Program PWSCF v.5.1.1 starts on 22Jul2015 at 4:21: 7 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: ./La5Bi3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 19 2721 2721 389 Max 73 73 20 2724 2724 394 Sum 4591 4591 1261 174219 174219 25049 bravais-lattice index = 14 lattice parameter (alat) = 18.2519 a.u. unit-cell volume = 3651.1259 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.251918 celldm(2)= 1.000000 celldm(3)= 0.693379 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.693379 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.442213 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 185 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 2) = ( 0.0263158 0.0151934 -0.0000000), wk = 0.0054054 k( 3) = ( 0.0526316 0.0303869 -0.0000000), wk = 0.0054054 k( 4) = ( 0.0789474 0.0455803 -0.0000000), wk = 0.0054054 k( 5) = ( 0.1052632 0.0607737 -0.0000000), wk = 0.0054054 k( 6) = ( 0.1315790 0.0759671 -0.0000000), wk = 0.0054054 k( 7) = ( 0.1578947 0.0911606 -0.0000000), wk = 0.0054054 k( 8) = ( 0.1842105 0.1063540 -0.0000000), wk = 0.0054054 k( 9) = ( 0.2105263 0.1215474 -0.0000000), wk = 0.0054054 k( 10) = ( 0.2368421 0.1367409 -0.0000000), wk = 0.0054054 k( 11) = ( 0.2631579 0.1519343 -0.0000000), wk = 0.0054054 k( 12) = ( 0.2894737 0.1671277 -0.0000000), wk = 0.0054054 k( 13) = ( 0.3157895 0.1823211 -0.0000000), wk = 0.0054054 k( 14) = ( 0.3421053 0.1975146 -0.0000000), wk = 0.0054054 k( 15) = ( 0.3684211 0.2127080 -0.0000000), wk = 0.0054054 k( 16) = ( 0.3947368 0.2279014 -0.0000000), wk = 0.0054054 k( 17) = ( 0.4210526 0.2430948 -0.0000000), wk = 0.0054054 k( 18) = ( 0.4473684 0.2582883 -0.0000000), wk = 0.0054054 k( 19) = ( 0.4736842 0.2734817 -0.0000000), wk = 0.0054054 k( 20) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0054054 k( 21) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0054054 k( 22) = ( 0.4848485 0.3149183 -0.0000000), wk = 0.0054054 k( 23) = ( 0.4696970 0.3411615 -0.0000000), wk = 0.0054054 k( 24) = ( 0.4545455 0.3674047 -0.0000000), wk = 0.0054054 k( 25) = ( 0.4393939 0.3936479 -0.0000000), wk = 0.0054054 k( 26) = ( 0.4242424 0.4198911 -0.0000000), wk = 0.0054054 k( 27) = ( 0.4090909 0.4461343 -0.0000000), wk = 0.0054054 k( 28) = ( 0.3939394 0.4723775 -0.0000000), wk = 0.0054054 k( 29) = ( 0.3787879 0.4986207 -0.0000000), wk = 0.0054054 k( 30) = ( 0.3636364 0.5248639 -0.0000000), wk = 0.0054054 k( 31) = ( 0.3484849 0.5511071 -0.0000000), wk = 0.0054054 k( 32) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0054054 k( 33) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0054054 k( 34) = ( 0.3181818 0.5511071 -0.0000000), wk = 0.0054054 k( 35) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0054054 k( 36) = ( 0.2878788 0.4986207 -0.0000000), wk = 0.0054054 k( 37) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0054054 k( 38) = ( 0.2575758 0.4461343 -0.0000000), wk = 0.0054054 k( 39) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0054054 k( 40) = ( 0.2272727 0.3936479 -0.0000000), wk = 0.0054054 k( 41) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0054054 k( 42) = ( 0.1969697 0.3411615 -0.0000000), wk = 0.0054054 k( 43) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0054054 k( 44) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0054054 k( 45) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0054054 k( 46) = ( 0.1363636 0.2361888 -0.0000000), wk = 0.0054054 k( 47) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0054054 k( 48) = ( 0.1060606 0.1837024 -0.0000000), wk = 0.0054054 k( 49) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0054054 k( 50) = ( 0.0757576 0.1312160 -0.0000000), wk = 0.0054054 k( 51) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0054054 k( 52) = ( 0.0454546 0.0787296 -0.0000000), wk = 0.0054054 k( 53) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0054054 k( 54) = ( 0.0151515 0.0262432 -0.0000000), wk = 0.0054054 k( 55) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 56) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 57) = ( 0.0000000 0.0000000 0.0300461), wk = 0.0054054 k( 58) = ( 0.0000000 0.0000000 0.0600922), wk = 0.0054054 k( 59) = ( 0.0000000 0.0000000 0.0901383), wk = 0.0054054 k( 60) = ( 0.0000000 0.0000000 0.1201844), wk = 0.0054054 k( 61) = ( 0.0000000 0.0000000 0.1502305), wk = 0.0054054 k( 62) = ( 0.0000000 0.0000000 0.1802766), wk = 0.0054054 k( 63) = ( 0.0000000 0.0000000 0.2103227), wk = 0.0054054 k( 64) = ( 0.0000000 0.0000000 0.2403688), wk = 0.0054054 k( 65) = ( 0.0000000 0.0000000 0.2704149), wk = 0.0054054 k( 66) = ( 0.0000000 0.0000000 0.3004610), wk = 0.0054054 k( 67) = ( 0.0000000 0.0000000 0.3305071), wk = 0.0054054 k( 68) = ( 0.0000000 0.0000000 0.3605532), wk = 0.0054054 k( 69) = ( 0.0000000 0.0000000 0.3905993), wk = 0.0054054 k( 70) = ( 0.0000000 0.0000000 0.4206454), wk = 0.0054054 k( 71) = ( 0.0000000 0.0000000 0.4506915), wk = 0.0054054 k( 72) = ( 0.0000000 0.0000000 0.4807376), wk = 0.0054054 k( 73) = ( 0.0000000 0.0000000 0.5107838), wk = 0.0054054 k( 74) = ( 0.0000000 0.0000000 0.5408298), wk = 0.0054054 k( 75) = ( 0.0000000 0.0000000 0.5708759), wk = 0.0054054 k( 76) = ( 0.0000000 0.0000000 0.6009221), wk = 0.0054054 k( 77) = ( 0.0000000 0.0000000 0.6309682), wk = 0.0054054 k( 78) = ( 0.0000000 0.0000000 0.6610143), wk = 0.0054054 k( 79) = ( 0.0000000 0.0000000 0.6910604), wk = 0.0054054 k( 80) = ( 0.0000000 0.0000000 0.7211065), wk = 0.0054054 k( 81) = ( 0.0000000 0.0000000 0.7211065), wk = 0.0054054 k( 82) = ( 0.0263158 0.0151934 0.7211065), wk = 0.0054054 k( 83) = ( 0.0526316 0.0303869 0.7211065), wk = 0.0054054 k( 84) = ( 0.0789474 0.0455803 0.7211065), wk = 0.0054054 k( 85) = ( 0.1052632 0.0607737 0.7211065), wk = 0.0054054 k( 86) = ( 0.1315790 0.0759671 0.7211065), wk = 0.0054054 k( 87) = ( 0.1578947 0.0911606 0.7211065), wk = 0.0054054 k( 88) = ( 0.1842105 0.1063540 0.7211065), wk = 0.0054054 k( 89) = ( 0.2105263 0.1215474 0.7211065), wk = 0.0054054 k( 90) = ( 0.2368421 0.1367409 0.7211065), wk = 0.0054054 k( 91) = ( 0.2631579 0.1519343 0.7211065), wk = 0.0054054 k( 92) = ( 0.2894737 0.1671277 0.7211065), wk = 0.0054054 k( 93) = ( 0.3157895 0.1823211 0.7211065), wk = 0.0054054 k( 94) = ( 0.3421053 0.1975146 0.7211065), wk = 0.0054054 k( 95) = ( 0.3684211 0.2127080 0.7211065), wk = 0.0054054 k( 96) = ( 0.3947368 0.2279014 0.7211065), wk = 0.0054054 k( 97) = ( 0.4210526 0.2430948 0.7211065), wk = 0.0054054 k( 98) = ( 0.4473684 0.2582883 0.7211065), wk = 0.0054054 k( 99) = ( 0.4736842 0.2734817 0.7211065), wk = 0.0054054 k( 100) = ( 0.5000000 0.2886751 0.7211065), wk = 0.0054054 k( 101) = ( 0.5000000 0.2886751 0.7211065), wk = 0.0054054 k( 102) = ( 0.4848485 0.3149183 0.7211065), wk = 0.0054054 k( 103) = ( 0.4696970 0.3411615 0.7211065), wk = 0.0054054 k( 104) = ( 0.4545455 0.3674047 0.7211065), wk = 0.0054054 k( 105) = ( 0.4393939 0.3936479 0.7211065), wk = 0.0054054 k( 106) = ( 0.4242424 0.4198911 0.7211065), wk = 0.0054054 k( 107) = ( 0.4090909 0.4461343 0.7211065), wk = 0.0054054 k( 108) = ( 0.3939394 0.4723775 0.7211065), wk = 0.0054054 k( 109) = ( 0.3787879 0.4986207 0.7211065), wk = 0.0054054 k( 110) = ( 0.3636364 0.5248639 0.7211065), wk = 0.0054054 k( 111) = ( 0.3484849 0.5511071 0.7211065), wk = 0.0054054 k( 112) = ( 0.3333333 0.5773503 0.7211065), wk = 0.0054054 k( 113) = ( 0.3333333 0.5773503 0.7211065), wk = 0.0054054 k( 114) = ( 0.3181818 0.5511071 0.7211065), wk = 0.0054054 k( 115) = ( 0.3030303 0.5248639 0.7211065), wk = 0.0054054 k( 116) = ( 0.2878788 0.4986207 0.7211065), wk = 0.0054054 k( 117) = ( 0.2727273 0.4723775 0.7211065), wk = 0.0054054 k( 118) = ( 0.2575758 0.4461343 0.7211065), wk = 0.0054054 k( 119) = ( 0.2424242 0.4198911 0.7211065), wk = 0.0054054 k( 120) = ( 0.2272727 0.3936479 0.7211065), wk = 0.0054054 k( 121) = ( 0.2121212 0.3674047 0.7211065), wk = 0.0054054 k( 122) = ( 0.1969697 0.3411615 0.7211065), wk = 0.0054054 k( 123) = ( 0.1818182 0.3149183 0.7211065), wk = 0.0054054 k( 124) = ( 0.1666667 0.2886751 0.7211065), wk = 0.0054054 k( 125) = ( 0.1515151 0.2624319 0.7211065), wk = 0.0054054 k( 126) = ( 0.1363636 0.2361888 0.7211065), wk = 0.0054054 k( 127) = ( 0.1212121 0.2099456 0.7211065), wk = 0.0054054 k( 128) = ( 0.1060606 0.1837024 0.7211065), wk = 0.0054054 k( 129) = ( 0.0909091 0.1574592 0.7211065), wk = 0.0054054 k( 130) = ( 0.0757576 0.1312160 0.7211065), wk = 0.0054054 k( 131) = ( 0.0606061 0.1049728 0.7211065), wk = 0.0054054 k( 132) = ( 0.0454546 0.0787296 0.7211065), wk = 0.0054054 k( 133) = ( 0.0303030 0.0524864 0.7211065), wk = 0.0054054 k( 134) = ( 0.0151515 0.0262432 0.7211065), wk = 0.0054054 k( 135) = ( 0.0000000 0.0000000 0.7211065), wk = 0.0054054 k( 136) = ( 0.5000000 0.2886751 0.7211065), wk = 0.0054054 k( 137) = ( 0.5000000 0.2886751 0.6910604), wk = 0.0054054 k( 138) = ( 0.5000000 0.2886751 0.6610143), wk = 0.0054054 k( 139) = ( 0.5000000 0.2886751 0.6309682), wk = 0.0054054 k( 140) = ( 0.5000000 0.2886751 0.6009221), wk = 0.0054054 k( 141) = ( 0.5000000 0.2886751 0.5708759), wk = 0.0054054 k( 142) = ( 0.5000000 0.2886751 0.5408298), wk = 0.0054054 k( 143) = ( 0.5000000 0.2886751 0.5107838), wk = 0.0054054 k( 144) = ( 0.5000000 0.2886751 0.4807376), wk = 0.0054054 k( 145) = ( 0.5000000 0.2886751 0.4506915), wk = 0.0054054 k( 146) = ( 0.5000000 0.2886751 0.4206454), wk = 0.0054054 k( 147) = ( 0.5000000 0.2886751 0.3905993), wk = 0.0054054 k( 148) = ( 0.5000000 0.2886751 0.3605532), wk = 0.0054054 k( 149) = ( 0.5000000 0.2886751 0.3305071), wk = 0.0054054 k( 150) = ( 0.5000000 0.2886751 0.3004610), wk = 0.0054054 k( 151) = ( 0.5000000 0.2886751 0.2704149), wk = 0.0054054 k( 152) = ( 0.5000000 0.2886751 0.2403688), wk = 0.0054054 k( 153) = ( 0.5000000 0.2886751 0.2103227), wk = 0.0054054 k( 154) = ( 0.5000000 0.2886751 0.1802766), wk = 0.0054054 k( 155) = ( 0.5000000 0.2886751 0.1502305), wk = 0.0054054 k( 156) = ( 0.5000000 0.2886751 0.1201844), wk = 0.0054054 k( 157) = ( 0.5000000 0.2886751 0.0901383), wk = 0.0054054 k( 158) = ( 0.5000000 0.2886751 0.0600922), wk = 0.0054054 k( 159) = ( 0.5000000 0.2886751 0.0300461), wk = 0.0054054 k( 160) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0054054 k( 161) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0054054 k( 162) = ( 0.3333333 0.5773503 0.0300461), wk = 0.0054054 k( 163) = ( 0.3333333 0.5773503 0.0600922), wk = 0.0054054 k( 164) = ( 0.3333333 0.5773503 0.0901383), wk = 0.0054054 k( 165) = ( 0.3333333 0.5773503 0.1201844), wk = 0.0054054 k( 166) = ( 0.3333333 0.5773503 0.1502305), wk = 0.0054054 k( 167) = ( 0.3333333 0.5773503 0.1802766), wk = 0.0054054 k( 168) = ( 0.3333333 0.5773503 0.2103227), wk = 0.0054054 k( 169) = ( 0.3333333 0.5773503 0.2403688), wk = 0.0054054 k( 170) = ( 0.3333333 0.5773503 0.2704149), wk = 0.0054054 k( 171) = ( 0.3333333 0.5773503 0.3004610), wk = 0.0054054 k( 172) = ( 0.3333333 0.5773503 0.3305071), wk = 0.0054054 k( 173) = ( 0.3333333 0.5773503 0.3605532), wk = 0.0054054 k( 174) = ( 0.3333333 0.5773503 0.3905993), wk = 0.0054054 k( 175) = ( 0.3333333 0.5773503 0.4206454), wk = 0.0054054 k( 176) = ( 0.3333333 0.5773503 0.4506915), wk = 0.0054054 k( 177) = ( 0.3333333 0.5773503 0.4807376), wk = 0.0054054 k( 178) = ( 0.3333333 0.5773503 0.5107838), wk = 0.0054054 k( 179) = ( 0.3333333 0.5773503 0.5408298), wk = 0.0054054 k( 180) = ( 0.3333333 0.5773503 0.5708759), wk = 0.0054054 k( 181) = ( 0.3333333 0.5773503 0.6009221), wk = 0.0054054 k( 182) = ( 0.3333333 0.5773503 0.6309682), wk = 0.0054054 k( 183) = ( 0.3333333 0.5773503 0.6610143), wk = 0.0054054 k( 184) = ( 0.3333333 0.5773503 0.6910604), wk = 0.0054054 k( 185) = ( 0.3333333 0.5773503 0.7211065), wk = 0.0054054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 2) = ( 0.0263158 0.0000000 0.0000000), wk = 0.0054054 k( 3) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0054054 k( 4) = ( 0.0789474 0.0000000 0.0000000), wk = 0.0054054 k( 5) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0054054 k( 6) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0054054 k( 7) = ( 0.1578947 0.0000000 0.0000000), wk = 0.0054054 k( 8) = ( 0.1842105 0.0000000 0.0000000), wk = 0.0054054 k( 9) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0054054 k( 10) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0054054 k( 11) = ( 0.2631579 0.0000000 0.0000000), wk = 0.0054054 k( 12) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0054054 k( 13) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0054054 k( 14) = ( 0.3421053 -0.0000000 0.0000000), wk = 0.0054054 k( 15) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0054054 k( 16) = ( 0.3947368 0.0000000 0.0000000), wk = 0.0054054 k( 17) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0054054 k( 18) = ( 0.4473684 0.0000000 0.0000000), wk = 0.0054054 k( 19) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0054054 k( 20) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0054054 k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0054054 k( 22) = ( 0.4848485 0.0303030 0.0000000), wk = 0.0054054 k( 23) = ( 0.4696970 0.0606061 0.0000000), wk = 0.0054054 k( 24) = ( 0.4545455 0.0909091 0.0000000), wk = 0.0054054 k( 25) = ( 0.4393939 0.1212121 0.0000000), wk = 0.0054054 k( 26) = ( 0.4242424 0.1515151 0.0000000), wk = 0.0054054 k( 27) = ( 0.4090909 0.1818182 0.0000000), wk = 0.0054054 k( 28) = ( 0.3939394 0.2121212 0.0000000), wk = 0.0054054 k( 29) = ( 0.3787879 0.2424242 0.0000000), wk = 0.0054054 k( 30) = ( 0.3636364 0.2727273 0.0000000), wk = 0.0054054 k( 31) = ( 0.3484849 0.3030303 0.0000000), wk = 0.0054054 k( 32) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0054054 k( 33) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0054054 k( 34) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0054054 k( 35) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0054054 k( 36) = ( 0.2878788 0.2878788 0.0000000), wk = 0.0054054 k( 37) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0054054 k( 38) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0054054 k( 39) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0054054 k( 40) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0054054 k( 41) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0054054 k( 42) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0054054 k( 43) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0054054 k( 44) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0054054 k( 45) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0054054 k( 46) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0054054 k( 47) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0054054 k( 48) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0054054 k( 49) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0054054 k( 50) = ( 0.0757576 0.0757576 0.0000000), wk = 0.0054054 k( 51) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0054054 k( 52) = ( 0.0454546 0.0454546 -0.0000000), wk = 0.0054054 k( 53) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0054054 k( 54) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0054054 k( 55) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 56) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0054054 k( 57) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0054054 k( 58) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0054054 k( 59) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0054054 k( 60) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0054054 k( 61) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0054054 k( 62) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0054054 k( 63) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0054054 k( 64) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0054054 k( 65) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0054054 k( 66) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0054054 k( 67) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0054054 k( 68) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0054054 k( 69) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0054054 k( 70) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0054054 k( 71) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0054054 k( 72) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0054054 k( 73) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0054054 k( 74) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0054054 k( 75) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0054054 k( 76) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0054054 k( 77) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0054054 k( 78) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0054054 k( 79) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0054054 k( 80) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0054054 k( 81) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0054054 k( 82) = ( 0.0263158 0.0000000 0.5000000), wk = 0.0054054 k( 83) = ( 0.0526316 0.0000000 0.5000000), wk = 0.0054054 k( 84) = ( 0.0789474 0.0000000 0.5000000), wk = 0.0054054 k( 85) = ( 0.1052632 0.0000000 0.5000000), wk = 0.0054054 k( 86) = ( 0.1315790 0.0000000 0.5000000), wk = 0.0054054 k( 87) = ( 0.1578947 0.0000000 0.5000000), wk = 0.0054054 k( 88) = ( 0.1842105 0.0000000 0.5000000), wk = 0.0054054 k( 89) = ( 0.2105263 0.0000000 0.5000000), wk = 0.0054054 k( 90) = ( 0.2368421 0.0000000 0.5000000), wk = 0.0054054 k( 91) = ( 0.2631579 0.0000000 0.5000000), wk = 0.0054054 k( 92) = ( 0.2894737 0.0000000 0.5000000), wk = 0.0054054 k( 93) = ( 0.3157895 0.0000000 0.5000000), wk = 0.0054054 k( 94) = ( 0.3421053 -0.0000000 0.5000000), wk = 0.0054054 k( 95) = ( 0.3684211 0.0000000 0.5000000), wk = 0.0054054 k( 96) = ( 0.3947368 0.0000000 0.5000000), wk = 0.0054054 k( 97) = ( 0.4210526 0.0000000 0.5000000), wk = 0.0054054 k( 98) = ( 0.4473684 0.0000000 0.5000000), wk = 0.0054054 k( 99) = ( 0.4736842 0.0000000 0.5000000), wk = 0.0054054 k( 100) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0054054 k( 101) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0054054 k( 102) = ( 0.4848485 0.0303030 0.5000000), wk = 0.0054054 k( 103) = ( 0.4696970 0.0606061 0.5000000), wk = 0.0054054 k( 104) = ( 0.4545455 0.0909091 0.5000000), wk = 0.0054054 k( 105) = ( 0.4393939 0.1212121 0.5000000), wk = 0.0054054 k( 106) = ( 0.4242424 0.1515151 0.5000000), wk = 0.0054054 k( 107) = ( 0.4090909 0.1818182 0.5000000), wk = 0.0054054 k( 108) = ( 0.3939394 0.2121212 0.5000000), wk = 0.0054054 k( 109) = ( 0.3787879 0.2424242 0.5000000), wk = 0.0054054 k( 110) = ( 0.3636364 0.2727273 0.5000000), wk = 0.0054054 k( 111) = ( 0.3484849 0.3030303 0.5000000), wk = 0.0054054 k( 112) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0054054 k( 113) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0054054 k( 114) = ( 0.3181818 0.3181818 0.5000000), wk = 0.0054054 k( 115) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0054054 k( 116) = ( 0.2878788 0.2878788 0.5000000), wk = 0.0054054 k( 117) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0054054 k( 118) = ( 0.2575758 0.2575758 0.5000000), wk = 0.0054054 k( 119) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0054054 k( 120) = ( 0.2272727 0.2272727 0.5000000), wk = 0.0054054 k( 121) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0054054 k( 122) = ( 0.1969697 0.1969697 0.5000000), wk = 0.0054054 k( 123) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0054054 k( 124) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0054054 k( 125) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0054054 k( 126) = ( 0.1363636 0.1363636 0.5000000), wk = 0.0054054 k( 127) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0054054 k( 128) = ( 0.1060606 0.1060606 0.5000000), wk = 0.0054054 k( 129) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0054054 k( 130) = ( 0.0757576 0.0757576 0.5000000), wk = 0.0054054 k( 131) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0054054 k( 132) = ( 0.0454546 0.0454546 0.5000000), wk = 0.0054054 k( 133) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0054054 k( 134) = ( 0.0151515 0.0151515 0.5000000), wk = 0.0054054 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0054054 k( 136) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0054054 k( 137) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0054054 k( 138) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0054054 k( 139) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0054054 k( 140) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0054054 k( 141) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0054054 k( 142) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0054054 k( 143) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0054054 k( 144) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0054054 k( 145) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0054054 k( 146) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0054054 k( 147) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0054054 k( 148) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0054054 k( 149) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0054054 k( 150) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0054054 k( 151) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0054054 k( 152) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0054054 k( 153) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0054054 k( 154) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0054054 k( 155) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0054054 k( 156) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0054054 k( 157) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0054054 k( 158) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0054054 k( 159) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0054054 k( 160) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0054054 k( 161) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0054054 k( 162) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0054054 k( 163) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0054054 k( 164) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0054054 k( 165) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0054054 k( 166) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0054054 k( 167) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0054054 k( 168) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0054054 k( 169) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0054054 k( 170) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0054054 k( 171) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0054054 k( 172) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0054054 k( 173) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0054054 k( 174) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0054054 k( 175) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0054054 k( 176) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0054054 k( 177) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0054054 k( 178) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0054054 k( 179) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0054054 k( 180) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0054054 k( 181) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0054054 k( 182) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0054054 k( 183) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0054054 k( 184) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0054054 k( 185) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0054054 Dense grid: 174219 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 694, 72) NL pseudopotentials 2.10 Mb ( 347, 396) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2724) G-vector shells 0.01 Mb ( 1298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 694, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.87 Mb ( 396, 2, 72) The potential is recalculated from file : ./La5Bi3.save/charge-density.dat Starting wfc are 228 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.0 secs Computing kpt #: 2 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 18.4 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.8 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 35.1 secs Computing kpt #: 5 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 43.2 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 51.5 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.9 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 68.3 secs Computing kpt #: 9 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 76.6 secs Computing kpt #: 10 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.9 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.1 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 101.3 secs Computing kpt #: 13 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.4 secs Computing kpt #: 14 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 117.6 secs Computing kpt #: 15 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.8 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 134.1 secs Computing kpt #: 17 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 142.1 secs Computing kpt #: 18 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 150.2 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 158.2 secs Computing kpt #: 20 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 166.1 secs Computing kpt #: 21 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 174.1 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.1 secs Computing kpt #: 23 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 190.2 secs Computing kpt #: 24 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.3 secs Computing kpt #: 25 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 206.4 secs Computing kpt #: 26 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 214.5 secs Computing kpt #: 27 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 222.6 secs Computing kpt #: 28 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 230.9 secs Computing kpt #: 29 total cpu time spent up to now is 238.9 secs Computing kpt #: 30 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 247.1 secs Computing kpt #: 31 total cpu time spent up to now is 255.0 secs Computing kpt #: 32 total cpu time spent up to now is 262.7 secs Computing kpt #: 33 total cpu time spent up to now is 270.4 secs Computing kpt #: 34 total cpu time spent up to now is 278.2 secs Computing kpt #: 35 total cpu time spent up to now is 286.3 secs Computing kpt #: 36 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 294.4 secs Computing kpt #: 37 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 302.5 secs Computing kpt #: 38 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 310.7 secs Computing kpt #: 39 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 318.8 secs Computing kpt #: 40 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 326.9 secs Computing kpt #: 41 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 335.0 secs Computing kpt #: 42 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 343.1 secs Computing kpt #: 43 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 351.2 secs Computing kpt #: 44 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 359.4 secs Computing kpt #: 45 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 367.6 secs Computing kpt #: 46 total cpu time spent up to now is 375.8 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 384.2 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 392.7 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 401.0 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 409.4 secs Computing kpt #: 51 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 417.6 secs Computing kpt #: 52 total cpu time spent up to now is 425.8 secs Computing kpt #: 53 total cpu time spent up to now is 433.7 secs Computing kpt #: 54 total cpu time spent up to now is 442.0 secs Computing kpt #: 55 total cpu time spent up to now is 450.1 secs Computing kpt #: 56 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 458.3 secs Computing kpt #: 57 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 466.7 secs Computing kpt #: 58 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 