Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:48 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: ./TlBr.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 855 635 100 Max 36 30 9 863 647 105 Sum 1285 1069 313 30923 23049 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.8112 a.u. unit-cell volume = 483.7081 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.811154 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031250 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031250 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031250 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031250 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031250 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031250 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031250 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031250 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031250 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031250 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031250 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031250 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031250 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031250 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031250 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031250 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031250 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031250 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031250 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031250 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031250 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031250 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031250 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031250 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031250 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031250 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031250 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031250 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031250 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031250 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031250 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031250 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031250 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031250 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031250 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031250 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031250 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031250 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031250 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031250 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031250 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031250 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031250 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031250 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031250 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031250 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031250 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031250 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031250 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031250 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031250 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031250 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031250 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031250 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031250 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031250 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031250 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031250 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031250 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031250 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031250 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031250 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031250 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031250 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031250 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031250 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031250 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031250 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031250 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031250 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031250 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031250 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031250 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031250 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031250 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031250 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031250 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031250 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031250 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031250 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031250 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031250 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031250 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031250 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031250 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031250 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031250 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031250 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031250 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031250 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031250 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031250 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031250 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031250 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031250 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031250 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031250 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031250 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031250 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031250 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031250 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031250 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031250 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031250 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031250 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031250 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031250 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031250 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031250 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031250 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031250 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031250 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031250 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031250 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031250 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031250 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031250 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031250 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031250 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031250 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031250 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031250 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031250 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031250 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031250 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031250 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031250 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0031250 k( 147) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0031250 k( 148) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0031250 k( 149) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0031250 k( 150) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0031250 k( 151) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0031250 k( 152) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0031250 k( 153) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0031250 k( 154) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0031250 k( 155) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0031250 k( 156) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0031250 k( 157) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0031250 k( 158) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0031250 k( 159) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0031250 k( 160) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0031250 k( 161) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0031250 k( 162) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0031250 k( 163) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0031250 k( 164) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0031250 k( 165) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0031250 k( 166) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0031250 k( 167) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0031250 k( 168) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0031250 k( 169) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0031250 k( 170) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0031250 k( 171) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0031250 k( 172) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0031250 k( 173) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0031250 k( 174) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0031250 k( 175) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0031250 k( 176) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0031250 k( 177) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0031250 k( 178) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0031250 k( 179) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0031250 k( 180) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0031250 k( 181) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0031250 k( 182) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0031250 k( 183) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0031250 k( 184) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0031250 k( 185) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0031250 k( 186) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0031250 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 188) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 189) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0031250 k( 190) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0031250 k( 191) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0031250 k( 192) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0031250 k( 193) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0031250 k( 194) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0031250 k( 195) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0031250 k( 196) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0031250 k( 197) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0031250 k( 198) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0031250 k( 199) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0031250 k( 200) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0031250 k( 201) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0031250 k( 202) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0031250 k( 203) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0031250 k( 204) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0031250 k( 205) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0031250 k( 206) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0031250 k( 207) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0031250 k( 208) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0031250 k( 209) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0031250 k( 210) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0031250 k( 211) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0031250 k( 212) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0031250 k( 213) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0031250 k( 214) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0031250 k( 215) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0031250 k( 216) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0031250 k( 217) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0031250 k( 218) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 219) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 220) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031250 k( 221) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031250 k( 222) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031250 k( 223) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031250 k( 224) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031250 k( 225) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031250 k( 226) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031250 k( 227) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031250 k( 228) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031250 k( 229) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031250 k( 230) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031250 k( 231) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031250 k( 232) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031250 k( 233) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031250 k( 234) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031250 k( 235) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031250 k( 236) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 237) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 238) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031250 k( 239) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031250 k( 240) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031250 k( 241) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031250 k( 242) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031250 k( 243) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031250 k( 244) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031250 k( 245) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031250 k( 246) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031250 k( 247) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031250 k( 248) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031250 k( 249) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031250 k( 250) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031250 k( 251) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031250 k( 252) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031250 k( 253) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031250 k( 254) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031250 k( 255) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031250 k( 256) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031250 k( 257) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031250 k( 258) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031250 k( 259) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031250 k( 260) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031250 k( 261) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031250 k( 262) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031250 k( 263) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031250 k( 264) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031250 k( 265) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031250 k( 266) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031250 k( 267) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031250 k( 268) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031250 k( 269) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031250 k( 270) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 273) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0031250 k( 274) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0031250 k( 275) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0031250 k( 276) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0031250 k( 277) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0031250 k( 278) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0031250 k( 279) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0031250 k( 280) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0031250 k( 281) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0031250 k( 282) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0031250 k( 283) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0031250 k( 284) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0031250 k( 285) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0031250 k( 286) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0031250 k( 287) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0031250 k( 288) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0031250 k( 289) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0031250 k( 290) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0031250 k( 291) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0031250 k( 292) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0031250 k( 293) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0031250 k( 294) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0031250 k( 295) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0031250 k( 296) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0031250 k( 297) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0031250 k( 298) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0031250 k( 299) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0031250 k( 300) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0031250 k( 301) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0031250 k( 302) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 303) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 304) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031250 k( 305) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031250 k( 306) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031250 k( 307) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031250 k( 308) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031250 k( 309) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031250 k( 310) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031250 k( 311) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031250 k( 312) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031250 k( 313) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031250 k( 314) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031250 k( 315) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031250 k( 316) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031250 k( 317) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031250 k( 318) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031250 k( 319) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031250 k( 320) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031250 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031250 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031250 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031250 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0031250 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031250 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031250 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031250 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031250 k( 19) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0031250 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031250 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031250 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031250 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031250 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031250 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031250 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031250 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031250 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031250 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031250 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031250 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031250 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031250 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031250 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031250 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031250 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031250 k( 37) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0031250 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031250 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031250 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031250 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031250 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031250 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031250 k( 44) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0031250 k( 45) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0031250 k( 46) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0031250 k( 47) = ( 0.4791667 -0.0000000 0.4791667), wk = 0.0031250 k( 48) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0031250 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031250 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031250 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031250 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031250 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031250 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031250 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031250 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031250 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031250 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031250 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031250 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031250 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031250 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031250 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031250 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031250 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031250 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031250 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031250 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031250 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031250 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031250 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031250 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031250 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031250 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031250 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031250 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031250 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031250 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031250 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031250 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031250 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031250 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558823), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058823), wk = 0.0031250 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031250 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031250 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031250 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031250 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031250 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031250 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031250 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031250 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031250 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031250 k( 141) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0031250 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031250 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031250 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031250 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031250 k( 149) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031250 k( 150) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031250 k( 151) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031250 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031250 k( 153) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031250 k( 154) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031250 k( 155) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031250 k( 156) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031250 k( 157) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031250 k( 158) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031250 k( 159) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031250 k( 160) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031250 k( 161) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031250 k( 162) = ( 0.2023810 0.2023810 0.2023810), 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 0.5808823), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031250 k( 266) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031250 k( 267) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031250 k( 268) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031250 k( 269) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031250 k( 270) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031250 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0031250 k( 274) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0031250 k( 275) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0031250 k( 276) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0031250 k( 277) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0031250 k( 278) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0031250 k( 279) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0031250 k( 280) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0031250 k( 281) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0031250 k( 282) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0031250 k( 283) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0031250 k( 284) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0031250 k( 285) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0031250 k( 286) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0031250 k( 287) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0031250 k( 288) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0031250 k( 289) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0031250 k( 290) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0031250 k( 291) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0031250 k( 292) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0031250 k( 293) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0031250 k( 294) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0031250 k( 295) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0031250 k( 296) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0031250 k( 297) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0031250 k( 298) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0031250 k( 299) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0031250 k( 300) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0031250 k( 301) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0031250 k( 302) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 303) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 304) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031250 k( 305) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031250 k( 306) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031250 k( 307) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031250 k( 308) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031250 k( 309) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031250 k( 310) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031250 k( 311) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031250 k( 312) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031250 k( 313) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031250 k( 314) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031250 k( 315) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031250 k( 316) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031250 k( 317) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031250 k( 318) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031250 k( 319) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031250 k( 320) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 158, 28) NL pseudopotentials 0.06 Mb ( 79, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 856) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 158, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) The potential is recalculated from file : ./TlBr.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 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 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 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 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.2 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.4 secs Computing kpt #: 28 total cpu time spent up to now is 6.6 secs Computing kpt #: 29 total cpu time spent up to now is 6.7 secs Computing kpt #: 30 total cpu time spent up to now is 6.8 secs Computing kpt #: 31 total cpu time spent up to now is 7.0 secs Computing kpt #: 32 total cpu time spent up to now is 7.1 secs Computing kpt #: 33 total cpu time spent up to now is 7.2 secs Computing kpt #: 34 total cpu time spent up to now is 7.3 secs Computing kpt #: 35 total cpu time spent up to now is 7.5 secs Computing kpt #: 36 total cpu time spent up to now is 7.6 secs Computing kpt #: 37 total cpu time spent up to now is 7.7 secs Computing kpt #: 38 total cpu time spent up to now is 7.8 secs Computing kpt #: 39 total cpu time spent up to now is 8.0 secs Computing kpt #: 40 total cpu time spent up to now is 8.1 secs Computing kpt #: 41 total cpu time spent up to now is 8.2 secs Computing kpt #: 42 total cpu time spent up to now is 8.3 secs Computing kpt #: 43 total cpu time spent up to now is 8.5 secs Computing kpt #: 44 total cpu time spent up to now is 8.6 secs Computing kpt #: 45 total cpu time spent up to now is 8.7 secs Computing kpt #: 46 total cpu time spent up to now is 8.8 secs Computing kpt #: 47 total cpu time spent up to now is 9.0 secs Computing kpt #: 48 total cpu time spent up to now is 9.1 secs Computing kpt #: 49 total cpu time spent up to now is 9.2 secs Computing kpt #: 50 total cpu time spent up to now is 9.3 secs Computing kpt #: 51 total cpu time spent up to now is 9.5 secs Computing kpt #: 52 total cpu time spent up to now is 9.6 secs Computing kpt #: 53 total cpu time spent up to now is 9.7 secs Computing kpt #: 54 total cpu time spent up to now is 9.8 secs Computing kpt #: 55 total cpu time spent up to now is 10.0 secs Computing kpt #: 56 total cpu time spent up to now is 10.1 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.3 secs Computing kpt #: 59 total cpu time spent up to now is 10.5 secs Computing kpt #: 60 total cpu time spent up to now is 10.6 secs Computing kpt #: 61 total cpu time spent up to now is 10.7 secs Computing kpt #: 62 total cpu time spent up to now is 10.8 secs Computing kpt #: 63 total cpu time spent up to now is 11.0 secs Computing kpt #: 64 total cpu time spent up to now is 11.1 secs Computing kpt #: 65 total cpu time spent up to now is 11.2 secs Computing kpt #: 66 total cpu time spent up to now is 11.4 secs Computing kpt #: 67 total cpu time spent up to now is 11.5 secs Computing kpt #: 68 total cpu time spent up to now is 11.6 secs Computing kpt #: 69 total cpu time spent up to now is 11.8 secs Computing kpt #: 70 total cpu time spent up to now is 11.9 secs Computing kpt #: 71 total cpu time spent up to now is 12.1 secs Computing kpt #: 72 total cpu time spent up to now is 12.2 secs Computing kpt #: 73 total cpu time spent up to now is 12.4 secs Computing kpt #: 74 total cpu time spent up to now is 12.5 secs Computing kpt #: 75 total cpu time spent up to now is 12.7 secs Computing kpt #: 76 total cpu time spent up to now is 12.9 secs Computing kpt #: 77 total