015 1.0015 7.0590 7.0590 8.4372 8.4372 10.5503 10.5503 10.5907 10.5907 k = 0.5221-0.2505 0.4082 ( 2886 PWs) bands (ev): -26.5972 -26.5972 -11.0458 -11.0458 -10.3162 -10.3162 -10.0692 -10.0692 -10.0317 -10.0317 0.2499 0.2499 0.7818 0.7818 1.0080 1.0080 7.0379 7.0379 8.4115 8.4115 10.5352 10.5352 10.6352 10.6352 k = 0.5147-0.2632 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0434 -11.0434 -10.3173 -10.3173 -10.0699 -10.0699 -10.0330 -10.0330 0.2488 0.2488 0.7854 0.7854 1.0128 1.0128 7.0227 7.0227 8.3931 8.3931 10.5242 10.5242 10.6690 10.6690 k = 0.5074-0.2759 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0420 -11.0420 -10.3180 -10.3180 -10.0704 -10.0704 -10.0338 -10.0338 0.2482 0.2482 0.7876 0.7876 1.0158 1.0158 7.0136 7.0136 8.3820 8.3820 10.5175 10.5176 10.6902 10.6902 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -26.5972 -26.5972 -11.0415 -11.0415 -10.3182 -10.3182 -10.0706 -10.0706 -10.0341 -10.0341 0.2480 0.2480 0.7883 0.7883 1.0168 1.0168 7.0105 7.0105 8.3783 8.3783 10.5153 10.5153 10.6975 10.6975 Writing output data file KBr.save init_run : 0.25s CPU 0.53s WALL ( 1 calls) electrons : 51.19s CPU 53.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 51.19s CPU 53.86s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 320 calls) cegterg : 47.60s CPU 48.45s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 28.96s CPU 29.43s WALL ( 6866 calls) s_psi : 0.56s CPU 0.59s WALL ( 6866 calls) g_psi : 0.06s CPU 0.07s WALL ( 6137 calls) cdiaghg : 17.41s CPU 17.76s WALL ( 6457 calls) cegterg:over : 1.22s CPU 1.25s WALL ( 6137 calls) cegterg:upda : 1.02s CPU 1.04s WALL ( 6137 calls) cegterg:last : 0.46s CPU 0.57s WALL ( 1164 calls) cdiaghg:chol : 0.88s CPU 0.91s WALL ( 6457 calls) cdiaghg:inve : 0.23s CPU 0.28s WALL ( 6457 calls) cdiaghg:para : 1.13s CPU 1.17s WALL ( 12914 calls) Called by h_psi: h_psi:vloc : 27.41s CPU 27.99s WALL ( 6866 calls) h_psi:vnl : 1.53s CPU 1.41s WALL ( 6866 calls) add_vuspsi : 0.84s CPU 0.72s WALL ( 6866 calls) General routines calbec : 0.66s CPU 0.68s WALL ( 6866 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.87s CPU 26.33s WALL ( 342468 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 640 calls) Parallel routines fft_scatter : 9.47s CPU 9.52s WALL ( 342491 calls) PWSCF : 0m58.64s CPU 1m29.26s WALL This run was terminated on: 16: 4:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=