475.0 secs Computing kpt #: 59 total cpu time spent up to now is 482.8 secs Computing kpt #: 60 total cpu time spent up to now is 490.3 secs Computing kpt #: 61 total cpu time spent up to now is 497.9 secs Computing kpt #: 62 total cpu time spent up to now is 505.9 secs Computing kpt #: 63 total cpu time spent up to now is 514.0 secs Computing kpt #: 64 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 522.4 secs Computing kpt #: 65 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 531.0 secs Computing kpt #: 66 c_bands: 5 eigenvalues not converged total cpu time spent up to now is 539.7 secs Computing kpt #: 67 c_bands: 6 eigenvalues not converged total cpu time spent up to now is 548.6 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 557.2 secs Computing kpt #: 69 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 565.9 secs Computing kpt #: 70 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 574.6 secs Computing kpt #: 71 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 583.1 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 591.6 secs Computing kpt #: 73 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 600.2 secs Computing kpt #: 74 total cpu time spent up to now is 608.4 secs Computing kpt #: 75 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 616.9 secs Computing kpt #: 76 total cpu time spent up to now is 624.4 secs Computing kpt #: 77 total cpu time spent up to now is 631.4 secs Computing kpt #: 78 total cpu time spent up to now is 638.0 secs Computing kpt #: 79 total cpu time spent up to now is 644.4 secs Computing kpt #: 80 total cpu time spent up to now is 650.7 secs Computing kpt #: 81 total cpu time spent up to now is 657.0 secs Computing kpt #: 82 total cpu time spent up to now is 663.3 secs Computing kpt #: 83 total cpu time spent up to now is 669.7 secs Computing kpt #: 84 total cpu time spent up to now is 676.4 secs Computing kpt #: 85 total cpu time spent up to now is 683.0 secs Computing kpt #: 86 total cpu time spent up to now is 689.7 secs Computing kpt #: 87 total cpu time spent up to now is 696.6 secs Computing kpt #: 88 total cpu time spent up to now is 703.7 secs Computing kpt #: 89 total cpu time spent up to now is 710.8 secs Computing kpt #: 90 total cpu time spent up to now is 718.4 secs Computing kpt #: 91 total cpu time spent up to now is 726.3 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 735.1 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 743.9 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 752.8 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 761.5 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 770.3 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 779.1 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 788.0 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 797.2 secs Computing kpt #: 100 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 806.1 secs Computing kpt #: 101 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 815.0 secs Computing kpt #: 102 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 823.9 secs Computing kpt #: 103 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 832.8 secs Computing kpt #: 104 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 841.6 secs Computing kpt #: 105 total cpu time spent up to now is 849.6 secs Computing kpt #: 106 total cpu time spent up to now is 857.2 secs Computing kpt #: 107 total cpu time spent up to now is 864.7 secs Computing kpt #: 108 total cpu time spent up to now is 871.5 secs Computing kpt #: 109 total cpu time spent up to now is 878.2 secs Computing kpt #: 110 total cpu time spent up to now is 884.9 secs Computing kpt #: 111 total cpu time spent up to now is 891.5 secs Computing kpt #: 112 total cpu time spent up to now is 898.2 secs Computing kpt #: 113 total cpu time spent up to now is 904.8 secs Computing kpt #: 114 total cpu time spent up to now is 911.5 secs Computing kpt #: 115 total cpu time spent up to now is 918.1 secs Computing kpt #: 116 total cpu time spent up to now is 925.0 secs Computing kpt #: 117 total cpu time spent up to now is 931.8 secs Computing kpt #: 118 total cpu time spent up to now is 939.2 secs Computing kpt #: 119 total cpu time spent up to now is 946.9 secs Computing kpt #: 120 total cpu time spent up to now is 955.2 secs Computing kpt #: 121 total cpu time spent up to now is 963.4 secs Computing kpt #: 122 total cpu time spent up to now is 971.6 secs Computing kpt #: 123 total cpu time spent up to now is 979.3 secs Computing kpt #: 124 total cpu time spent up to now is 987.0 secs Computing kpt #: 125 total cpu time spent up to now is 994.6 secs Computing kpt #: 126 total cpu time spent up to now is 1002.2 secs Computing kpt #: 127 total cpu time spent up to now is 1009.4 secs Computing kpt #: 128 total cpu time spent up to now is 1016.3 secs Computing kpt #: 129 total cpu time spent up to now is 1023.0 secs Computing kpt #: 130 total cpu time spent up to now is 1029.6 secs Computing kpt #: 131 total cpu time spent up to now is 1036.3 secs Computing kpt #: 132 total cpu time spent up to now is 1042.6 secs Computing kpt #: 133 total cpu time spent up to now is 1049.3 secs Computing kpt #: 134 total cpu time spent up to now is 1055.7 secs Computing kpt #: 135 total cpu time spent up to now is 1062.1 secs Computing kpt #: 136 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1071.2 secs Computing kpt #: 137 total cpu time spent up to now is 1079.3 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1087.8 secs Computing kpt #: 139 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1096.3 secs Computing kpt #: 140 total cpu time spent up to now is 1104.6 secs Computing kpt #: 141 total cpu time spent up to now is 1112.9 secs Computing kpt #: 142 total cpu time spent up to now is 1120.8 secs Computing kpt #: 143 total cpu time spent up to now is 1128.2 secs Computing kpt #: 144 total cpu time spent up to now is 1135.3 secs Computing kpt #: 145 total cpu time spent up to now is 1141.9 secs Computing kpt #: 146 total cpu time spent up to now is 1148.4 secs Computing kpt #: 147 total cpu time spent up to now is 1154.8 secs Computing kpt #: 148 total cpu time spent up to now is 1161.4 secs Computing kpt #: 149 total cpu time spent up to now is 1168.4 secs Computing kpt #: 150 total cpu time spent up to now is 1175.9 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1184.0 secs Computing kpt #: 152 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1192.0 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1200.0 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1208.1 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1216.1 secs Computing kpt #: 156 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1224.2 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1232.4 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1240.5 secs Computing kpt #: 159 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1248.7 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1256.8 secs Computing kpt #: 161 total cpu time spent up to now is 1264.7 secs Computing kpt #: 162 total cpu time spent up to now is 1272.8 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1280.9 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1289.2 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1297.4 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1305.5 secs Computing kpt #: 167 total cpu time spent up to now is 1313.3 secs Computing kpt #: 168 total cpu time spent up to now is 1320.0 secs Computing kpt #: 169 total cpu time spent up to now is 1326.5 secs Computing kpt #: 170 total cpu time spent up to now is 1333.0 secs Computing kpt #: 171 total cpu time spent up to now is 1339.1 secs Computing kpt #: 172 total cpu time spent up to now is 1345.0 secs Computing kpt #: 173 total cpu time spent up to now is 1350.9 secs Computing kpt #: 174 total cpu time spent up to now is 1356.7 secs Computing kpt #: 175 total cpu time spent up to now is 1362.7 secs Computing kpt #: 176 total cpu time spent up to now is 1368.7 secs Computing kpt #: 177 total cpu time spent up to now is 1375.2 secs Computing kpt #: 178 total cpu time spent up to now is 1381.8 secs Computing kpt #: 179 total cpu time spent up to now is 1389.0 secs Computing kpt #: 180 total cpu time spent up to now is 1396.8 secs Computing kpt #: 181 total cpu time spent up to now is 1404.9 secs Computing kpt #: 182 total cpu time spent up to now is 1412.9 secs Computing kpt #: 183 total cpu time spent up to now is 1420.4 secs Computing kpt #: 184 total cpu time spent up to now is 1427.2 secs Computing kpt #: 185 total cpu time spent up to now is 1433.9 secs ethr = 1.67E-11, avg # of iterations =100.3 total cpu time spent up to now is 1433.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 21839 PWs) bands (ev): -5.0744 -5.0744 -4.6511 -4.6511 -4.6463 -4.6463 -4.2750 -4.2750 -4.2710 -4.2710 -4.2139 -4.2139 2.1122 2.1122 2.1451 2.1451 2.2828 2.2828 2.4108 2.4108 2.5580 2.5580 3.0227 3.0227 3.1660 3.1660 3.4530 3.4530 3.4936 3.4936 3.5014 3.5014 3.6479 3.6479 3.8856 3.8856 3.9614 3.9614 4.4218 4.4218 4.8001 4.8001 4.8206 4.8206 4.9462 4.9462 5.1486 5.1486 5.1893 5.1893 5.2844 5.2844 5.2984 5.2984 5.3562 5.3562 5.6058 5.6058 5.8312 5.8312 5.8345 5.8345 5.8460 5.8460 5.9745 5.9745 6.6804 6.6804 6.7873 6.7873 6.7943 6.7943 k = 0.0263 0.0152-0.0000 ( 21843 PWs) bands (ev): -5.0735 -5.0735 -4.6516 -4.6516 -4.6468 -4.6468 -4.2752 -4.2752 -4.2712 -4.2712 -4.2135 -4.2135 2.1109 2.1109 2.1403 2.1403 2.2888 2.2888 2.4123 2.4123 2.5581 2.5581 3.0223 3.0223 3.1681 3.1681 3.4533 3.4533 3.4931 3.4931 3.5023 3.5023 3.6422 3.6422 3.8858 3.8858 3.9652 3.9652 4.4196 4.4196 4.7951 4.7951 4.8211 4.8211 4.9443 4.9443 5.1515 5.1515 5.1891 5.1891 5.2851 5.2851 5.2985 5.2985 5.3601 5.3601 5.6053 5.6053 5.8005 5.8005 5.8337 5.8337 5.8455 5.8455 6.0087 6.0087 6.6846 6.6846 6.7885 6.7885 6.7935 6.7935 k = 0.0526 0.0304-0.0000 ( 21819 PWs) bands (ev): -5.0710 -5.0710 -4.6532 -4.6532 -4.6484 -4.6484 -4.2761 -4.2761 -4.2711 -4.2711 -4.2122 -4.2122 2.1070 2.1070 2.1282 2.1282 2.3044 2.3044 2.4167 2.4167 2.5583 2.5583 3.0211 3.0211 3.1746 3.1746 3.4543 3.4543 3.4895 3.4895 3.5067 3.5067 3.6259 3.6259 3.8861 3.8861 3.9758 3.9758 4.4127 4.4127 4.7820 4.7820 4.8226 4.8226 4.9373 4.9373 5.1524 5.1524 5.1958 5.1958 5.2873 5.2873 5.2994 5.2994 5.3714 5.3714 5.6038 5.6038 5.7399 5.7399 5.8358 5.8358 5.8440 5.8440 6.0751 6.0751 6.6968 6.6968 6.7835 6.7835 6.7984 6.7984 k = 0.0789 0.0456-0.0000 ( 21811 PWs) bands (ev): -5.0668 -5.0668 -4.6558 -4.6558 -4.6510 -4.6510 -4.2781 -4.2781 -4.2705 -4.2705 -4.2102 -4.2102 2.1008 2.1008 2.1130 2.1130 2.3256 2.3256 2.4230 2.4230 2.5594 2.5594 3.0193 3.0193 3.1850 3.1850 3.4557 3.4557 3.4823 3.4823 3.5150 3.5150 3.6019 3.6019 3.8866 3.8866 3.9915 3.9915 4.4010 4.4010 4.7654 4.7654 4.8249 4.8249 4.9227 4.9227 5.1432 5.1432 5.2157 5.2157 5.2907 5.2907 5.3022 5.3022 5.3895 5.3895 5.6012 5.6012 5.6751 5.6751 5.8394 5.8394 5.8419 5.8419 6.1496 6.1496 6.7160 6.7160 6.7687 6.7687 6.8101 6.8101 k = 0.1053 0.0608-0.0000 ( 21801 PWs) bands (ev): -5.0609 -5.0609 -4.6594 -4.6594 -4.6545 -4.6545 -4.2813 -4.2813 -4.2693 -4.2693 -4.2074 -4.2074 2.0914 2.0914 2.0990 2.0990 2.3490 2.3490 2.4304 2.4304 2.5619 2.5619 3.0170 3.0170 3.1986 3.1986 3.4567 3.4567 3.4724 3.4724 3.5239 3.5239 3.5752 3.5752 3.8873 3.8873 4.0102 4.0102 4.3848 4.3848 4.7496 4.7496 4.8281 4.8281 4.8980 4.8980 5.1304 5.1304 5.2405 5.2405 5.2951 5.2951 5.3089 5.3089 5.4137 5.4137 5.5972 5.5972 5.6126 5.6126 5.8381 5.8381 5.8455 5.8455 6.2266 6.2266 6.7365 6.7365 6.7475 6.7475 6.8264 6.8264 k = 0.1316 0.0760-0.0000 ( 21813 PWs) bands (ev): -5.0535 -5.0535 -4.6638 -4.6638 -4.6590 -4.6590 -4.2855 -4.2855 -4.2678 -4.2678 -4.2039 -4.2039 2.0780 2.0780 2.0892 2.0892 2.3722 2.3722 2.4380 2.4380 2.5670 2.5670 3.0145 3.0145 3.2145 3.2145 3.4539 3.4539 3.4617 3.4617 3.5189 3.5189 3.5643 3.5643 3.8885 3.8885 4.0303 4.0303 4.3643 4.3643 4.7369 4.7369 4.8311 4.8311 4.8627 4.8627 5.1197 5.1197 5.2617 5.2617 5.3010 5.3010 5.3215 5.3215 5.4427 5.4427 5.5533 5.5533 5.5938 5.5938 5.8341 5.8341 5.8531 5.8531 6.3038 6.3038 6.7058 6.7058 6.7696 6.7696 6.8465 6.8465 k = 0.1579 0.0912-0.0000 ( 21801 PWs) bands (ev): -5.0446 -5.0446 -4.6690 -4.6690 -4.6643 -4.6643 -4.2905 -4.2905 -4.2660 -4.2660 -4.1998 -4.1998 2.0645 2.0645 2.0811 2.0811 2.3929 2.3929 2.4460 2.4460 2.5753 2.5753 3.0118 3.0118 3.2316 3.2316 3.4364 3.4364 3.4550 3.4550 3.4989 3.4989 3.5780 3.5780 3.8905 3.8905 4.0506 4.0506 4.3404 4.3404 4.7284 4.7284 4.8111 4.8111 4.8401 4.8401 5.1130 5.1130 5.2747 5.2747 5.3092 5.3092 5.3381 5.3381 5.4748 5.4748 5.5048 5.5048 5.5884 5.5884 5.8295 5.8295 5.8631 5.8631 6.3794 6.3794 6.6600 6.6600 6.7982 6.7982 6.8665 6.8666 k = 0.1842 0.1064-0.0000 ( 21789 PWs) bands (ev): -5.0342 -5.0342 -4.6750 -4.6750 -4.6703 -4.6703 -4.2962 -4.2962 -4.2641 -4.2641 -4.1952 -4.1952 2.0527 2.0527 2.0739 2.0739 2.4076 2.4076 2.4569 2.4569 2.5870 2.5870 3.0090 3.0090 3.2482 3.2482 3.4033 3.4033 3.4465 3.4465 3.4893 3.4893 3.5998 3.5998 3.8939 3.8939 4.0702 4.0702 4.3143 4.3143 4.7240 4.7240 4.7570 4.7570 4.8438 4.8438 5.1103 5.1103 5.2785 5.2785 5.3194 5.3194 5.3509 5.3509 5.4704 5.4704 5.5123 5.5123 5.5823 5.5823 5.8244 5.8244 5.8760 5.8760 6.4502 6.4502 6.6082 6.6082 6.8248 6.8248 6.8736 6.8736 k = 0.2105 0.1215-0.0000 ( 21773 PWs) bands (ev): -5.0225 -5.0225 -4.6817 -4.6817 -4.6768 -4.6768 -4.3024 -4.3024 -4.2622 -4.2622 -4.1904 -4.1904 2.0429 2.0429 2.0679 2.0679 2.4146 2.4146 2.4723 2.4723 2.6015 2.6015 3.0055 3.0055 3.2624 3.2624 3.3602 3.3602 3.4396 3.4396 3.4885 3.4885 3.6246 3.6246 3.8994 3.8994 4.0883 4.0883 4.2869 4.2869 4.6936 4.6936 4.7256 4.7256 4.8490 4.8490 5.1107 5.1107 5.2684 5.2684 5.3306 5.3306 5.3562 5.3562 5.4645 5.4645 5.5479 5.5479 5.5758 5.5758 5.8191 5.8191 5.8924 5.8924 6.4967 6.4967 6.5703 6.5703 6.8435 6.8435 6.8784 6.8784 k = 0.2368 0.1367-0.0000 ( 21786 PWs) bands (ev): -5.0096 -5.0096 -4.6893 -4.6893 -4.6833 -4.6833 -4.3089 -4.3089 -4.2603 -4.2603 -4.1854 -4.1854 2.0350 2.0350 2.0632 2.0632 2.4163 2.4163 2.4902 2.4902 2.6180 2.6180 3.0008 3.0008 