cpu time spent up to now is 13.0 secs Computing kpt #: 78 total cpu time spent up to now is 13.2 secs Computing kpt #: 79 total cpu time spent up to now is 13.3 secs Computing kpt #: 80 total cpu time spent up to now is 13.5 secs Computing kpt #: 81 total cpu time spent up to now is 13.6 secs Computing kpt #: 82 total cpu time spent up to now is 13.8 secs Computing kpt #: 83 total cpu time spent up to now is 13.9 secs Computing kpt #: 84 total cpu time spent up to now is 14.0 secs Computing kpt #: 85 total cpu time spent up to now is 14.2 secs Computing kpt #: 86 total cpu time spent up to now is 14.3 secs Computing kpt #: 87 total cpu time spent up to now is 14.5 secs Computing kpt #: 88 total cpu time spent up to now is 14.6 secs Computing kpt #: 89 total cpu time spent up to now is 14.7 secs Computing kpt #: 90 total cpu time spent up to now is 14.9 secs Computing kpt #: 91 total cpu time spent up to now is 15.0 secs Computing kpt #: 92 total cpu time spent up to now is 15.1 secs Computing kpt #: 93 total cpu time spent up to now is 15.3 secs Computing kpt #: 94 total cpu time spent up to now is 15.4 secs Computing kpt #: 95 total cpu time spent up to now is 15.6 secs Computing kpt #: 96 total cpu time spent up to now is 15.7 secs Computing kpt #: 97 total cpu time spent up to now is 15.8 secs Computing kpt #: 98 total cpu time spent up to now is 16.0 secs Computing kpt #: 99 total cpu time spent up to now is 16.1 secs Computing kpt #: 100 total cpu time spent up to now is 16.3 secs Computing kpt #: 101 total cpu time spent up to now is 16.5 secs Computing kpt #: 102 total cpu time spent up to now is 16.6 secs Computing kpt #: 103 total cpu time spent up to now is 16.8 secs Computing kpt #: 104 total cpu time spent up to now is 17.0 secs Computing kpt #: 105 total cpu time spent up to now is 17.2 secs Computing kpt #: 106 total cpu time spent up to now is 17.4 secs Computing kpt #: 107 total cpu time spent up to now is 17.7 secs Computing kpt #: 108 total cpu time spent up to now is 18.0 secs Computing kpt #: 109 total cpu time spent up to now is 18.2 secs Computing kpt #: 110 total cpu time spent up to now is 18.5 secs Computing kpt #: 111 total cpu time spent up to now is 18.8 secs Computing kpt #: 112 total cpu time spent up to now is 19.0 secs Computing kpt #: 113 total cpu time spent up to now is 19.3 secs Computing kpt #: 114 total cpu time spent up to now is 19.5 secs Computing kpt #: 115 total cpu time spent up to now is 19.8 secs Computing kpt #: 116 total cpu time spent up to now is 20.0 secs Computing kpt #: 117 total cpu time spent up to now is 20.2 secs Computing kpt #: 118 total cpu time spent up to now is 20.4 secs Computing kpt #: 119 total cpu time spent up to now is 20.6 secs Computing kpt #: 120 total cpu time spent up to now is 20.8 secs Computing kpt #: 121 total cpu time spent up to now is 21.0 secs Computing kpt #: 122 total cpu time spent up to now is 21.2 secs Computing kpt #: 123 total cpu time spent up to now is 21.4 secs Computing kpt #: 124 total cpu time spent up to now is 21.7 secs Computing kpt #: 125 total cpu time spent up to now is 21.9 secs Computing kpt #: 126 total cpu time spent up to now is 22.1 secs Computing kpt #: 127 total cpu time spent up to now is 22.3 secs Computing kpt #: 128 total cpu time spent up to now is 22.5 secs Computing kpt #: 129 total cpu time spent up to now is 22.8 secs Computing kpt #: 130 total cpu time spent up to now is 23.0 secs Computing kpt #: 131 total cpu time spent up to now is 23.3 secs Computing kpt #: 132 total cpu time spent up to now is 23.5 secs Computing kpt #: 133 total cpu time spent up to now is 23.7 secs Computing kpt #: 134 total cpu time spent up to now is 24.0 secs Computing kpt #: 135 total cpu time spent up to now is 24.2 secs Computing kpt #: 136 total cpu time spent up to now is 24.5 secs Computing kpt #: 137 total cpu time spent up to now is 24.8 secs Computing kpt #: 138 total cpu time spent up to now is 25.0 secs Computing kpt #: 139 total cpu time spent up to now is 25.3 secs Computing kpt #: 140 total cpu time spent up to now is 25.6 secs Computing kpt #: 141 total cpu time spent up to now is 25.9 secs Computing kpt #: 142 total cpu time spent up to now is 26.3 secs Computing kpt #: 143 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.9 secs Computing kpt #: 144 total cpu time spent up to now is 27.1 secs Computing kpt #: 145 total cpu time spent up to now is 27.3 secs Computing kpt #: 146 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.9 secs Computing kpt #: 147 total cpu time spent up to now is 28.2 secs Computing kpt #: 148 total cpu time spent up to now is 28.6 secs Computing kpt #: 149 total cpu time spent up to now is 28.9 secs Computing kpt #: 150 total cpu time spent up to now is 29.2 secs Computing kpt #: 151 total cpu time spent up to now is 29.4 secs Computing kpt #: 152 total cpu time spent up to now is 29.7 secs Computing kpt #: 153 total cpu time spent up to now is 29.9 secs Computing kpt #: 154 total cpu time spent up to now is 30.1 secs Computing kpt #: 155 total cpu time spent up to now is 30.4 secs Computing kpt #: 156 total cpu time spent up to now is 30.6 secs Computing kpt #: 157 total cpu time spent up to now is 30.8 secs Computing kpt #: 158 total cpu time spent up to now is 31.0 secs Computing kpt #: 159 total cpu time spent up to now is 31.2 secs Computing kpt #: 160 total cpu time spent up to now is 31.3 secs Computing kpt #: 161 total cpu time spent up to now is 31.5 secs Computing kpt #: 162 total cpu time spent up to now is 31.7 secs Computing kpt #: 163 total cpu time spent up to now is 31.8 secs Computing kpt #: 164 total cpu time spent up to now is 32.0 secs Computing kpt #: 165 total cpu time spent up to now is 32.1 secs Computing kpt #: 166 total cpu time spent up to now is 32.3 secs Computing kpt #: 167 total cpu time spent up to now is 32.4 secs Computing kpt #: 168 total cpu time spent up to now is 32.6 secs Computing kpt #: 169 total cpu time spent up to now is 32.8 secs Computing kpt #: 170 total cpu time spent up to now is 32.9 secs Computing kpt #: 171 total cpu time spent up to now is 33.1 secs Computing kpt #: 172 total cpu time spent up to now is 33.2 secs Computing kpt #: 173 total cpu time spent up to now is 33.4 secs Computing kpt #: 174 total cpu time spent up to now is 33.5 secs Computing kpt #: 175 total cpu time spent up to now is 33.7 secs Computing kpt #: 176 total cpu time spent up to now is 33.8 secs Computing kpt #: 177 total cpu time spent up to now is 34.0 secs Computing kpt #: 178 total cpu time spent up to now is 34.1 secs Computing kpt #: 179 total cpu time spent up to now is 34.3 secs Computing kpt #: 180 total cpu time spent up to now is 34.4 secs Computing kpt #: 181 total cpu time spent up to now is 34.6 secs Computing kpt #: 182 total cpu time spent up to now is 34.7 secs Computing kpt #: 183 total cpu time spent up to now is 34.9 secs Computing kpt #: 184 total cpu time spent up to now is 35.0 secs Computing kpt #: 185 total cpu time spent up to now is 35.1 secs Computing kpt #: 186 total cpu time spent up to now is 35.3 secs Computing kpt #: 187 total cpu time spent up to now is 35.4 secs Computing kpt #: 188 total cpu time spent up to now is 35.6 secs Computing kpt #: 189 total cpu time spent up to now is 35.7 secs Computing kpt #: 190 total cpu time spent up to now is 35.8 secs Computing kpt #: 191 total cpu time spent up to now is 36.0 secs Computing kpt #: 192 total cpu time spent up to now is 36.1 secs Computing kpt #: 193 total cpu time spent up to now is 36.3 secs Computing kpt #: 194 total cpu time spent up to now is 36.4 secs Computing kpt #: 195 total cpu time spent up to now is 36.6 secs Computing kpt #: 196 total cpu time spent up to now is 36.7 secs Computing kpt #: 197 total cpu time spent up to now is 36.9 secs Computing kpt #: 198 total cpu time spent up to now is 37.0 secs Computing kpt #: 199 total cpu time spent up to now is 37.2 secs Computing kpt #: 200 total cpu time spent up to now is 37.4 secs Computing kpt #: 201 total cpu time spent up to now is 37.5 secs Computing kpt #: 202 total cpu time spent up to now is 37.7 secs Computing kpt #: 203 total cpu time spent up to now is 37.8 secs Computing kpt #: 204 total cpu time spent up to now is 38.0 secs Computing kpt #: 205 total cpu time spent up to now is 38.1 secs Computing kpt #: 206 total cpu time spent up to now is 38.2 secs Computing kpt #: 207 total cpu time spent up to now is 38.4 secs Computing kpt #: 208 total cpu time spent up to now is 38.5 secs Computing kpt #: 209 total cpu time spent up to now is 38.7 secs Computing kpt #: 210 total cpu time spent up to now is 38.8 secs Computing kpt #: 211 total cpu time spent up to now is 39.0 secs Computing kpt #: 212 total cpu time spent up to now is 39.1 secs Computing kpt #: 213 total cpu time spent up to now is 39.3 secs Computing kpt #: 214 total cpu time spent up to now is 39.4 secs Computing kpt #: 215 total cpu time spent up to now is 39.6 secs Computing kpt #: 216 total cpu time spent up to now is 39.7 secs Computing kpt #: 217 total cpu time spent up to now is 39.8 secs Computing kpt #: 218 total cpu time spent up to now is 40.0 secs Computing kpt #: 219 total cpu time spent up to now is 40.1 secs Computing kpt #: 220 total cpu time spent up to now is 40.2 secs Computing kpt #: 221 total cpu time spent up to now is 40.4 secs Computing kpt #: 222 total cpu time spent up to now is 40.5 secs Computing kpt #: 223 total cpu time spent up to now is 40.7 secs Computing kpt #: 224 total cpu time spent up to now is 40.8 secs Computing kpt #: 225 total cpu time spent up to now is 40.9 secs Computing kpt #: 226 total cpu time spent up to now is 41.1 secs Computing kpt #: 227 total cpu time spent up to now is 41.2 secs Computing kpt #: 228 total cpu time spent up to now is 41.4 secs Computing kpt #: 229 total cpu time spent up to now is 41.5 secs Computing kpt #: 230 total cpu time spent up to now is 41.7 secs Computing kpt #: 231 total cpu time spent up to now is 41.8 secs Computing kpt #: 232 total cpu time spent up to now is 42.0 secs Computing kpt #: 233 total cpu time spent up to now is 42.1 secs Computing kpt #: 234 total cpu time spent up to now is 42.3 secs Computing kpt #: 235 total cpu time spent up to now is 42.4 secs Computing kpt #: 236 total cpu time spent up to now is 42.6 secs Computing kpt #: 237 total cpu time spent up to now is 42.7 secs Computing kpt #: 238 total cpu time spent up to now is 42.9 secs Computing kpt #: 239 total cpu time spent up to now is 43.0 secs Computing kpt #: 240 total cpu time spent up to now is 43.2 secs Computing kpt #: 241 total cpu time spent up to now is 43.4 secs Computing kpt #: 242 total cpu time spent up to now is 43.5 secs Computing kpt #: 243 total cpu time spent up to now is 43.7 secs Computing kpt #: 244 total cpu time spent up to now is 43.8 secs Computing kpt #: 245 total cpu time spent up to now is 44.0 secs Computing kpt #: 246 total cpu time spent up to now is 44.1 secs Computing kpt #: 247 total cpu time spent up to now is 44.3 secs Computing kpt #: 248 total cpu time spent up to now is 44.5 secs Computing kpt #: 249 total cpu time spent up to now is 44.6 secs Computing kpt #: 250 total cpu time spent up to now is 44.8 secs Computing kpt #: 251 total cpu time spent up to now is 44.9 secs Computing kpt #: 252 total cpu time spent up to now is 45.1 secs Computing kpt #: 253 total cpu time spent up to now is 45.3 secs Computing kpt #: 254 total cpu time spent up to now is 45.4 secs Computing kpt #: 255 total cpu time spent up to now is 45.6 secs Computing kpt #: 256 total cpu time spent up to now is 45.7 secs Computing kpt #: 257 total cpu time spent up to now is 45.9 secs Computing kpt #: 258 total cpu time spent up to now is 46.1 secs Computing kpt #: 259 total cpu time spent up to now is 46.2 secs Computing kpt #: 260 total cpu time spent up to now is 46.4 secs Computing kpt #: 261 total cpu time spent up to now is 46.5 secs Computing kpt #: 262 total cpu time spent up to now is 46.7 secs Computing kpt #: 263 total cpu time spent up to now is 46.9 secs Computing kpt #: 264 total cpu time spent up to now is 47.0 secs Computing kpt #: 265 total cpu time spent up to now is 47.2 secs Computing kpt #: 266 total cpu time spent up to now is 47.3 secs Computing kpt #: 267 total cpu time spent up to now is 47.5 secs Computing kpt #: 268 total cpu time spent up to now is 47.6 secs Computing kpt #: 269 total cpu time spent up to now is 47.8 secs Computing kpt #: 270 total cpu time spent up to now is 47.9 secs Computing kpt #: 271 total cpu time spent up to now is 48.0 secs Computing kpt #: 272 total cpu time spent up to now is 48.2 secs Computing kpt #: 273 total cpu time spent up to now is 48.3 secs Computing kpt #: 274 total cpu time spent up to now is 48.5 secs Computing kpt #: 275 total cpu time spent up to now is 48.6 secs Computing kpt #: 276 total cpu time spent up to now is 48.8 secs Computing kpt #: 277 total cpu time spent up to now is 48.9 secs Computing kpt #: 278 total cpu time spent up to now is 49.1 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 49.4 secs Computing kpt #: 281 total cpu time spent up to now is 49.5 secs Computing kpt #: 282 total cpu time spent up to now is 49.7 secs Computing kpt #: 283 total cpu time spent up to now is 49.8 secs Computing kpt #: 284 total cpu time spent up to now is 50.0 secs Computing kpt #: 285 total cpu time spent up to now is 50.1 secs Computing kpt #: 286 total cpu time spent up to now is 50.3 secs Computing kpt #: 287 total cpu time spent up to now is 50.4 secs Computing kpt #: 288 total cpu time spent up to now is 50.6 secs Computing kpt #: 289 total cpu time spent up to now is 50.7 secs Computing kpt #: 290 total cpu time spent up to now is 50.9 secs Computing kpt #: 291 total cpu time spent up to now is 51.1 secs Computing kpt #: 292 total cpu time spent up to now is 51.2 secs Computing kpt #: 293 total cpu time spent up to now is 51.4 secs Computing kpt #: 294 total cpu time spent up to now is 51.5 secs Computing kpt #: 295 total cpu time spent up to now is 51.6 secs Computing kpt #: 296 total cpu time spent up to now is 51.8 secs Computing kpt #: 297 total cpu time spent up to now is 51.9 secs Computing kpt #: 298 total cpu time spent up to now is 52.1 secs Computing kpt #: 299 total cpu time spent up to now is 52.2 secs Computing kpt #: 300 total cpu time spent up to now is 52.4 secs Computing kpt #: 301 total cpu time spent up to now is 52.5 secs Computing kpt #: 302 total cpu time spent up to now is 52.6 secs Computing kpt #: 303 total cpu time spent up to now is 52.8 secs Computing kpt #: 304 total cpu time spent up to now is 52.9 secs Computing kpt #: 305 total cpu time spent up to now is 53.1 secs Computing kpt #: 306 total cpu time spent up to now is 53.2 secs Computing kpt #: 307 total cpu time spent up to now is 53.3 secs Computing kpt #: 308 total cpu time spent up to now is 53.5 secs Computing kpt #: 309 total cpu time spent up to now is 53.6 secs Computing kpt #: 310 total cpu time spent up to now is 53.7 secs Computing kpt #: 311 total cpu time spent up to now is 53.8 secs Computing kpt #: 312 total cpu time spent up to now is 54.0 secs Computing kpt #: 313 total cpu time spent up to now is 54.1 secs Computing kpt #: 314 total cpu time spent up to now is 54.2 secs Computing kpt #: 315 total cpu time spent up to now is 54.3 secs Computing kpt #: 316 total cpu time spent up to now is 54.5 secs Computing kpt #: 317 total cpu time spent up to now is 54.6 secs Computing kpt #: 318 total cpu time spent up to now is 54.7 secs Computing kpt #: 319 total cpu time spent up to now is 54.9 secs Computing kpt #: 320 total cpu time spent up to now is 55.0 secs ethr = 5.00E-08, avg # of iterations = 18.2 total cpu time spent up to now is 55.