3.2713 3.2713 3.3150 3.3150 3.4376 3.4376 3.4908 3.4908 3.6504 3.6504 3.9077 3.9077 4.1044 4.1044 4.2593 4.2593 4.6295 4.6295 4.7282 4.7282 4.8543 4.8543 5.1135 5.1135 5.2412 5.2412 5.3415 5.3415 5.3654 5.3654 5.4770 5.4770 5.5687 5.5687 5.5830 5.5830 5.8135 5.8135 5.9133 5.9133 6.4605 6.4605 6.6044 6.6044 6.8461 6.8461 6.8932 6.8932 k = 0.2632 0.1519-0.0000 ( 21780 PWs) bands (ev): -4.9957 -4.9957 -4.6982 -4.6982 -4.6896 -4.6896 -4.3156 -4.3156 -4.2584 -4.2584 -4.1804 -4.1804 2.0287 2.0287 2.0601 2.0601 2.4161 2.4161 2.5084 2.5084 2.6354 2.6354 2.9933 2.9933 3.2578 3.2578 3.2878 3.2878 3.4418 3.4418 3.4942 3.4942 3.6751 3.6751 3.9195 3.9195 4.1178 4.1178 4.2322 4.2322 4.5645 4.5645 4.7340 4.7340 4.8595 4.8595 5.1174 5.1174 5.2044 5.2044 5.3507 5.3507 5.3840 5.3840 5.4961 5.4961 5.5625 5.5625 5.6150 5.6150 5.8081 5.8081 5.9391 5.9391 6.3961 6.3961 6.6548 6.6548 6.8387 6.8387 6.9109 6.9109 k = 0.2895 0.1671-0.0000 ( 21790 PWs) bands (ev): -4.9808 -4.9808 -4.7081 -4.7081 -4.6955 -4.6955 -4.3222 -4.3222 -4.2567 -4.2567 -4.1755 -4.1755 2.0238 2.0238 2.0586 2.0586 2.4161 2.4161 2.5255 2.5255 2.6529 2.6529 2.9810 2.9810 3.2186 3.2186 3.2866 3.2866 3.4518 3.4518 3.4982 3.4982 3.6966 3.6966 3.9355 3.9355 4.1274 4.1274 4.2067 4.2067 4.5017 4.5017 4.7420 4.7420 4.8643 4.8643 5.1196 5.1196 5.1680 5.1680 5.3575 5.3575 5.4095 5.4095 5.5162 5.5162 5.5573 5.5573 5.6429 5.6429 5.8027 5.8027 5.9701 5.9701 6.3274 6.3274 6.6966 6.6966 6.8269 6.8269 6.9257 6.9257 k = 0.3158 0.1823-0.0000 ( 21778 PWs) bands (ev): -4.9651 -4.9651 -4.7190 -4.7190 -4.7010 -4.7010 -4.3287 -4.3287 -4.2550 -4.2550 -4.1709 -4.1709 2.0201 2.0201 2.0583 2.0583 2.4178 2.4178 2.5408 2.5408 2.6696 2.6696 2.9616 2.9616 3.1834 3.1834 3.2869 3.2869 3.4659 3.4659 3.5026 3.5026 3.7131 3.7131 3.9556 3.9556 4.1312 4.1312 4.1846 4.1846 4.4436 4.4436 4.7519 4.7519 4.8686 4.8686 5.1053 5.1053 5.1502 5.1502 5.3605 5.3605 5.4404 5.4404 5.5353 5.5353 5.5545 5.5545 5.6660 5.6660 5.7978 5.7978 6.0057 6.0057 6.2576 6.2576 6.7263 6.7263 6.8121 6.8121 6.9413 6.9413 k = 0.3421 0.1975-0.0000 ( 21772 PWs) bands (ev): -4.9490 -4.9490 -4.7308 -4.7308 -4.7059 -4.7059 -4.3347 -4.3347 -4.2536 -4.2536 -4.1666 -4.1666 2.0174 2.0174 2.0589 2.0589 2.4223 2.4223 2.5540 2.5540 2.6848 2.6848 2.9338 2.9338 3.1569 3.1569 3.2883 3.2883 3.4818 3.4818 3.5075 3.5075 3.7235 3.7235 3.9786 3.9786 4.1262 4.1262 4.1689 4.1689 4.3931 4.3931 4.7634 4.7634 4.8723 4.8723 5.0719 5.0719 5.1548 5.1548 5.3584 5.3584 5.4753 5.4753 5.5490 5.5490 5.5586 5.5586 5.6843 5.6843 5.7932 5.7932 6.0442 6.0442 6.1885 6.1885 6.7453 6.7453 6.7952 6.7952 6.9593 6.9593 k = 0.3684 0.2127-0.0000 ( 21780 PWs) bands (ev): -4.9326 -4.9326 -4.7432 -4.7432 -4.7102 -4.7102 -4.3402 -4.3402 -4.2523 -4.2523 -4.1629 -4.1629 2.0155 2.0155 2.0599 2.0599 2.4302 2.4302 2.5646 2.5646 2.6979 2.6979 2.8993 2.8993 3.1388 3.1388 3.2921 3.2921 3.4976 3.4976 3.5134 3.5134 3.7274 3.7274 4.0020 4.0020 4.1135 4.1135 4.1590 4.1590 4.3525 4.3525 4.7762 4.7762 4.8754 4.8754 5.0362 5.0362 5.1660 5.1660 5.3508 5.3508 5.5117 5.5117 5.5546 5.5546 5.5738 5.5738 5.6982 5.6982 5.7893 5.7893 6.0804 6.0804 6.1240 6.1240 6.7561 6.7561 6.7773 6.7773 6.9782 6.9782 k = 0.3947 0.2279-0.0000 ( 21782 PWs) bands (ev): -4.9163 -4.9163 -4.7561 -4.7561 -4.7139 -4.7139 -4.3449 -4.3449 -4.2512 -4.2512 -4.1597 -4.1597 2.0144 2.0144 2.0610 2.0610 2.4418 2.4418 2.5724 2.5724 2.7084 2.7084 2.8622 2.8622 3.1268 3.1268 3.2983 3.2983 3.5106 3.5106 3.5214 3.5214 3.7253 3.7253 4.0227 4.0227 4.1000 4.1000 4.1502 4.1502 4.3234 4.3234 4.7902 4.7902 4.8778 4.8778 5.0023 5.0023 5.1802 5.1802 5.3381 5.3381 5.5399 5.5399 5.5673 5.5673 5.5930 5.5930 5.7086 5.7086 5.7862 5.7862 6.0484 6.0484 6.1283 6.1283 6.7546 6.7546 6.7668 6.7668 6.9963 6.9966 k = 0.4211 0.2431-0.0000 ( 21788 PWs) bands (ev): -4.9007 -4.9007 -4.7690 -4.7690 -4.7168 -4.7168 -4.3488 -4.3488 -4.2503 -4.2503 -4.1571 -4.1571 2.0138 2.0138 2.0618 2.0618 2.4562 2.4562 2.5768 2.5768 2.7160 2.7160 2.8271 2.8271 3.1189 3.1189 3.3062 3.3062 3.5194 3.5194 3.5318 3.5318 3.7184 3.7184 4.0374 4.0374 4.0895 4.0895 4.1419 4.1419 4.3048 4.3048 4.8053 4.8053 4.8794 4.8794 4.9715 4.9715 5.1967 5.1967 5.3214 5.3214 5.5502 5.5502 5.5863 5.5863 5.6246 5.6246 5.7159 5.7159 5.7840 5.7840 5.9852 5.9852 6.1622 6.1622 6.7381 6.7381 6.7696 6.7696 7.0126 7.0131 k = 0.4474 0.2583-0.0000 ( 21796 PWs) bands (ev): -4.8868 -4.8868 -4.7808 -4.7808 -4.7189 -4.7189 -4.3516 -4.3516 -4.2497 -4.2497 -4.1553 -4.1553 2.0135 2.0135 2.0623 2.0623 2.4719 2.4719 2.5778 2.5778 2.7201 2.7201 2.7988 2.7988 3.1137 3.1137 3.3141 3.3141 3.5259 3.5259 3.5412 3.5412 3.7093 3.7093 4.0458 4.0458 4.0811 4.0811 4.1376 4.1376 4.2943 4.2943 4.8208 4.8208 4.8799 4.8799 4.9450 4.9450 5.2150 5.2150 5.3020 5.3020 5.5546 5.5546 5.5976 5.5976 5.6674 5.6674 5.7208 5.7208 5.7836 5.7836 5.9242 5.9242 6.1904 6.1904 6.7229 6.7229 6.7723 6.7723 7.0254 7.0275 k = 0.4737 0.2735-0.0000 ( 21792 PWs) bands (ev): -4.8763 -4.8763 -4.7900 -4.7900 -4.7202 -4.7202 -4.3534 -4.3534 -4.2493 -4.2493 -4.1541 -4.1541 2.0135 2.0135 2.0625 2.0625 2.4852 2.4852 2.5760 2.5760 2.7210 2.7210 2.7813 2.7813 3.1106 3.1106 3.3199 3.3199 3.5305 3.5305 3.5475 3.5475 3.7014 3.7014 4.0515 4.0515 4.0723 4.0723 4.1375 4.1375 4.2892 4.2892 4.8349 4.8349 4.8790 4.8790 4.9255 4.9255 5.2345 5.2345 5.2815 5.2815 5.5570 5.5570 5.6037 5.6037 5.7089 5.7089 5.7236 5.7236 5.7872 5.7872 5.8691 5.8691 6.2090 6.2090 6.7124 6.7124 6.7739 6.7739 7.0389 7.0425 k = 0.5000 0.2887-0.0000 ( 21780 PWs) bands (ev): -4.8723 -4.8723 -4.7936 -4.7936 -4.7206 -4.7206 -4.3540 -4.3540 -4.2491 -4.2491 -4.1537 -4.1537 2.0135 2.0135 2.0626 2.0626 2.4908 2.4908 2.5747 2.5747 2.7208 2.7208 2.7756 2.7756 3.1097 3.1097 3.3221 3.3221 3.5323 3.5323 3.5496 3.5496 3.6983 3.6983 4.0552 4.0552 4.0669 4.0669 4.1381 4.1381 4.2876 4.2876 4.8416 4.8416 4.8776 4.8776 4.9179 4.9179 5.2486 5.2486 5.2670 5.2670 5.5578 5.5578 5.6057 5.6057 5.7243 5.7243 5.7289 5.7289 5.7960 5.7960 5.8373 5.8373 6.2155 6.2155 6.7087 6.7087 6.7745 6.7745 7.0430 7.0484 k = 0.5000 0.2887-0.0000 ( 21780 PWs) bands (ev): -4.8723 -4.8723 -4.7936 -4.7936 -4.7206 -4.7206 -4.3540 -4.3540 -4.2491 -4.2491 -4.1537 -4.1537 2.0135 2.0135 2.0626 2.0626 2.4908 2.4908 2.5747 2.5747 2.7208 2.7208 2.7756 2.7756 3.1097 3.1097 3.3221 3.3221 3.5323 3.5323 3.5496 3.5496 3.6983 3.6983 4.0552 4.0552 4.0669 4.0669 4.1381 4.1381 4.2876 4.2876 4.8416 4.8416 4.8776 4.8776 4.9179 4.9179 5.2486 5.2486 5.2670 5.2670 5.5578 5.5578 5.6057 5.6057 5.7243 5.7243 5.7289 5.7289 5.7960 5.7960 5.8373 5.8373 6.2155 6.2155 6.7087 6.7087 6.7745 6.7745 7.0472 7.0485 k = 0.4848 0.3149-0.0000 ( 21798 PWs) bands (ev): -4.8718 -4.8718 -4.7936 -4.7936 -4.7210 -4.7210 -4.3550 -4.3550 -4.2480 -4.2480 -4.1541 -4.1541 2.0154 2.0154 2.0636 2.0636 2.4856 2.4856 2.5756 2.5756 2.7196 2.7196 2.7783 2.7783 3.1118 3.1118 3.3204 3.3204 3.5316 3.5316 3.5387 3.5387 3.7087 3.7087 4.0305 4.0305 4.0827 4.0827 4.1380 4.1380 4.2988 4.2988 4.8403 4.8403 4.8769 4.8769 4.9207 4.9207 5.2467 5.2467 5.2690 5.2690 5.5584 5.5584 5.6058 5.6058 5.7242 5.7242 5.7289 5.7289 5.7955 5.7955 5.8351 5.8351 6.2186 6.2186 6.7073 6.7073 6.7758 6.7758 7.0297 7.0300 k = 0.4697 0.3412-0.0000 ( 21804 PWs) bands (ev): -4.8702 -4.8702 -4.7934 -4.7934 -4.7221 -4.7221 -4.3580 -4.3580 -4.2449 -4.2449 -4.1550 -4.1550 2.0210 2.0210 2.0667 2.0667 2.4721 2.4721 2.5768 2.5768 2.7163 2.7163 2.7859 2.7859 3.1178 3.1178 3.3159 3.3159 3.5112 3.5112 3.5319 3.5319 3.7325 3.7325 4.0005 4.0005 4.0741 4.0741 4.1560 4.1560 4.3259 4.3259 4.8364 4.8364 4.8767 4.8767 4.9275 4.9275 5.2418 5.2418 5.2736 5.2736 5.5603 5.5603 5.6061 5.6061 5.7237 5.7237 5.7289 5.7289 5.7940 5.7940 5.8289 5.8289 6.2279 6.2279 6.7031 6.7031 6.7794 6.7794 7.0200 7.0200 k = 0.4545 0.3674-0.0000 ( 21808 PWs) bands (ev): -4.8676 -4.8676 -4.7932 -4.7932 -4.7238 -4.7238 -4.3624 -4.3624 -4.2401 -4.2401 -4.1566 -4.1566 2.0297 2.0297 2.0722 2.0722 2.4537 2.4537 2.5752 2.5752 2.7116 2.7116 2.7976 2.7976 3.1266 3.1266 3.3095 3.3095 3.4798 3.4798 3.5307 3.5307 3.7590 3.7590 3.9719 3.9719 4.0476 4.0476 4.1879 4.1879 4.3598 4.3598 4.8302 4.8302 4.8791 4.8791 4.9360 4.9360 5.2348 5.2348 5.2790 5.2790 5.5635 5.5635 5.6069 5.6069 5.7230 5.7230 5.7286 5.7286 5.7915 5.7915 5.8194 5.8194 6.2431 6.2431 6.6962 6.6962 6.7849 6.7849 7.0075 7.0075 k = 0.4394 0.3936-0.0000 ( 21816 PWs) bands (ev): -4.8640 -4.8640 -4.7930 -4.7930 -4.7263 -4.7263 -4.3678 -4.3678 -4.2341 -4.2341 -4.1588 -4.1588 2.0403 2.0403 2.0807 2.0807 2.4331 2.4331 2.5690 2.5690 2.7061 2.7061 2.8123 2.8123 3.1365 3.1365 3.3025 3.3025 3.4490 3.4490 3.5291 3.5291 3.7820 3.7820 3.9450 3.9450 4.0193 4.0193 4.2226 4.2226 4.3954 4.3954 4.8231 4.8231 4.8848 4.8848 4.9450 4.9450 5.2261 5.2261 5.2837 5.2837 5.5683 5.5683 5.6087 5.6087 5.7221 5.7221 5.7276 5.7276 5.7881 5.7881 5.8076 5.8076 6.2639 6.2639 6.6864 6.6864 6.7919 6.7919 6.9939 6.9939 k = 0.4242 0.4199-0.0000 ( 21828 PWs) bands (ev): -4.8595 -4.8595 -4.7930 -4.7930 -4.7294 -4.7294 -4.3736 -4.3736 -4.2274 -4.2274 -4.1615 -4.1615 2.0511 2.0511 2.0930 2.0930 2.4125 2.4125 2.5579 2.5579 2.7002 2.7002 2.8286 2.8286 3.1460 3.1460 3.2960 3.2960 3.4220 3.4220 3.5271 3.5271 3.7976 3.7976 3.9192 3.9192 3.9965 3.9965 4.2563 4.2563 4.4299 4.4299 4.8165 4.8165 4.8933 4.8933 4.9539 4.9539 5.2159 5.2159 5.2859 5.2859 5.5748 5.5748 5.6120 5.6120 5.7211 5.7211 5.7255 5.7255 5.7835 5.7835 5.7950 5.7950 6.2898 6.2898 6.6736 6.6736 6.7999 6.7999 6.9806 6.9806 k = 0.4091 0.4461-0.0000 ( 21838 PWs) bands (ev): -4.8540 -4.8540 -4.7934 -4.7934 -4.7329 -4.7329 -4.3793 -4.3793 -4.2203 -4.2203 -4.1648 -4.1648 2.0609 2.0609 2.1092 2.1092 2.3937 2.3937 2.5419 2.5419 2.6942 2.6942 2.8453 2.8453 3.1538 3.1538 3.2903 3.2903 3.4012 3.4012 3.5249 3.5249 3.8043 3.8043 3.8932 3.8932 3.9835 3.9835 4.2872 4.2872 4.4615 4.4615 4.8113 4.8113 4.9042 4.9042 4.9624 4.9624 5.2049 5.2049 5.2844 5.2844 5.5833 5.5833 5.6172 5.6172 5.7201 5.7201 5.7217 5.7217 5.7759 5.7759 5.7848 5.7848 6.3202 6.3202 6.6572 6.6572 6.8089 6.8089 6.9683 6.9683 k = 0.3939 0.4724-0.0000 ( 21838 PWs) bands (ev): -4.8477 -4.8477 -4.7944 -4.7944 -4.7367 -4.7367 -4.3845 -4.3845 -4.2132 -4.2132 -4.1686 -4.1686 2.0692 2.0692 2.1277 2.1277 2.3787 2.3787 2.5216 2.5216 2.6885 2.6885 2.8610 2.8610 3.1596 3.1596 3.2843 3.2843 3.3881 3.3881 3.5228 3.5228 3.8035 3.8035 3.8676 3.8676 3.9798 3.9798 4.3137 4.3137 4.4887 4.4887 4.8080 4.8080 4.9164 4.9164 4.9707 4.9707 5.1943 5.1943 5.2783 5.2783 5.5938 5.5938 5.6240 5.6240 5.7159 5.7159 5.7193 5.7193 5.7640 5.7640 5.7794 5.7794 6.3543 6.3543 6.6370 6.6370 6.8187 6.8187 6.9571 6.9571 k = 0.3788 0.4986-0.0000 ( 21840 PWs) bands (ev): -4.8406 -4.8406 -4.7966 -4.7966 -4.7403 -4.7403 -4.3889 -4.3889 -4.2061 -4.2061 -4.1728 -4.1728 2.0761 2.0761 2.1460 2.1460 2.3700 2.3700 2.4978 2.4978 2.6834 2.6834 2.8746 2.8746 3.1640 3.1640 3.2776 3.2776 3.3820 3.3820 3.5211 3.5211 3.7986 3.7986 3.8445 3.8445 3.9816 3.9816 4.3347 4.3347 4.5105 4.5105 4.8065 4.8065 4.9283 4.9283 4.9791 4.9791 5.1857 5.1857 5.2679 5.2679 5.6061 5.6061 5.6322 5.6322 5.7085 5.7085 5.7186 5.7186 5.7509 5.7509 5.7761 5.7761 6.3913 6.3913 6.6125 6.6125 6.8292 6.8292 6.9466 6.9466 k = 0.3636 0.5249-0.0000 ( 21844 PWs) bands (ev): -4.8327 -4.8327 -4.8004 -4.8004 -4.7433 -4.7433 -4.3922 -4.3922 -4.1995 -4.1995 -4.1773 -4.1773 2.0815 2.0815 2.1607 2.1607 2.3700 2.3700 2.4720 2.4720 2.6793 2.6793 2.8850 2.8850 3.1671 3.1671 3.2716 3.2716 3.3803 3.3803 3.5200 3.5200 3.7927 3.7927 3.8266 3.8266 3.9848 3.9848 4.3498 4.3498 4.5262 4.5262 4.8061 4.8061 4.9378 4.9378 4.9869 4.9869 5.1816 5.1816 5.2541 5.2541 5.6189 5.6189 5.6417 5.6417 5.7003 5.7003 5.7181 5.7181 5.7376 5.7376 5.7739 5.7739 6.4304 6.4304 6.5834 6.5834 6.8396 6.8396 6.9366 6.9366 k = 0.3485 0.5511-0.0000 ( 21816 PWs) bands (ev): -4.8243 -4.8243 -4.8062 -4.8062 -4.7452 -4.7452 -4.3943 -4.3943 -4.1933 -4.1933 -4.1821 -4.1821 2.0849 2.0849 2.1694 2.1694 2.3793 2.3793 2.4469 2.4469 2.6765 2.6765 2.8914 2.8914 3.1691 3.1691 3.2677 3.2677 3.3804 3.3804 3.5194 3.5194 3.7883 3.7883 3.8155 3.8155 3.9873 3.9873 4.3587 4.3587 4.5355 4.5355 4.8063 4.8063 4.9436 4.9436 4.9924 4.9924 5.1836 5.1836 5.2396 5.2396 5.6284 5.6284 5.6528 5.6528 5.6934 5.6934 5.7179 5.7179 5.7247 5.7247 5.7728 5.7728 6.4706 6.4706 6.5498 6.5498 6.8482 6.8482 6.9281 6.9281 k = 0.3333 0.5774-0.0000 ( 21816 PWs) bands (ev): -4.8175 -4.8175 -4.8121 -4.8121 -4.7459 -4.7459 -4.3950 -4.3950 -4.1890 -4.1890 -4.1860 -4.1860 2.0862 2.0862 2.1720 2.1720 2.3885 2.3885 2.4327 2.4327 2.6755 2.6755 2.8936 2.8936 3.1698 3.1698 3.2665 3.2665 3.3806 3.3806 3.5190 3.5190 3.7868 3.7868 3.8117 3.8117 3.9881 3.9881 4.3616 4.3616 4.5385 4.5385 4.8065 4.8065 4.9456 4.9456 4.9942 4.9942 5.1874 5.1874 5.2316 5.2316 5.6316 5.6316 5.6594 5.6594 5.6920 5.6920 5.7168 5.7168 5.7179 5.7179 5.7724 5.7724 6.5069 6.5069 6.5158 6.5158 6.8517 6.8517 6.9244 6.9244 k = 0.3333 0.5774-0.0000 ( 21816 PWs) bands (ev): -4.8175 -4.8175 -4.8121 -4.8121 -4.7459 -4.7459 -4.3950 -4.3950 -4.1890 -4.1890 -4.1860 -4.1860 2.0862 2.0862 2.1720 2.1720 2.3885 2.3885 2.4327 2.4327 2.6755 2.6755 2.8936 2.8936 3.1698 3.1698 3.2665 3.2665 3.3806 3.3806 3.5190 3.5190 3.7868 3.7868 3.8117 3.8117 3.9881 3.9881 4.3616 4.3616 4.5385 4.5385 4.8065 4.8065 4.9456 4.9456 4.9942 4.9942 5.1874 5.1874 5.2316 5.2316 5.6316 5.6316 5.6594 5.6594 5.6920 5.6920 5.7168 5.7168 5.7179 5.7179 5.7724 5.7724 6.5069 6.5069 6.5158 6.5158 6.8517 6.8517 6.9244 6.9244 k = 0.3182 0.5511-0.0000 ( 21820 PWs) bands (ev): -4.8256 -4.8256 -4.8049 -4.8049 -4.7453 -4.7453 -4.3943 -4.3943 -4.1931 -4.1931 -4.1823 -4.1823 2.0849 2.0849 2.1699 2.1699 2.3769 2.3769 2.4487 2.4487 2.6767 2.6767 2.8916 2.8916 3.1691 3.1691 3.2674 3.2674 3.3801 3.3801 3.5198 3.5198 3.7877 3.7877 3.8156 3.8156 3.9875 3.9875 4.3588 4.3588 4.5357 4.5357 4.8063 4.8063 4.9436 4.9436 4.9932 4.9932 5.1806 5.1806 5.2422 5.2422 5.6287 5.6287 5.6535 5.6535 5.6861 5.6861 5.7179 5.7179 5.7309 5.7309 5.7728 5.7728 6.4687 6.4687 6.5515 6.5515 6.8482 6.8482 6.9283 6.9283 k = 0.3030 0.5249-0.0000 ( 21820 PWs) bands (ev): -4.8378 -4.8378 -4.7950 -4.7950 -4.7435 -4.7435 -4.3922 -4.3922 -4.1986 -4.1986 -4.1783 -4.1783 2.0814 2.0814 2.1642 2.1642 2.3581 2.3581 2.4791 