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -9.7801 -9.7801 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0301 0.0301 2.0749 2.0749 2.6141 2.6141 2.6141 2.6141 9.0238 9.0238 11.0998 11.0998 11.0998 11.0998 12.3040 12.3040 k = 0.0104-0.0060 0.0085 ( 2891 PWs) bands (ev): -9.7799 -9.7799 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0277 0.0277 2.0762 2.0762 2.6135 2.6135 2.6168 2.6168 9.0185 9.0185 11.0805 11.0805 11.0942 11.0942 12.3012 12.3013 k = 0.0208-0.0120 0.0170 ( 2882 PWs) bands (ev): -9.7792 -9.7792 -7.0725 -7.0725 -7.0725 -7.0725 -4.8978 -4.8978 -4.8934 -4.8934 -4.8931 -4.8931 0.0205 0.0205 2.0800 2.0800 2.6118 2.6118 2.6250 2.6250 9.0029 9.0029 11.0254 11.0254 11.0781 11.0781 12.2874 12.2875 k = 0.0312-0.0180 0.0255 ( 2874 PWs) bands (ev): -9.7780 -9.7780 -7.0725 -7.0725 -7.0724 -7.0724 -4.8977 -4.8977 -4.8937 -4.8937 -4.8930 -4.8930 0.0087 0.0087 2.0857 2.0857 2.6091 2.6091 2.6389 2.6389 8.9769 8.9769 10.9415 10.9415 11.0527 11.0527 12.2566 12.2566 k = 0.0417-0.0241 0.0340 ( 2850 PWs) bands (ev): -9.7763 -9.7763 -7.0724 -7.0724 -7.0723 -7.0723 -4.8974 -4.8974 -4.8940 -4.8940 -4.8928 -4.8928 -0.0071 -0.0071 2.0926 2.0926 2.6052 2.6052 2.6586 2.6586 8.9403 8.9403 10.8375 10.8375 11.0202 11.0202 12.2102 12.2102 k = 0.0521-0.0301 0.0425 ( 2850 PWs) bands (ev): -9.7742 -9.7742 -7.0724 -7.0724 -7.0723 -7.0723 -4.8972 -4.8972 -4.8945 -4.8945 -4.8926 -4.8926 -0.0266 -0.0266 2.0999 2.0999 2.6002 2.6002 2.6844 2.6844 8.8934 8.8934 10.7214 10.7214 10.9825 10.9825 12.1523 12.1523 k = 0.0625-0.0361 0.0510 ( 2846 PWs) bands (ev): -9.7717 -9.7717 -7.0724 -7.0724 -7.0722 -7.0722 -4.8970 -4.8970 -4.8950 -4.8950 -4.8924 -4.8924 -0.0492 -0.0492 2.1066 2.1066 2.5941 2.5941 2.7161 2.7161 8.8361 8.8361 10.6001 10.6001 10.9415 10.9415 12.0859 12.0859 k = 0.0729-0.0421 0.0595 ( 2846 PWs) bands (ev): -9.7688 -9.7688 -7.0724 -7.0724 -7.0721 -7.0721 -4.8968 -4.8968 -4.8957 -4.8957 -4.8920 -4.8920 -0.0742 -0.0742 2.1121 2.1121 2.5870 2.5870 2.7536 2.7536 8.7686 8.7686 10.4789 10.4789 10.8988 10.8988 12.0137 12.0137 k = 0.0833-0.0481 0.0680 ( 2830 PWs) bands (ev): -9.7655 -9.7655 -7.0723 -7.0723 -7.0719 -7.0719 -4.8966 -4.8966 -4.8963 -4.8963 -4.8916 -4.8916 -0.1010 -0.1010 2.1159 2.1159 2.5789 2.5789 2.7964 2.7964 8.6915 8.6915 10.3617 10.3617 10.8557 10.8557 11.9374 11.9374 k = 0.0938-0.0541 0.0765 ( 2842 PWs) bands (ev): -9.7618 -9.7618 -7.0723 -7.0723 -7.0718 -7.0718 -4.8970 -4.8970 -4.8965 -4.8965 -4.8911 -4.8911 -0.1290 -0.1290 2.1176 2.1176 2.5697 2.5697 2.8436 2.8436 8.6055 8.6055 10.2513 10.2513 10.8131 10.8131 11.8585 11.8585 k = 0.1042-0.0601 0.0851 ( 2842 PWs) bands (ev): -9.7578 -9.7578 -7.0721 -7.0721 -7.0717 -7.0717 -4.8976 -4.8976 -4.8963 -4.8963 -4.8904 -4.8904 -0.1577 -0.1577 2.1171 2.1171 2.5596 2.5596 2.8942 2.8942 8.5118 8.5118 10.1494 10.1494 10.7718 10.7718 11.7780 11.7780 k = 0.1146-0.0662 0.0936 ( 2850 PWs) bands (ev): -9.7535 -9.7535 -7.0719 -7.0719 -7.0716 -7.0716 -4.8982 -4.8982 -4.8962 -4.8962 -4.8897 -4.8897 -0.1865 -0.1865 2.1145 2.1145 2.5485 2.5485 2.9470 2.9470 8.4122 8.4122 10.0571 10.0571 10.7324 10.7324 11.6968 11.6968 k = 0.1250-0.0722 0.1021 ( 2858 PWs) bands (ev): -9.7490 -9.7490 -7.0716 -7.0716 -7.0714 -7.0714 -4.8988 -4.8988 -4.8962 -4.8962 -4.8889 -4.8889 -0.2150 -0.2150 2.1099 2.1099 2.5365 2.5365 3.0006 3.0006 8.3085 8.3085 9.9744 9.9744 10.6953 10.6953 11.6155 11.6155 k = 0.1354-0.0782 0.1106 ( 2862 PWs) bands (ev): -9.7442 -9.7442 -7.0712 -7.0712 -7.0712 -7.0712 -4.8992 -4.8992 -4.8961 -4.8961 -4.8880 -4.8880 -0.2427 -0.2427 2.1034 2.1034 2.5237 2.5237 3.0534 3.0534 8.2032 8.2032 9.9013 9.9013 10.6610 10.6610 11.5347 11.5347 k = 0.1458-0.0842 0.1191 ( 2866 PWs) bands (ev): -9.7392 -9.7392 -7.0711 -7.0711 -7.0706 -7.0706 -4.8994 -4.8994 -4.8961 -4.8961 -4.8870 -4.8870 -0.2694 -0.2694 2.0951 2.0951 2.5100 2.5100 3.1040 3.1040 8.0987 8.0987 9.8371 9.8371 10.6295 10.6295 11.4548 11.4548 k = 0.1562-0.0902 0.1276 ( 2874 PWs) bands (ev): -9.7341 -9.7341 -7.0709 -7.0709 -7.0700 -7.0700 -4.8995 -4.8995 -4.8962 -4.8962 -4.8859 -4.8859 -0.2946 -0.2946 2.0853 2.0853 2.4956 2.4956 3.1508 3.1508 7.9976 7.9976 9.7813 9.7813 10.6010 10.6010 11.3760 11.3760 k = 0.1667-0.0962 0.1361 ( 2874 PWs) bands (ev): -9.7288 -9.7288 -7.0707 -7.0707 -7.0691 -7.0691 -4.8994 -4.8994 -4.8962 -4.8962 -4.8847 -4.8847 -0.3180 -0.3180 2.0741 2.0741 2.4805 2.4805 3.1921 3.1921 7.9023 7.9023 9.7330 9.7330 10.5758 10.5758 11.2987 11.2987 k = 0.1771-0.1022 0.1446 ( 2874 PWs) bands (ev): -9.7235 -9.7235 -7.0705 -7.0705 -7.0681 -7.0681 -4.8990 -4.8990 -4.8962 -4.8962 -4.8835 -4.8835 -0.3395 -0.3395 2.0617 2.0617 2.4647 2.4647 3.2263 3.2263 7.8151 7.8151 9.6917 9.6917 10.5538 10.5538 11.2229 11.2229 k = 0.1875-0.1083 0.1531 ( 2886 PWs) bands (ev): -9.7181 -9.7181 -7.0703 -7.0703 -7.0670 -7.0670 -4.8984 -4.8984 -4.8963 -4.8963 -4.8822 -4.8822 -0.3588 -0.3588 2.0482 2.0482 2.4483 2.4483 3.2519 3.2519 7.7383 7.7383 9.6566 9.6566 10.5351 10.5351 11.1490 11.1490 k = 0.1979-0.1143 0.1616 ( 2886 PWs) bands (ev): -9.7127 -9.7127 -7.0701 -7.0701 -7.0656 -7.0656 -4.8974 -4.8974 -4.8963 -4.8963 -4.8809 -4.8809 -0.3758 -0.3758 2.0337 2.0337 2.4314 2.4314 3.2675 3.2675 7.6737 7.6737 9.6272 9.6272 10.5196 10.5196 11.0770 11.0770 k = 0.2083-0.1203 0.1701 ( 2886 PWs) bands (ev): -9.7074 -9.7074 -7.0699 -7.0699 -7.0641 -7.0641 -4.8964 -4.8964 -4.8962 -4.8962 -4.8795 -4.8795 -0.3901 -0.3901 2.0185 2.0185 2.4141 2.4141 3.2718 3.2718 7.6229 7.6229 9.6031 9.6031 10.5074 10.5074 11.0070 11.0070 k = 0.2188-0.1263 0.1786 ( 2886 PWs) bands (ev): -9.7021 -9.7021 -7.0697 -7.0697 -7.0624 -7.0624 -4.8964 -4.8964 -4.8946 -4.8946 -4.8780 -4.8780 -0.4018 -0.4018 2.0026 2.0026 2.3964 2.3964 3.2640 3.2640 7.5869 7.5869 9.5838 9.5838 10.4983 10.4983 10.9391 10.9391 k = 0.2292-0.1323 0.1871 ( 2886 PWs) bands (ev): -9.6969 -9.6969 -7.0695 -7.0695 -7.0605 -7.0605 -4.8965 -4.8965 -4.8927 -4.8927 -4.8766 -4.8766 -0.4106 -0.4106 1.9861 1.9861 2.3784 2.3784 3.2436 3.2436 7.5666 7.5666 9.5690 9.5690 10.4923 10.4923 10.8734 10.8734 k = 0.2396-0.1383 0.1956 ( 2886 PWs) bands (ev): -9.6918 -9.6918 -7.0692 -7.0692 -7.0583 -7.0583 -4.8966 -4.8966 -4.8905 -4.8905 -4.8751 -4.8751 -0.4166 -0.4166 1.9692 1.9692 2.3602 2.3602 3.2103 3.2103 7.5620 7.5620 9.5582 9.5582 10.4892 10.4892 10.8100 10.8100 k = 0.2500-0.1443 0.2041 ( 2890 PWs) bands (ev): -9.6869 -9.6869 -7.0690 -7.0690 -7.0561 -7.0561 -4.8966 -4.8966 -4.8879 -4.8879 -4.8735 -4.8735 -0.4195 -0.4195 1.9519 1.9519 2.3418 2.3418 3.1646 3.1646 7.5729 7.5729 9.5514 9.5514 10.4889 10.4889 10.7488 10.7488 k = 0.2604-0.1504 0.2126 ( 2882 PWs) bands (ev): -9.6821 -9.6821 -7.0688 -7.0688 -7.0535 -7.0535 -4.8967 -4.8967 -4.8850 -4.8850 -4.8720 -4.8720 -0.4192 -0.4192 1.9343 1.9343 2.3234 2.3234 3.1070 3.1070 7.5986 7.5986 9.5481 9.5481 10.4913 10.4913 10.6901 10.6901 k = 0.2708-0.1564 0.2211 ( 2874 PWs) bands (ev): -9.6776 -9.6776 -7.0685 -7.0685 -7.0508 -7.0508 -4.8968 -4.8968 -4.8817 -4.8817 -4.8704 -4.8704 -0.4158 -0.4158 1.9166 1.9166 2.3050 2.3050 3.0384 3.0384 7.6381 7.6381 9.5483 9.5483 10.4962 10.4962 10.6337 10.6337 k = 0.2812-0.1624 0.2296 ( 2878 PWs) bands (ev): -9.6733 -9.6733 -7.0683 -7.0683 -7.0480 -7.0480 -4.8968 -4.8968 -4.8782 -4.8782 -4.8689 -4.8689 -0.4091 -0.4091 1.8989 1.8989 2.2866 2.2866 2.9600 2.9600 7.6899 7.6899 9.5516 9.5516 10.5031 10.5031 10.5800 10.5800 k = 0.2917-0.1684 0.2381 ( 2878 PWs) bands (ev): -9.6692 -9.6692 -7.0680 -7.0680 -7.0451 -7.0451 -4.8969 -4.8969 -4.8743 -4.8743 -4.8673 -4.8673 -0.3991 -0.3991 1.8811 1.8811 2.2685 2.2685 2.8730 2.8730 7.7525 7.7525 9.5579 9.5579 10.5102 10.5102 10.5307 10.5307 k = 0.3021-0.1744 0.2467 ( 2878 PWs) bands (ev): -9.6653 -9.6653 -7.0678 -7.0678 -7.0420 -7.0420 -4.8970 -4.8970 -4.8701 -4.8701 -4.8658 -4.8658 -0.3858 -0.3858 1.8635 1.8635 2.2507 2.2507 2.7788 2.7788 7.8244 7.8244 9.5670 9.5670 10.4773 10.4773 10.5258 10.5258 k = 0.3125-0.1804 0.2552 ( 2878 PWs) bands (ev): -9.6617 -9.6617 -7.0676 -7.0676 -7.0388 -7.0388 -4.8971 -4.8971 -4.8658 -4.8658 -4.8643 -4.8643 -0.3690 -0.3690 1.8460 1.8460 2.2332 2.2332 2.6786 2.6786 7.9038 7.9038 9.5788 9.5788 10.4312 10.4312 10.5382 10.5382 k = 0.3229-0.1864 0.2637 ( 2870 PWs) bands (ev): -9.6583 -9.6583 -7.0673 -7.0673 -7.0355 -7.0355 -4.8971 -4.8971 -4.8628 -4.8628 -4.8612 -4.8612 -0.3488 -0.3488 1.8286 1.8286 2.2161 2.2161 2.5738 2.5738 7.9891 7.9891 9.5932 9.5932 10.3872 10.3872 10.5525 10.5525 k = 0.3333-0.1925 0.2722 ( 2870 PWs) bands (ev): -9.6552 -9.6552 -7.0672 -7.0672 -7.0322 -7.0322 -4.8972 -4.8972 -4.8614 -4.8614 -4.8564 -4.8564 -0.3251 -0.3251 1.8114 1.8114 2.1995 2.1995 2.4655 2.4655 8.0786 8.0786 9.6101 9.6101 10.3455 10.3455 10.5681 10.5681 k = 0.3438-0.1985 0.2807 ( 2882 PWs) bands (ev): -9.6524 -9.6524 -7.0670 -7.0670 -7.0289 -7.0289 -4.8973 -4.8973 -4.8600 -4.8600 -4.8515 -4.8515 -0.2979 -0.2979 1.7944 1.7944 2.1835 2.1835 2.3550 2.3550 8.1706 8.1706 9.6293 9.6293 10.3063 10.3063 10.5846 10.5846 k = 0.3542-0.2045 0.2892 ( 2882 PWs) bands (ev): -9.6498 -9.6498 -7.0668 -7.0668 -7.0256 -7.0256 -4.8973 -4.8973 -4.8587 -4.8587 -4.8466 -4.8466 -0.2672 -0.2672 1.7772 1.7772 2.1682 2.1682 2.2435 2.2435 8.2636 8.2636 9.6507 9.6507 10.2696 10.2696 10.6019 10.6019 k = 0.3646-0.2105 0.2977 ( 2890 PWs) bands (ev): -9.6474 -9.6474 -7.0666 -7.0666 -7.0224 -7.0224 -4.8974 -4.8974 -4.8574 -4.8574 -4.8417 -4.8417 -0.2331 -0.2331 1.7594 1.7594 2.1324 2.1324 2.1536 2.1536 8.3561 8.3561 9.6743 9.6743 10.2353 10.2353 10.6196 10.6196 k = 0.3750-0.2165 0.3062 ( 2894 PWs) bands (ev): -9.6453 -9.6453 -7.0665 -7.0665 -7.0193 -7.0193 -4.8975 -4.8975 -4.8562 -4.8562 -4.8368 -4.8368 -0.1956 -0.1956 1.7399 1.7399 2.0239 2.0239 2.1398 2.1398 8.4465 8.4465 9.6999 9.6999 10.2036 10.2036 10.6375 10.6375 k = 0.3854-0.2225 0.3147 ( 2894 PWs) bands (ev): -9.6434 -9.6434 -7.0663 -7.0663 -7.0162 -7.0162 -4.8975 -4.8975 -4.8551 -4.8551 -4.8321 -4.8321 -0.1548 -0.1548 1.7154 1.7154 1.9218 1.9218 2.1269 2.1269 8.5336 8.5336 9.7273 9.7273 10.1745 10.1745 10.6552 10.6552 k = 0.3958-0.2285 0.3232 ( 2886 PWs) bands (ev): -9.6418 -9.6418 -7.0661 -7.0661 -7.0132 -7.0132 -4.8975 -4.8975 -4.8540 -4.8540 -4.8274 -4.8274 -0.1108 -0.1108 1.6772 1.6772 1.8359 1.8359 2.1148 2.1148 8.6159 8.6159 9.7563 9.7563 10.1478 10.1478 10.6725 10.6725 k = 0.4062-0.2345 0.3317 ( 2874 PWs) bands (ev): -9.6403 -9.6403 -7.0660 -7.0660 -7.0105 -7.0105 -4.8976 -4.8976 -4.8529 -4.8529 -4.8230 -4.8230 -0.0638 -0.0638 1.6123 1.6123 1.7797 1.7797 2.1038 2.1038 8.6924 8.6924 9.7864 9.7864 10.1237 10.1237 10.6892 10.6892 k = 0.4167-0.2406 0.3402 ( 2870 PWs) bands (ev): -9.6390 -9.6390 -7.0658 -7.0658 -7.0079 -7.0079 -4.8976 -4.8976 -4.8520 -4.8520 -4.8189 -4.8189 -0.0142 -0.0142 1.5256 1.5256 1.7493 1.7493 2.0937 2.0937 8.7621 8.7621 9.8173 9.8173 10.1021 10.1021 10.7049 10.7049 k = 0.4271-0.2466 0.3487 ( 2890 PWs) bands (ev): -9.6379 -9.6379 -7.0658 -7.0658 -7.0056 -7.0056 -4.8977 -4.8977 -4.8513 -4.8513 -4.8152 -4.8152 0.0377 0.0377 1.4313 1.4313 1.7311 1.7311 2.0848 2.0848 8.8242 8.8242 9.8480 9.8480 10.0830 10.0830 10.7193 10.7193 k = 0.4375-0.2526 0.3572 ( 2890 PWs) bands (ev): -9.6370 -9.6370 -7.0657 -7.0657 -7.0036 -7.0036 -4.8977 -4.8977 -4.8506 -4.8506 -4.8118 -4.8118 0.0911 0.0911 1.3374 1.3374 1.7185 1.7185 2.0769 2.0769 8.8783 8.8783 9.8779 9.8779 10.0665 10.0665 10.7324 10.7324 k = 0.4479-0.2586 0.3657 ( 2898 PWs) bands (ev): -9.6362 -9.6362 -7.0656 -7.0656 -7.0018 -7.0018 -4.8977 -4.8977 -4.8500 -4.8500 -4.8089 -4.8089 0.1450 0.1450 1.2475 1.2475 1.7090 1.7090 2.0702 2.0702 8.9240 8.9240 9.9057 9.9057 10.0525 10.0525 10.7439 10.7439 k = 0.4583-0.2646 0.3742 ( 2898 PWs) bands (ev): -9.6356 -9.6356 -7.0655 -7.0655 -7.0004 -7.0004 -4.8978 -4.8978 -4.8495 -4.8495 -4.8065 -4.8065 0.1977 0.1977 1.1645 1.1645 1.7017 1.7017 2.0647 2.0647 8.9612 8.9612 9.9306 9.9306 10.0411 10.0411 10.7535 10.7535 k = 0.4688-0.2706 0.3827 ( 2894 PWs) bands (ev): -9.6352 -9.6352 -7.0655 -7.0655 -6.9992 -6.9992 -4.8978 -4.8978 -4.8491 -4.8491 -4.8045 -4.8045 0.2466 0.2466 1.0915 1.0915 1.6963 1.6963 2.0604 2.0604 8.9900 8.9900 9.9512 9.9512 10.0322 10.0322 10.7612 10.7612 k = 0.4792-0.2766 0.3912 ( 2890 PWs) bands (ev): -9.6348 -9.6348 -7.0654 -7.0654 -6.9983 -6.9983 -4.8978 -4.8978 -4.8488 -4.8488 -4.8031 -4.8031 0.2879 0.2879 1.0328 1.0328 1.6926 1.6926 2.0573 2.0573 9.0105 9.0105 9.9668 9.9668 10.0258 10.0258 10.7668 10.7668 k = 0.4896-0.2827 0.3997 ( 2882 PWs) bands (ev): -9.6346 -9.6346 -7.0654 -7.0654 -6.9978 -6.9978 -4.8978 -4.8978 -4.8486 -4.8486 -4.8022 -4.8022 0.3164 0.3164 0.9939 0.9939 1.6903 1.6903 2.0554 2.0554 9.0227 9.0227 9.9765 9.9765 10.0220 10.0220 10.7702 10.7702 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -9.6346 -9.6346 -7.0654 -7.0654 -6.9976 -6.9976 -4.8978 -4.8978 -4.8485 -4.8485 -4.8019 -4.8019 0.3267 0.3267 0.9801 0.9801 1.6896 1.6896 2.0548 2.0548 9.0268 9.0268 9.9797 9.9797 10.0207 10.0207 10.7713 10.7713 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -9.6346 -9.6346 -7.0654 -7.0654 -6.9976 -6.9976 -4.8978 -4.8978 -4.8485 -4.8485 -4.8019 -4.8019 0.3267 0.3267 0.9801 0.9801 1.6896 1.6896 2.0548 2.0548 9.0268 9.0268 9.9797 9.9797 10.0207 10.0207 10.7713 10.7713 k = 0.5000-0.2766 0.4168 ( 2884 PWs) bands (ev): -9.6345 -9.6345 -7.0654 -7.0654 -6.9977 -6.9977 -4.8978 -4.8978 -4.8486 -4.8486 -4.8020 -4.8020 0.3225 0.3225 0.9810 0.9810 1.6929 1.6929 2.0576 2.0576 9.0231 9.0231 9.9486 9.9486 10.0492 10.0492 10.7703 10.7703 k = 0.5000-0.2646 0.4253 ( 2884 PWs) bands (ev): -9.6342 -9.6342 -7.0654 -7.0654 -6.9979 -6.9979 -4.8978 -4.8978 -4.8488 -4.8488 -4.8023 -4.8023 0.3101 0.3101 0.9838 0.9838 1.7019 1.7019 2.0666 2.0666 9.0122 9.0122 9.9033 9.9033 10.0850 10.0850 10.7689 10.7689 k = 0.5000-0.2526 0.4338 ( 2892 PWs) bands (ev): -9.6338 -9.6338 -7.0655 -7.0655 -6.9983 -6.9983 -4.8978 -4.8978 -4.8492 -4.8492 -4.8028 -4.8028 0.2905 0.2905 0.9884 0.9884 1.7148 1.7148 2.0829 2.0829 8.9939 8.9939 9.8584 9.8584 10.1095 10.1095 10.7724 10.7724 k = 0.5000-0.2406 0.4423 ( 2896 PWs) bands (ev): -9.6331 -9.6331 -7.0656 -7.0656 -6.9988 -6.9988 -4.8979 -4.8979 -4.8497 -4.8497 -4.8035 -4.8035 0.2646 0.2646 0.9947 0.9947 1.7288 1.7288 2.1080 2.1080 8.9685 8.9685 9.8157 9.8157 10.1157 10.1157 10.7876 10.7876 k = 0.5000-0.2285 0.4508 ( 2898 PWs) bands (ev): -9.6324 -9.6324 -7.0657 -7.0657 -6.9994 -6.9994 -4.8979 -4.8979 -4.8503 -4.8503 -4.8043 -4.8043 0.2338 0.2338 1.0027 1.0027 1.7411 1.7411 2.1434 2.1434 8.9360 8.9360 9.7760 9.7760 10.0994 10.0994 10.8203 10.8203 k = 0.5000-0.2165 0.4593 ( 2894 PWs) bands (ev): -9.6315 -9.6315 -7.0657 -7.0657 -7.0001 -7.0001 -4.8980 -4.8980 -4.8511 -4.8511 -4.8053 -4.8053 0.1995 0.1995 1.0123 1.0123 1.7494 1.7494 2.1897 2.1897 8.8964 8.8964 9.7395 9.7395 10.0610 10.0610 10.8722 10.8722 k = 0.5000-0.2045 0.4678 ( 2898 PWs) bands (ev): -9.6304 -9.6304 -7.0659 -7.0659 -7.0010 -7.0010 -4.8980 -4.8980 -4.8520 -4.8520 -4.8064 -4.8064 0.1628 0.1628 1.0235 1.0235 1.7529 1.7529 2.2467 2.2467 8.8498 8.8498 9.7060 9.7060 10.0048 10.0048 10.9414 10.9414 k = 0.5000-0.1925 0.4763 ( 2896 PWs) bands (ev): -9.6292 -9.6292 -7.0660 -7.0660 -7.0019 -7.0019 -4.8981 -4.8981 -4.8530 -4.8530 -4.8075 -4.8075 0.1248 0.1248 1.0362 1.0362 1.7514 1.7514 2.3129 2.3129 8.7962 8.7962 9.6752 9.6752 9.9368 9.9368 11.0248 11.0248 k = 0.5000-0.1804 0.4848 ( 2888 PWs) bands (ev): -9.6280 -9.6280 -7.0662 -7.0662 -7.0029 -7.0029 -4.8981 -4.8981 -4.8542 -4.8542 -4.8086 -4.8086 0.0864 0.0864 1.0504 1.0504 1.7455 1.7455 2.3867 2.3867 8.7357 8.7357 9.6468 9.6468 9.8625 9.8625 11.1196 11.1196 k = 0.5000-0.1684 0.4933 ( 2888 PWs) bands (ev): -9.6267 -9.6267 -7.0663 -7.0663 -7.0039 -7.0039 -4.8981 -4.8981 -4.8555 -4.8555 -4.8097 -4.8097 0.0483 0.0483 1.0660 1.0660 1.7358 1.7358 2.4662 2.4662 8.6683 8.6683 9.6203 9.6203 9.7868 9.7868 11.2234 11.2234 k = 0.5000-0.1564 0.5018 ( 2892 PWs) bands (ev): -9.6253 -9.6253 -7.0665 -7.0665 -7.0050 -7.0050 -4.8982 -4.8982 -4.8570 -4.8570 -4.8109 -4.8109 0.0112 0.0112 1.0829 1.0829 1.7229 1.7229 2.5498 2.5498 8.5945 8.5945 9.5948 9.5948 9.7137 9.7137 11.3347 11.3347 k = 0.5000-0.1443 0.5103 ( 2894 PWs) bands (ev): -9.6239 -9.6239 -7.0667 -7.0667 -7.0061 -7.0061 -4.8982 -4.8982 -4.8586 -4.8586 -4.8120 -4.8120 -0.0245 -0.0245 1.1012 1.1012 1.7074 1.7074 2.6358 2.6358 8.5150 8.5150 9.5682 9.5682 9.6477 9.6477 11.4524 11.4524 k = 0.5000-0.1323 0.5188 ( 2888 PWs) bands (ev): -9.6225 -9.6225 -7.0669 -7.0669 -7.0072 -7.0072 -4.8982 -4.8982 -4.8602 -4.8602 -4.8129 -4.8129 -0.0583 -0.0583 1.1206 1.1206 1.6896 1.6896 2.7229 2.7229 8.4308 8.4308 9.5356 9.5356 9.5953 9.5953 11.5758 11.5758 k = 0.5000-0.1203 0.5273 ( 2892 PWs) bands (ev): -9.6211 -9.6211 -7.0671 -7.0671 -7.0083 -7.0083 -4.8982 -4.8982 -4.8620 -4.8620 -4.8139 -4.8139 -0.0900 -0.0900 1.1411 1.1411 1.6700 1.6700 2.8095 2.8095 8.3434 8.3434 9.4928 9.4928 9.5614 9.5614 11.7041 11.7041 k = 0.5000-0.1083 0.5358 ( 2892 PWs) bands (ev): -9.6198 -9.6198 -7.0673 -7.0673 -7.0093 -7.0093 -4.8982 -4.8982 -4.8637 -4.8637 -4.8147 -4.8147 -0.1192 -0.1192 1.1627 1.1627 1.6488 1.6488 2.8944 2.8944 8.2547 8.2547 9.4472 9.4472 9.5389 9.5389 11.8370 11.8370 k = 0.5000-0.0962 0.5443 ( 2888 PWs) bands (ev): -9.6185 -9.6185 -7.0675 -7.0675 -7.0103 -7.0103 -4.8981 -4.8981 -4.8654 -4.8654 -4.8154 -4.8154 -0.1457 -0.1457 1.1852 1.1852 1.6264 1.6264 2.9760 2.9760 8.1668 8.1668 9.4052 9.4052 9.5215 9.5215 11.9739 11.9739 k = 0.5000-0.0842 0.5528 ( 2892 PWs) bands (ev): -9.6173 -9.6173 -7.0677 -7.0677 -7.0112 -7.0112 -4.8980 -4.8980 -4.8671 -4.8671 -4.8161 -4.8161 -0.1695 -0.1695 1.2084 1.2084 1.6029 1.6029 3.0529 3.0529 8.0820 8.0820 9.3685 9.3685 9.5069 9.5069 12.1145 12.1145 k = 0.5000-0.0722 0.5613 ( 2892 PWs) bands (ev): -9.6163 -9.6163 -7.0679 -7.0679 -7.0120 -7.0120 -4.8980 -4.8980 -4.8686 -4.8686 -4.8166 -4.8166 -0.1903 -0.1903 1.2321 1.2321 1.5788 1.5788 3.1237 3.1237 8.0026 8.0026 9.3376 9.3376 9.4946 9.4946 12.2584 12.2584 k = 0.5000-0.0601 0.5698 ( 2892 PWs) bands (ev): -9.6153 -9.6153 -7.0681 -7.0681 -7.0127 -7.0127 -4.8979 -4.8979 -4.8700 -4.8700 -4.8171 -4.8171 -0.2081 -0.2081 1.2562 1.2562 1.5543 1.5543 3.1869 3.1869 7.9309 7.9309 9.3121 9.3121 9.4841 9.4841 12.4050 12.4050 k = 0.5000-0.0481 0.5784 ( 2880 PWs) bands (ev): -9.6145 -9.6145 -7.0682 -7.0682 -7.0133 -7.0133 -4.8977 -4.8977 -4.8712 -4.8712 -4.8174 -4.8174 -0.2227 -0.2227 1.2801 1.2801 1.5300 1.5300 3.2411 3.2411 7.8688 7.8688 9.2918 9.2918 9.4756 9.4756 12.5535 12.5535 k = 0.5000-0.0361 0.5869 ( 2888 PWs) bands (ev): -9.6139 -9.6139 -7.0683 -7.0683 -7.0138 -7.0138 -4.8977 -4.8977 -4.8722 -4.8722 -4.8177 -4.8177 -0.2341 -0.2341 1.3032 1.3032 1.5065 1.5065 3.2848 3.2848 7.8184 7.8184 9.2763 9.2763 9.4689 9.4689 12.7022 12.7022 k = 0.5000-0.0241 0.5954 ( 2892 PWs) bands (ev): -9.6135 -9.6135 -7.0684 -7.0684 -7.0141 -7.0141 -4.8976 -4.8976 -4.8730 -4.8730 -4.8179 -4.8179 -0.2423 -0.2423 1.3242 1.3242 1.4852 1.4852 3.3170 3.3170 7.7811 7.7811 9.2655 9.2655 9.4641 9.4641 12.8472 12.8472 k = 0.5000-0.0120 0.6039 ( 2872 PWs) bands (ev): -9.6132 -9.6132 -7.0684 -7.0684 -7.0143 -7.0143 -4.8975 -4.8975 -4.8733 -4.8733 -4.8180 -4.8180 -0.2473 -0.2473 1.3402 1.3402 1.4690 1.4690 3.3367 3.3367 7.7583 7.7583 9.2591 9.2591 9.4613 9.4613 12.9755 12.9755 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8735 -4.8735 -4.8180 -4.8180 -0.2489 -0.2489 1.3466 1.3466 1.4625 1.4625 3.3434 3.3434 7.7506 7.7506 9.2570 9.2570 9.4603 9.4603 13.0384 13.0384 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8735 -4.8735 -4.8180 -4.8180 -0.2489 -0.2489 1.3466 1.3466 1.4625 1.4625 3.3434 3.3434 7.7506 7.7506 9.2570 9.2570 9.4603 9.4603 13.0384 13.0384 k = 0.4926 0.0127 0.6124 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8734 -4.8734 -4.8181 -4.8181 -0.2497 -0.2497 1.3445 1.3445 1.4680 1.4680 3.3403 3.3403 7.7529 7.7529 9.2561 9.2561 9.4614 9.4614 13.0043 13.0043 k = 0.4853 0.0255 0.6124 ( 2890 PWs) bands (ev): -9.6132 -9.6132 -7.0685 -7.0685 -7.0145 -7.0145 -4.8977 -4.8977 -4.8733 -4.8733 -4.8184 -4.8184 -0.2521 -0.2521 1.3378 1.3378 1.4847 1.4847 3.3311 3.3311 7.7597 7.7597 9.2535 9.2535 9.4647 9.4647 12.9237 12.9237 k = 0.4779 0.0382 0.6124 ( 2888 PWs) bands (ev): -9.6134 -9.6134 -7.0684 -7.0684 -7.0146 -7.0146 -4.8978 -4.8978 -4.8729 -4.8729 -4.8187 -4.8187 -0.2558 -0.2558 1.3278 1.3278 1.5111 1.5111 3.3159 3.3159 7.7707 7.7707 9.2495 9.2495 9.4704 9.4704 12.8235 12.8235 k = 0.4706 0.0509 0.6124 ( 2886 PWs) bands (ev): -9.6136 -9.6136 -7.0684 -7.0684 -7.0147 -7.0147 -4.8980 -4.8980 -4.8724 -4.8724 -4.8192 -4.8192 -0.2607 -0.2607 1.3160 1.3160 1.5452 1.5452 3.2947 3.2947 7.7857 7.7857 9.2444 9.2444 9.4785 9.4785 12.7153 12.7153 k = 0.4632 0.0637 0.6124 ( 2889 PWs) bands (ev): -9.6138 -9.6138 -7.0684 -7.0684 -7.0149 -7.0149 -4.8983 -4.8983 -4.8718 -4.8718 -4.8198 -4.8198 -0.2664 -0.2664 1.3035 1.3035 1.5854 1.5854 3.2678 3.2678 7.8040 7.8040 9.2384 9.2384 9.4888 9.4888 12.6038 12.6038 k = 0.4559 0.0764 0.6124 ( 2888 PWs) bands (ev): -9.6141 -9.6141 -7.0683 -7.0683 -7.0151 -7.0151 -4.8986 -4.8986 -4.8710 -4.8710 -4.8204 -4.8204 -0.2727 -0.2727 1.2911 1.2911 1.6306 1.6306 3.2356 3.2356 7.8251 7.8251 9.2320 9.2320 9.5011 9.5011 12.4918 12.4918 k = 0.4485 0.0891 0.6124 ( 2888 PWs) bands (ev): -9.6144 -9.6144 -7.0683 -7.0683 -7.0153 -7.0153 -4.8990 -4.8990 -4.8702 -4.8702 -4.8212 -4.8212 -0.2794 -0.2794 1.2793 1.2793 1.6797 1.6797 3.1987 3.1987 7.8482 7.8482 9.2256 9.2256 9.5154 9.5154 12.3811 12.3811 k = 0.4412 0.1019 0.6124 ( 2896 PWs) bands (ev): -9.6147 -9.6147 -7.0683 -7.0683 -7.0155 -7.0155 -4.8994 -4.8994 -4.8693 -4.8693 -4.8220 -4.8220 -0.2862 -0.2862 1.2681 1.2681 1.7319 1.7319 3.1576 3.1576 7.8724 7.8724 9.2193 9.2193 9.5313 9.5313 12.2733 12.2733 k = 0.4338 0.1146 0.6124 ( 2894 PWs) bands (ev): -9.6149 -9.6149 -7.0682 -7.0682 -7.0157 -7.0157 -4.8997 -4.8997 -4.8684 -4.8684 -4.8228 -4.8228 -0.2929 -0.2929 1.2579 1.2579 1.7861 1.7861 3.1132 3.1132 7.8970 7.8970 9.2136 9.2136 9.5485 9.5485 12.1699 12.1699 k = 0.4265 0.1274 0.6124 ( 2887 PWs) bands (ev): -9.6152 -9.6152 -7.0681 -7.0681 -7.0159 -7.0159 -4.9000 -4.9000 -4.8674 -4.8674 -4.8237 -4.8237 -0.2993 -0.2993 1.2487 1.2487 1.8414 1.8414 3.0664 3.0664 7.9211 7.9211 9.2085 9.2085 9.5666 9.5666 12.0726 12.0726 k = 0.4191 0.1401 0.6124 ( 2889 PWs) bands (ev): -9.6155 -9.6155 -7.0681 -7.0681 -7.0161 -7.0161 -4.9004 -4.9004 -4.8665 -4.8665 -4.8245 -4.8245 -0.3052 -0.3052 1.2406 1.2406 1.8967 1.8967 3.0185 3.0185 7.9438 7.9438 9.2041 9.2041 9.5850 9.5850 11.9831 11.9831 k = 0.4118 0.1528 0.6124 ( 2887 PWs) bands (ev): -9.6157 -9.6157 -7.0681 -7.0681 -7.0162 -7.0162 -4.9007 -4.9007 -4.8656 -4.8656 -4.8253 -4.8253 -0.3104 -0.3104 1.2337 1.2337 1.9503 1.9503 2.9709 2.9709 7.9644 7.9644 9.2004 9.2004 9.6030 9.6030 11.9030 11.9030 k = 0.4044 0.1656 0.6124 ( 2885 PWs) bands (ev): -9.6159 -9.6159 -7.0680 -7.0680 -7.0164 -7.0164 -4.9009 -4.9009 -4.8648 -4.8648 -4.8260 -4.8260 -0.3149 -0.3149 1.2279 1.2279 2.0004 2.0004 2.9256 2.9256 7.9822 7.9822 9.1976 9.1976 9.6197 9.6197 11.8342 11.8342 k = 0.3971 0.1783 0.6124 ( 2883 PWs) bands (ev): -9.6160 -9.6160 -7.0680 -7.0680 -7.0165 -7.0165 -4.9011 -4.9011 -4.8641 -4.8641 -4.8266 -4.8266 -0.3185 -0.3185 1.2235 1.2235 2.0446 2.0446 2.8850 2.8850 7.9966 7.9966 9.1954 9.1954 9.6342 9.6342 11.7784 11.7784 k = 0.3897 0.1910 0.6124 ( 2882 PWs) bands (ev): -9.6161 -9.6161 -7.0680 -7.0680 -7.0165 -7.0165 -4.9013 -4.9013 -4.8636 -4.8636 -4.8270 -4.8270 -0.3211 -0.3211 1.2202 1.2202 2.0800 2.0800 2.8523 2.8523 8.0072 8.0072 9.1940 9.1940 9.6454 9.6454 11.7372 11.7372 k = 0.3824 0.2038 0.6124 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9013 -4.9013 -4.8633 -4.8633 -4.8273 -4.8273 -0.3227 -0.3227 1.2183 1.2183 2.1031 2.1031 2.8307 2.8307 8.0137 8.0137 9.1931 9.1931 9.6525 9.6525 11.7119 11.7119 k = 0.3750 0.2165 0.6124 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.3750 0.2165 0.6124 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.3676 0.2123 0.6004 ( 2886 PWs) bands (ev): -9.6150 -9.6150 -7.0682 -7.0682 -7.0186 -7.0186 -4.9020 -4.9020 -4.8645 -4.8645 -4.8299 -4.8299 -0.3669 -0.3669 1.2441 1.2441 2.1430 2.1430 2.8965 2.8965 7.9175 7.9175 9.1394 9.1394 9.6079 9.6079 11.8331 11.8331 k = 0.3603 0.2080 0.5884 ( 2886 PWs) bands (ev): -9.6139 -9.6139 -7.0685 -7.0685 -7.0207 -7.0207 -4.9028 -4.9028 -4.8657 -4.8657 -4.8325 -4.8325 -0.4088 -0.4088 1.2715 1.2715 2.1751 2.1751 2.9700 2.9700 7.8192 7.8192 9.0840 9.0840 9.5653 9.5653 11.9690 11.9690 k = 0.3529 0.2038 0.5764 ( 2884 PWs) bands (ev): -9.6129 -9.6129 -7.0688 -7.0688 -7.0228 -7.0228 -4.9035 -4.9035 -4.8669 -4.8669 -4.8351 -4.8351 -0.4487 -0.4487 1.2999 1.2999 2.2074 2.2074 3.0434 3.0434 7.7218 7.7218 9.0271 9.0271 9.5272 9.5272 12.1108 12.1108 k = 0.3456 0.1995 0.5643 ( 2888 PWs) bands (ev): -9.6121 -9.6121 -7.0691 -7.0691 -7.0250 -7.0250 -4.9044 -4.9044 -4.8681 -4.8681 -4.8377 -4.8377 -0.4866 -0.4866 1.3292 1.3292 2.2398 2.2398 3.1163 3.1163 7.6258 7.6258 8.9696 8.9696 9.4934 9.4934 12.2584 12.2584 k = 0.3382 0.1953 0.5523 ( 2894 PWs) bands (ev): -9.6116 -9.6116 -7.0694 -7.0694 -7.0271 -7.0271 -4.9053 -4.9053 -4.8693 -4.8693 -4.8403 -4.8403 -0.5222 -0.5222 1.3593 1.3593 2.2720 2.2720 3.1882 3.1882 7.5318 7.5318 8.9123 8.9123 9.4635 9.4635 12.4115 12.4115 k = 0.3309 0.1910 0.5403 ( 2894 PWs) bands (ev): -9.6113 -9.6113 -7.0698 -7.0698 -7.0293 -7.0293 -4.9063 -4.9063 -4.8704 -4.8704 -4.8428 -4.8428 -0.5555 -0.5555 1.3902 1.3902 2.3041 2.3041 3.2589 3.2589 7.4405 7.4405 8.8558 8.8558 9.4374 9.4374 12.5698 12.5698 k = 0.3235 0.1868 0.5283 ( 2902 PWs) bands (ev): -9.6112 -9.6112 -7.0701 -7.0701 -7.0315 -7.0315 -4.9073 -4.9073 -4.8715 -4.8715 -4.8453 -4.8453 -0.5863 -0.5863 1.4216 1.4216 2.3358 2.3358 3.3279 3.3279 7.3525 7.3525 8.8011 8.8011 9.4148 9.4148 12.7331 12.7331 k = 0.3162 0.1825 0.5163 ( 2894 PWs) bands (ev): -9.6114 -9.6114 -7.0704 -7.0704 -7.0337 -7.0337 -4.9083 -4.9083 -4.8726 -4.8726 -4.8477 -4.8477 -0.6146 -0.6146 1.4537 1.4537 2.3669 2.3669 3.3947 3.3947 7.2685 7.2685 8.7487 8.7487 9.3953 9.3953 12.9010 12.9010 k = 0.3088 0.1783 0.5043 ( 2890 PWs) bands (ev): -9.6120 -9.6120 -7.0707 -7.0707 -7.0358 -7.0358 -4.9092 -4.9092 -4.8737 -4.8737 -4.8500 -4.8500 -0.6403 -0.6403 1.4862 1.4862 2.3973 2.3973 3.4588 3.4588 7.1891 7.1891 8.6993 8.6993 9.3791 9.3791 13.0728 13.0728 k = 0.3015 0.1741 0.4923 ( 2900 PWs) bands (ev): -9.6128 -9.6128 -7.0710 -7.0710 -7.0379 -7.0379 -4.9102 -4.9102 -4.8748 -4.8748 -4.8523 -4.8523 -0.6634 -0.6634 1.5191 1.5191 2.4268 2.4268 3.5197 3.5197 7.1150 7.1150 8.6534 8.6534 9.3657 9.3657 13.2476 13.2476 k = 0.2941 0.1698 0.4803 ( 2904 PWs) bands (ev): -9.6140 -9.6140 -7.0713 -7.0713 -7.0400 -7.0400 -4.9112 -4.9112 -4.8759 -4.8759 -4.8544 -4.8544 -0.6838 -0.6838 1.5522 1.5522 2.4552 2.4552 3.5768 3.5768 7.0470 7.0470 8.6116 8.6116 9.3554 9.3554 13.4235 13.4235 k = 0.2868 0.1656 0.4683 ( 2900 PWs) bands (ev): -9.6155 -9.6155 -7.0716 -7.0716 -7.0420 -7.0420 -4.9121 -4.9121 -4.8770 -4.8770 -4.8565 -4.8565 -0.7014 -0.7014 1.5855 1.5855 2.4824 2.4824 3.6294 3.6294 6.9858 6.9858 8.5743 8.5743 9.3480 9.3480 13.5959 13.5959 k = 0.2794 0.1613 0.4563 ( 2898 PWs) bands (ev): -9.6174 -9.6174 -7.0719 -7.0719 -7.0440 -7.0440 -4.9129 -4.9129 -4.8780 -4.8780 -4.8584 -4.8584 -0.7162 -0.7162 1.6189 1.6189 2.5081 2.5081 3.6769 3.6769 6.9321 6.9321 8.5419 8.5419 9.3436 9.3436 13.7496 13.7496 k = 0.2721 0.1571 0.4443 ( 2890 PWs) bands (ev): -9.6196 -9.6196 -7.0721 -7.0721 -7.0459 -7.0459 -4.9136 -4.9136 -4.8791 -4.8791 -4.8602 -4.8602 -0.7283 -0.7283 1.6523 1.6523 2.5323 2.5323 3.7187 3.7187 6.8867 6.8867 8.5148 8.5148 9.3422 9.3422 13.8333 13.8333 k = 0.2647 0.1528 0.4323 ( 2894 PWs) bands (ev): -9.6222 -9.6222 -7.0724 -7.0724 -7.0478 -7.0478 -4.9143 -4.9143 -4.8803 -4.8803 -4.8620 -4.8620 -0.7375 -0.7375 1.6855 1.6855 2.5548 2.5548 3.7540 3.7540 6.8504 6.8504 8.4932 8.4932 9.3439 9.3439 13.8083 13.8083 k = 0.2574 0.1486 0.4203 ( 2894 PWs) bands (ev): -9.6251 -9.6251 -7.0727 -7.0727 -7.0496 -7.0496 -4.9148 -4.9148 -4.8814 -4.8814 -4.8636 -4.8636 -0.7439 -0.7439 1.7185 1.7185 2.5754 2.5754 3.7824 3.7824 6.8237 6.8237 8.4774 8.4774 9.3487 9.3487 13.7370 13.7370 k = 0.2500 0.1443 0.4082 ( 2894 PWs) bands (ev): -9.6284 -9.6284 -7.0729 -7.0729 -7.0513 -7.0513 -4.9153 -4.9153 -4.8825 -4.8825 -4.8652 -4.8652 -0.7475 -0.7475 1.7512 1.7512 2.5941 2.5941 3.8033 3.8033 6.8073 6.8073 8.4677 8.4677 9.3567 9.3567 13.6547 13.6547 k = 0.2426 0.1401 0.3962 ( 2884 PWs) bands (ev): -9.6320 -9.6320 -7.0731 -7.0731 -7.0529 -7.0529 -4.9156 -4.9156 -4.8835 -4.8835 -4.8667 -4.8667 -0.7483 -0.7483 1.7834 1.7834 2.6108 2.6108 3.8163 3.8163 6.8014 6.8014 8.4643 8.4643 9.3680 9.3680 13.5693 13.5693 k = 0.2353 0.1358 0.3842 ( 2884 PWs) bands (ev): -9.6360 -9.6360 -7.0733 -7.0733 -7.0545 -7.0545 -4.9158 -4.9158 -4.8846 -4.8846 -4.8681 -4.8681 -0.7463 -0.7463 1.8150 1.8150 2.6254 2.6254 3.8213 3.8213 6.8064 6.8064 8.4673 8.4673 9.3827 9.3827 13.4835 13.4835 k = 0.2279 0.1316 0.3722 ( 2884 PWs) bands (ev): -9.6403 -9.6403 -7.0735 -7.0735 -7.0560 -7.0560 -4.9159 -4.9159 -4.8856 -4.8856 -4.8695 -4.8695 -0.7416 -0.7416 1.8460 1.8460 2.6379 2.6379 3.8183 3.8183 6.8221 6.8221 8.4769 8.4769 9.4008 9.4008 13.3984 13.3984 k = 0.2206 0.1274 0.3602 ( 2890 PWs) bands (ev): -9.6449 -9.6449 -7.0737 -7.0737 -7.0574 -7.0574 -4.9159 -4.9159 -4.8866 -4.8866 -4.8709 -4.8709 -0.7342 -0.7342 1.8762 1.8762 2.6482 2.6482 3.8074 3.8074 6.8485 6.8485 8.4931 8.4931 9.4225 9.4225 13.3147 13.3147 k = 0.2132 0.1231 0.3482 ( 2892 PWs) bands (ev): -9.6498 -9.6498 -7.0739 -7.0739 -7.0587 -7.0587 -4.9158 -4.9158 -4.8876 -4.8876 -4.8721 -4.8721 -0.7240 -0.7240 1.9055 1.9055 2.6566 2.6566 3.7890 3.7890 6.8852 6.8852 8.5159 8.5159 9.4477 9.4477 13.2328 13.2328 k = 0.2059 0.1189 0.3362 ( 2880 PWs) bands (ev): -9.6549 -9.6549 -7.0740 -7.0740 -7.0599 -7.0599 -4.9155 -4.9155 -4.8884 -4.8884 -4.8734 -4.8734 -0.7113 -0.7113 1.9338 1.9338 2.6629 2.6629 3.7636 3.7636 6.9316 6.9316 8.5455 8.5455 9.4766 9.4766 13.1533 13.1533 k = 0.1985 0.1146 0.3242 ( 2878 PWs) bands (ev): -9.6603 -9.6603 -7.0741 -7.0741 -7.0611 -7.0611 -4.9151 -4.9151 -4.8893 -4.8893 -4.8746 -4.8746 -0.6961 -0.6961 1.9610 1.9610 2.6673 2.6673 3.7318 3.7318 6.9872 6.9872 8.5818 8.5818 9.5092 9.5092 13.0762 13.0762 k = 0.1912 0.1104 0.3122 ( 2874 PWs) bands (ev): -9.6659 -9.6659 -7.0741 -7.0741 -7.0621 -7.0621 -4.9146 -4.9146 -4.8900 -4.8900 -4.8758 -4.8758 -0.6784 -0.6784 1.9870 1.9870 2.6698 2.6698 3.6942 3.6942 7.0510 7.0510 8.6247 8.6247 9.5456 9.5456 13.0018 13.0018 k = 0.1838 0.1061 0.3002 ( 2874 PWs) bands (ev): -9.6717 -9.6717 -7.0742 -7.0742 -7.0631 -7.0631 -4.9140 -4.9140 -4.8907 -4.8907 -4.8770 -4.8770 -0.6583 -0.6583 2.0117 2.0117 2.6707 2.6707 3.6516 3.6516 7.1224 7.1224 8.6742 8.6742 9.5857 9.5857 12.9302 12.9302 k = 0.1765 0.1019 0.2882 ( 2870 PWs) bands (ev): -9.6776 -9.6776 -7.0742 -7.0742 -7.0640 -7.0640 -4.9132 -4.9132 -4.8914 -4.8914 -4.8781 -4.8781 -0.6359 -0.6359 2.0349 2.0349 2.6701 2.6701 3.6047 3.6047 7.2005 7.2005 8.7302 8.7302 9.6296 9.6296 12.8617 12.8617 k = 0.1691 0.0976 0.2762 ( 2878 PWs) bands (ev): -9.6837 -9.6837 -7.0743 -7.0743 -7.0649 -7.0649 -4.9124 -4.9124 -4.8920 -4.8920 -4.8793 -4.8793 -0.6114 -0.6114 2.0566 2.0566 2.6682 2.6682 3.5542 3.5542 7.2846 7.2846 8.7926 8.7926 9.6772 9.6772 12.7964 12.7964 k = 0.1618 0.0934 0.2642 ( 2870 PWs) bands (ev): -9.6898 -9.6898 -7.0742 -7.0742 -7.0657 -7.0657 -4.9115 -4.9115 -4.8925 -4.8925 -4.8804 -4.8804 -0.5848 -0.5848 2.0766 2.0766 2.6652 2.6652 3.5007 3.5007 7.3737 7.3737 8.8612 8.8612 9.7286 9.7286 12.7345 12.7345 k = 0.1544 0.0891 0.2522 ( 2862 PWs) bands (ev): -9.6960 -9.6960 -7.0742 -7.0742 -7.0664 -7.0664 -4.9105 -4.9105 -4.8930 -4.8930 -4.8815 -4.8815 -0.5563 -0.5563 2.0948 2.0948 2.6613 2.6613 3.4449 3.4449 7.4671 7.4671 8.9360 8.9360 9.7836 9.7836 12.6760 12.6760 k = 0.1471 0.0849 0.2401 ( 2866 PWs) bands (ev): -9.7022 -9.7022 -7.0742 -7.0742 -7.0671 -7.0671 -4.9095 -4.9095 -4.8934 -4.8934 -4.8827 -4.8827 -0.5261 -0.5261 2.1111 2.1111 2.6567 2.6567 3.3874 3.3874 7.5641 7.5641 9.0167 9.0167 9.8423 9.8423 12.6211 12.6211 k = 0.1397 0.0807 0.2281 ( 2864 PWs) bands (ev): -9.7084 -9.7084 -7.0741 -7.0741 -7.0677 -7.0677 -4.9084 -4.9084 -4.8938 -4.8938 -4.8837 -4.8837 -0.4943 -0.4943 2.1253 2.1253 2.6516 2.6516 3.3288 3.3288 7.6637 7.6637 9.1032 9.1032 9.9044 9.9044 12.5700 12.5700 k = 0.1324 0.0764 0.2161 ( 2860 PWs) bands (ev): -9.7146 -9.7146 -7.0740 -7.0740 -7.0683 -7.0683 -4.9073 -4.9073 -4.8941 -4.8941 -4.8847 -4.8847 -0.4610 -0.4610 2.1375 2.1375 2.6464 2.6464 3.2696 3.2696 7.7652 7.7652 9.1954 9.1954 9.9699 9.9699 12.5228 12.5228 k = 0.1250 0.0722 0.2041 ( 2862 PWs) bands (ev): -9.7206 -9.7206 -7.0739 -7.0739 -7.0688 -7.0688 -4.9062 -4.9062 -4.8944 -4.8944 -4.8858 -4.8858 -0.4266 -0.4266 2.1474 2.1474 2.6411 2.6411 3.2104 3.2104 7.8680 7.8680 9.2930 9.2930 10.0385 10.0385 12.4796 12.4796 k = 0.1176 0.0679 0.1921 ( 2862 PWs) bands (ev): -9.7265 -9.7265 -7.0738 -7.0738 -7.0693 -7.0693 -4.9050 -4.9050 -4.8947 -4.8947 -4.8867 -4.8867 -0.3912 -0.3912 2.1549 2.1549 2.6360 2.6360 3.1517 3.1517 7.9710 7.9710 9.3957 9.3957 10.1101 10.1101 12.4406 12.4406 k = 0.1103 0.0637 0.1801 ( 2858 PWs) bands (ev): -9.7323 -9.7323 -7.0737 -7.0737 -7.0697 -7.0697 -4.9038 -4.9038 -4.8949 -4.8949 -4.8876 -4.8876 -0.3551 -0.3551 2.1601 2.1601 2.6313 2.6313 3.0940 3.0940 8.0737 8.0737 9.5035 9.5035 10.1842 10.1842 12.4059 12.4059 k = 0.1029 0.0594 0.1681 ( 2858 PWs) bands (ev): -9.7378 -9.7378 -7.0736 -7.0736 -7.0701 -7.0701 -4.9027 -4.9027 -4.8951 -4.8951 -4.8885 -4.8885 -0.3185 -0.3185 2.1629 2.1629 2.6270 2.6270 3.0377 3.0377 8.1751 8.1751 9.6160 9.6160 10.2607 10.2607 12.3756 12.3756 k = 0.0956 0.0552 0.1561 ( 2862 PWs) bands (ev): -9.7432 -9.7432 -7.0735 -7.0735 -7.0704 -7.0704 -4.9016 -4.9016 -4.8953 -4.8953 -4.8893 -4.8893 -0.2818 -0.2818 2.1633 2.1633 2.6234 2.6234 2.9834 2.9834 8.2744 8.2744 9.7328 9.7328 10.3389 10.3389 12.3497 12.3497 k = 0.0882 0.0509 0.1441 ( 2856 PWs) bands (ev): -9.7482 -9.7482 -7.0734 -7.0734 -7.0707 -7.0707 -4.9004 -4.9004 -4.8956 -4.8956 -4.8900 -4.8900 -0.2452 -0.2452 2.1614 2.1614 2.6203 2.6203 2.9315 2.9315 8.3709 8.3709 9.8536 9.8536 10.4185 10.4185 