2.4791 2.6812 2.6812 2.8860 2.8860 3.1670 3.1670 3.2700 3.2700 3.3780 3.3780 3.5231 3.5231 3.7893 3.7893 3.8266 3.8266 3.9867 3.9867 4.3510 4.3510 4.5275 4.5275 4.8056 4.8056 4.9376 4.9376 4.9926 4.9926 5.1660 5.1660 5.2662 5.2662 5.6211 5.6211 5.6404 5.6404 5.6732 5.6732 5.7177 5.7177 5.7616 5.7616 5.7753 5.7753 6.4228 6.4228 6.5900 6.5900 6.8398 6.8398 6.9376 6.9376 k = 0.2879 0.4986-0.0000 ( 21812 PWs) bands (ev): -4.8516 -4.8516 -4.7848 -4.7848 -4.7409 -4.7409 -4.3887 -4.3887 -4.2042 -4.2042 -4.1750 -4.1750 2.0763 2.0763 2.1551 2.1551 2.3428 2.3428 2.5104 2.5104 2.6903 2.6903 2.8781 2.8781 3.1635 3.1635 3.2741 3.2741 3.3736 3.3736 3.5302 3.5302 3.7904 3.7904 3.8416 3.8416 3.9882 3.9882 4.3386 4.3386 4.5150 4.5150 4.8043 4.8043 4.9282 4.9282 4.9949 4.9949 5.1505 5.1505 5.2944 5.2944 5.6096 5.6096 5.6229 5.6229 5.6590 5.6590 5.7171 5.7171 5.7734 5.7734 5.8063 5.8063 6.3737 6.3737 6.6266 6.6266 6.8301 6.8301 6.9489 6.9489 k = 0.2727 0.4724-0.0000 ( 21796 PWs) bands (ev): -4.8666 -4.8666 -4.7743 -4.7743 -4.7374 -4.7374 -4.3839 -4.3839 -4.2099 -4.2099 -4.1725 -4.1725 2.0703 2.0703 2.1426 2.1426 2.3334 2.3334 2.5365 2.5365 2.7050 2.7050 2.8698 2.8698 3.1589 3.1589 3.2798 3.2798 3.3671 3.3671 3.5402 3.5402 3.7902 3.7902 3.8560 3.8560 3.9957 3.9957 4.3228 4.3228 4.4996 4.4996 4.8024 4.8024 4.9168 4.9168 5.0013 5.0013 5.1361 5.1361 5.3224 5.3224 5.5938 5.5938 5.6031 5.6031 5.6446 5.6446 5.7158 5.7158 5.7757 5.7757 5.8543 5.8543 6.3222 6.3222 6.6607 6.6607 6.8204 6.8204 6.9593 6.9593 k = 0.2576 0.4461-0.0000 ( 21809 PWs) bands (ev): -4.8825 -4.8825 -4.7637 -4.7637 -4.7333 -4.7333 -4.3781 -4.3781 -4.2155 -4.2155 -4.1710 -4.1710 2.0642 2.0642 2.1275 2.1275 2.3303 2.3303 2.5538 2.5538 2.7236 2.7236 2.8649 2.8649 3.1540 3.1540 3.2867 3.2867 3.3601 3.3601 3.5512 3.5512 3.7874 3.7874 3.8663 3.8663 4.0126 4.0126 4.3045 4.3045 4.4831 4.4831 4.7995 4.7995 4.9050 4.9050 5.0124 5.0124 5.1237 5.1237 5.3478 5.3478 5.5701 5.5701 5.5862 5.5862 5.6299 5.6299 5.7133 5.7133 5.7782 5.7782 5.9088 5.9088 6.2693 6.2693 6.6918 6.6918 6.8111 6.8111 6.9674 6.9674 k = 0.2424 0.4199-0.0000 ( 21821 PWs) bands (ev): -4.8990 -4.8990 -4.7531 -4.7531 -4.7286 -4.7286 -4.3713 -4.3713 -4.2211 -4.2211 -4.1703 -4.1703 2.0588 2.0588 2.1111 2.1111 2.3324 2.3324 2.5621 2.5621 2.7383 2.7383 2.8695 2.8695 3.1502 3.1502 3.2938 3.2938 3.3547 3.3547 3.5606 3.5606 3.7807 3.7807 3.8719 3.8719 4.0388 4.0388 4.2853 4.2853 4.4679 4.4679 4.7951 4.7951 4.8940 4.8940 5.0283 5.0283 5.1136 5.1136 5.3691 5.3691 5.5408 5.5408 5.5719 5.5719 5.6150 5.6150 5.7091 5.7091 5.7811 5.7811 5.9686 5.9686 6.2159 6.2159 6.7196 6.7196 6.8016 6.8016 6.9720 6.9720 k = 0.2273 0.3936-0.0000 ( 21811 PWs) bands (ev): -4.9158 -4.9158 -4.7426 -4.7426 -4.7233 -4.7233 -4.3637 -4.3637 -4.2266 -4.2266 -4.1706 -4.1706 2.0542 2.0542 2.0948 2.0948 2.3385 2.3385 2.5631 2.5631 2.7409 2.7409 2.8884 2.8884 3.1496 3.1496 3.2994 3.2994 3.3528 3.3528 3.5662 3.5662 3.7693 3.7693 3.8750 3.8750 4.0707 4.0707 4.2670 4.2670 4.4572 4.4572 4.7888 4.7888 4.8847 4.8847 5.0488 5.0488 5.1061 5.1061 5.3851 5.3851 5.5087 5.5087 5.5599 5.5599 5.5994 5.5994 5.7028 5.7028 5.7846 5.7846 6.0322 6.0322 6.1636 6.1636 6.7427 6.7427 6.7923 6.7923 6.9724 6.9724 k = 0.2121 0.3674-0.0000 ( 21807 PWs) bands (ev): -4.9326 -4.9326 -4.7324 -4.7324 -4.7176 -4.7176 -4.3556 -4.3556 -4.2320 -4.2320 -4.1717 -4.1717 2.0510 2.0510 2.0799 2.0799 2.3472 2.3472 2.5588 2.5588 2.7314 2.7314 2.9170 2.9170 3.1545 3.1545 3.3024 3.3024 3.3557 3.3557 3.5669 3.5669 3.7534 3.7534 3.8775 3.8775 4.1023 4.1023 4.2516 4.2516 4.4546 4.4546 4.7806 4.7806 4.8772 4.8772 5.0726 5.0726 5.1024 5.1024 5.3946 5.3946 5.4753 5.4753 5.5513 5.5513 5.5831 5.5831 5.6935 5.6935 5.7886 5.7886 6.0873 6.0873 6.1251 6.1251 6.7548 6.7548 6.7880 6.7880 6.9680 6.9680 k = 0.1970 0.3412-0.0000 ( 21799 PWs) bands (ev): -4.9493 -4.9493 -4.7224 -4.7224 -4.7115 -4.7115 -4.3471 -4.3471 -4.2371 -4.2371 -4.1736 -4.1736 2.0490 2.0490 2.0674 2.0674 2.3577 2.3577 2.5505 2.5505 2.7147 2.7147 2.9463 2.9463 3.1678 3.1678 3.3029 3.3029 3.3629 3.3629 3.5623 3.5623 3.7340 3.7340 3.8798 3.8798 4.1270 4.1270 4.2415 4.2415 4.4646 4.4646 4.7709 4.7709 4.8713 4.8713 5.0893 5.0893 5.1126 5.1126 5.3973 5.3973 5.4420 5.4420 5.5461 5.5461 5.5668 5.5668 5.6806 5.6806 5.7930 5.7930 6.0567 6.0567 6.1777 6.1777 6.7456 6.7456 6.7977 6.7977 6.9584 6.9584 k = 0.1818 0.3149-0.0000 ( 21789 PWs) bands (ev): -4.9655 -4.9655 -4.7129 -4.7129 -4.7050 -4.7050 -4.3384 -4.3384 -4.2420 -4.2420 -4.1762 -4.1762 2.0478 2.0478 2.0585 2.0585 2.3690 2.3690 2.5389 2.5389 2.6943 2.6943 2.9700 2.9700 3.1914 3.1914 3.3019 3.3019 3.3728 3.3728 3.5531 3.5531 3.7119 3.7119 3.8820 3.8820 4.1390 4.1390 4.2394 4.2394 4.4901 4.4901 4.7605 4.7605 4.8663 4.8663 5.0915 5.0915 5.1432 5.1432 5.3932 5.3932 5.4104 5.4104 5.5386 5.5386 5.5558 5.5558 5.6633 5.6633 5.7978 5.7978 6.0131 6.0131 6.2490 6.2490 6.7231 6.7231 6.8114 6.8114 6.9434 6.9434 k = 0.1667 0.2887-0.0000 ( 21797 PWs) bands (ev): -4.9812 -4.9812 -4.7040 -4.7040 -4.6981 -4.6981 -4.3297 -4.3297 -4.2466 -4.2466 -4.1794 -4.1794 2.0460 2.0460 2.0550 2.0550 2.3803 2.3803 2.5247 2.5247 2.6722 2.6722 2.9860 2.9860 3.2240 3.2240 3.3003 3.3003 3.3843 3.3843 3.5408 3.5408 3.6884 3.6884 3.8839 3.8839 4.1377 4.1377 4.2457 4.2457 4.5305 4.5305 4.7502 4.7502 4.8615 4.8615 5.0926 5.0926 5.1798 5.1798 5.3772 5.3772 5.3888 5.3888 5.5213 5.5213 5.5567 5.5567 5.6409 5.6409 5.8030 5.8030 5.9740 5.9740 6.3216 6.3216 6.6908 6.6908 6.8230 6.8230 6.9248 6.9248 k = 0.1515 0.2624-0.0000 ( 21809 PWs) bands (ev): -4.9960 -4.9960 -4.6957 -4.6957 -4.6909 -4.6909 -4.3211 -4.3211 -4.2510 -4.2510 -4.1832 -4.1832 2.0444 2.0444 2.0565 2.0565 2.3907 2.3907 2.5084 2.5084 2.6496 2.6496 2.9959 2.9959 3.2577 3.2577 3.3023 3.3023 3.3971 3.3971 3.5270 3.5270 3.6640 3.6640 3.8853 3.8853 4.1273 4.1273 4.2582 4.2582 4.5823 4.5823 4.7409 4.7409 4.8568 4.8568 5.0946 5.0946 5.2186 5.2186 5.3519 5.3519 5.3777 5.3777 5.5007 5.5007 5.5621 5.5621 5.6135 5.6135 5.8084 5.8084 5.9408 5.9408 6.3934 6.3934 6.6484 6.6484 6.8305 6.8305 6.9063 6.9063 k = 0.1364 0.2362-0.0000 ( 21787 PWs) bands (ev): -5.0100 -5.0100 -4.6882 -4.6882 -4.6837 -4.6837 -4.3128 -4.3128 -4.2549 -4.2549 -4.1873 -4.1873 2.0451 2.0451 2.0605 2.0605 2.3991 2.3991 2.4907 2.4907 2.6278 2.6278 3.0020 3.0020 3.2693 3.2693 3.3266 3.3266 3.4111 3.4111 3.5137 3.5137 3.6395 3.6395 3.8863 3.8863 4.1117 4.1117 4.2753 4.2753 4.6407 4.6407 4.7335 4.7335 4.8518 4.8518 5.0972 5.0972 5.2559 5.2559 5.3305 5.3305 5.3674 5.3674 5.4806 5.4806 5.5688 5.5688 5.5817 5.5817 5.8140 5.8140 5.9138 5.9138 6.4607 6.4607 6.5979 6.5979 6.8319 6.8319 6.8920 6.8920 k = 0.1212 0.2099-0.0000 ( 21789 PWs) bands (ev): -5.0228 -5.0228 -4.6813 -4.6813 -4.6766 -4.6766 -4.3051 -4.3051 -4.2586 -4.2586 -4.1916 -4.1916 2.0491 2.0491 2.0661 2.0661 2.4037 2.4037 2.4727 2.4727 2.6076 2.6076 3.0060 3.0060 3.2614 3.2614 3.3668 3.3668 3.4266 3.4266 3.5026 3.5026 3.6157 3.6157 3.8868 3.8868 4.0932 4.0932 4.2959 4.2959 4.7015 4.7015 4.7287 4.7287 4.8467 4.8467 5.1004 5.1004 5.2821 5.2821 5.3173 5.3173 5.3589 5.3589 5.4670 5.4670 5.5471 5.5471 5.5758 5.5758 5.8195 5.8195 5.8924 5.8924 6.4986 6.4986 6.5648 6.5648 6.8250 6.8250 6.8843 6.8843 k = 0.1061 0.1837-0.0000 ( 21787 PWs) bands (ev): -5.0344 -5.0344 -4.6749 -4.6749 -4.6700 -4.6700 -4.2979 -4.2979 -4.2618 -4.2618 -4.1959 -4.1959 2.0563 2.0563 2.0728 2.0728 2.4016 2.4016 2.4570 2.4570 2.5904 2.5904 3.0091 3.0091 3.2475 3.2475 3.4051 3.4051 3.4444 3.4444 3.4961 3.4961 3.5933 3.5933 3.8871 3.8871 4.0731 4.0731 4.3188 4.3188 4.7273 4.7273 4.7610 4.7610 4.8416 4.8416 5.1045 5.1045 5.2835 5.2835 5.3160 5.3160 5.3507 5.3507 5.4719 5.4719 5.5116 5.5116 5.5824 5.5824 5.8248 5.8248 5.8757 5.8757 6.4492 6.4492 6.6075 6.6075 6.8103 6.8103 6.8815 6.8815 k = 0.0909 0.1575-0.0000 ( 21795 PWs) bands (ev): -5.0447 -5.0447 -4.6690 -4.6690 -4.6641 -4.6641 -4.2915 -4.2915 -4.2647 -4.2647 -4.2001 -4.2001 2.0665 2.0665 2.0805 2.0805 2.3902 2.3902 2.4457 2.4457 2.5769 2.5769 3.0119 3.0119 3.2311 3.2311 3.4330 3.4330 3.4612 3.4612 3.5007 3.5007 3.5738 3.5738 3.8871 3.8871 4.0521 4.0521 4.3425 4.3425 4.7302 4.7302 4.8156 4.8156 4.8367 4.8367 5.1102 5.1102 5.2738 5.2738 5.3127 5.3127 5.3360 5.3360 5.4743 5.4743 5.5058 5.5058 5.5885 5.5885 5.8299 5.8299 5.8627 5.8627 6.3782 6.3782 6.6606 6.6606 6.7897 6.7897 6.8807 6.8807 k = 0.0758 0.1312-0.0000 ( 21799 PWs) bands (ev): -5.0536 -5.0536 -4.6638 -4.6638 -4.6589 -4.6589 -4.2861 -4.2861 -4.2671 -4.2671 -4.2040 -4.2040 2.0790 2.0790 2.0888 2.0888 2.3711 2.3711 2.4376 2.4376 2.5676 2.5676 3.0145 3.0145 3.2142 3.2142 3.4495 3.4495 3.4678 3.4678 3.5199 3.5199 3.5620 3.5620 3.8870 3.8870 4.0309 4.0309 4.3651 4.3651 4.7378 4.7378 4.8321 4.8321 4.8623 4.8623 5.1187 5.1187 5.2599 5.2599 5.3058 5.3058 5.3184 5.3184 5.4423 5.4423 5.5542 5.5542 5.5938 5.5938 5.8344 5.8344 5.8528 5.8528 6.3027 6.3027 6.7070 6.7070 6.7653 6.7653 6.8502 6.8502 k = 0.0606 0.1050-0.0000 ( 21785 PWs) bands (ev): -5.0610 -5.0610 -4.6593 -4.6593 -4.6545 -4.6545 -4.2815 -4.2815 -4.2690 -4.2690 -4.2074 -4.2074 2.0918 2.0918 2.0989 2.0989 2.3485 2.3485 2.4302 2.4302 2.5621 2.5621 3.0170 3.0170 3.1984 3.1984 3.4557 3.4557 3.4740 3.4740 3.5238 3.5238 3.5750 3.5750 3.8868 3.8868 4.0103 4.0103 4.3851 4.3851 4.7500 4.7500 4.8281 4.8281 4.8982 4.8982 5.1302 5.1302 5.2397 5.2397 5.2975 5.2975 5.3071 5.3071 5.4134 5.4134 5.5973 5.5973 5.6133 5.6133 5.8384 5.8384 5.8452 5.8452 6.2257 6.2257 6.7389 6.7389 6.7440 6.7440 6.8275 6.8275 k = 0.0455 0.0787-0.0000 ( 21789 PWs) bands (ev): -5.0668 -5.0668 -4.6558 -4.6558 -4.6510 -4.6510 -4.2782 -4.2782 -4.2704 -4.2704 -4.2102 -4.2102 2.1009 2.1009 2.1131 2.1131 2.3253 2.3253 2.4230 2.4230 2.5594 2.5594 3.0193 3.0193 3.1849 3.1849 3.4556 3.4556 3.4826 3.4826 3.5148 3.5148 3.6020 3.6020 3.8865 3.8865 3.9914 3.9914 4.4012 4.4012 4.7657 4.7657 4.8249 4.8249 4.9228 4.9228 5.1432 5.1432 5.2154 5.2154 5.2912 5.2912 5.3017 5.3017 5.3893 5.3893 5.6012 5.6012 5.6757 5.6757 5.8397 5.8397 5.8416 5.8416 6.1490 6.1490 6.7157 6.7157 6.7687 6.7687 6.8103 6.8103 k = 0.0303 0.0525-0.0000 ( 21817 PWs) bands (ev): -5.0710 -5.0710 -4.6532 -4.6532 -4.6484 -4.6484 -4.2761 -4.2761 -4.2711 -4.2711 -4.2122 -4.2122 2.1070 2.1070 2.1283 2.1283 2.3043 2.3043 2.4166 2.4166 2.5583 2.5583 3.0211 3.0211 3.1746 3.1746 3.4543 3.4543 3.4896 3.4896 3.5066 3.5066 3.6261 3.6261 3.8861 3.8861 3.9757 3.9757 4.4127 4.4127 4.7821 4.7821 4.8226 4.8226 4.9373 4.9373 5.1524 5.1524 5.1957 5.1957 5.2873 5.2873 5.2994 5.2994 5.3713 5.3713 5.6038 5.6038 5.7403 5.7403 5.8358 5.8358 5.8440 5.8440 6.0747 6.0747 6.6968 6.6968 6.7835 6.7835 6.7984 6.7984 k = 0.0152 0.0262-0.0000 ( 21843 PWs) bands (ev): -5.0735 -5.0735 -4.6516 -4.6516 -4.6468 -4.6468 -4.2752 -4.2752 -4.2712 -4.2712 -4.2135 -4.2135 2.1109 2.1109 2.1403 2.1403 2.2887 2.2887 2.4123 2.4123 2.5581 2.5581 3.0223 3.0223 3.1681 3.1681 3.4533 3.4533 3.4931 3.4931 3.5023 3.5023 3.6422 3.6422 3.8858 3.8858 3.9652 3.9652 4.4196 4.4196 4.7951 4.7951 4.8211 4.8211 4.9443 4.9443 5.1515 5.1515 5.1891 5.1891 5.2851 5.2851 5.2985 5.2985 5.3600 5.3600 5.6053 5.6053 5.8007 5.8007 5.8337 5.8337 5.8455 5.8455 6.0085 6.0085 6.6846 6.6846 6.7885 6.7885 6.7935 6.7935 k = 0.0000 0.0000 0.0000 ( 21839 PWs) bands (ev): -5.0744 -5.0744 -4.6511 -4.6511 -4.6463 -4.6463 -4.2750 -4.2750 -4.2710 -4.2710 -4.2139 -4.2139 2.1122 2.1122 2.1451 2.1451 2.2828 2.2828 2.4108 2.4108 2.5580 2.5580 3.0227 3.0227 3.1660 3.1660 3.4530 3.4530 3.4936 3.4936 3.5014 3.5014 3.6479 3.6479 3.8856 3.8856 3.9614 3.9614 4.4218 4.4218 4.8001 4.8001 4.8206 4.8206 4.9462 4.9462 5.1486 5.1486 5.1893 5.1893 5.2844 5.2844 5.2984 5.2984 5.3562 5.3562 5.6058 5.6058 5.8312 5.8312 5.8345 5.8345 5.8460 5.8460 5.9745 5.9745 6.6804 6.6804 6.7873 6.7873 6.7943 6.7943 k = 0.0000 0.0000 0.0000 ( 21839 PWs) bands (ev): -5.0744 -5.0744 -4.6511 -4.6511 -4.6463 -4.6463 -4.2750 -4.2750 -4.2710 -4.2710 -4.2139 -4.2139 2.1122 2.1122 2.1451 2.1451 2.2828 2.2828 2.4108 2.4108 2.5580 2.5580 3.0227 3.0227 3.1660 3.1660 3.4530 3.4530 3.4936 3.4936 3.5014 3.5014 3.6479 3.6479 3.8856 3.8856 3.9614 3.9614 4.4218 4.4218 4.8001 4.8001 4.8206 4.8206 4.9462 4.9462 5.1486 5.1486 5.1893 5.1893 5.2844 5.2844 5.2984 5.2984 5.3562 5.3562 5.6058 5.6058 5.8312 5.8312 5.8345 5.8345 5.8460 5.8460 5.9745 5.9745 6.6804 6.6804 6.7873 6.7873 6.7943 6.7943 k = 0.0000 0.0000 0.0300 ( 21839 PWs) bands (ev): -5.0735 -5.0735 -4.6506 -4.6506 -4.6458 -4.6458 -4.2753 -4.2753 -4.2713 -4.2713 -4.2149 -4.2149 2.1121 2.1121 2.1482 2.1482 2.2809 2.2809 2.4122 2.4122 2.5560 2.5560 3.0230 3.0230 3.1667 3.1667 3.4519 3.4519 3.4943 3.4943 3.5053 3.5053 3.6470 3.6470 3.8863 3.8863 3.9633 3.9633 4.4216 4.4216 4.7984 4.7984 4.8188 4.8188 4.9397 4.9397 5.1432 5.1432 5.1768 5.1768 5.2853 5.2853 5.2993 5.2993 5.3806 5.3806 5.6095 5.6095 5.8312 5.8312 5.8344 5.8344 5.8419 5.8419 5.9735 5.9735 6.6825 6.6825 6.7868 6.7868 6.7948 6.7948 k = 0.0000 0.0000 0.0601 ( 21803 PWs) bands (ev): -5.0707 -5.0707 -4.6490 -4.6490 -4.6443 -4.6443 -4.2760 -4.2760 -4.2721 -4.2721 -4.2177 -4.2177 2.1125 2.1125 2.1568 2.1568 2.2754 2.2754 2.4161 2.4161 2.5502 2.5502 3.0240 3.0240 3.1691 3.1691 3.4488 3.4488 3.4965 3.4965 3.5163 3.5163 3.6448 3.6448 3.8881 3.8881 3.9687 3.9687 4.4209 4.4209 4.7935 4.7935 4.8135 4.8135 4.9186 4.9186 5.1193 5.1193 5.1664 5.1664 5.2878 5.2878 5.3022 5.3022 5.4357 5.4357 5.6208 5.6208 5.8300 5.8300 5.8313 5.8313 5.8339 5.8339 5.9705 5.9705 6.6887 6.6887 6.7857 6.7857 6.7960 6.7960 k = 0.0000 0.0000 0.0901 ( 21839 PWs) bands (ev): -5.0662 -5.0662 -4.6466 -4.6466 -4.6418 -4.6418 -4.2773 -4.2773 -4.2734 -4.2734 -4.2223 -4.2223 2.1144 2.1144 2.1698 2.1698 2.2672 2.2672 2.4218 2.4218 2.5408 2.5408 3.0261 3.0261 3.1730 3.1730 3.4436 3.4436 3.5000 3.5000 3.5319 3.5319 3.6429 3.6429 3.8911 3.8911 3.9775 3.9775 4.4194 4.4194 4.7858 4.7858 4.8050 4.8050 4.8816 4.8816 5.0829 5.0829 5.1728 5.1728 5.2921 5.2921 5.3069 5.3069 5.5031 5.5031 5.6396 5.6396 5.8108 5.8108 5.8315 5.8315 5.8333 5.8333 5.9659 5.9659 6.6985 6.6985 6.7842 6.7842 6.7978 6.7978 k = 0.0000 0.0000 0.1202 ( 21833 PWs) bands (ev): -5.0598 -5.0598 -4.6431 -4.6431 -4.6384 -4.6384 -4.2790 -4.2790 -4.2752 -4.2752 -4.2287 -4.2287 2.1185 2.1185 2.1864 