12.3285 12.3285 k = 0.0809 0.0467 0.1321 ( 2852 PWs) bands (ev): -9.7530 -9.7530 -7.0732 -7.0732 -7.0710 -7.0710 -4.8994 -4.8994 -4.8957 -4.8957 -4.8906 -4.8906 -0.2092 -0.2092 2.1573 2.1573 2.6179 2.6179 2.8825 2.8825 8.4637 8.4637 9.9778 9.9778 10.4987 10.4987 12.3117 12.3117 k = 0.0735 0.0425 0.1201 ( 2852 PWs) bands (ev): -9.7575 -9.7575 -7.0731 -7.0731 -7.0713 -7.0713 -4.8984 -4.8984 -4.8960 -4.8960 -4.8911 -4.8911 -0.1742 -0.1742 2.1512 2.1512 2.6161 2.6161 2.8368 2.8368 8.5519 8.5519 10.1048 10.1048 10.5788 10.5788 12.2994 12.2994 k = 0.0662 0.0382 0.1081 ( 2860 PWs) bands (ev): -9.7616 -9.7616 -7.0730 -7.0730 -7.0715 -7.0715 -4.8975 -4.8975 -4.8962 -4.8962 -4.8916 -4.8916 -0.1404 -0.1404 2.1434 2.1434 2.6148 2.6148 2.7948 2.7948 8.6348 8.6348 10.2338 10.2338 10.6579 10.6579 12.2912 12.2912 k = 0.0588 0.0340 0.0961 ( 2852 PWs) bands (ev): -9.7654 -9.7654 -7.0729 -7.0729 -7.0717 -7.0717 -4.8967 -4.8967 -4.8963 -4.8963 -4.8920 -4.8920 -0.1085 -0.1085 2.1343 2.1343 2.6140 2.6140 2.7569 2.7569 8.7115 8.7115 10.3637 10.3637 10.7349 10.7349 12.2870 12.2870 k = 0.0515 0.0297 0.0841 ( 2846 PWs) bands (ev): -9.7687 -9.7687 -7.0728 -7.0728 -7.0718 -7.0718 -4.8968 -4.8968 -4.8957 -4.8957 -4.8923 -4.8923 -0.0787 -0.0787 2.1243 2.1243 2.6136 2.6136 2.7232 2.7232 8.7813 8.7813 10.4930 10.4930 10.8085 10.8085 12.2862 12.2862 k = 0.0441 0.0255 0.0720 ( 2846 PWs) bands (ev): -9.7717 -9.7717 -7.0727 -7.0727 -7.0720 -7.0720 -4.8970 -4.8970 -4.8950 -4.8950 -4.8925 -4.8925 -0.0517 -0.0517 2.1139 2.1139 2.6134 2.6134 2.6941 2.6941 8.8434 8.8434 10.6198 10.6198 10.8774 10.8774 12.2881 12.2881 k = 0.0368 0.0212 0.0600 ( 2845 PWs) bands (ev): -9.7742 -9.7742 -7.0726 -7.0726 -7.0721 -7.0721 -4.8972 -4.8972 -4.8944 -4.8944 -4.8927 -4.8927 -0.0279 -0.0279 2.1037 2.1037 2.6134 2.6134 2.6694 2.6694 8.8972 8.8972 10.7412 10.7412 10.9399 10.9399 12.2916 12.2917 k = 0.0294 0.0170 0.0480 ( 2857 PWs) bands (ev): -9.7763 -9.7763 -7.0726 -7.0726 -7.0722 -7.0722 -4.8974 -4.8974 -4.8940 -4.8940 -4.8929 -4.8929 -0.0076 -0.0076 2.0943 2.0943 2.6136 2.6136 2.6494 2.6494 8.9420 8.9420 10.8538 10.8538 10.9943 10.9943 12.2957 12.2957 k = 0.0221 0.0127 0.0360 ( 2873 PWs) bands (ev): -9.7780 -9.7780 -7.0726 -7.0726 -7.0724 -7.0724 -4.8976 -4.8976 -4.8936 -4.8936 -4.8930 -4.8930 0.0086 0.0086 2.0863 2.0863 2.6138 2.6138 2.6339 2.6339 8.9775 8.9775 10.9524 10.9524 11.0390 11.0390 12.2995 12.2995 k = 0.0147 0.0085 0.0240 ( 2881 PWs) bands (ev): -9.7792 -9.7792 -7.0726 -7.0726 -7.0725 -7.0725 -4.8978 -4.8978 -4.8934 -4.8934 -4.8931 -4.8931 0.0205 0.0205 2.0801 2.0801 2.6139 2.6139 2.6228 2.6228 9.0031 9.0031 11.0308 11.0308 11.0723 11.0723 12.3021 12.3021 k = 0.0074 0.0042 0.0120 ( 2891 PWs) bands (ev): -9.7799 -9.7799 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0277 0.0277 2.0762 2.0762 2.6140 2.6140 2.6163 2.6163 9.0186 9.0186 11.0819 11.0819 11.0928 11.0928 12.3036 12.3040 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -9.7801 -9.7801 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0301 0.0301 2.0749 2.0749 2.6141 2.6141 2.6141 2.6141 9.0238 9.0238 11.0998 11.0998 11.0998 11.0998 12.3040 12.3040 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -9.7801 -9.7801 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0301 0.0301 2.0749 2.0749 2.6141 2.6141 2.6141 2.6141 9.0238 9.0238 11.0998 11.0998 11.0998 11.0998 12.3040 12.3040 k = 0.0119 0.0069 0.0049 ( 2891 PWs) bands (ev): -9.7799 -9.7799 -7.0725 -7.0725 -7.0725 -7.0725 -4.8979 -4.8979 -4.8932 -4.8932 -4.8932 -4.8932 0.0277 0.0277 2.0762 2.0762 2.6143 2.6143 2.6160 2.6160 9.0187 9.0187 11.0827 11.0827 11.0924 11.0924 12.3045 12.3048 k = 0.0238 0.0137 0.0097 ( 2876 PWs) bands (ev): -9.7792 -9.7792 -7.0725 -7.0725 -7.0724 -7.0724 -4.8978 -4.8978 -4.8934 -4.8934 -4.8931 -4.8931 0.0206 0.0206 2.0801 2.0801 2.6148 2.6148 2.6218 2.6218 9.0035 9.0035 11.0338 11.0338 11.0707 11.0707 12.3052 12.3052 k = 0.0357 0.0206 0.0146 ( 2870 PWs) bands (ev): -9.7780 -9.7780 -7.0726 -7.0726 -7.0724 -7.0724 -4.8976 -4.8976 -4.8936 -4.8936 -4.8930 -4.8930 0.0089 0.0089 2.0863 2.0863 2.6158 2.6158 2.6314 2.6314 8.9784 8.9784 10.9582 10.9582 11.0356 11.0356 12.3045 12.3045 k = 0.0476 0.0275 0.0194 ( 2858 PWs) bands (ev): -9.7764 -9.7764 -7.0726 -7.0726 -7.0722 -7.0722 -4.8975 -4.8975 -4.8939 -4.8939 -4.8929 -4.8929 -0.0072 -0.0072 2.0946 2.0946 2.6171 2.6171 2.6449 2.6449 8.9438 8.9438 10.8626 10.8626 10.9887 10.9887 12.3006 12.3006 k = 0.0595 0.0344 0.0243 ( 2852 PWs) bands (ev): -9.7743 -9.7743 -7.0727 -7.0727 -7.0721 -7.0721 -4.8973 -4.8973 -4.8944 -4.8944 -4.8928 -4.8928 -0.0274 -0.0274 2.1047 2.1047 2.6188 2.6188 2.6624 2.6624 8.9002 8.9002 10.7528 10.7528 10.9317 10.9317 12.2921 12.2921 k = 0.0714 0.0412 0.0292 ( 2852 PWs) bands (ev): -9.7718 -9.7718 -7.0728 -7.0728 -7.0720 -7.0720 -4.8971 -4.8971 -4.8949 -4.8949 -4.8927 -4.8927 -0.0513 -0.0513 2.1163 2.1163 2.6209 2.6209 2.6839 2.6839 8.8482 8.8482 10.6335 10.6335 10.8663 10.8663 12.2788 12.2788 k = 0.0833 0.0481 0.0340 ( 2852 PWs) bands (ev): -9.7689 -9.7689 -7.0729 -7.0729 -7.0718 -7.0718 -4.8971 -4.8971 -4.8953 -4.8953 -4.8926 -4.8926 -0.0787 -0.0787 2.1289 2.1289 2.6233 2.6233 2.7093 2.7093 8.7883 8.7883 10.5085 10.5085 10.7941 10.7941 12.2619 12.2619 k = 0.0952 0.0550 0.0389 ( 2843 PWs) bands (ev): -9.7656 -9.7656 -7.0730 -7.0730 -7.0717 -7.0717 -4.8974 -4.8974 -4.8953 -4.8953 -4.8924 -4.8924 -0.1091 -0.1091 2.1422 2.1422 2.6261 2.6261 2.7386 2.7386 8.7214 8.7214 10.3803 10.3803 10.7165 10.7165 12.2426 12.2426 k = 0.1071 0.0619 0.0437 ( 2848 PWs) bands (ev): -9.7618 -9.7618 -7.0731 -7.0731 -7.0715 -7.0715 -4.8981 -4.8981 -4.8951 -4.8951 -4.8923 -4.8923 -0.1421 -0.1421 2.1560 2.1560 2.6292 2.6292 2.7716 2.7716 8.6480 8.6480 10.2509 10.2509 10.6349 10.6349 12.2226 12.2226 k = 0.1190 0.0687 0.0486 ( 2842 PWs) bands (ev): -9.7577 -9.7577 -7.0732 -7.0732 -7.0713 -7.0713 -4.8990 -4.8990 -4.8947 -4.8947 -4.8921 -4.8921 -0.1774 -0.1774 2.1699 2.1699 2.6326 2.6326 2.8083 2.8083 8.5688 8.5688 10.1216 10.1216 10.5502 10.5502 12.2031 12.2031 k = 0.1310 0.0756 0.0535 ( 2842 PWs) bands (ev): -9.7533 -9.7533 -7.0734 -7.0734 -7.0711 -7.0711 -4.9000 -4.9000 -4.8942 -4.8942 -4.8919 -4.8919 -0.2145 -0.2145 2.1838 2.1838 2.6363 2.6363 2.8484 2.8484 8.4846 8.4846 9.9936 9.9936 10.4635 10.4635 12.1851 12.1851 k = 0.1429 0.0825 0.0583 ( 2854 PWs) bands (ev): -9.7485 -9.7485 -7.0736 -7.0736 -7.0709 -7.0709 -4.9012 -4.9012 -4.8937 -4.8937 -4.8917 -4.8917 -0.2531 -0.2531 2.1976 2.1976 2.6404 2.6404 2.8916 2.8916 8.3960 8.3960 9.8677 9.8677 10.3754 10.3754 12.1695 12.1695 k = 0.1548 0.0894 0.0632 ( 2860 PWs) bands (ev): -9.7434 -9.7434 -7.0738 -7.0738 -7.0707 -7.0707 -4.9024 -4.9024 -4.8932 -4.8932 -4.8915 -4.8915 -0.2928 -0.2928 2.2112 2.2112 2.6447 2.6447 2.9377 2.9377 8.3036 8.3036 9.7443 9.7443 10.2868 10.2868 12.1568 12.1568 k = 0.1667 0.0962 0.0680 ( 2860 PWs) bands (ev): -9.7380 -9.7380 -7.0740 -7.0740 -7.0704 -7.0704 -4.9037 -4.9037 -4.8926 -4.8926 -4.8913 -4.8913 -0.3335 -0.3335 2.2246 2.2246 2.6493 2.6493 2.9863 2.9863 8.2080 8.2080 9.6239 9.6239 10.1980 10.1980 12.1477 12.1477 k = 0.1786 0.1031 0.0729 ( 2869 PWs) bands (ev): -9.7324 -9.7324 -7.0743 -7.0743 -7.0702 -7.0702 -4.9051 -4.9051 -4.8920 -4.8920 -4.8911 -4.8911 -0.3747 -0.3747 2.2376 2.2376 2.6541 2.6541 3.0372 3.0372 8.1099 8.1099 9.5070 9.5070 10.1097 10.1097 12.1425 12.1425 k = 0.1905 0.1100 0.0778 ( 2869 PWs) bands (ev): -9.7265 -9.7265 -7.0745 -7.0745 -7.0699 -7.0699 -4.9065 -4.9065 -4.8913 -4.8913 -4.8909 -4.8909 -0.4161 -0.4161 2.2504 2.2504 2.6591 2.6591 3.0900 3.0900 8.0097 8.0097 9.3936 9.3936 10.0222 10.0222 12.1414 12.1414 k = 0.2024 0.1168 0.0826 ( 2869 PWs) bands (ev): -9.7204 -9.7204 -7.0747 -7.0747 -7.0696 -7.0696 -4.9080 -4.9080 -4.8906 -4.8906 -4.8906 -4.8906 -0.4577 -0.4577 2.2629 2.2629 2.6644 2.6644 3.1445 3.1445 7.9080 7.9080 9.2840 9.2840 9.9360 9.9360 12.1448 12.1448 k = 0.2143 0.1237 0.0875 ( 2872 PWs) bands (ev): -9.7142 -9.7142 -7.0750 -7.0750 -7.0694 -7.0694 -4.9095 -4.9095 -4.8904 -4.8904 -4.8899 -4.8899 -0.4990 -0.4990 2.2751 2.2751 2.6698 2.6698 3.2003 3.2003 7.8053 7.8053 9.1783 9.1783 9.8512 9.8512 12.1528 12.1528 k = 0.2262 0.1306 0.0923 ( 2884 PWs) bands (ev): -9.7079 -9.7079 -7.0752 -7.0752 -7.0691 -7.0691 -4.9111 -4.9111 -4.8901 -4.8901 -4.8893 -4.8893 -0.5400 -0.5400 2.2871 2.2871 2.6754 2.6754 3.2573 3.2573 7.7021 7.7021 9.0765 9.0765 9.7683 9.7683 12.1654 12.1654 k = 0.2381 0.1375 0.0972 ( 2884 PWs) bands (ev): -9.7015 -9.7015 -7.0755 -7.0755 -7.0688 -7.0688 -4.9126 -4.9126 -4.8898 -4.8898 -4.8886 -4.8886 -0.5803 -0.5803 2.2988 2.2988 2.6810 2.6810 3.3152 3.3152 7.5988 7.5988 8.9788 8.9788 9.6875 9.6875 12.1828 12.1828 k = 0.2500 0.1443 0.1021 ( 2881 PWs) bands (ev): -9.6950 -9.6950 -7.0757 -7.0757 -7.0685 -7.0685 -4.9142 -4.9142 -4.8896 -4.8896 -4.8879 -4.8879 -0.6199 -0.6199 2.3102 2.3102 2.6868 2.6868 3.3736 3.3736 7.4958 7.4958 8.8852 8.8852 9.6089 9.6089 12.2051 12.2051 k = 0.2619 0.1512 0.1069 ( 2881 PWs) bands (ev): -9.6885 -9.6885 -7.0760 -7.0760 -7.0683 -7.0683 -4.9157 -4.9157 -4.8893 -4.8893 -4.8872 -4.8872 -0.6586 -0.6586 2.3214 2.3214 2.6926 2.6926 3.4325 3.4325 7.3935 7.3935 8.7956 8.7956 9.5328 9.5328 12.2322 12.2322 k = 0.2738 0.1581 0.1118 ( 2887 PWs) bands (ev): -9.6820 -9.6820 -7.0763 -7.0763 -7.0680 -7.0680 -4.9173 -4.9173 -4.8890 -4.8890 -4.8865 -4.8865 -0.6962 -0.6962 2.3324 2.3324 2.6985 2.6985 3.4916 3.4916 7.2923 7.2923 8.7101 8.7101 9.4594 9.4594 12.2640 12.2640 k = 0.2857 0.1650 0.1166 ( 2884 PWs) bands (ev): -9.6756 -9.6756 -7.0765 -7.0765 -7.0677 -7.0677 -4.9188 -4.9188 -4.8887 -4.8887 -4.8858 -4.8858 -0.7327 -0.7327 2.3430 2.3430 2.7043 2.7043 3.5507 3.5507 7.1925 7.1925 8.6288 8.6288 9.3889 9.3889 12.3007 12.3007 k = 0.2976 0.1718 0.1215 ( 2893 PWs) bands (ev): -9.6692 -9.6692 -7.0767 -7.0767 -7.0675 -7.0675 -4.9204 -4.9204 -4.8885 -4.8885 -4.8852 -4.8852 -0.7678 -0.7678 2.3534 2.3534 2.7102 2.7102 3.6096 3.6096 7.0944 7.0944 8.5516 8.5516 9.3213 9.3213 12.3419 12.3419 k = 0.3095 0.1787 0.1264 ( 2893 PWs) bands (ev): -9.6630 -9.6630 -7.0770 -7.0770 -7.0672 -7.0672 -4.9219 -4.9219 -4.8882 -4.8882 -4.8846 -4.8846 -0.8014 -0.8014 2.3634 2.3634 2.7159 2.7159 3.6680 3.6680 6.9985 6.9985 8.4786 8.4786 9.2569 9.2569 12.3877 12.3877 k = 0.3214 0.1856 0.1312 ( 2899 PWs) bands (ev): -9.6569 -9.6569 -7.0772 -7.0772 -7.0670 -7.0670 -4.9233 -4.9233 -4.8880 -4.8880 -4.8840 -4.8840 -0.8335 -0.8335 2.3730 2.3730 2.7215 2.7215 3.7258 3.7258 6.9050 6.9050 8.4097 8.4097 9.1958 9.1958 12.4378 12.4378 k = 0.3333 0.1925 0.1361 ( 2899 PWs) bands (ev): -9.6510 -9.6510 -7.0775 -7.0775 -7.0668 -7.0668 -4.9247 -4.9247 -4.8877 -4.8877 -4.8834 -4.8834 -0.8639 -0.8639 2.3823 2.3823 2.7270 2.7270 3.7828 3.7828 6.8142 6.8142 8.3451 8.3451 9.1381 9.1381 12.4920 12.4920 k = 0.3452 0.1993 0.1409 ( 2899 PWs) bands (ev): -9.6454 -9.6454 -7.0777 -7.0777 -7.0666 -7.0666 -4.9261 -4.9261 -4.8875 -4.8875 -4.8829 -4.8829 -0.8926 -0.8926 2.3912 2.3912 2.7323 2.7323 3.8387 3.8387 6.7265 6.7265 8.2847 8.2847 9.0838 9.0838 12.5501 12.5501 k = 0.3571 0.2062 0.1458 ( 2890 PWs) bands (ev): -9.6400 -9.6400 -7.0779 -7.0779 -7.0663 -7.0663 -4.9273 -4.9273 -4.8872 -4.8872 -4.8824 -4.8824 -0.9195 -0.9195 2.3995 2.3995 2.7373 2.7373 3.8933 3.8933 6.6422 6.6422 8.2286 8.2286 9.0332 9.0332 12.6115 12.6115 k = 0.3690 0.2131 0.1507 ( 2896 PWs) bands (ev): -9.6350 -9.6350 -7.0781 -7.0781 -7.0662 -7.0662 -4.9285 -4.9285 -4.8870 -4.8870 -4.8819 -4.8819 -0.9445 -0.9445 2.4074 2.4074 2.7421 2.7421 3.9461 3.9461 6.5617 6.5617 8.1768 8.1768 8.9862 8.9862 12.6760 12.6760 k = 0.3810 0.2199 0.1555 ( 2887 PWs) bands (ev): -9.6302 -9.6302 -7.0782 -7.0782 -7.0659 -7.0659 -4.9296 -4.9296 -4.8868 -4.8868 -4.8814 -4.8814 -0.9676 -0.9676 2.4148 2.4148 2.7467 2.7467 3.9970 3.9970 6.4854 6.4854 8.1294 8.1294 8.9431 8.9431 12.7429 12.7429 k = 0.3929 0.2268 0.1604 ( 2884 PWs) bands (ev): -9.6258 -9.6258 -7.0784 -7.0784 -7.0657 -7.0657 -4.9307 -4.9307 -4.8866 -4.8866 -4.8810 -4.8810 -0.9886 -0.9886 2.4216 2.4216 2.7509 2.7509 4.0456 4.0456 6.4137 6.4137 8.0863 8.0863 8.9038 8.9038 12.8114 12.8114 k = 0.4048 0.2337 0.1652 ( 2884 PWs) bands (ev): -9.6218 -9.6218 -7.0786 -7.0786 -7.0656 -7.0656 -4.9316 -4.9316 -4.8864 -4.8864 -4.8806 -4.8806 -1.0075 -1.0075 2.4278 2.4278 2.7547 2.7547 4.0913 4.0913 6.3471 6.3471 8.0476 8.0476 8.8684 8.8684 12.8806 12.8806 k = 0.4167 0.2406 0.1701 ( 2884 PWs) bands (ev): -9.6182 -9.6182 -7.0787 -7.0787 -7.0655 -7.0655 -4.9325 -4.9325 -4.8862 -4.8862 -4.8803 -4.8803 -1.0244 -1.0244 2.4333 2.4333 2.7582 2.7582 4.1337 4.1337 6.2862 6.2862 8.0134 8.0134 8.8371 8.8371 12.9495 12.9495 k = 0.4286 0.2474 0.1750 ( 2884 PWs) bands (ev): -9.6151 -9.6151 -7.0788 -7.0788 -7.0653 -7.0653 -4.9332 -4.9332 -4.8861 -4.8861 -4.8800 -4.8800 -1.0390 -1.0390 2.4382 2.4382 2.7613 2.7613 4.1722 4.1722 6.2315 6.2315 7.9837 7.9837 8.8098 8.8098 13.0164 13.0164 k = 0.4405 0.2543 0.1798 ( 2890 PWs) bands (ev): -9.6124 -9.6124 -7.0789 -7.0789 -7.0653 -7.0653 -4.9338 -4.9338 -4.8860 -4.8860 -4.8798 -4.8798 -1.0515 -1.0515 2.4424 2.4424 2.7639 2.7639 4.2063 4.2063 6.1837 6.1837 7.9585 7.9585 8.7866 8.7866 13.0797 13.0797 k = 0.4524 0.2612 0.1847 ( 2896 PWs) bands (ev): -9.6101 -9.6101 -7.0790 -7.0790 -7.0652 -7.0652 -4.9344 -4.9344 -4.8859 -4.8859 -4.8796 -4.8796 -1.0618 -1.0618 2.4459 2.4459 2.7661 2.7661 4.2353 4.2353 6.1434 6.1434 7.9378 7.9378 8.7676 8.7676 13.1369 13.1369 k = 0.4643 0.2681 0.1895 ( 2899 PWs) bands (ev): -9.6084 -9.6084 -7.0791 -7.0791 -7.0652 -7.0652 -4.9348 -4.9348 -4.8858 -4.8858 -4.8795 -4.8795 -1.0698 -1.0698 2.4486 2.4486 2.7678 2.7678 4.2587 4.2587 6.1113 6.1113 7.9217 7.9217 8.7528 8.7528 13.1857 13.1857 k = 0.4762 0.2749 0.1944 ( 2899 PWs) bands (ev): -9.6071 -9.6071 -7.0792 -7.0792 -7.0651 -7.0651 -4.9351 -4.9351 -4.8858 -4.8858 -4.8794 -4.8794 -1.0755 -1.0755 2.4505 2.4505 2.7690 2.7690 4.2759 4.2759 6.0878 6.0878 7.9102 7.9102 8.7422 8.7422 13.2233 13.2233 k = 0.4881 0.2818 0.1993 ( 2893 PWs) bands (ev): -9.6064 -9.6064 -7.0792 -7.0792 -7.0651 -7.0651 -4.9352 -4.9352 -4.8857 -4.8857 -4.8793 -4.8793 -1.0789 -1.0789 2.4517 2.4517 2.7698 2.7698 4.2864 4.2864 6.0736 6.0736 7.9033 7.9033 8.7358 8.7358 13.2471 13.2471 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -9.6061 -9.6061 -7.0792 -7.0792 -7.0650 -7.0650 -4.9353 -4.9353 -4.8857 -4.8857 -4.8793 -4.8793 -1.0801 -1.0801 2.4521 2.4521 2.7701 2.7701 4.2899 4.2899 6.0688 6.0688 7.9010 7.9010 8.7337 8.7337 13.2553 13.2553 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -9.6061 -9.6061 -7.0792 -7.0792 -7.0650 -7.0650 -4.9353 -4.9353 -4.8857 -4.8857 -4.8793 -4.8793 -1.0801 -1.0801 2.4521 2.4521 2.7701 2.7701 4.2899 4.2899 6.0688 6.0688 7.9010 7.9010 8.7337 8.7337 13.2553 13.2553 k = 0.5042 0.2766 0.2109 ( 2899 PWs) bands (ev): -9.6061 -9.6061 -7.0791 -7.0791 -7.0650 -7.0650 -4.9352 -4.9352 -4.8857 -4.8857 -4.8793 -4.8793 -1.0790 -1.0790 2.4501 2.4501 2.7676 2.7676 4.2856 4.2856 6.0737 6.0737 7.9042 7.9042 8.7362 8.7362 13.2551 13.2551 k = 0.5083 0.2646 0.2177 ( 2899 PWs) bands (ev): -9.6062 -9.6062 -7.0789 -7.0789 -7.0648 -7.0648 -4.9348 -4.9348 -4.8855 -4.8855 -4.8792 -4.8792 -1.0757 -1.0757 2.4440 2.4440 2.7603 2.7603 4.2727 4.2727 6.0882 6.0882 7.9135 7.9135 8.7438 8.7438 13.2545 13.2545 k = 0.5125 0.2526 0.2245 ( 2899 PWs) bands (ev): -9.6062 -9.6062 -7.0786 -7.0786 -7.0646 -7.0646 -4.9342 -4.9342 -4.8851 -4.8851 -4.8791 -4.8791 -1.0703 -1.0703 2.4337 2.4337 2.7485 2.7485 4.2518 4.2518 6.1121 6.1121 7.9290 7.9290 8.7564 8.7564 13.2535 13.2535 k = 0.5167 0.2406 0.2313 ( 2898 PWs) bands (ev): -9.6063 -9.6063 -7.0781 -7.0781 -7.0641 -7.0641 -4.9333 -4.9333 -4.8847 -4.8847 -4.8789 -4.8789 -1.0627 -1.0627 2.4190 2.4190 2.7326 2.7326 4.2234 4.2234 6.1448 6.1448 7.9501 7.9501 8.7737 8.7737 13.2520 13.2520 k = 0.5208 0.2285 0.2381 ( 2892 PWs) bands (ev): -9.6065 -9.6065 -7.0776 -7.0776 -7.0636 -7.0636 -4.9322 -4.9322 -4.8841 -4.8841 -4.8787 -4.8787 -1.0530 -1.0530 2.3998 2.3998 2.7132 2.7132 4.1882 4.1882 6.1856 6.1856 7.9767 7.9767 8.7955 8.7955 13.2500 13.2500 k = 0.5250 0.2165 0.2449 ( 2890 PWs) bands (ev): -9.6066 -9.6066 -7.0769 -7.0769 -7.0629 -7.0629 -4.9309 -4.9309 -4.8833 -4.8833 -4.8783 -4.8783 -1.0411 -1.0411 2.3758 2.3758 2.6911 2.6911 4.1471 4.1471 6.2337 6.2337 8.0082 8.0082 8.8215 8.8215 13.2471 13.2471 k = 0.5292 0.2045 0.2518 ( 2888 PWs) bands (ev): -9.6068 -9.6068 -7.0763 -7.0763 -7.0620 -7.0620 -4.9294 -4.9294 -4.8825 -4.8825 -4.8779 -4.8779 -1.0271 -1.0271 2.3468 2.3468 2.6669 2.6669 4.1008 4.1008 6.2883 6.2883 8.0441 8.0441 8.8513 8.8513 13.2429 13.2429 k = 0.5333 0.1925 0.2586 ( 2887 PWs) bands (ev): -9.6070 -9.6070 -7.0756 -7.0756 -7.0609 -7.0609 -4.9278 -4.9278 -4.8816 -4.8816 -4.8774 -4.8774 -1.0110 -1.0110 2.3128 2.3128 2.6413 2.6413 4.0503 4.0503 6.3487 6.3487 8.0839 8.0839 8.8844 8.8844 13.2363 13.2363 k = 0.5375 0.1804 0.2654 ( 2886 PWs) bands (ev): -9.6072 -9.6072 -7.0749 -7.0749 -7.0596 -7.0596 -4.9261 -4.9261 -4.8807 -4.8807 -4.8766 -4.8766 -0.9928 -0.9928 2.2738 2.2738 2.6150 2.6150 3.9963 3.9963 6.4143 6.4143 8.1272 8.1272 8.9204 8.9204 13.2262 13.2262 k = 0.5417 0.1684 0.2722 ( 2890 PWs) bands (ev): -9.6075 -9.6075 -7.0743 -7.0743 -7.0581 -7.0581 -4.9242 -4.9242 -4.8799 -4.8799 -4.8756 -4.8756 -0.9726 -0.9726 2.2300 2.2300 2.5884 2.5884 3.9395 3.9395 6.4841 6.4841 8.1735 8.1735 8.9586 8.9586 13.2106 13.2106 k = 0.5458 0.1564 0.2790 ( 2888 PWs) bands (ev): -9.6077 -9.6077 -7.0737 -7.0737 -7.0564 -7.0564 -4.9224 -4.9224 -4.8790 -4.8790 -4.8743 -4.8743 -0.9504 -0.9504 2.1817 2.1817 2.5617 2.5617 3.8806 3.8806 6.5577 6.5577 8.2224 8.2224 8.9986 8.9986 13.1876 13.1876 k = 0.5500 0.1443 0.2858 ( 2894 PWs) bands (ev): -9.6080 -9.6080 -7.0732 -7.0732 -7.0546 -7.0546 -4.9205 -4.9205 -4.8783 -4.8783 -4.8727 -4.8727 -0.9262 -0.9262 2.1296 2.1296 2.5351 2.5351 3.8202 3.8202 6.6345 6.6345 8.2734 8.2734 9.0397 9.0397 13.1550 13.1550 k = 0.5542 0.1323 0.2926 ( 2894 PWs) bands (ev): -9.6083 -9.6083 -7.0727 -7.0727 -7.0526 -7.0526 -4.9186 -4.9186 -4.8776 -4.8776 -4.8708 -4.8708 -0.9002 -0.9002 2.0742 2.0742 2.5087 2.5087 3.7587 3.7587 6.7138 6.7138 8.3262 8.3262 9.0815 9.0815 13.1115 13.1115 k = 0.5583 0.1203 0.2994 ( 2895 PWs) bands (ev): -9.6086 -9.6086 -7.0723 -7.0723 -7.0504 -7.0504 -4.9168 -4.9168 -4.8769 -4.8769 -4.8687 -4.8687 -0.8723 -0.8723 2.0160 2.0160 2.4825 2.4825 3.6966 3.6966 6.7951 6.7951 8.3805 8.3805 9.1234 9.1234 13.0565 13.0565 k = 0.5625 0.1083 0.3062 ( 2895 PWs) bands (ev): -9.6089 -9.6089 -7.0719 -7.0719 -7.0481 -7.0481 -4.9150 -4.9150 -4.8761 -4.8761 -4.8664 -4.8664 -0.8427 -0.8427 1.9559 1.9559 2.4565 2.4565 3.6343 3.6343 6.8779 6.8779 8.4360 8.4360 9.1650 9.1650 12.9908 12.9908 k = 0.5667 0.0962 0.3130 ( 2895 PWs) bands (ev): -9.6093 -9.6093 -7.0715 -7.0715 -7.0457 -7.0457 -4.9134 -4.9134 -4.8754 -4.8754 -4.8638 -4.8638 -0.8115 -0.8115 1.8943 1.8943 2.4307 2.4307 3.5721 3.5721 6.9618 6.9618 8.4924 8.4924 9.2059 9.2059 12.9159 12.9159 k = 0.5708 0.0842 0.3198 ( 2901 PWs) bands (ev): -9.6097 -9.6097 -7.0711 -7.0711 -7.0433 -7.0433 -4.9119 -4.9119 -4.8746 -4.8746 -4.8612 -4.8612 -0.7787 -0.7787 1.8320 1.8320 2.4051 2.4051 3.5103 3.5103 7.0463 7.0463 8.5494 8.5494 9.2457 9.2457 12.8338 12.8338 k = 0.5750 0.0722 0.3266 ( 2897 PWs) bands (ev): -9.6100 -9.6100 -7.0708 -7.0708 -7.0409 -7.0409 -4.9104 -4.9104 -4.8737 -4.8737 -4.8583 -4.8583 -0.7445 -0.7445 1.7694 1.7694 2.3798 2.3798 3.4492 3.4492 7.1308 7.1308 8.6067 8.6067 9.2843 9.2843 12.7466 12.7466 k = 0.5792 0.0601 0.3334 ( 2897 PWs) bands (ev): -9.6104 -9.6104 -7.0705 -7.0705 -7.0384 -7.0384 -4.9092 -4.9092 -4.8729 -4.8729 -4.8554 -4.8554 -0.7091 -0.7091 1.7073 1.7073 2.3546 2.3546 3.3889 3.3889 7.2151 7.2151 8.6640 8.6640 9.3215 9.3215 12.6559 12.6559 k = 0.5833 0.0481 0.3402 ( 2891 PWs) bands (ev): -9.6108 -9.6108 -7.0702 -7.0702 -7.0359 -7.0359 -4.9080 -4.9080 -4.8720 -4.8720 -4.8524 -4.8524 -0.6727 -0.6727 1.6461 1.6461 2.3298 2.3298 3.3298 3.3298 7.2987 7.2987 8.7212 8.7212 9.3572 9.3572 12.5632 12.5632 k = 0.5875 0.0361 0.3470 ( 2897 PWs) bands (ev): -9.6112 -9.6112 -7.0699 -7.0699 -7.0335 -7.0335 -4.9069 -4.9069 -4.8711 -4.8711 -4.8494 -4.8494 -0.6355 -0.6355 1.5865 1.5865 2.3053 2.3053 3.2718 3.2718 7.3811 7.3811 8.7777 8.7777 9.3914 9.3914 12.4698 12.4698 k = 0.5917 0.0241 0.3538 ( 2898 PWs) bands (ev): -9.6117 -9.6117 -7.0696 -7.0696 -7.0311 -7.0311 -4.9060 -4.9060 -4.8702 -4.8702 -4.8464 -4.8464 -0.5977 -0.5977 1.5289 1.5289 2.2812 2.2812 3.2152 3.2152 7.4620 7.4620 8.8333 8.8333 9.4241 9.4241 12.3764 12.3764 k = 0.5958 0.0120 0.3606 ( 2898 PWs) bands (ev): -9.6121 -9.6121 -7.0694 -7.0694 -7.0289 -7.0289 -4.9052 -4.9052 -4.8692 -4.8692 -4.8434 -4.8434 -0.5597 -0.5597 1.4741 1.4741 2.2576 2.2576 3.1601 3.1601 7.5411 7.5411 8.8877 8.8877 9.4555 9.4555 12.2840 12.2840 k = 0.6000-0.0000 0.3674 ( 2900 PWs) bands (ev): -9.6126 -9.6126 -7.0691 -7.0691 -7.0267 -7.0267 -4.9044 -4.9044 -4.8683 -4.8683 -4.8406 -4.8406 -0.5218 -0.5218 1.4225 1.4225 2.2345 2.2345 3.1066 3.1066 7.6179 7.6179 8.9403 8.9403 9.4858 9.4858 12.1932 12.1932 k = 0.6042-0.0120 0.3742 ( 2890 PWs) bands (ev): -9.6131 -9.6131 -7.0689 -7.0689 -7.0246 -7.0246 -4.9037 -4.9037 -4.8674 -4.8674 -4.8379 -4.8379 -0.4844 -0.4844 1.3748 1.3748 2.2121 2.2121 3.0548 3.0548 7.6922 7.6922 8.9908 8.9908 9.5150 9.5150 12.1044 12.1044 k = 0.6083-0.0241 0.3810 ( 2888 PWs) bands (ev): -9.6136 -9.6136 -7.0687 -7.0687 -7.0227 -7.0227 -4.9031 -4.9031 -4.8665 -4.8665 -4.8353 -4.8353 -0.4480 -0.4480 1.3316 1.3316 2.1903 2.1903 3.0047 3.0047 7.7636 7.7636 9.0386 9.0386 9.5436 9.5436 12.0180 12.0180 k = 0.6125-0.0361 0.3878 ( 2888 PWs) bands (ev): -9.6142 -9.6142 -7.0685 -7.0685 -7.0209 -7.0209 -4.9026 -4.9026 -4.8656 -4.8656 -4.8330 -4.8330 -0.4132 -0.4132 1.2937 1.2937 2.1692 2.1692 2.9564 2.9564 7.8319 7.8319 9.0832 9.0832 9.5716 9.5716 11.9344 11.9344 k = 0.6167-0.0481 0.3946 ( 2888 PWs) bands (ev): -9.6148 -9.6148 -7.0683 -7.0683 -7.0193 -7.0193 -4.9022 -4.9022 -4.8648 -4.8648 -4.8309 -4.8309 -0.3804 -0.3804 1.2616 1.2616 2.1490 2.1490 2.9100 2.9100 7.8969 7.8969 9.1241 9.1241 9.5994 9.5994 11.8540 11.8540 k = 0.6208-0.0601 0.4014 ( 2886 PWs) bands (ev): -9.6155 -9.6155 -7.0681 -7.0681 -7.0178 -7.0178 -4.9017 -4.9017 -4.8640 -4.8640 -4.8290 -4.8290 -0.3502 -0.3502 1.2361 1.2361 2.1296 2.1296 2.8656 2.8656 7.9583 7.9583 9.1607 9.1607 9.6271 9.6271 11.7769 11.7769 k = 0.6250-0.0722 0.4082 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.6250-0.0722 0.4082 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.6176-0.0679 0.4203 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9013 -4.9013 -4.8633 -4.8633 -4.8273 -4.8273 -0.3227 -0.3227 1.2183 1.2183 2.1031 2.1031 2.8307 2.8307 8.0137 8.0137 9.1931 9.1931 9.6525 9.6525 11.7119 11.7119 k = 0.6103-0.0637 0.4323 ( 2882 PWs) bands (ev): -9.6161 -9.6161 -7.0680 -7.0680 -7.0165 -7.0165 -4.9013 -4.9013 -4.8636 -4.8636 -4.8270 -4.8270 -0.3211 -0.3211 1.2202 1.2202 2.0800 2.0800 2.8523 2.8523 8.0072 8.0072 9.1940 9.1940 9.6454 9.6454 11.7372 11.7372 k = 0.6029-0.0594 0.4443 ( 2883 PWs) bands (ev): -9.6160 -9.6160 -7.0680 -7.0680 -7.0165 -7.0165 -4.9011 -4.9011 -4.8641 -4.8641 -4.8266 -4.8266 -0.3185 -0.3185 1.2235 1.2235 2.0446 2.0446 2.8850 2.8850 7.9966 7.9966 9.1954 9.1954 9.6342 9.6342 11.7784 11.7784 k = 0.5956-0.0552 0.4563 ( 2885 PWs) bands (ev): -9.6159 -9.6159 -7.0680 -7.0680 -7.0164 -7.0164 -4.9009 -4.9009 -4.8648 -4.8648 -4.8260 -4.8260 -0.3149 -0.3149 1.2279 1.2279 2.0004 2.0004 2.9256 2.9256 7.9822 7.9822 9.1976 9.1976 9.6197 9.6197 11.8342 11.8342 k = 0.5882-0.0509 0.4683 ( 2887 PWs) bands (ev): -9.6157 -9.6157 -7.0681 -7.0681 -7.0162 -7.0162 -4.9007 -4.9007 -4.8656 -4.8656 -4.8253 -4.8253 -0.3104 -0.3104 1.2337 1.2337 1.9503 1.9503 2.9709 2.9709 7.9644 7.9644 9.2004 9.2004 9.6030 9.6030 11.9030 11.9030 k = 0.5809-0.0467 0.4803 ( 2889 PWs) bands (ev): -9.6155 -9.6155 -7.0681 -7.0681 -7.0161 -7.0161 -4.9004 -4.9004 -4.8665 -4.8665 -4.8245 -4.8245 -0.3052 -0.3052 1.2406 1.2406 1.8967 1.8967 3.0185 3.0185 7.9438 7.9438 9.2041 9.2041 9.5850 9.5850 11.9831 11.9831 k = 0.5735-0.0425 0.4923 ( 2887 PWs) bands (ev): -9.6152 -9.6152 -7.0681 -7.0681 -7.0159 -7.0159 -4.9000 -4.9000 -4.8674 -4.8674 -4.8237 -4.8237 -0.2993 -0.2993 1.2487 1.2487 1.8414 1.8414 3.0664 3.0664 7.9211 7.9211 9.2085 9.2085 9.5666 9.5666 12.0726 12.0726 k = 0.5662-0.0382 0.5043 ( 2894 PWs) bands (ev): -9.6149 -9.6149 -7.0682 -7.0682 -7.0157 -7.0157 -4.8997 -4.8997 -4.8684 -4.8684 -4.8228 -4.8228 -0.2929 -0.2929 1.2579 1.2579 1.7861 1.7861 3.1132 3.1132 7.8970 7.8970 9.2136 9.2136 9.5485 9.5485 12.1699 12.1699 k = 0.5588-0.0340 0.5163 ( 2896 PWs) bands (ev): -9.6147 -9.6147 -7.0683 -7.0683 -7.0155 -7.0155 -4.8994 -4.8994 -4.8693 -4.8693 -4.8220 -4.8220 -0.2862 -0.2862 1.2681 1.2681 1.7319 1.7319 3.1576 3.1576 7.8724 7.8724 9.2193 9.2193 9.5313 9.5313 12.2733 12.2733 k = 0.5515-0.0297 0.5283 ( 2888 PWs) bands (ev): -9.6144 -9.6144 -7.0683 -7.0683 -7.0153 -7.0153 -4.8990 -4.8990 -4.8702 -4.8702 -4.8212 -4.8212 -0.2794 -0.2794 1.2793 1.2793 1.6797 1.6797 3.1987 3.1987 7.8482 7.8482 9.2256 9.2256 9.5154 9.5154 12.3811 12.3811 k = 0.5441-0.0255 0.5403 ( 2888 PWs) bands (ev): -9.6141 -9.6141 -7.0683 -7.0683 -7.0151 -7.0151 -4.8986 -4.8986 -4.8710 -4.8710 -4.8204 -4.8204 -0.2727 -0.2727 1.2911 1.2911 1.6306 1.6306 3.2356 3.2356 7.8251 7.8251 9.2320 9.2320 9.5011 9.5011 12.4918 12.4918 k = 0.5368-0.0212 0.5523 ( 2889 PWs) bands (ev): -9.6138 -9.6138 -7.0684 -7.0684 -7.0149 -7.0149 -4.8983 -4.8983 -4.8718 -4.8718 -4.8198 -4.8198 -0.2664 -0.2664 1.3035 1.3035 1.5854 1.5854 3.2678 3.2678 7.8040 7.8040 9.2384 9.2384 9.4888 9.4888 12.6038 12.6038 k = 0.5294-0.0170 0.5643 ( 2886 PWs) bands (ev): -9.6136 -9.6136 -7.0684 -7.0684 -7.0147 -7.0147 -4.8980 -4.8980 -4.8724 -4.8724 -4.8192 -4.8192 -0.2607 -0.2607 1.3160 1.3160 1.5452 1.5452 3.2947 3.2947 7.7857 7.7857 9.2444 9.2444 9.4785 9.4785 12.7153 12.7153 k = 0.5221-0.0127 0.5764 ( 2888 PWs) bands (ev): -9.6134 -9.6134 -7.0684 -7.0684 -7.0146 -7.0146 -4.8978 -4.8978 -4.8729 -4.8729 -4.8187 -4.8187 -0.2558 -0.2558 1.3278 1.3278 1.5111 1.5111 3.3159 3.3159 7.7707 7.7707 9.2495 9.2495 9.4704 9.4704 12.8235 12.8235 k = 0.5147-0.0085 0.5884 ( 2890 PWs) bands (ev): -9.6132 -9.6132 -7.0685 -7.0685 -7.0145 -7.0145 -4.8977 -4.8977 -4.8733 -4.8733 -4.8184 -4.8184 -0.2521 -0.2521 1.3378 1.3378 1.4847 1.4847 3.3311 3.3311 7.7597 7.7597 9.2535 9.2535 9.4647 9.4647 12.9237 12.9237 k = 0.5074-0.0042 0.6004 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8734 -4.8734 -4.8181 -4.8181 -0.2497 -0.2497 1.3445 1.3445 1.4680 1.4680 3.3403 3.3403 7.7529 7.7529 9.2561 9.2561 9.4614 9.4614 13.0043 13.0043 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8735 -4.8735 -4.8180 -4.8180 -0.2489 -0.2489 1.3466 1.3466 1.4625 1.4625 3.3434 3.3434 7.7506 7.7506 9.2570 9.2570 9.4603 9.4603 13.0384 13.0384 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0144 -7.0144 -4.8975 -4.8975 -4.8735 -4.8735 -4.8180 -4.8180 -0.2489 -0.2489 1.3466 1.3466 1.4625 1.4625 3.3434 3.3434 7.7506 7.7506 9.2570 9.2570 9.4603 9.4603 13.0384 13.0384 k = 0.5000 0.0085 0.6004 ( 2872 PWs) bands (ev): -9.6131 -9.6131 -7.0684 -7.0684 -7.0145 -7.0145 -4.8975 -4.8975 -4.8735 -4.8735 -4.8182 -4.8182 -0.2522 -0.2522 1.3497 1.3497 1.4661 1.4661 3.3439 3.3439 7.7475 7.7475 9.2531 9.2531 9.4614 9.4614 13.0383 13.0383 k = 0.5000 0.0170 0.5884 ( 2886 PWs) bands (ev): -9.6130 -9.6130 -7.0685 -7.0685 -7.0149 -7.0149 -4.8977 -4.8977 -4.8736 -4.8736 -4.8188 -4.8188 -0.2621 -0.2621 1.3590 1.3590 1.4770 1.4770 3.3457 3.3457 7.7382 7.7382 9.2420 9.2420 9.4643 9.4643 13.0383 13.0383 k = 0.5000 0.0255 0.5764 ( 2894 PWs) bands (ev): -9.6130 -9.6130 -7.0686 -7.0686 -7.0155 -7.0155 -4.8979 -4.8979 -4.8737 -4.8737 -4.8198 -4.8198 -0.2780 -0.2780 1.3736 1.3736 1.4954 1.4954 3.3486 3.3486 7.7229 7.7229 9.2244 9.2244 9.4680 9.4680 13.0387 13.0387 k = 0.5000 0.0340 0.5643 ( 2890 PWs) bands (ev): -9.6129 -9.6129 -7.0686 -7.0686 -7.0163 -7.0163 -4.8982 -4.8982 -4.8738 -4.8738 -4.8211 -4.8211 -0.2994 -0.2994 1.3925 1.3925 1.5216 1.5216 3.3528 3.3528 7.7017 7.7017 9.2012 9.2012 9.4713 9.4713 13.0397 13.0397 k = 0.5000 0.0425 0.5523 ( 2892 PWs) bands (ev): -9.6127 -9.6127 -7.0687 -7.0687 -7.0174 -7.0174 -4.8986 -4.8986 -4.8739 -4.8739 -4.8227 -4.8227 -0.3256 -0.3256 1.4150 1.4150 1.5556 1.5556 3.3584 3.3584 7.6748 7.6748 9.1734 9.1734 9.4732 9.4732 13.0421 13.0421 k = 0.5000 0.0509 0.5403 ( 2896 PWs) bands (ev): -9.6126 -9.6126 -7.0688 -7.0688 -7.0187 -7.0187 -4.8991 -4.8991 -4.8741 -4.8741 -4.8247 -4.8247 -0.3557 -0.3557 1.4404 1.4404 1.5968 1.5968 3.3654 3.3654 7.6425 7.6425 9.1413 9.1413 9.4728 9.4728 13.0463 13.0463 k = 0.5000 0.0594 0.5283 ( 2902 PWs) bands (ev): -9.6124 -9.6124 -7.0689 -7.0689 -7.0202 -7.0202 -4.8997 -4.8997 -4.8743 -4.8743 -4.8269 -4.8269 -0.3891 -0.3891 1.4685 1.4685 1.6445 1.6445 3.3741 3.3741 7.6050 7.6050 9.1053 9.1053 9.4695 9.4695 13.0531 13.0531 k = 0.5000 0.0679 0.5163 ( 2898 PWs) bands (ev): -9.6122 -9.6122 -7.0691 -7.0691 -7.0219 -7.0219 -4.9004 -4.9004 -4.8745 -4.8745 -4.8295 -4.8295 -0.4248 -0.4248 1.4992 1.4992 1.6975 1.6975 3.3845 3.3845 7.5627 7.5627 9.0657 9.0657 9.4630 9.4630 13.0631 13.0631 k = 0.5000 0.0764 0.5043 ( 2900 PWs) bands (ev): -9.6120 -9.6120 -7.0692 -7.0692 -7.0237 -7.0237 -4.9012 -4.9012 -4.8747 -4.8747 -4.8322 -4.8322 -0.4624 -0.4624 1.5326 1.5326 1.7547 1.7547 3.3968 3.3968 7.5159 7.5159 9.0226 9.0226 9.4530 9.4530 13.0765 13.0765 k = 0.5000 0.0849 0.4923 ( 2896 PWs) bands (ev): -9.6117 -9.6117 -7.0694 -7.0694 -7.0257 -7.0257 -4.9020 -4.9020 -4.8750 -4.8750 -4.8352 -4.8352 -0.5010 -0.5010 1.5686 1.5686 1.8152 1.8152 3.4113 3.4113 7.4648 7.4648 8.9762 8.9762 9.4394 9.4394 13.0933 13.0933 k = 0.5000 0.0934 0.4803 ( 2886 PWs) bands (ev): -9.6114 -9.6114 -7.0695 -7.0695 -7.0278 -7.0278 -4.9029 -4.9029 -4.8752 -4.8752 -4.8382 -4.8382 -0.5403 -0.5403 1.6073 1.6073 1.8779 1.8779 3.4283 3.4283 7.4098 7.4098 8.9267 8.9267 9.4221 9.4221 13.1129 13.1129 k = 0.5000 0.1019 0.4683 ( 2886 PWs) bands (ev): -9.6112 -9.6112 -7.0698 -7.0698 -7.0301 -7.0301 -4.9040 -4.9040 -4.8755 -4.8755 -4.8415 -4.8415 -0.5797 -0.5797 1.6483 1.6483 1.9417 1.9417 3.4479 3.4479 7.3511 7.3511 8.8743 8.8743 9.4013 9.4013 13.1338 13.1338 k = 0.5000 0.1104 0.4563 ( 2892 PWs) bands (ev): -9.6109 -9.6109 -7.0700 -7.0700 -7.0325 -7.0325 -4.9052 -4.9052 -4.8758 -4.8758 -4.8448 -4.8448 -0.6189 -0.6189 1.6917 1.6917 2.0059 2.0059 3.4704 3.4704 7.2892 7.2892 8.8194 8.8194 9.3771 9.3771 13.1541 13.1541 k = 0.5000 0.1189 0.4443 ( 2892 PWs) bands (ev): -9.6106 -9.6106 -7.0702 -7.0702 -7.0349 -7.0349 -4.9064 -4.9064 -4.8761 -4.8761 -4.8482 -4.8482 -0.6575 -0.6575 1.7372 1.7372 2.0697 2.0697 3.4962 3.4962 7.2241 7.2241 8.7624 8.7624 9.3495 9.3495 13.1722 13.1722 k = 0.5000 0.1274 0.4323 ( 2892 PWs) bands (ev): -9.6102 -9.6102 -7.0705 -7.0705 -7.0374 -7.0374 -4.9078 -4.9078 -4.8765 -4.8765 -4.8515 -4.8515 -0.6953 -0.6953 1.7846 1.7846 2.1322 2.1322 3.5254 3.5254 7.1564 7.1564 8.7038 8.7038 9.3190 9.3190 13.1870 13.1870 k = 0.5000 0.1358 0.4203 ( 2904 PWs) bands (ev): -9.6099 -9.6099 -7.0708 -7.0708 -7.0400 -7.0400 -4.9093 -4.9093 -4.8768 -4.8768 -4.8549 -4.8549 -0.7320 -0.7320 1.8335 1.8335 2.1928 2.1928 3.5582 3.5582 7.0862 7.0862 8.6440 8.6440 9.2857 9.2857 13.1984 13.1984 k = 0.5000 0.1443 0.4082 ( 2892 PWs) bands (ev): -9.6096 -9.6096 -7.0711 -7.0711 -7.0425 -7.0425 -4.9108 -4.9108 -4.8771 -4.8771 -4.8581 -4.8581 -0.7675 -0.7675 1.8837 1.8837 2.2509 2.2509 3.5949 3.5949 7.0140 7.0140 8.5837 8.5837 9.2499 9.2499 13.2071 13.2071 k = 0.5000 0.1528 0.3962 ( 2902 PWs) bands (ev): -9.6093 -9.6093 -7.0715 -7.0715 -7.0450 -7.0450 -4.9125 -4.9125 -4.8775 -4.8775 -4.8612 -4.8612 -0.8014 -0.8014 1.9347 1.9347 2.3062 2.3062 3.6352 3.6352 6.9402 6.9402 8.5232 8.5232 9.2120 9.2120 13.2138 13.2138 k = 0.5000 0.1613 0.3842 ( 2900 PWs) bands (ev): -9.6090 -9.6090 -7.0718 -7.0718 -7.0474 -7.0474 -4.9143 -4.9143 -4.8779 -4.8779 -4.8641 -4.8641 -0.8339 -0.8339 1.9862 1.9862 2.3581 2.3581 3.6792 3.6792 6.8651 6.8651 8.4632 8.4632 9.1724 9.1724 13.2193 13.2193 k = 0.5000 0.1698 0.3722 ( 2896 PWs) bands (ev): -9.6087 -9.6087 -7.0722 -7.0722 -7.0498 -7.0498 -4.9161 -4.9161 -4.8783 -4.8783 -4.8668 -4.8668 -0.8646 -0.8646 2.0375 2.0375 2.4067 2.4067 3.7265 3.7265 6.7894 6.7894 8.4040 8.4040 9.1314 9.1314 13.2238 13.2238 k = 0.5000 0.1783 0.3602 ( 2896 PWs) bands (ev): -9.6083 -9.6083 -7.0726 -7.0726 -7.0520 -7.0520 -4.9180 -4.9180 -4.8787 -4.8787 -4.8692 -4.8692 -0.8935 -0.8935 2.0882 2.0882 2.4519 2.4519 3.7768 3.7768 6.7135 6.7135 8.3462 8.3462 9.0897 9.0897 13.2278 13.2278 k = 0.5000 0.1868 0.3482 ( 2894 PWs) bands (ev): -9.6080 -9.6080 -7.0731 -7.0731 -7.0541 -7.0541 -4.9200 -4.9200 -4.8791 -4.8791 -4.8715 -4.8715 -0.9205 -0.9205 2.1377 2.1377 2.4937 2.4937 3.8293 3.8293 6.6382 6.6382 8.2901 8.2901 9.0478 9.0478 13.2313 13.2313 k = 0.5000 0.1953 0.3362 ( 2892 PWs) bands (ev): -9.6078 -9.6078 -7.0737 -7.0737 -7.0561 -7.0561 -4.9219 -4.9219 -4.8796 -4.8796 -4.8734 -4.8734 -0.9455 -0.9455 2.1852 2.1852 2.5324 2.5324 3.8833 3.8833 6.5640 6.5640 8.2361 8.2361 9.0062 9.0062 13.2346 13.2346 k = 0.5000 0.2038 0.3242 ( 2886 PWs) bands (ev): -9.6075 -9.6075 -7.0742 -7.0742 -7.0578 -7.0578 -4.9239 -4.9239 -4.8802 -4.8802 -4.8749 -4.8749 -0.9686 -0.9686 2.2303 2.2303 2.5683 2.5683 3.9380 3.9380 6.4917 6.4917 8.1847 8.1847 8.9655 8.9655 13.2378 13.2378 k = 0.5000 0.2123 0.3122 ( 2888 PWs) bands (ev): -9.6072 -9.6072 -7.0749 -7.0749 -7.0594 -7.0594 -4.9258 -4.9258 -4.8809 -4.8809 -4.8762 -4.8762 -0.9895 -0.9895 2.2721 2.2721 2.6017 2.6017 3.9924 3.9924 6.4222 6.4222 8.1361 8.1361 8.9264 8.9264 13.2407 13.2407 k = 0.5000 0.2208 0.3002 ( 2884 PWs) bands (ev): -9.6070 -9.6070 -7.0755 -7.0755 -7.0607 -7.0607 -4.9275 -4.9275 -4.8816 -4.8816 -4.8771 -4.8771 -1.0084 -1.0084 2.3102 2.3102 2.6326 2.6326 4.0454 4.0454 6.3563 6.3563 8.0909 8.0909 8.8895 8.8895 13.2434 13.2434 k = 0.5000 0.2292 0.2882 ( 2888 PWs) bands (ev): -9.6068 -9.6068 -7.0762 -7.0762 -7.0618 -7.0618 -4.9292 -4.9292 -4.8825 -4.8825 -4.8778 -4.8778 -1.0251 -1.0251 2.3441 2.3441 2.6612 2.6612 4.0958 4.0958 6.2950 6.2950 8.0494 8.0494 8.8554 8.8554 13.2459 13.2459 k = 0.5000 0.2377 0.2762 ( 2890 PWs) bands (ev): -9.6066 -9.6066 -7.0769 -7.0769 -7.0628 -7.0628 -4.9308 -4.9308 -4.8833 -4.8833 -4.8783 -4.8783 -1.0396 -1.0396 2.3734 2.3734 2.6874 2.6874 4.1427 4.1427 6.2391 6.2391 8.0121 8.0121 8.8247 8.8247 13.2482 13.2482 k = 0.5000 0.2462 0.2642 ( 2890 PWs) bands (ev): -9.6065 -9.6065 -7.0775 -7.0775 -7.0635 -7.0635 -4.9321 -4.9321 -4.8840 -4.8840 -4.8786 -4.8786 -1.0519 -1.0519 2.3979 2.3979 2.7109 2.7109 4.1848 4.1848 6.1896 6.1896 7.9795 7.9795 8.7978 8.7978 13.2503 13.2503 k = 0.5000 0.2547 0.2522 ( 2898 PWs) bands (ev): -9.6063 -9.6063 -7.0781 -7.0781 -7.0641 -7.0641 -4.9332 -4.9332 -4.8846 -4.8846 -4.8789 -4.8789 -1.0621 -1.0621 2.4178 2.4178 2.7311 2.7311 4.2210 4.2210 6.1476 6.1476 7.9520 7.9520 8.7752 8.7752 13.2520 13.2520 k = 0.5000 0.2632 0.2401 ( 2898 PWs) bands (ev): -9.6062 -9.6062 -7.0786 -7.0786 -7.0645 -7.0645 -4.9341 -4.9341 -4.8851 -4.8851 -4.8791 -4.8791 -1.0699 -1.0699 2.4330 2.4330 2.7477 2.7477 4.2504 4.2504 6.1138 6.1138 7.9300 7.9300 8.7572 8.7572 13.2534 13.2534 k = 0.5000 0.2717 0.2281 ( 2898 PWs) bands (ev): -9.6062 -9.6062 -7.0789 -7.0789 -7.0648 -7.0648 -4.9348 -4.9348 -4.8855 -4.8855 -4.8792 -4.8792 -1.0756 -1.0756 2.4437 2.4437 2.7599 2.7599 4.2721 4.2721 6.0890 6.0890 7.9140 7.9140 8.7442 8.7442 13.2544 13.2544 k = 0.5000 0.2802 0.2161 ( 2894 PWs) bands (ev): -9.6061 -9.6061 -7.0791 -7.0791 -7.0650 -7.0650 -4.9352 -4.9352 -4.8857 -4.8857 -4.8793 -4.8793 -1.0790 -1.0790 2.4500 2.4500 2.7675 2.7675 4.2854 4.2854 6.0739 6.0739 7.9043 7.9043 8.7363 8.7363 13.2551 13.2551 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -9.6061 -9.6061 -7.0792 -7.0792 -7.0650 -7.0650 -4.9353 -4.9353 -4.8857 -4.8857 -4.8793 -4.8793 -1.0801 -1.0801 2.4521 2.4521 2.7701 2.7701 4.2899 4.2899 6.0688 6.0688 7.9010 7.9010 8.7337 8.7337 13.2553 13.2553 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -9.6061 -9.6061 -7.0792 -7.0792 -7.0650 -7.0650 -4.9353 -4.9353 -4.8857 -4.8857 -4.8793 -4.8793 -1.0801 -1.0801 2.4521 2.4521 2.7701 2.7701 4.2899 4.2899 6.0688 6.0688 7.9010 7.9010 8.7337 8.7337 13.2553 13.2553 k = 0.4958 0.2863 0.2177 ( 2899 PWs) bands (ev): -9.6061 -9.6061 -7.0791 -7.0791 -7.0650 -7.0650 -4.9352 -4.9352 -4.8857 -4.8857 -4.8793 -4.8793 -1.0790 -1.0790 2.4501 2.4501 2.7676 2.7676 4.2856 4.2856 6.0737 6.0737 7.9042 7.9042 8.7362 8.7362 13.2551 13.2551 k = 0.4917 0.2839 0.2313 ( 2899 PWs) bands (ev): -9.6062 -9.6062 -7.0789 -7.0789 -7.0648 -7.0648 -4.9348 -4.9348 -4.8855 -4.8855 -4.8792 -4.8792 -1.0757 -1.0757 2.4440 2.4440 2.7603 2.7603 4.2727 4.2727 6.0882 6.0882 7.9135 7.9135 8.7438 8.7438 13.2545 13.2545 k = 0.4875 0.2815 0.2449 ( 2899 PWs) bands (ev): -9.6062 -9.6062 -7.0786 -7.0786 -7.0646 -7.0646 -4.9342 -4.9342 -4.8851 -4.8851 -4.8791 -4.8791 -1.0703 -1.0703 2.4337 2.4337 2.7485 2.7485 4.2518 4.2518 6.1121 6.1121 7.9290 7.9290 8.7564 8.7564 13.2535 13.2535 k = 0.4833 0.2791 0.2586 ( 2898 PWs) bands (ev): -9.6063 -9.6063 -7.0781 -7.0781 -7.0641 -7.0641 -4.9333 -4.9333 -4.8847 -4.8847 -4.8789 -4.8789 -1.0627 -1.0627 2.4190 2.4190 2.7326 2.7326 4.2234 4.2234 6.1448 6.1448 7.9501 7.9501 8.7737 8.7737 13.2520 13.2520 k = 0.4792 0.2766 0.2722 ( 2892 PWs) bands (ev): -9.6065 -9.6065 -7.0776 -7.0776 -7.0636 -7.0636 -4.9322 -4.9322 -4.8841 -4.8841 -4.8787 -4.8787 -1.0530 -1.0530 2.3998 2.3998 2.7132 2.7132 4.1882 4.1882 6.1856 6.1856 7.9767 7.9767 8.7955 8.7955 13.2500 13.2500 k = 0.4750 0.2742 0.2858 ( 2890 PWs) bands (ev): -9.6066 -9.6066 -7.0769 -7.0769 -7.0629 -7.0629 -4.9309 -4.9309 -4.8833 -4.8833 -4.8783 -4.8783 -1.0411 -1.0411 2.3758 2.3758 2.6911 2.6911 4.1471 4.1471 6.2337 6.2337 8.0082 8.0082 8.8215 8.8215 13.2471 13.2471 k = 0.4708 0.2718 0.2994 ( 2888 PWs) bands (ev): -9.6068 -9.6068 -7.0763 -7.0763 -7.0620 -7.0620 -4.9294 -4.9294 -4.8825 -4.8825 -4.8779 -4.8779 -1.0271 -1.0271 2.3468 2.3468 2.6669 2.6669 4.1008 4.1008 6.2883 6.2883 8.0441 8.0441 8.8513 8.8513 13.2429 13.2429 k = 0.4667 0.2694 0.3130 ( 2887 PWs) bands (ev): -9.6070 -9.6070 -7.0756 -7.0756 -7.0609 -7.0609 -4.9278 -4.9278 -4.8816 -4.8816 -4.8774 -4.8774 -1.0110 -1.0110 2.3128 2.3128 2.6413 2.6413 4.0503 4.0503 6.3487 6.3487 8.0839 8.0839 8.8844 8.8844 13.2363 13.2363 k = 0.4625 0.2670 0.3266 ( 2886 PWs) bands (ev): -9.6072 -9.6072 -7.0749 -7.0749 -7.0596 -7.0596 -4.9261 -4.9261 -4.8807 -4.8807 -4.8766 -4.8766 -0.9928 -0.9928 2.2738 2.2738 2.6150 2.6150 3.9963 3.9963 6.4143 6.4143 8.1272 8.1272 8.9204 8.9204 13.2262 13.2262 k = 0.4583 0.2646 0.3402 ( 2890 PWs) bands (ev): -9.6075 -9.6075 -7.0743 -7.0743 -7.0581 -7.0581 -4.9242 -4.9242 -4.8799 -4.8799 -4.8756 -4.8756 -0.9726 -0.9726 2.2300 2.2300 2.5884 2.5884 3.9395 3.9395 6.4841 6.4841 8.1735 8.1735 8.9586 8.9586 13.2106 13.2106 k = 0.4542 0.2622 0.3538 ( 2888 PWs) bands (ev): -9.6077 -9.6077 -7.0737 -7.0737 -7.0564 -7.0564 -4.9224 -4.9224 -4.8790 -4.8790 -4.8743 -4.8743 -0.9504 -0.9504 2.1817 2.1817 2.5617 2.5617 3.8806 3.8806 6.5577 6.5577 8.2224 8.2224 8.9986 8.9986 13.1876 13.1876 k = 0.4500 0.2598 0.3674 ( 2894 PWs) bands (ev): -9.6080 -9.6080 -7.0732 -7.0732 -7.0546 -7.0546 -4.9205 -4.9205 -4.8783 -4.8783 -4.8727 -4.8727 -0.9262 -0.9262 2.1296 2.1296 2.5351 2.5351 3.8202 3.8202 6.6345 6.6345 8.2734 8.2734 9.0397 9.0397 13.1550 13.1550 k = 0.4458 0.2574 0.3810 ( 2894 PWs) bands (ev): -9.6083 -9.6083 -7.0727 -7.0727 -7.0526 -7.0526 -4.9186 -4.9186 -4.8776 -4.8776 -4.8708 -4.8708 -0.9002 -0.9002 2.0742 2.0742 2.5087 2.5087 3.7587 3.7587 6.7138 6.7138 8.3262 8.3262 9.0815 9.0815 13.1115 13.1115 k = 0.4417 0.2550 0.3946 ( 2895 PWs) bands (ev): -9.6086 -9.6086 -7.0723 -7.0723 -7.0504 -7.0504 -4.9168 -4.9168 -4.8769 -4.8769 -4.8687 -4.8687 -0.8723 -0.8723 2.0160 2.0160 2.4825 2.4825 3.6966 3.6966 6.7951 6.7951 8.3805 8.3805 9.1234 9.1234 13.0565 13.0565 k = 0.4375 0.2526 0.4082 ( 2895 PWs) bands (ev): -9.6089 -9.6089 -7.0719 -7.0719 -7.0481 -7.0481 -4.9150 -4.9150 -4.8761 -4.8761 -4.8664 -4.8664 -0.8427 -0.8427 1.9559 1.9559 2.4565 2.4565 3.6343 3.6343 6.8779 6.8779 8.4360 8.4360 9.1650 9.1650 12.9908 12.9908 k = 0.4333 0.2502 0.4219 ( 2895 PWs) bands (ev): -9.6093 -9.6093 -7.0715 -7.0715 -7.0457 -7.0457 -4.9134 -4.9134 -4.8754 -4.8754 -4.8638 -4.8638 -0.8115 -0.8115 1.8943 1.8943 2.4307 2.4307 3.5721 3.5721 6.9618 6.9618 8.4924 8.4924 9.2059 9.2059 12.9159 12.9159 k = 0.4292 0.2478 0.4355 ( 2901 PWs) bands (ev): -9.6097 -9.6097 -7.0711 -7.0711 -7.0433 -7.0433 -4.9119 -4.9119 -4.8746 -4.8746 -4.8612 -4.8612 -0.7787 -0.7787 1.8320 1.8320 2.4051 2.4051 3.5103 3.5103 7.0463 7.0463 8.5494 8.5494 9.2457 9.2457 12.8338 12.8338 k = 0.4250 0.2454 0.4491 ( 2897 PWs) bands (ev): -9.6100 -9.6100 -7.0708 -7.0708 -7.0409 -7.0409 -4.9104 -4.9104 -4.8737 -4.8737 -4.8583 -4.8583 -0.7445 -0.7445 1.7694 1.7694 2.3798 2.3798 3.4492 3.4492 7.1308 7.1308 8.6067 8.6067 9.2843 9.2843 12.7466 12.7466 k = 0.4208 0.2430 0.4627 ( 2897 PWs) bands (ev): -9.6104 -9.6104 -7.0705 -7.0705 -7.0384 -7.0384 -4.9092 -4.9092 -4.8729 -4.8729 -4.8554 -4.8554 -0.7091 -0.7091 1.7073 1.7073 2.3546 2.3546 3.3889 3.3889 7.2151 7.2151 8.6640 8.6640 9.3215 9.3215 12.6559 12.6559 k = 0.4167 0.2406 0.4763 ( 2891 PWs) bands (ev): -9.6108 -9.6108 -7.0702 -7.0702 -7.0359 -7.0359 -4.9080 -4.9080 -4.8720 -4.8720 -4.8524 -4.8524 -0.6727 -0.6727 1.6461 1.6461 2.3298 2.3298 3.3298 3.3298 7.2987 7.2987 8.7212 8.7212 9.3572 9.3572 12.5632 12.5632 k = 0.4125 0.2382 0.4899 ( 2897 PWs) bands (ev): -9.6112 -9.6112 -7.0699 -7.0699 -7.0335 -7.0335 -4.9069 -4.9069 -4.8711 -4.8711 -4.8494 -4.8494 -0.6355 -0.6355 1.5865 1.5865 2.3053 2.3053 3.2718 3.2718 7.3811 7.3811 8.7777 8.7777 9.3914 9.3914 12.4698 12.4698 k = 0.4083 0.2358 0.5035 ( 2898 PWs) bands (ev): -9.6117 -9.6117 -7.0696 -7.0696 -7.0311 -7.0311 -4.9060 -4.9060 -4.8702 -4.8702 -4.8464 -4.8464 -0.5977 -0.5977 1.5289 1.5289 2.2812 2.2812 3.2152 3.2152 7.4620 7.4620 8.8333 8.8333 9.4241 9.4241 12.3764 12.3764 k = 0.4042 0.2333 0.5171 ( 2898 PWs) bands (ev): -9.6121 -9.6121 -7.0694 -7.0694 -7.0289 -7.0289 -4.9052 -4.9052 -4.8692 -4.8692 -4.8434 -4.8434 -0.5597 -0.5597 1.4741 1.4741 2.2576 2.2576 3.1601 3.1601 7.5411 7.5411 8.8877 8.8877 9.4555 9.4555 12.2840 12.2840 k = 0.4000 0.2309 0.5307 ( 2900 PWs) bands (ev): -9.6126 -9.6126 -7.0691 -7.0691 -7.0267 -7.0267 -4.9044 -4.9044 -4.8683 -4.8683 -4.8406 -4.8406 -0.5218 -0.5218 1.4225 1.4225 2.2345 2.2345 3.1066 3.1066 7.6179 7.6179 8.9403 8.9403 9.4858 9.4858 12.1932 12.1932 k = 0.3958 0.2285 0.5443 ( 2890 PWs) bands (ev): -9.6131 -9.6131 -7.0689 -7.0689 -7.0246 -7.0246 -4.9037 -4.9037 -4.8674 -4.8674 -4.8379 -4.8379 -0.4844 -0.4844 1.3748 1.3748 2.2121 2.2121 3.0548 3.0548 7.6922 7.6922 8.9908 8.9908 9.5150 9.5150 12.1044 12.1044 k = 0.3917 0.2261 0.5579 ( 2888 PWs) bands (ev): -9.6136 -9.6136 -7.0687 -7.0687 -7.0227 -7.0227 -4.9031 -4.9031 -4.8665 -4.8665 -4.8353 -4.8353 -0.4480 -0.4480 1.3316 1.3316 2.1903 2.1903 3.0047 3.0047 7.7636 7.7636 9.0386 9.0386 9.5436 9.5436 12.0180 12.0180 k = 0.3875 0.2237 0.5715 ( 2888 PWs) bands (ev): -9.6142 -9.6142 -7.0685 -7.0685 -7.0209 -7.0209 -4.9026 -4.9026 -4.8656 -4.8656 -4.8330 -4.8330 -0.4132 -0.4132 1.2937 1.2937 2.1692 2.1692 2.9564 2.9564 7.8319 7.8319 9.0832 9.0832 9.5716 9.5716 11.9344 11.9344 k = 0.3833 0.2213 0.5852 ( 2888 PWs) bands (ev): -9.6148 -9.6148 -7.0683 -7.0683 -7.0193 -7.0193 -4.9022 -4.9022 -4.8648 -4.8648 -4.8309 -4.8309 -0.3804 -0.3804 1.2616 1.2616 2.1490 2.1490 2.9100 2.9100 7.8969 7.8969 9.1241 9.1241 9.5994 9.5994 11.8540 11.8540 k = 0.3792 0.2189 0.5988 ( 2886 PWs) bands (ev): -9.6155 -9.6155 -7.0681 -7.0681 -7.0178 -7.0178 -4.9017 -4.9017 -4.8640 -4.8640 -4.8290 -4.8290 -0.3502 -0.3502 1.2361 1.2361 2.1296 2.1296 2.8656 2.8656 7.9583 7.9583 9.1607 9.1607 9.6271 9.6271 11.7769 11.7769 k = 0.3750 0.2165 0.6124 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.6250-0.0722 0.4082 ( 2882 PWs) bands (ev): -9.6162 -9.6162 -7.0679 -7.0679 -7.0166 -7.0166 -4.9014 -4.9014 -4.8632 -4.8632 -4.8274 -4.8274 -0.3232 -0.3232 1.2177 1.2177 2.1112 2.1112 2.8231 2.8231 8.0159 8.0159 9.1928 9.1928 9.6549 9.6549 11.7034 11.7034 k = 0.6176-0.0849 0.4082 ( 2878 PWs) bands (ev): -9.6176 -9.6176 -7.0676 -7.0676 -7.0146 -7.0146 -4.9008 -4.9008 -4.8619 -4.8619 -4.8249 -4.8249 -0.2780 -0.2780 1.1924 1.1924 2.0797 2.0797 2.7504 2.7504 8.1137 8.1137 9.2440 9.2440 9.7062 9.7062 11.5800 11.5800 k = 0.6103-0.0976 0.4082 ( 2874 PWs) bands (ev): -9.6190 -9.6190 -7.0674 -7.0674 -7.0127 -7.0127 -4.9002 -4.9002 -4.8606 -4.8606 -4.8224 -4.8224 -0.2313 -0.2313 1.1682 1.1682 2.0487 2.0487 2.6786 2.6786 8.2104 8.2104 9.2928 9.2928 9.7610 9.7610 11.4632 11.4632 k = 0.6029-0.1104 0.4082 ( 2886 PWs) bands (ev): -9.6205 -9.6205 -7.0672 -7.0672 -7.0110 -7.0110 -4.8998 -4.8998 -4.8594 -4.8594 -4.8201 -4.8201 -0.1836 -0.1836 1.1453 1.1453 2.0181 2.0181 2.6081 2.6081 8.3050 8.3050 9.3396 9.3396 9.8185 9.8185 11.3531 11.3531 k = 0.5956-0.1231 0.4082 ( 2886 PWs) bands (ev): -9.6220 -9.6220 -7.0669 -7.0669 -7.0092 -7.0092 -4.8994 -4.8994 -4.8581 -4.8581 -4.8178 -4.8178 -0.1350 -0.1350 1.1237 1.1237 1.9880 1.9880 2.5396 2.5396 8.3967 8.3967 9.3848 9.3848 9.8774 9.8774 11.2502 11.2502 k = 0.5882-0.1358 0.4082 ( 2878 PWs) bands (ev): -9.6235 -9.6235 -7.0667 -7.0667 -7.0076 -7.0076 -4.8991 -4.8991 -4.8569 -4.8569 -4.8156 -4.8156 -0.0859 -0.0859 1.1035 1.1035 1.9583 1.9583 2.4734 2.4734 8.4849 8.4849 9.4289 9.4289 9.9363 9.9363 11.1549 11.1549 k = 0.5809-0.1486 0.4082 ( 2888 PWs) bands (ev): -9.6250 -9.6250 -7.0665 -7.0665 -7.0061 -7.0061 -4.8988 -4.8988 -4.8557 -4.8557 -4.8136 -4.8136 -0.0367 -0.0367 1.0846 1.0846 1.9289 1.9289 2.4101 2.4101 8.5685 8.5685 9.4727 9.4727 9.9933 9.9933 11.0676 11.0676 k = 0.5735-0.1613 0.4082 ( 2894 PWs) bands (ev): -9.6265 -9.6265 -7.0663 -7.0663 -7.0047 -7.0047 -4.8986 -4.8986 -4.8546 -4.8546 -4.8117 -4.8117 0.0123 0.0123 1.0671 1.0671 1.8998 1.8998 2.3504 2.3504 8.6468 8.6468 9.5166 9.5166 10.0463 10.0463 10.9893 10.9893 k = 0.5662-0.1741 0.4082 ( 2888 PWs) bands (ev): -9.6279 -9.6279 -7.0661 -7.0661 -7.0034 -7.0034 -4.8984 -4.8984 -4.8536 -4.8536 -4.8099 -4.8099 0.0603 0.0603 1.0512 1.0512 1.8710 1.8710 2.2950 2.2950 8.7188 8.7188 9.5612 9.5612 10.0931 10.0931 10.9210 10.9210 k = 0.5588-0.1868 0.4082 ( 2894 PWs) bands (ev): -9.6292 -9.6292 -7.0660 -7.0660 -7.0022 -7.0022 -4.8983 -4.8983 -4.8526 -4.8526 -4.8083 -4.8083 0.1069 0.1069 1.0367 1.0367 1.8424 1.8424 2.2444 2.2444 8.7840 8.7840 9.6070 9.6070 10.1309 10.1309 10.8641 10.8641 k = 0.5515-0.1995 0.4082 ( 2892 PWs) bands (ev): -9.6304 -9.6304 -7.0659 -7.0659 -7.0011 -7.0011 -4.8981 -4.8981 -4.8517 -4.8517 -4.8068 -4.8068 0.1513 0.1513 1.0238 1.0238 1.8142 1.8142 2.1994 2.1994 8.8417 8.8417 9.6539 9.6539 10.1568 10.1568 10.8200 10.8200 k = 0.5441-0.2123 0.4082 ( 2896 PWs) bands (ev): -9.6314 -9.6314 -7.0658 -7.0658 -7.0002 -7.0002 -4.8980 -4.8980 -4.8509 -4.8509 -4.8056 -4.8056 0.1928 0.1928 1.0125 1.0125 1.7869 1.7869 2.1603 2.1603 8.8917 8.8917 9.7022 9.7022 10.1689 10.1689 10.7895 10.7895 k = 0.5368-0.2250 0.4082 ( 2900 PWs) bands (ev): -9.6324 -9.6324 -7.0657 -7.0657 -6.9995 -6.9995 -4.8980 -4.8980 -4.8502 -4.8502 -4.8045 -4.8045 0.2304 0.2304 1.0027 1.0027 1.7610 1.7610 2.1274 2.1274 8.9336 8.9336 9.7516 9.7516 10.1663 10.1663 10.7719 10.7719 k = 0.5294-0.2377 0.4082 ( 2902 PWs) bands (ev): -9.6331 -9.6331 -7.0656 -7.0656 -6.9988 -6.9988 -4.8979 -4.8979 -4.8497 -4.8497 -4.8036 -4.8036 0.2631 0.2631 0.9947 0.9947 1.7376 1.7376 2.1008 2.1008 8.9675 8.9675 9.8016 9.8016 10.1502 10.1502 10.7648 10.7648 k = 0.5221-0.2505 0.4082 ( 2900 PWs) bands (ev): -9.6338 -9.6338 -7.0655 -7.0655 -6.9983 -6.9983 -4.8979 -4.8979 -4.8492 -4.8492 -4.8029 -4.8029 0.2900 0.2900 0.9883 0.9883 1.7177 1.7177 2.0804 2.0804 8.9937 8.9937 9.8517 9.8517 10.1232 10.1232 10.7645 10.7645 k = 0.5147-0.2632 0.4082 ( 2894 PWs) bands (ev): -9.6342 -9.6342 -7.0655 -7.0655 -6.9979 -6.9979 -4.8978 -4.8978 -4.8489 -4.8489 -4.8023 -4.8023 0.3101 0.3101 0.9838 0.9838 1.7025 1.7025 2.0661 2.0661 9.0121 9.0121 9.9012 9.9012 10.0886 10.0886 10.7673 10.7673 k = 0.5074-0.2759 0.4082 ( 2886 PWs) bands (ev): -9.6345 -9.6345 -7.0654 -7.0654 -6.9977 -6.9977 -4.8978 -4.8978 -4.8486 -4.8486 -4.8020 -4.8020 0.3225 0.3225 0.9810 0.9810 1.6929 1.6929 2.0576 2.0576 9.0231 9.0231 9.9483 9.9483 10.0496 10.0496 10.7702 10.7702 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -9.6346 -9.6346 -7.0654 -7.0654 -6.9976 -6.9976 -4.8978 -4.8978 -4.8485 -4.8485 -4.8019 -4.8019 0.3267 0.3267 0.9801 0.9801 1.6896 1.6896 2.0548 2.0548 9.0268 9.0268 9.9797 9.9797 10.0207 10.0207 10.7713 10.7713 Writing output data file TlBr.save init_run : 0.14s CPU 0.51s WALL ( 1 calls) electrons : 50.84s CPU 53.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 50.84s CPU 52.99s 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 : 0.04s CPU 0.04s WALL ( 320 calls) cegterg : 46.89s CPU 47.60s WALL ( 404 calls) Called by sum_band: Called by *egterg: h_psi : 25.99s CPU 26.81s WALL ( 6533 calls) s_psi : 0.58s CPU 0.56s WALL ( 6533 calls) g_psi : 0.06s CPU 0.06s WALL ( 5809 calls) cdiaghg : 20.05s CPU 20.22s WALL ( 6129 calls) cegterg:over : 1.39s CPU 1.25s WALL ( 5809 calls) cegterg:upda : 0.96s CPU 1.00s WALL ( 5809 calls) cegterg:last : 0.46s CPU 0.45s WALL ( 860 calls) cdiaghg:chol : 1.10s CPU 1.02s WALL ( 6129 calls) cdiaghg:inve : 0.43s CPU 0.47s WALL ( 6129 calls) cdiaghg:para : 1.21s CPU 1.22s WALL ( 12258 calls) Called by h_psi: h_psi:vloc : 24.65s CPU 25.48s WALL ( 6533 calls) h_psi:vnl : 1.33s CPU 1.30s WALL ( 6533 calls) add_vuspsi : 0.70s CPU 0.66s WALL ( 6533 calls) General routines calbec : 0.62s CPU 0.62s WALL ( 6533 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 23.38s CPU 24.04s WALL ( 312708 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.11s WALL ( 640 calls) Parallel routines fft_scatter : 8.50s CPU 8.81s WALL ( 312731 calls) PWSCF : 0m58.93s CPU 1m30.68s WALL This run was terminated on: 16: 6:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=