2.1864 2.2571 2.2571 2.4285 2.4285 2.5285 2.5285 3.0297 3.0297 3.1785 3.1785 3.4363 3.4363 3.5047 3.5047 3.5469 3.5469 3.6452 3.6452 3.8950 3.8950 3.9896 3.9896 4.4167 4.4167 4.7760 4.7760 4.7937 4.7937 4.8316 4.8316 5.0417 5.0417 5.1929 5.1929 5.2979 5.2979 5.3133 5.3133 5.5759 5.5759 5.6659 5.6659 5.7851 5.7851 5.8320 5.8320 5.8323 5.8323 5.9599 5.9599 6.7110 6.7110 6.7829 6.7829 6.7997 6.7997 k = 0.0000 0.0000 0.1502 ( 21839 PWs) bands (ev): -5.0516 -5.0516 -4.6387 -4.6387 -4.6340 -4.6340 -4.2813 -4.2813 -4.2776 -4.2776 -4.2368 -4.2368 2.1250 2.1250 2.2063 2.2063 2.2459 2.2459 2.4355 2.4355 2.5139 2.5139 3.0351 3.0351 3.1855 3.1855 3.4268 3.4268 3.5106 3.5106 3.5534 3.5534 3.6585 3.6585 3.8999 3.8999 4.0044 4.0044 4.4124 4.4124 4.7649 4.7649 4.7737 4.7737 4.7802 4.7802 4.9957 4.9957 5.2253 5.2253 5.3052 5.3052 5.3214 5.3214 5.6514 5.6514 5.6994 5.6994 5.7540 5.7540 5.8311 5.8311 5.8329 5.8329 5.9530 5.9530 6.7254 6.7254 6.7821 6.7821 6.8013 6.8013 k = 0.0000 0.0000 0.1803 ( 21827 PWs) bands (ev): -5.0417 -5.0417 -4.6333 -4.6333 -4.6287 -4.6287 -4.2841 -4.2841 -4.2805 -4.2805 -4.2467 -4.2467 2.1340 2.1340 2.2291 2.2291 2.2344 2.2344 2.4423 2.4423 2.4980 2.4980 3.0423 3.0423 3.1940 3.1940 3.4153 3.4153 3.5174 3.5174 3.5479 3.5479 3.6852 3.6852 3.9053 3.9053 4.0216 4.0216 4.4060 4.4060 4.7116 4.7116 4.7534 4.7534 4.7653 4.7653 4.9450 4.9450 5.2682 5.2682 5.3140 5.3140 5.3311 5.3311 5.7168 5.7168 5.7277 5.7277 5.7418 5.7418 5.8296 5.8296 5.8346 5.8346 5.9459 5.9459 6.7411 6.7411 6.7824 6.7824 6.8026 6.8026 k = 0.0000 0.0000 0.2103 ( 21797 PWs) bands (ev): -5.0301 -5.0301 -4.6270 -4.6270 -4.6225 -4.6225 -4.2875 -4.2875 -4.2840 -4.2840 -4.2584 -4.2584 2.1456 2.1456 2.2230 2.2230 2.2546 2.2546 2.4484 2.4484 2.4813 2.4813 3.0511 3.0511 3.2040 3.2040 3.4015 3.4015 3.5251 3.5251 3.5334 3.5334 3.7211 3.7211 3.9109 3.9109 4.0408 4.0408 4.3973 4.3973 4.6479 4.6479 4.7423 4.7423 4.7498 4.7498 4.8905 4.8905 5.3197 5.3197 5.3241 5.3241 5.3422 5.3422 5.6782 5.6782 5.7892 5.7892 5.7994 5.7994 5.8277 5.8277 5.8416 5.8416 5.9399 5.9399 6.7572 6.7572 6.7840 6.7840 6.8033 6.8033 k = 0.0000 0.0000 0.2404 ( 21815 PWs) bands (ev): -5.0169 -5.0169 -4.6199 -4.6199 -4.6154 -4.6154 -4.2914 -4.2914 -4.2881 -4.2881 -4.2716 -4.2716 2.1597 2.1597 2.2123 2.2123 2.2825 2.2825 2.4536 2.4536 2.4649 2.4649 3.0613 3.0613 3.2153 3.2153 3.3856 3.3856 3.5133 3.5133 3.5333 3.5333 3.7619 3.7619 3.9163 3.9163 4.0615 4.0615 4.3864 4.3864 4.5836 4.5836 4.7325 4.7325 4.7344 4.7344 4.8337 4.8337 5.3354 5.3354 5.3548 5.3548 5.3777 5.3777 5.6363 5.6363 5.8255 5.8255 5.8278 5.8278 5.8443 5.8443 5.8889 5.8889 5.9393 5.9393 6.7732 6.7732 6.7871 6.7871 6.8034 6.8034 k = 0.0000 0.0000 0.2704 ( 21821 PWs) bands (ev): -5.0021 -5.0021 -4.6119 -4.6119 -4.6076 -4.6076 -4.2958 -4.2958 -4.2927 -4.2927 -4.2865 -4.2865 2.1763 2.1763 2.2026 2.2026 2.3124 2.3124 2.4493 2.4493 2.4575 2.4575 3.0720 3.0720 3.2278 3.2278 3.3677 3.3677 3.4896 3.4896 3.5421 3.5421 3.8052 3.8052 3.9208 3.9208 4.0834 4.0834 4.3738 4.3738 4.5197 4.5197 4.7199 4.7199 4.7240 4.7240 4.7761 4.7761 5.3480 5.3480 5.3688 5.3688 5.4391 5.4391 5.5926 5.5926 5.8228 5.8228 5.8314 5.8314 5.9061 5.9061 5.9238 5.9238 5.9801 5.9801 6.7889 6.7889 6.7919 6.7919 6.8029 6.8029 k = 0.0000 0.0000 0.3005 ( 21821 PWs) bands (ev): -4.9858 -4.9858 -4.6032 -4.6032 -4.5989 -4.5989 -4.3029 -4.3029 -4.3009 -4.3009 -4.2980 -4.2980 2.1943 2.1943 2.1954 2.1954 2.3441 2.3441 2.4352 2.4352 2.4598 2.4598 3.0825 3.0825 3.2408 3.2408 3.3483 3.3483 3.4635 3.4635 3.5512 3.5512 3.8493 3.8493 3.9236 3.9236 4.1058 4.1058 4.3608 4.3608 4.4565 4.4565 4.7067 4.7067 4.7170 4.7170 4.7190 4.7190 5.3616 5.3616 5.3840 5.3840 5.4994 5.4994 5.5483 5.5483 5.8195 5.8195 5.8324 5.8324 5.9343 5.9343 5.9742 5.9742 6.0554 6.0554 6.7984 6.7984 6.8019 6.8019 6.8041 6.8041 k = 0.0000 0.0000 0.3305 ( 21821 PWs) bands (ev): -4.9680 -4.9680 -4.5937 -4.5937 -4.5895 -4.5895 -4.3208 -4.3208 -4.3066 -4.3066 -4.3039 -4.3039 2.1876 2.1876 2.2169 2.2169 2.3771 2.3771 2.4232 2.4232 2.4605 2.4605 3.0914 3.0914 3.2531 3.2531 3.3293 3.3293 3.4362 3.4362 3.5606 3.5606 3.8928 3.8928 3.9240 3.9240 4.1286 4.1286 4.3487 4.3487 4.3944 4.3944 4.6641 4.6641 4.6950 4.6950 4.7110 4.7110 5.3761 5.3761 5.4005 5.4005 5.5046 5.5046 5.5521 5.5521 5.8156 5.8156 5.8315 5.8315 5.9570 5.9570 6.0481 6.0481 6.1338 6.1338 6.8004 6.8004 6.8064 6.8064 6.8187 6.8187 k = 0.0000 0.0000 0.3606 ( 21802 PWs) bands (ev): -4.9487 -4.9487 -4.5835 -4.5835 -4.5795 -4.5795 -4.3401 -4.3401 -4.3128 -4.3128 -4.3104 -4.3104 2.1828 2.1828 2.2406 2.2406 2.4109 2.4109 2.4135 2.4135 2.4593 2.4593 3.0972 3.0972 3.2592 3.2592 3.3162 3.3162 3.4090 3.4090 3.5702 3.5702 3.9211 3.9211 3.9347 3.9347 4.1514 4.1514 4.3335 4.3335 4.3392 4.3392 4.6127 4.6127 4.6849 4.6849 4.7055 4.7055 5.3903 5.3903 5.4181 5.4181 5.4634 5.4634 5.5900 5.5900 5.8109 5.8109 5.8282 5.8282 6.0014 6.0014 6.1272 6.1272 6.2122 6.2122 6.7988 6.7988 6.8156 6.8156 6.8252 6.8252 k = 0.0000 0.0000 0.3906 ( 21826 PWs) bands (ev): -4.9282 -4.9282 -4.5728 -4.5728 -4.5689 -4.5689 -4.3607 -4.3607 -4.3197 -4.3197 -4.3175 -4.3175 2.1801 2.1801 2.2667 2.2667 2.4066 2.4066 2.4448 2.4448 2.4559 2.4559 3.0979 3.0979 3.2502 3.2502 3.3186 3.3186 3.3835 3.3835 3.5800 3.5800 3.9144 3.9144 3.9735 3.9735 4.1739 4.1739 4.2746 4.2746 4.3338 4.3338 4.5662 4.5662 4.6758 4.6758 4.6998 4.6998 5.3971 5.3971 5.4332 5.4332 5.4369 5.4369 5.6099 5.6099 5.8054 5.8054 5.8221 5.8221 6.0709 6.0709 6.2106 6.2106 6.2900 6.2900 6.7969 6.7969 6.8256 6.8256 6.8280 6.8280 k = 0.0000 0.0000 0.4206 ( 21820 PWs) bands (ev): -4.9065 -4.9065 -4.5614 -4.5614 -4.5577 -4.5577 -4.3824 -4.3824 -4.3272 -4.3272 -4.3253 -4.3253 2.1797 2.1797 2.2948 2.2948 2.4027 2.4027 2.4504 2.4504 2.4781 2.4781 3.0916 3.0916 3.2299 3.2299 3.3336 3.3336 3.3612 3.3612 3.5899 3.5899 3.9037 3.9037 4.0067 4.0067 4.1959 4.1959 4.2196 4.2196 4.3333 4.3333 4.5254 4.5254 4.6668 4.6668 4.6934 4.6934 5.3751 5.3751 5.4366 5.4366 5.4567 5.4567 5.6142 5.6142 5.7991 5.7991 5.8136 5.8136 6.1624 6.1624 6.2974 6.2974 6.3667 6.3667 6.7951 6.7951 6.8312 6.8312 6.8359 6.8359 k = 0.0000 0.0000 0.4507 ( 21808 PWs) bands (ev): -4.8837 -4.8837 -4.5496 -4.5496 -4.5461 -4.5461 -4.4054 -4.4054 -4.3353 -4.3353 -4.3337 -4.3337 2.1816 2.1816 2.3249 2.3249 2.4020 2.4020 2.4426 2.4426 2.5098 2.5098 3.0769 3.0769 3.2067 3.2067 3.3431 3.3431 3.3539 3.3539 3.6000 3.6000 3.8892 3.8892 4.0280 4.0280 4.1748 4.1748 4.2174 4.2174 4.3381 4.3381 4.4911 4.4911 4.6567 4.6567 4.6856 4.6856 5.3458 5.3458 5.4533 5.4533 5.4774 5.4774 5.6071 5.6071 5.7919 5.7919 5.8029 5.8029 6.2704 6.2704 6.3860 6.3860 6.4417 6.4417 6.7934 6.7934 6.8343 6.8343 6.8460 6.8460 k = 0.0000 0.0000 0.4807 ( 21838 PWs) bands (ev): -4.8598 -4.8598 -4.5374 -4.5374 -4.5340 -4.5340 -4.4293 -4.4293 -4.3440 -4.3440 -4.3427 -4.3427 2.1859 2.1859 2.3568 2.3568 2.4045 2.4045 2.4326 2.4326 2.5390 2.5390 3.0534 3.0534 3.1843 3.1843 3.3291 3.3291 3.3773 3.3773 3.6104 3.6104 3.8718 3.8718 4.0224 4.0224 4.1552 4.1552 4.2381 4.2381 4.3480 4.3480 4.4636 4.4636 4.6440 4.6440 4.6761 4.6761 5.3214 5.3214 5.4725 5.4725 5.4989 5.4989 5.5925 5.5925 5.7838 5.7838 5.7905 5.7905 6.3904 6.3904 6.4749 6.4749 6.5145 6.5145 6.7920 6.7920 6.8368 6.8368 6.8557 6.8557 k = 0.0000 0.0000 0.5108 ( 21832 PWs) bands (ev): -4.8350 -4.8350 -4.5248 -4.5248 -4.5217 -4.5217 -4.4542 -4.4542 -4.3532 -4.3532 -4.3522 -4.3522 2.1926 2.1926 2.3901 2.3901 2.4101 2.4101 2.4204 2.4204 2.5644 2.5644 3.0224 3.0224 3.1653 3.1653 3.3176 3.3176 3.4029 3.4029 3.6211 3.6211 3.8523 3.8523 3.9865 3.9865 4.1648 4.1648 4.2580 4.2580 4.3623 4.3623 4.4427 4.4427 4.6275 4.6275 4.6646 4.6646 5.3042 5.3042 5.4929 5.4929 5.5210 5.5210 5.5728 5.5728 5.7746 5.7746 5.7763 5.7763 6.5186 6.5186 6.5619 6.5619 6.5843 6.5843 6.7911 6.7911 6.8383 6.8383 6.8649 6.8649 k = 0.0000 0.0000 0.5408 ( 21856 PWs) bands (ev): -4.8094 -4.8094 -4.5119 -4.5119 -4.5090 -4.5090 -4.4799 -4.4799 -4.3631 -4.3631 -4.3624 -4.3624 2.2016 2.2016 2.4062 2.4062 2.4189 2.4189 2.4242 2.4242 2.5852 2.5852 2.9855 2.9855 3.1514 3.1514 3.3068 3.3068 3.4306 3.4306 3.6323 3.6323 3.8317 3.8317 3.9375 3.9375 4.1874 4.1874 4.2769 4.2769 4.3803 4.3803 4.4275 4.4275 4.6065 4.6065 4.6508 4.6508 5.2951 5.2951 5.5141 5.5141 5.5435 5.5435 5.5495 5.5495 5.7607 5.7607 5.7642 5.7642 6.6444 6.6444 6.6490 6.6490 6.6526 6.6526 6.7911 6.7911 6.8384 6.8384 6.8745 6.8745 k = 0.0000 0.0000 0.5709 ( 21850 PWs) bands (ev): -4.7831 -4.7831 -4.5063 -4.5063 -4.4988 -4.4988 -4.4962 -4.4962 -4.3734 -4.3734 -4.3731 -4.3731 2.2129 2.2129 2.3902 2.3902 2.4304 2.4304 2.4579 2.4579 2.6013 2.6013 2.9446 2.9446 3.1442 3.1442 3.2951 3.2951 3.4604 3.4604 3.6440 3.6440 3.8106 3.8106 3.8852 3.8852 4.2142 4.2142 4.2945 4.2945 4.4012 4.4012 4.4171 4.4171 4.5807 4.5807 4.6348 4.6348 5.2943 5.2943 5.5237 5.5237 5.5357 5.5357 5.5662 5.5662 5.7438 5.7438 5.7527 5.7527 6.7115 6.7115 6.7194 6.7194 6.7803 6.7803 6.7920 6.7920 6.8371 6.8371 6.8897 6.8897 k = 0.0000 0.0000 0.6009 ( 21844 PWs) bands (ev): -4.7561 -4.7561 -4.5333 -4.5333 -4.4857 -4.4857 -4.4833 -4.4833 -4.3843 -4.3843 -4.3843 -4.3843 2.2262 2.2262 2.3727 2.3727 2.4444 2.4444 2.4889 2.4889 2.6143 2.6143 2.9010 2.9010 3.1444 3.1444 3.2812 3.2812 3.4923 3.4923 3.6564 3.6564 3.7898 3.7898 3.8329 3.8329 4.2428 4.2428 4.3105 4.3105 4.4103 4.4103 4.4243 4.4243 4.5508 4.5508 4.6165 4.6165 5.3012 5.3012 5.4962 5.4962 5.5576 5.5576 5.5888 5.5888 5.7257 5.7257 5.7398 5.7398 6.7663 6.7663 6.7834 6.7834 6.7941 6.7941 6.8343 6.8343 6.8596 6.8596 6.9051 6.9051 k = 0.0000 0.0000 0.6310 ( 21826 PWs) bands (ev): -4.7287 -4.7287 -4.5607 -4.5607 -4.4724 -4.4724 -4.4703 -4.4703 -4.3959 -4.3959 -4.3956 -4.3956 2.2415 2.2415 2.3540 2.3540 2.4604 2.4604 2.5124 2.5124 2.6290 2.6290 2.8561 2.8561 3.1519 3.1519 3.2647 3.2647 3.5263 3.5263 3.6696 3.6696 3.7696 3.7696 3.7820 3.7820 4.2724 4.2724 4.3244 4.3244 4.4062 4.4062 4.4488 4.4488 4.5178 4.5178 4.5961 4.5961 5.3146 5.3146 5.4676 5.4676 5.5797 5.5797 5.6112 5.6112 5.7067 5.7067 5.7254 5.7254 6.7973 6.7973 6.8127 6.8127 6.8301 6.8301 6.8329 6.8329 6.8782 6.8782 6.9067 6.9067 k = 0.0000 0.0000 0.6610 ( 21814 PWs) bands (ev): -4.7009 -4.7009 -4.5885 -4.5885 -4.4592 -4.4592 -4.4574 -4.4574 -4.4080 -4.4080 -4.4073 -4.4073 2.2583 2.2583 2.3347 2.3347 2.4774 2.4774 2.5232 2.5232 2.6518 2.6518 2.8109 2.8109 3.1655 3.1655 3.2459 3.2459 3.5627 3.5627 3.6836 3.6836 3.7331 3.7331 3.7503 3.7503 4.3016 4.3016 4.3355 4.3355 4.4048 4.4048 4.4742 4.4742 4.4836 4.4836 4.5739 4.5739 5.3334 5.3334 5.4386 5.4386 5.6017 5.6017 5.6329 5.6329 5.6868 5.6868 5.7096 5.7096 6.8017 6.8017 6.8249 6.8249 6.8477 6.8477 6.8643 6.8643 6.8891 6.8891 6.9090 6.9090 k = 0.0000 0.0000 0.6911 ( 21850 PWs) bands (ev): -4.6729 -4.6729 -4.6166 -4.6166 -4.4461 -4.4461 -4.4445 -4.4445 -4.4204 -4.4204 -4.4195 -4.4195 2.2764 2.2764 2.3150 2.3150 2.4945 2.4945 2.5208 2.5208 2.6844 2.6844 2.7663 2.7663 3.1835 3.1835 3.2253 3.2253 3.6015 3.6015 3.6867 3.6867 3.6987 3.6987 3.7320 3.7320 4.3265 4.3265 4.3421 4.3421 4.4089 4.4089 4.4508 4.4508 4.4999 4.4999 4.5502 4.5502 5.3563 5.3563 5.4099 5.4099 5.6236 5.6236 5.6539 5.6539 5.6663 5.6663 5.6924 5.6924 6.8070 6.8070 6.8190 6.8190 6.8681 6.8681 6.8767 6.8767 6.9011 6.9011 6.9123 6.9123 k = 0.0000 0.0000 0.7211 ( 21820 PWs) bands (ev): -4.6448 -4.6448 -4.6448 -4.6448 -4.4331 -4.4331 -4.4331 -4.4331 -4.4319 -4.4319 -4.4319 -4.4319 2.2954 2.2954 2.2954 2.2954 2.5098 2.5098 2.5098 2.5098 2.7235 2.7235 2.7235 2.7235 3.2040 3.2040 3.2040 3.2040 3.6428 3.6428 3.6428 3.6428 3.7148 3.7148 3.7148 3.7148 4.3407 4.3407 4.3407 4.3407 4.4239 4.4239 4.4239 4.4239 4.5254 4.5254 4.5254 4.5254 5.3821 5.3821 5.3821 5.3821 5.6451 5.6451 5.6451 5.6451 5.6737 5.6737 5.6737 5.6737 6.8129 6.8129 6.8129 6.8129 6.8766 6.8766 6.8766 6.8766 6.9106 6.9106 6.9106 6.9106 k = 0.0000 0.0000 0.7211 ( 21820 PWs) bands (ev): -4.6448 -4.6448 -4.6448 -4.6448 -4.4331 -4.4331 -4.4331 -4.4331 -4.4319 -4.4319 -4.4319 -4.4319 2.2954 2.2954 2.2954 2.2954 2.5098 2.5098 2.5098 2.5098 2.7235 2.7235 2.7235 2.7235 3.2040 3.2040 3.2040 3.2040 3.6428 3.6428 3.6428 3.6428 3.7148 3.7148 3.7148 3.7148 4.3407 4.3407 4.3407 4.3407 4.4239 4.4239 4.4239 4.4239 4.5254 4.5254 4.5254 4.5254 5.3821 5.3821 5.3821 5.3821 5.6451 5.6451 5.6451 5.6451 5.6737 5.6737 5.6737 5.6737 6.8129 6.8129 6.8129 6.8129 6.8766 6.8766 6.8766 6.8766 6.9106 6.9106 6.9106 6.9106 k = 0.0263 0.0152 0.7211 ( 21834 PWs) bands (ev): -4.6443 -4.6443 -4.6443 -4.6443 -4.4333 -4.4333 -4.4333 -4.4333 -4.4321 -4.4321 -4.4320 -4.4320 2.2943 2.2943 2.2943 2.2943 2.5078 2.5078 2.5079 2.5079 2.7232 2.7232 2.7232 2.7232 3.2063 3.2063 3.2063 3.2063 3.6402 3.6402 3.6405 3.6405 3.7171 3.7171 3.7174 3.7174 4.3360 4.3360 4.3366 4.3366 4.4255 4.4255 4.4269 4.4269 4.5307 4.5307 4.5315 4.5315 5.3830 5.3830 5.3830 5.3830 5.6468 5.6468 5.6469 5.6469 5.6755 5.6755 5.6755 5.6755 6.8115 6.8115 6.8116 6.8116 6.8759 6.8759 6.8762 6.8762 6.9107 6.9107 6.9108 6.9108 k = 0.0526 0.0304 0.7211 ( 21838 PWs) bands (ev): -4.6431 -4.6431 -4.6431 -4.6431 -4.4341 -4.4341 -4.4339 -4.4339 -4.4327 -4.4327 -4.4324 -4.4324 2.2909 2.2909 2.2911 2.2911 2.5020 2.5020 2.5023 2.5023 2.7221 2.7221 2.7223 2.7223 3.2130 3.2130 3.2133 3.2133 3.6330 3.6330 3.6354 3.6354 3.7226 3.7226 3.7247 3.7247 4.3245 4.3245 4.3273 4.3273 4.4273 4.4273 4.4355 4.4355 4.5444 4.5444 4.5494 4.5494 5.3856 5.3856 5.3857 5.3857 5.6515 5.6515 5.6520 5.6520 5.6807 5.6807 5.6810 5.6810 6.8070 6.8070 6.8073 6.8073 6.8734 6.8734 6.8754 6.8754 6.9109 6.9109 6.9122 6.9122 k = 0.0789 0.0456 0.7211 ( 21834 PWs) bands (ev): -4.6411 -4.6411 -4.6411 -4.6411 -4.4354 -4.4354 -4.4347 -4.4347 -4.4338 -4.4338 -4.4331 -4.4331 2.2854 2.2854 2.2860 2.2860 2.4926 2.4926 2.4937 2.4937 2.7199 2.7199 2.7204 2.7204 3.2237 3.2237 3.2247 3.2247 3.6227 3.6227 3.6294 3.6294 3.7291 3.7291 3.7348 3.7348 4.3111 4.3111 4.3172 4.3172 4.4282 4.4282 4.4478 4.4478 4.5631 4.5631 4.5757 4.5757 5.3901 5.3901 5.3903 5.3903 5.6586 5.6586 5.6601 5.6601 5.6896 5.6896 5.6906 5.6906 6.7979 6.7979 6.7987 6.7987 6.8693 6.8693 6.8751 6.8751 6.9121 6.9121 6.9155 6.9155 k = 0.1053 0.0608 0.7211 ( 21834 PWs) bands (ev): -4.6383 -4.6383 -4.6383 -4.6383 -4.4373 -4.4373 -4.4361 -4.4361 -4.4351 -4.4351 -4.4339 -4.4339 2.2779 2.2779 2.2793 2.2793 2.4803 2.4803 2.4828 2.4828 2.7162 2.7162 2.7174 2.7174 3.2378 3.2378 3.2400 3.2400 3.6109 3.6109 3.6244 3.6244 3.7353 3.7353 3.7464 3.7464 4.3000 4.3000 4.3088 4.3088 4.4290 4.4290 4.4620 4.4620 4.5844 4.5844 4.6064 4.6064 5.3968 5.3968 5.3971 5.3971 5.6673 5.6673 5.6704 5.6704 5.7024 5.7024 5.7043 5.7043 6.7831 6.7831 6.7842 6.7842 6.8647 6.8647 6.8752 6.8752 6.9154 6.9154 6.9212 6.9212 k = 0.1316 0.0760 0.7211 ( 21842 PWs) bands (ev): -4.6347 -4.6347 -4.6347 -4.6347 -4.4397 -4.4397 -4.4381 -4.4381 -4.4366 -4.4366 -4.4350 -4.4350 2.2687 2.2687 2.2712 2.2712 2.4660 2.4660 2.4704 2.4704 2.7106 2.7106 2.7128 2.7128 3.2547 3.2547 3.2582 3.2582 3.5985 3.5985 3.6212 3.6212 3.7402 3.7402 3.7582 3.7582 4.2931 4.2931 4.3037 4.3037 4.4305 4.4305 4.4772 4.4772 4.6064 4.6064 4.6385 4.6385 5.4058 5.4058 5.4063 5.4063 5.6774 5.6774 5.6825 5.6825 5.7191 5.7191 5.7221 5.7221 6.7619 6.7619 6.7625 6.7625 6.8608 6.8608 6.8757 6.8757 6.9216 6.9216 6.9291 6.9291 k = 0.1579 0.0912 0.7211 ( 21834 PWs) bands (ev): -4.6305 -4.6305 -4.6305 -4.6305 -4.4425 -4.4425 -4.4407 -4.4407 -4.4380 -4.4380 -4.4362 -4.4362 2.2582 2.2582 2.2620 2.2620 2.4504 2.4504 2.4571 2.4571 2.7031 2.7031 2.7063 2.7063 3.2736 3.2736 3.2785 3.2785 3.5864 3.5864 3.6207 3.6207 3.7433 3.7433 3.7697 3.7697 4.2915 4.2915 4.3027 4.3027 4.4332 4.4332 4.4931 4.4931 4.6276 4.6276 4.6700 4.6700 5.4176 5.4176 5.4183 5.4183 5.6888 5.6888 5.6960 5.6960 5.7394 5.7394 5.7432 5.7432 6.7333 6.7333 6.7341 6.7341 6.8582 6.8582 6.8764 6.8764 6.9311 6.9311 6.9387 6.9387 k = 0.1842 0.1064 0.7211 ( 21828 PWs) bands (ev): -4.6255 -4.6255 -4.6255 -4.6255 -4.4459 -4.4459 -4.4440 -4.4440 -4.4395 -4.4395 -4.4376 -4.4376 2.2466 2.2466 2.2520 2.2520 2.4344 2.4344 2.4434 2.4434 2.6935 2.6935 2.6980 2.6980 3.2941 3.2941 3.2997 3.2997 3.5751 3.5751 3.6234 3.6234 3.7445 3.7445 3.7807 3.7807 4.2953 4.2953 4.3059 4.3059 4.4372 4.4372 4.5095 4.5095 4.6469 4.6469 4.6993 4.6993 5.4323 5.4323 5.4332 5.4332 5.7012 5.7012 5.7107 5.7107 5.7626 5.7626 5.7670 5.7670 6.6973 6.6973 6.6999 6.6999 6.8570 6.8570 6.8776 6.8776 6.9434 6.9434 6.9493 6.9493 k = 0.2105 0.1215 0.7211 ( 21828 PWs) bands (ev): -4.6200 -4.6200 -4.6199 -4.6199 -4.4498 -4.4498 -4.4478 -4.4478 -4.4411 -4.4411 -4.4391 -4.4391 2.2345 2.2345 2.2414 2.2414 2.4185 2.4185 2.4300 2.4300 2.6822 2.6822 2.6876 2.6876 3.3153 3.3153 3.3206 3.3206 3.5651 3.5651 3.6298 3.6298 3.7438 3.7438 3.7910 3.7910 4.3042 4.3042 4.3134 4.3134 4.4426 4.4426 4.5260 4.5260 4.6635 4.6635 4.7256 4.7256 5.4501 5.4501 5.4513 5.4513 5.7147 5.7147 5.7265 5.7265 5.7879 5.7879 5.7927 5.7927 6.6551 6.6551 6.6598 6.6598 6.8573 6.8573 6.8794 6.8794 6.9580 6.9580 6.9597 6.9597 k = 0.2368 0.1367 0.7211 ( 21814 PWs) bands (ev): -4.6139 -4.6139 -4.6138 -4.6138 -4.4541 -4.4541 -4.4521 -4.4521 -4.4426 -4.4426 -4.4407 -4.4407 2.2223 2.2223 2.2305 2.2305 2.4034 2.4034 2.4171 2.4171 2.6693 2.6693 2.6755 2.6755 3.3365 3.3365 3.3403 3.3403 3.5569 3.5569 3.6400 3.6400 3.7413 3.7413 3.8005 3.8005 4.3174 4.3174 4.3245 4.3245 4.4492 4.4492 4.5425 4.5425 4.6770 4.6770 4.7479 4.7479 5.4710 5.4710 5.4727 5.4727 5.7288 5.7288 5.7431 5.7431 5.8145 5.8145 5.8196 5.8196 6.6076 6.6076 6.6143 6.6143 6.8593 6.8593 6.8820 6.8820 6.9689 6.9689 6.9741 6.9741 k = 0.2632 0.1519 0.7211 ( 21806 PWs) bands (ev): -4.6073 -4.6073 -4.6072 -4.6072 -4.4588 -4.4588 -4.4569 -4.4569 -4.4442 -4.4442 -4.4423 -4.4423 2.2102 2.2102 2.2195 2.2195 2.3895 2.3895 2.4050 2.4050 2.6554 2.6554 2.6620 2.6620 3.3571 3.3571 3.3578 3.3578 3.5510 3.5510 3.6538 3.6538 3.7372 3.7372 3.8093 3.8093 4.3340 4.3340 4.3387 4.3387 4.4572 4.4572 4.5588 4.5588 4.6870 4.6870 4.7659 4.7659 5.4951 5.4951 5.4974 5.4974 5.7432 5.7432 5.7603 5.7603 5.8418 5.8418 5.8471 5.8471 6.5557 6.5557 6.5644 6.5644 6.8630 6.8630 6.8854 6.8854 6.9758 6.9758 6.9911 6.9911 k = 0.2895 0.1671 0.7211 ( 21812 PWs) bands (ev): -4.6004 -4.6004 -4.6002 -4.6002 -4.4640 -4.4640 -4.4622 -4.4622 -4.4457 -4.4457 -4.4439 -4.4439 2.1987 2.1987 2.2086 2.2086 2.3773 2.3773 2.3939 2.3939 2.6408 2.6408 2.6475 2.6475 3.3727 3.3727 3.3761 3.3761 3.5480 3.5480 3.6704 3.6704 3.7323 3.7323 3.8174 3.8174 4.3528 4.3528 4.3551 4.3551 4.4665 4.4665 4.5746 4.5746 4.6936 4.6936 4.7792 4.7792 5.5221 5.5221 5.5253 5.5253 5.7576 5.7576 5.7775 5.7775 5.8691 5.8691 5.8743 5.8743 6.5004 6.5004 6.5108 6.5108 6.8686 6.8686 6.8894 6.8894 6.9801 6.9801 7.0086 7.0086 k = 0.3158 0.1823 0.7211 ( 21806 PWs) bands (ev): -4.5931 -4.5931 -4.5929 -4.5929 -4.4696 -4.4696 -4.4679 -4.4679 -4.4471 -4.4471 -4.4455 -4.4455 2.1880 2.1880 2.1981 2.1981 2.3669 2.3669 2.3839 2.3839 2.6262 2.6262 2.6326 2.6326 3.3851 3.3851 3.3926 3.3926 3.5484 3.5484 3.6877 3.6877 3.7278 3.7278 3.8245 3.8245 4.3727 4.3727 4.3727 4.3727 4.4774 4.4774 4.5895 4.5895 4.6971 4.6971 4.7878 4.7878 5.5518 5.5518 5.5564 5.5564 5.7713 5.7713 5.7942 5.7942 5.8959 5.8959 5.9009 5.9009 6.4428 6.4428 6.4549 6.4549 6.8762 6.8762 6.8942 6.8942 6.9824 6.9824 7.0259 7.0259 k = 0.3421 0.1975 0.7211 ( 21800 PWs) bands (ev): -4.5856 -4.5856 -4.5854 -4.5854 -4.4755 -4.4755 -4.4739 -4.4739 -4.4483 -4.4483 -4.4469 -4.4469 2.1785 2.1785 2.1882 2.1882 2.3584 2.3584 2.3751 2.3751 2.6121 2.6121 2.6178 2.6178 3.3951 3.3951 3.4058 3.4058 3.5527 3.5527 3.6986 3.6986 3.7298 3.7298 3.8305 3.8305 4.3903 4.3903 4.3924 4.3924 4.4899 4.4899 4.6032 4.6032 4.6982 4.6982 4.7916 4.7916 5.5838 5.5838 5.5903 5.5903 5.7837 5.7837 5.8096 5.8096 5.9218 5.9218 5.9262 5.9262 6.3841 6.3841 6.3977 6.3977 6.8858 6.8858 6.8996 6.8996 6.9836 6.9836 7.0405 7.0406 k = 0.3684 0.2127 0.7211 ( 21800 PWs) bands (ev): -4.5781 -4.5781 -4.5779 -4.5779 -4.4815 -4.4815 -4.4801 -4.4801 -4.4494 -4.4494 -4.4482 -4.4482 2.1703 2.1703 2.1792 2.1792 2.3520 2.3520 2.3675 2.3675 2.5990 2.5990 2.6039 2.6039 3.4030 3.4030 3.4153 3.4153 3.5610 3.5610 3.6961 3.6961 3.7445 3.7445 3.8351 3.8351 4.4071 4.4071 4.4107 4.4107 4.5042 4.5042 4.6149 4.6149 4.6979 4.6979 4.7910 4.7910 5.6175 5.6175 5.6264 5.6264 5.7941 5.7941 5.8228 5.8228 5.9466 5.9466 5.9500 5.9500 6.3258 6.3258 6.3406 6.3406 6.8973 6.8973 6.9062 6.9062 6.9847 6.9847 7.0451 7.0451 k = 0.3947 0.2279 0.7211 ( 21792 PWs) bands (ev): -4.5708 -4.5708 -4.5705 -4.5705 -4.4876 -4.4876 -4.4863 -4.4863 -4.4503 -4.4503 -4.4494 -4.4494 2.1635 2.1635 2.1712 2.1712 2.3474 2.3474 2.3609 2.3609 2.5875 2.5875 2.5914 2.5914 3.4093 3.4093 3.4212 3.4212 3.5726 3.5726 3.6871 3.6871 3.7636 3.7636 3.8380 3.8380 4.4220 4.4220 4.4265 4.4265 4.5204 4.5204 4.6227 4.6227 4.6986 4.6986 4.7863 4.7863 5.6518 5.6518 5.6640 5.6640 5.8014 5.8014 5.8327 5.8327 5.9704 5.9704 5.9722 5.9722 6.2694 6.2694 6.2852 6.2852 6.9108 6.9108 6.9143 6.9143 6.9862 6.9862 7.0447 7.0447 k = 0.4211 0.2431 0.7211 ( 21790 PWs) bands (ev): -4.5639 -4.5639 -4.5636 -4.5636 -4.4934 -4.4934 -4.4924 -4.4924 -4.4511 -4.4511 -4.4503 -4.4503 2.1584 2.1584 2.1645 2.1645 2.3446 2.3446 2.3555 2.3555 2.5780 2.5780 2.5809 2.5809 3.4143 3.4143 3.4244 3.4244 3.5867 3.5867 3.6756 3.6756 3.7824 3.7824 3.8387 3.8387 4.4343 4.4343 4.4390 4.4390 4.5381 4.5381 4.6244 4.6244 4.7028 4.7028 4.7781 4.7781 5.6857 5.6857 5.7015 5.7015 5.8050 5.8050 5.8379 5.8379 5.9930 5.9930 5.9932 5.9932 6.2170 6.2170 6.2331 6.2331 6.9242 6.9242 6.9259 6.9259 6.9879 6.9879 7.0418 7.0418 k = 0.4474 0.2583 0.7211 ( 21754 PWs) bands (ev): -4.5580 -4.5580 -4.5577 -4.5577 -4.4985 -4.4985 -4.4977 -4.4977 -4.4515 -4.4515 -4.4510 -4.4510 2.1551 2.1551 2.1593 2.1593 2.3435 2.3435 2.3510 2.3510 2.5710 2.5710 2.5729 2.5729 3.4183 3.4183 3.4254 3.4254 3.6020 3.6020 3.6627 3.6627 3.7992 3.7992 3.8368 3.8368 4.4438 4.4438 4.4476 4.4476 4.5567 4.5567 4.6189 4.6189 4.7119 4.7119 4.7669 4.7669 5.7174 5.7174 5.7364 5.7364 5.8045 5.8045 5.8368 5.8368 6.0126 6.0126 6.0153 6.0153 6.1715 6.1715 6.1865 6.1865 6.9360 6.9360 6.9421 6.9421 6.9892 6.9892 7.0342 7.0342 k = 0.4737 0.2735 0.7211 ( 21754 PWs) bands (ev): -4.5537 -4.5537 -4.5535 -4.5535 -4.5021 -4.5021 -4.5017 -4.5017 -4.4518 -4.4518 -4.4515 -4.4515 2.1535 2.1535 2.1556 2.1556 2.3437 2.3437 2.3476 2.3476 2.5669 2.5669 2.5678 2.5678 3.4213 3.4213 3.4251 3.4251 3.6179 3.6179 3.6486 3.6486 3.8133 3.8133 3.8321 3.8321 4.4501 4.4501 4.4523 4.4523 4.5752 4.5752 4.6077 4.6077 4.7247 4.7247 4.7536 4.7536 5.7445 5.7445 5.7620 5.7620 5.8033 5.8033 5.8282 5.8282 6.0305 6.0305 6.0343 6.0343 6.1382 6.1382 6.1488 6.1488 6.9484 6.9484 6.9558 6.9558 6.9913 6.9913 7.0194 7.0194 k = 0.5000 0.2887 0.7211 ( 21740 PWs) bands (ev): -4.5521 -4.5521 -4.5521 -4.5521 -4.5033 -4.5033 -4.5033 -4.5033 -4.4518 -4.4518 -4.4518 -4.4518 2.1537 2.1537 2.1537 2.1537 2.3451 2.3451 2.3451 2.3451 2.5657 2.5657 2.5657 2.5657 3.4236 3.4236 3.4236 3.4236 3.6335 3.6335 3.6335 3.6335 3.8243 3.8243 3.8243 3.8243 4.4530 4.4530 4.4530 4.4530 4.5926 4.5926 4.5926 4.5926 4.7391 4.7391 4.7391 4.7391 5.7631 5.7631 5.7631 5.7631 5.8135 5.8135 5.8135 5.8135 6.0413 6.0413 6.0413 6.0413 6.1286 6.1286 6.1286 6.1286 6.9578 6.9578 6.9578 6.9578 7.0018 7.0018 7.0018 7.0018 k = 0.5000 0.2887 0.7211 ( 21740 PWs) bands (ev): -4.5521 -4.5521 -4.5521 -4.5521 -4.5033 -4.5033 -4.5033 -4.5033 -4.4518 -4.4518 -4.4518 -4.4518 2.1537 2.1537 2.1537 2.1537 2.3451 2.3451 2.3451 2.3451 2.5657 2.5657 2.5657 2.5657 3.4236 3.4236 3.4236 3.4236 3.6335 3.6335 3.6335 3.6335 3.8243 3.8243 3.8243 3.8243 4.4530 4.4530 4.4530 4.4530 4.5926 4.5926 4.5926 4.5926 4.7391 4.7391 4.7391 4.7391 5.7631 5.7631 5.7631 5.7631 5.8135 5.8135 5.8135 5.8135 6.0413 6.0413 6.0413 6.0413 6.1286 6.1286 6.1286 6.1286 6.9578 6.9578 6.9578 6.9578 7.0018 7.0018 7.0018 7.0018 k = 0.4848 0.3149 0.7211 ( 21752 PWs) bands (ev): -4.5519 -4.5519 -4.5519 -4.5519 -4.5032 -4.5032 -4.5032 -4.5032 -4.4521 -4.4521 -4.4521 -4.4521 2.1544 2.1544 2.1544 2.1544 2.3438 2.3438 2.3438 2.3438 2.5645 2.5645 2.5645 2.5645 3.4247 3.4247 3.4247 3.4247 3.6344 3.6344 3.6344 3.6344 3.8251 3.8251 3.8251 3.8251 4.4530 4.4530 4.4530 4.4530 4.5933 4.5933 4.5933 4.5933 4.7387 4.7387 4.7387 4.7387 5.7636 5.7636 5.7636 5.7636 5.8137 5.8138 5.8138 5.8138 6.0391 6.0391 6.0391 6.0391 6.1295 6.1295 6.1295 6.1295 6.9545 6.9545 6.9545 6.9545 6.9993 6.9993 6.9993 6.9993 k = 0.4697 0.3412 0.7211 ( 21746 PWs) bands (ev): -4.5513 -4.5513 -4.5513 -4.5513 -4.5027 -4.5027 -4.5027 -4.5027 -4.4532 -4.4532 -4.4532 -4.4532 2.1565 2.1565 2.1565 2.1565 2.3400 2.3400 2.3400 2.3400 2.5609 2.5609 2.5609 2.5609 3.4277 3.4277 3.4277 3.4277 3.6369 3.6369 3.6369 3.6369 3.8276 3.8276 3.8276 3.8276 4.4529 4.4529 4.4529 4.4529 4.5955 4.5955 4.5955 4.5955 4.7376 4.7376 4.7376 4.7376 5.7654 5.7654 5.7654 5.7654 5.8145 5.8145 5.8145 5.8145 6.0327 6.0327 6.0327 6.0327 6.1324 6.1324 6.1324 6.1324 6.9435 6.9435 6.9435 6.9435 6.9933 6.9933 6.9933 6.9933 k = 0.4545 0.3674 0.7211 ( 21774 PWs) bands (ev): -4.5504 -4.5504 -4.5504 -4.5504 -4.5018 -4.5018 -4.5018 -4.5018 -4.4550 -4.4550 -4.4550 -4.4550 2.1600 2.1600 2.1600 2.1600 2.3339 2.3339 2.3339 2.3339 2.5552 2.5552 2.5552 2.5552 3.4323 3.4323 3.4323 3.4323 3.6408 3.6408 3.6408 3.6408 3.8315 3.8315 3.8315 3.8315 4.4527 4.4527 4.4527 4.4527 4.5991 4.5991 4.5991 4.5991 4.7356 4.7356 4.7356 4.7356 5.7684 5.7684 5.7684 5.7684 5.8159 5.8159 5.8159 5.8159 6.0224 6.0224 6.0224 6.0224 6.1369 6.1369 6.1369 6.1369 6.9251 6.9251 6.9251 6.9251 6.9857 6.9857 6.9857 6.9857 k = 0.4394 0.3936 0.7211 ( 21762 PWs) bands (ev): -4.5491 -4.5491 -4.5491 -4.5491 -4.5006 -4.5006 -4.5006 -4.5006 -4.4574 -4.4574 -4.4574 -4.4574 2.1647 2.1647 2.1647 2.1647 2.3258 2.3258 2.3258 2.3258 2.5480 2.5480 2.5480 2.5480 3.4380 3.4380 3.4380 3.4380 3.6459 3.6459 3.6459 3.6459 3.8367 3.8367 3.8367 3.8367 4.4524 4.4524 4.4524 4.4524 4.6042 4.6042 4.6042 4.6042 4.7328 4.7328 4.7328 4.7328 5.7725 5.7725 5.7725 5.7725 5.8180 5.8180 5.8180 5.8180 6.0089 6.0089 6.0089 6.0089 6.1429 6.1429 6.1429 6.1429 6.9026 6.9026 6.9026 6.9026 6.9753 6.9753 6.9753 6.9753 k = 0.4242 0.4199 0.7211 ( 21774 PWs) bands (ev): -4.5476 -4.5476 -4.5476 -4.5476 -4.4991 -4.4991 -4.4991 -4.4991 -4.4604 -4.4604 -4.4604 -4.4604 2.1707 2.1707 2.1707 2.1707 2.3160 2.3160 2.3160 2.3160 2.5399 2.5399 2.5399 2.5399 3.4443 3.4443 3.4443 3.4443 3.6516 3.6516 3.6516 3.6516 3.8430 3.8430 3.8430 3.8430 4.4521 4.4521 4.4521 4.4521 4.6108 4.6108 4.6108 4.6108 4.7291 4.7291 4.7291 4.7291 5.7779 5.7779 5.7779 5.7779 5.8209 5.8209 5.8209 5.8209 5.9927 5.9927 5.9927 5.9927 6.1499 6.1499 6.1499 6.1499 6.8797 6.8797 6.8797 6.8797 6.9616 6.9616 6.9616 6.9616 k = 0.4091 0.4461 0.7211 ( 21794 PWs) bands (ev): -4.5458 -4.5458 -4.5458 -4.5458 -4.4973 -4.4973 -4.4973 -4.4973 -4.4640 -4.4640 -4.4640 -4.4640 2.1776 2.1776 2.1776 2.1776 2.3050 2.3050 2.3050 2.3050 2.5314 2.5314 2.5314 2.5314 3.4504 3.4504 3.4504 3.4504 3.6575 3.6575 3.6575 3.6575 3.8500 3.8500 3.8500 3.8500 4.4516 4.4516 4.4516 4.4516 4.6188 4.6188 4.6188 4.6188 4.7244 4.7244 4.7244 4.7244 5.7845 5.7845 5.7845 5.7845 5.8251 5.8251 5.8251 5.8251 5.9744 5.9744 5.9744 5.9744 6.1575 6.1575 6.1575 6.1575 6.8592 6.8592 6.8592 6.8592 6.9450 6.9450 6.9450 6.9450 k = 0.3939 0.4724 0.7211 ( 21794 PWs) bands (ev): -4.5439 -4.5439 -4.5439 -4.5439 -4.4952 -4.4952 -4.4952 -4.4952 -4.4679 -4.4679 -4.4679 -4.4679 2.1853 2.1853 2.1853 2.1853 2.2933 2.2933 2.2933 2.2933 2.5233 2.5233 2.5233 2.5233 3.4561 3.4561 3.4561 3.4561 3.6630 3.6630 3.6630 3.6630 3.8570 3.8570 3.8570 3.8570 4.4512 4.4512 4.4512 4.4512 4.6280 4.6280 4.6280 4.6280 4.7186 4.7186 4.7186 4.7186 5.7923 5.7923 5.7923 5.7923 5.8308 5.8308 5.8308 5.8308 5.9544 5.9544 5.9544 5.9544 6.1647 6.1647 6.1647 6.1647 6.8427 6.8427 6.8427 6.8427 6.9270 6.9270 6.9270 6.9270 k = 0.3788 0.4986 0.7211 ( 21794 PWs) bands (ev): -4.5419 -4.5419 -4.5419 -4.5419 -4.4929 -4.4929 -4.4929 -4.4929 -4.4721 -4.4721 -4.4721 -4.4721 2.1933 2.1933 2.1933 2.1933 2.2818 2.2818 2.2818 2.2818 2.5162 2.5162 2.5162 2.5162 3.4608 3.4608 3.4608 3.4608 3.6678 3.6678 3.6678 3.6678 3.8635 3.8635 3.8635 3.8635 4.4509 4.4509 4.4509 4.4509 4.6382 4.6382 4.6382 4.6382 4.7116 4.7116 4.7116 4.7116 5.8014 5.8014 5.8014 5.8014 5.8382 5.8382 5.8382 5.8382 5.9333 5.9333 5.9333 5.9333 6.1707 6.1707 6.1707 6.1707 6.8313 6.8313 6.8313 6.8313 6.9090 6.9090 6.9090 6.9090 k = 0.3636 0.5249 0.7211 ( 21790 PWs) bands (ev): -4.5402 -4.5402 -4.5402 -4.5402 -4.4904 -4.4904 -4.4904 -4.4904 -4.4763 -4.4763 -4.4763 -4.4763 2.2009 2.2009 2.2009 2.2009 2.2714 2.2714 2.2714 2.2714 2.5105 2.5105 2.5105 2.5105 3.4643 3.4643 3.4643 3.4643 3.6714 3.6714 3.6714 3.6714 3.8689 3.8689 3.8689 3.8689 4.4508 4.4508 4.4508 4.4508 4.6491 4.6491 4.6491 4.6491 4.7035 4.7035 4.7035 4.7035 5.8114 5.8114 5.8114 5.8114 5.8472 5.8472 5.8472 5.8472 5.9115 5.9115 5.9115 5.9115 6.1749 6.1749 6.1749 6.1749 6.8255 6.8255 6.8255 6.8255 6.8925 6.8925 6.8925 6.8925 k = 0.3485 0.5511 0.7211 ( 21798 PWs) bands (ev): -4.5388 -4.5388 -4.5388 -4.5388 -4.4879 -4.4879 -4.4879 -4.4879 -4.4802 -4.4802 -4.4802 -4.4802 2.2068 2.2068 2.2068 2.2068 2.2637 2.2637 2.2637 2.2637 2.5069 2.5069 2.5069 2.5069 3.4665 3.4665 3.4665 3.4665 3.6737 3.6737 3.6737 3.6737 3.8724 3.8724 3.8724 3.8724 4.4508 4.4508 4.4508 4.4508 4.6595 4.6595 4.6595 4.6595 4.6950 4.6950 4.6950 4.6950 5.8214 5.8214 5.8214 5.8214 5.8574 5.8574 5.8574 5.8574 5.8904 5.8904 5.8904 5.8904 6.1770 6.1770 6.1770 6.1770 6.8243 6.8243 6.8243 6.8243 6.8798 6.8798 6.8798 6.8798 k = 0.3333 0.5774 0.7211 ( 21792 PWs) bands (ev): -4.5383 -4.5383 -4.5383 -4.5383 -4.4863 -4.4863 -4.4863 -4.4863 -4.4822 -4.4822 -4.4822 -4.4822 2.2091 2.2091 2.2091 2.2091 2.2607 2.2607 2.2607 2.2607 2.5056 2.5056 2.5056 2.5056 3.4672 3.4672 3.4672 3.4672 3.6745 3.6745 3.6745 3.6745 3.8736 3.8736 3.8736 3.8736 4.4508 4.4508 4.4508 4.4508 4.6651 4.6651 4.6651 4.6651 4.6901 4.6901 4.6901 4.6901 5.8271 5.8271 5.8271 5.8271 5.8641 5.8641 5.8641 5.8641 5.8779 5.8779 5.8779 5.8779 6.1775 6.1775 6.1775 6.1775 6.8249 6.8249 6.8249 6.8249 6.8746 6.8746 6.8746 6.8746 k = 0.3333 0.5774 0.7211 ( 21792 PWs) bands (ev): -4.5383 -4.5383 -4.5383 -4.5383 -4.4863 -4.4863 -4.4863 -4.4863 -4.4822 -4.4822 -4.4822 -4.4822 2.2091 2.2091 2.2091 2.2091 2.2607 2.2607 2.2607 2.2607 2.5056 2.5056 2.5056 2.5056 3.4672 3.4672 3.4672 3.4672 3.6745 3.6745 3.6745 3.6745 3.8736 3.8736 3.8736 3.8736 4.4508 4.4508 4.4508 4.4508 4.6651 4.6651 4.6651 4.6651 4.6901 4.6901 4.6901 4.6901 5.8271 5.8271 5.8271 5.8271 5.8641 5.8641 5.8641 5.8641 5.8779 5.8779 5.8779 5.8779 6.1775 6.1775 6.1775 6.1775 6.8249 6.8249 6.8249 6.8249 6.8746 6.8746 6.8746 6.8746 k = 0.3182 0.5511 0.7211 ( 21796 PWs) bands (ev): -4.5390 -4.5390 -4.5390 -4.5390 -4.4874 -4.4874 -4.4874 -4.4874 -4.4805 -4.4805 -4.4805 -4.4805 2.2070 2.2070 2.2070 2.2070 2.2635 2.2635 2.2635 2.2635 2.5069 2.5069 2.5069 2.5069 3.4665 3.4665 3.4665 3.4665 3.6737 3.6737 3.6737 3.6737 3.8723 3.8723 3.8723 3.8723 4.4506 4.4506 4.4506 4.4506 4.6588 4.6588 4.6588 4.6588 4.6956 4.6956 4.6956 4.6956 5.8175 5.8175 5.8175 5.8175 5.8649 5.8649 5.8649 5.8649 5.8860 5.8860 5.8860 5.8860 6.1776 6.1776 6.1776 6.1776 6.8235 6.8235 6.8235 6.8235 6.8804 6.8804 6.8804 6.8804 k = 0.3030 0.5249 0.7211 ( 21800 PWs) bands (ev): -4.5412 -4.5412 -4.5412 -4.5412 -4.4882 -4.4882 -4.4882 -4.4882 -4.4775 -4.4775 -4.4775 -4.4775 2.2023 2.2023 2.2023 2.2023 2.2704 2.2704 2.2704 2.2704 2.5112 2.5112 2.5112 2.5112 3.4643 3.4643 3.4643 3.4643 3.6712 3.6712 3.6712 3.6712 3.8685 3.8685 3.8685 3.8685 4.4499 4.4499 4.4499 4.4499 4.6457 4.6457 4.6457 4.6457 4.7063 4.7063 4.7063 4.7063 5.7946 5.7946 5.7946 5.7946 5.8727 5.8727 5.8727 5.8727 5.8973 5.8973 5.8973 5.8973 6.1799 6.1799 6.1799 6.1799 6.8208 6.8208 6.8208 6.8208 6.8957 6.8957 6.8957 6.8957 k = 0.2879 0.4986 0.7211 ( 21800 PWs) bands (ev): -4.5450 -4.5450 -4.5450 -4.5450 -4.4877 -4.4877 -4.4877 -4.4877 -4.4743 -4.4743 -4.4743 -4.4743 2.1971 2.1971 2.1971 2.1971 2.2795 2.2795 2.2795 2.2795 2.5182 2.5182 2.5182 2.5182 3.4607 3.4607 3.4607 3.4607 3.6672 3.6672 3.6672 3.6672 3.8624 3.8624 3.8624 3.8624 4.4480 4.4480 4.4480 4.4480 4.6300 4.6300 4.6300 4.6300 4.7178 4.7178 4.7178 4.7178 5.7670 5.7670 5.7670 5.7670 5.8809 5.8809 5.8809 5.8809 5.9065 5.9065 5.9065 5.9065 6.1874 6.1874 6.1874 6.1874 6.8194 6.8194 6.8194 6.8194 6.9163 6.9163 6.9163 6.9163 k = 0.2727 0.4724 0.7211 ( 21772 PWs) bands (ev): -4.5501 -4.5501 -4.5501 -4.5501 -4.4860 -4.4860 -4.4860 -4.4860 -4.4709 -4.4709 -4.4709 -4.4709 2.1927 2.1927 2.1927 2.1927 2.2897 2.2897 2.2897 2.2897 2.5280 2.5280 2.5280 2.5280 3.4557 3.4557 3.4557 3.4557 3.6615 3.6615 3.6615 3.6615 3.8544 3.8544 3.8544 3.8544 4.4444 4.4444 4.4444 4.4444 4.6133 4.6133 4.6133 4.6133 4.7286 4.7286 4.7286 4.7286 5.7372 5.7372 5.7372 5.7372 5.8859 5.8859 5.8859 5.8859 5.9117 5.9117 5.9117 5.9117 6.2030 6.2030 6.2030 6.2030 6.8206 6.8206 6.8206 6.8206 6.9383 6.9383 6.9383 6.9383 k = 0.2576 0.4461 0.7211 ( 21802 PWs) bands (ev): -4.5564 -4.5564 -4.5564 -4.5564 -4.4832 -4.4832 -4.4832 -4.4832 -4.4676 -4.4676 -4.4676 -4.4676 2.1897 2.1897 2.1897 2.1897 2.3005 2.3005 2.3005 2.3005 2.5403 2.5403 2.5403 2.5403 3.4494 3.4494 3.4494 3.4494 3.6543 3.6543 3.6543 3.6543 3.8452 3.8452 3.8452 3.8452 4.4385 4.4385 4.4385 4.4385 4.5963 4.5963 4.5963 4.5963 4.7382 4.7382 4.7382 4.7382 5.7061 5.7061 5.7061 5.7061 5.8850 5.8850 5.8850 5.8850 5.9131 5.9131 5.9131 5.9131 6.2282 6.2282 6.2282 6.2282 6.8246 6.8246 6.8246 6.8246 6.9586 6.9586 6.9586 6.9586 k = 0.2424 0.4199 0.7211 ( 21816 PWs) bands (ev): -4.5633 -4.5633 -4.5633 -4.5633 -4.4798 -4.4798 -4.4798 -4.4798 -4.4642 -4.4642 -4.4642 -4.4642 2.1885 2.1885 2.1885 2.1885 2.3119 2.3119 2.3119 2.3119 2.5547 2.5547 2.5547 2.5547 3.4416 3.4416 3.4416 3.4416 3.6458 3.6458 3.6458 3.6458 3.8353 3.8353 3.8353 3.8353 4.4299 4.4299 4.4299 4.4299 4.5796 4.5796 4.5796 4.5796 4.7461 4.7461 4.7461 4.7461 5.6741 5.6741 5.6741 5.6741 5.8770 5.8770 5.8770 5.8770 5.9115 5.9115 5.9115 5.9115 6.2628 6.2628 6.2628 6.2628 6.8311 6.8311 6.8311 6.8311 6.9748 6.9748 6.9748 6.9748 k = 0.2273 0.3936 0.7211 ( 21822 PWs) bands (ev): -4.5706 -4.5706 -4.5706 -4.5706 -4.4759 -4.4759 -4.4759 -4.4759 -4.4609 -4.4609 -4.4609 -4.4609 2.1892 2.1892 2.1892 2.1892 2.3236 2.3236 2.3236 2.3236 2.5708 2.5708 2.5708 2.5708 3.4324 3.4324 3.4324 3.4324 3.6363 3.6363 3.6363 3.6363 3.8253 3.8253 3.8253 3.8253 4.4183 4.4183 4.4183 4.4183 4.5639 4.5639 4.5639 4.5639 4.7517 4.7517 4.7517 4.7517 5.6418 5.6418 5.6418 5.6418 5.8629 5.8629 5.8629 5.8629 5.9070 5.9070 5.9070 5.9070 6.3049 6.3049 6.3049 6.3049 6.8393 6.8393 6.8393 6.8393 6.9853 6.9853 6.9853 6.9853 k = 0.2121 0.3674 0.7211 ( 21820 PWs) bands (ev): -4.5782 -4.5782 -4.5782 -4.5782 -4.4718 -4.4718 -4.4718 -4.4718 -4.4577 -4.4577 -4.4577 -4.4577 2.1918 2.1918 2.1918 2.1918 2.3360 2.3360 2.3360 2.3360 2.5879 2.5879 2.5879 2.5879 3.4216 3.4216 3.4216 3.4216 3.6264 3.6264 3.6264 3.6264 3.8158 3.8158 3.8158 3.8158 4.4038 4.4038 4.4038 4.4038 4.5493 4.5493 4.5493 4.5493 4.7547 4.7547 4.7547 4.7547 5.6098 5.6098 5.6098 5.6098 5.8448 5.8448 5.8448 5.8448 5.8990 5.8990 5.8990 5.8990 6.3526 6.3526 6.3526 6.3526 6.8483 6.8483 6.8483 6.8483 6.9904 6.9904 6.9904 6.9904 k = 0.1970 0.3412 0.7211 ( 21836 PWs) bands (ev): -4.5858 -4.5858 -4.5858 -4.5858 -4.4676 -4.4676 -4.4676 -4.4676 -4.4545 -4.4545 -4.4545 -4.4545 2.1962 2.1962 2.1962 2.1962 2.3489 2.3489 2.3489 2.3489 2.6056 2.6056 2.6056 2.6056 3.4090 3.4090 3.4090 3.4090 3.6167 3.6167 3.6167 3.6167 3.8069 3.8069 3.8069 3.8069 4.3872 4.3872 4.3872 4.3872 4.5359 4.5359 4.5359 4.5359 4.7547 4.7547 4.7547 4.7547 5.5784 5.5784 5.5784 5.5784 5.8245 5.8245 5.8245 5.8245 5.8871 5.8871 5.8871 5.8871 6.4039 6.4039 6.4039 6.4039 6.8572 6.8572 6.8572 6.8572 6.9909 6.9909 6.9909 6.9909 k = 0.1818 0.3149 0.7211 ( 21820 PWs) bands (ev): -4.5932 -4.5932 -4.5932 -4.5932 -4.4633 -4.4633 -4.4633 -4.4633 -4.4515 -4.4515 -4.4515 -4.4515 2.2024 2.2024 2.2024 2.2024 2.3625 2.3625 2.3625 2.3625 2.6233 2.6233 2.6233 2.6233 3.3945 3.3945 3.3945 3.3945 3.6080 3.6080 3.6080 3.6080 3.7988 3.7988 3.7988 3.7988 4.3693 4.3693 4.3693 4.3693 4.5234 4.5234 4.5234 4.5234 4.7512 4.7512 4.7512 4.7512 5.5484 5.5484 5.5484 5.5484 5.8033 5.8033 5.8033 5.8033 5.8716 5.8716 5.8716 5.8716 6.4570 6.4570 6.4570 6.4570 6.8649 6.8649 6.8649 6.8649 6.9877 6.9877 6.9877 6.9877 k = 0.1667 0.2887 0.7211 ( 21836 PWs) bands (ev): -4.6005 -4.6005 -4.6005 -4.6005 -4.4591 -4.4591 -4.4591 -4.4591 -4.4486 -4.4486 -4.4486 -4.4486 2.2102 2.2102 2.2102 2.2102 2.3767 2.3767 2.3767 2.3767 2.6405 2.6405 2.6405 2.6405 3.3779 3.3779 3.3779 3.3779 3.6010 3.6010 3.6010 3.6010 3.7916 3.7916 3.7916 3.7916 4.3513 4.3513 4.3513 4.3513 4.5117 4.5117 4.5117 4.5117 4.7440 4.7440 4.7440 4.7440 5.5201 5.5201 5.5201 5.5201 5.7821 5.7821 5.7821 5.7821 5.8529 5.8529 5.8529 5.8529 6.5101 6.5101 6.5101 6.5101 6.8707 6.8707 6.8707 6.8707 6.9811 6.9811 6.9811 6.9811 k = 0.1515 0.2624 0.7211 ( 21816 PWs) bands (ev): -4.6075 -4.6075 -4.6075 -4.6075 -4.4550 -4.4550 -4.4550 -4.4550 -4.4459 -4.4459 -4.4459 -4.4459 2.2191 2.2191 2.2191 2.2191 2.3915 2.3915 2.3915 2.3915 2.6567 2.6567 2.6567 2.6567 3.3594 3.3594 3.3594 3.3594 3.5962 3.5962 3.5962 3.5962 3.7849 3.7849 3.7849 3.7849 4.3342 4.3342 4.3342 4.3342 4.5006 4.5006 4.5006 4.5006 4.7329 4.7329 4.7329 4.7329 5.4941 5.4941 5.4941 5.4941 5.7616 5.7616 5.7616 5.7616 5.8317 5.8317 5.8317 5.8317 6.5620 6.5620 6.5620 6.5620 6.8742 6.8742 6.8742 6.8742 6.9720 6.9720 6.9720 6.9720 k = 0.1364 0.2362 0.7211 ( 21810 PWs) bands (ev): -4.6140 -4.6140 -4.6140 -4.6140 -4.4511 -4.4511 -4.4511 -4.4511 -4.4434 -4.4434 -4.4434 -4.4434 2.2291 2.2291 2.2291 2.2291 2.4068 2.4068 2.4068 2.4068 2.6715 2.6715 2.6715 2.6715 3.3394 3.3394 3.3394 3.3394 3.5940 3.5940 3.5940 3.5940 3.7785 3.7785 3.7785 3.7785 4.3193 4.3193 4.3193 4.3193 4.4899 4.4899 4.4899 4.4899 4.7178 4.7178 4.7178 4.7178 5.4706 5.4706 5.4706 5.4706 5.7422 5.7422 5.7422 5.7422 5.8088 5.8088 5.8088 5.8088 6.6112 6.6112 6.6112 6.6112 6.8755 6.8755 6.8755 6.8755 6.9614 6.9614 6.9614 6.9614 k = 0.1212 0.2099 0.7211 ( 21806 PWs) bands (ev): -4.6201 -4.6201 -4.6201 -4.6201 -4.4476 -4.4476 -4.4476 -4.4476 -4.4411 -4.4411 -4.4411 -4.4411 2.2395 2.2395 2.2395 2.2395 2.4224 2.4224 2.4224 2.4224 2.6846 2.6846 2.6846 2.6846 3.3183 3.3183 3.3183 3.3183 3.5944 3.5944 3.5944 3.5944 3.7721 3.7721 3.7721 3.7721 4.3074 4.3074 4.3074 4.3074 4.4796 4.4796 4.4796 4.4796 4.6988 4.6988 4.6988 4.6988 5.4500 5.4500 5.4500 5.4500 5.7243 5.7243 5.7243 5.7243 5.7852 5.7852 5.7852 5.7852 6.6568 6.6568 6.6568 6.6568 6.8751 6.8751 6.8751 6.8751 6.9506 6.9506 6.9506 6.9506 k = 0.1061 0.1837 0.7211 ( 21808 PWs) bands (ev): -4.6256 -4.6256 -4.6256 -4.6256 -4.4443 -4.4443 -4.4443 -4.4443 -4.4391 -4.4391 -4.4391 -4.4391 2.2502 2.2502 2.2502 2.2502 2.4381 2.4381 2.4381 2.4381 2.6957 2.6957 2.6957 2.6957 3.2969 3.2969 3.2969 3.2969 3.5974 3.5974 3.5974 3.5974 3.7653 3.7653 3.7653 3.7653 4.2996 4.2996 4.2996 4.2996 4.4699 4.4699 4.4699 4.4699 4.6764 4.6764 4.6764 4.6764 5.4324 5.4324 5.4324 5.4324 5.7079 5.7079 5.7079 5.7079 5.7619 5.7619 5.7619 5.7619 6.6975 6.6975 6.6975 6.6975 6.8737 6.8737 6.8737 6.8737 6.9403 6.9403 6.9403 6.9403 k = 0.0909 0.1575 0.7211 ( 21848 PWs) bands (ev): -4.6306 -4.6306 -4.6305 -4.6305 -4.4414 -4.4414 -4.4414 -4.4414 -4.4373 -4.4373 -4.4373 -4.4373 2.2605 2.2605 2.2605 2.2605 2.4535 2.4535 2.4535 2.4535 2.7048 2.7048 2.7048 2.7048 3.2759 3.2759 3.2759 3.2759 3.6025 3.6025 3.6025 3.6025 3.7580 3.7580 3.7580 3.7580 4.2963 4.2963 4.2963 4.2963 4.4608 4.4608 4.4608 4.4608 4.6511 4.6511 4.6511 4.6511 5.4177 5.4177 5.4177 5.4177 5.6933 5.6933 5.6933 5.6933 5.7398 5.7398 5.7398 5.7398 6.7327 6.7327 6.7327 6.7327 6.8720 6.8720 6.8720 6.8720 6.9311 6.9311 6.9311 6.9311 k = 0.0758 0.1312 0.7211 ( 21826 PWs) bands (ev): -4.6348 -4.6348 -4.6348 -4.6348 -4.4388 -4.4388 -4.4388 -4.4388 -4.4357 -4.4357 -4.4357 -4.4357 2.2702 2.2702 2.2702 2.2702 2.4682 2.4682 2.4682 2.4682 2.7118 2.7118 2.7118 2.7118 3.2563 3.2563 3.2563 3.2563 3.6093 3.6093 3.6093 3.6093 3.7498 3.7498 3.7498 3.7498 4.2979 4.2979 4.2979 4.2979 4.4524 4.4524 4.4524 4.4524 4.6239 4.6239 4.6239 4.6239 5.4059 5.4059 5.4059 5.4059 5.6802 5.6802 5.6802 5.6802 5.7199 5.7199 5.7199 5.7199 6.7615 6.7615 6.7615 6.7615 6.8709 6.8709 6.8709 6.8709 6.9234 6.9234 6.9234 6.9234 k = 0.0606 0.1050 0.7211 ( 21828 PWs) bands (ev): -4.6383 -4.6383 -4.6383 -4.6383 -4.4368 -4.4368 -4.4368 -4.4368 -4.4344 -4.4344 -4.4344 -4.4344 2.2787 2.2787 2.2787 2.2787 2.4816 2.4816 2.4816 2.4816 2.7168 2.7168 2.7168 2.7168 3.2387 3.2387 3.2387 3.2387 3.6174 3.6174 3.6174 3.6174 3.7410 3.7410 3.7410 3.7410 4.3042 4.3042 4.3042 4.3042 4.4448 4.4448 4.4448 4.4448 4.5961 4.5961 4.5961 4.5961 5.3968 5.3968 5.3968 5.3968 5.6689 5.6689 5.6689 5.6689 5.7031 5.7031 5.7031 5.7031 6.7834 6.7834 6.7834 6.7834 6.8710 6.8710 6.8710 6.8710 6.9176 6.9176 6.9176 6.9176 k = 0.0455 0.0787 0.7211 ( 21830 PWs) bands (ev): -4.6411 -4.6411 -4.6411 -4.6411 -4.4351 -4.4351 -4.4351 -4.4351 -4.4333 -4.4333 -4.4333 -4.4333 2.2858 2.2858 2.2858 2.2858 2.4932 2.4932 2.4932 2.4932 2.7202 2.7202 2.7202 2.7202 3.2241 3.2241 3.2241 3.2241 3.6260 3.6260 3.6260 3.6260 3.7320 3.7320 3.7320 3.7320 4.3141 4.3141 4.3141 4.3141 4.4377 4.4377 4.4377 4.4377 4.5696 4.5696 4.5696 4.5696 5.3901 5.3901 5.3901 5.3901 5.6593 5.6593 5.6593 5.6593 5.6900 5.6900 5.6900 5.6900 6.7983 6.7983 6.7983 6.7983 6.8724 6.8724 6.8724 6.8724 6.9136 6.9136 6.9136 6.9136 k = 0.0303 0.0525 0.7211 ( 21832 PWs) bands (ev): -4.6431 -4.6431 -4.6431 -4.6431 -4.4340 -4.4340 -4.4340 -4.4340 -4.4326 -4.4326 -4.4326 -4.4326 2.2911 2.2911 2.2911 2.2911 2.5022 2.5022 2.5022 2.5022 2.7222 2.7222 2.7222 2.7222 3.2131 3.2131 3.2131 3.2131 3.6342 3.6342 3.6342 3.6342 3.7236 3.7236 3.7236 3.7236 4.3259 4.3259 4.3259 4.3259 4.4314 4.4314 4.4314 4.4314 4.5468 4.5468 4.5468 4.5468 5.3856 5.3856 5.3856 5.3856 5.6517 5.6517 5.6517 5.6517 5.6808 5.6808 5.6808 5.6808 6.8071 6.8071 6.8071 6.8071 6.8745 6.8745 6.8745 6.8745 6.9115 6.9115 6.9115 6.9115 k = 0.0152 0.0262 0.7211 ( 21832 PWs) bands (ev): -4.6443 -4.6443 -4.6443 -4.6443 -4.4333 -4.4333 -4.4333 -4.4333 -4.4320 -4.4320 -4.4320 -4.4320 2.2943 2.2943 2.2943 2.2943 2.5079 2.5079 2.5079 2.5079 2.7232 2.7232 2.7232 2.7232 3.2063 3.2063 3.2063 3.2063 3.6404 3.6404 3.6404 3.6404 3.7173 3.7173 3.7173 3.7173 4.3363 4.3363 4.3363 4.3363 4.4262 4.4262 4.4262 4.4262 4.5311 4.5311 4.5311 4.5311 5.3830 5.3830 5.3830 5.3830 5.6468 5.6468 5.6468 5.6468 5.6755 5.6755 5.6755 5.6755 6.8116 6.8116 6.8116 6.8116 6.8760 6.8760 6.8760 6.8760 6.9108 6.9108 6.9108 6.9108 k = 0.0000 0.0000 0.7211 ( 21820 PWs) bands (ev): -4.6448 -4.6448 -4.6448 -4.6448 -4.4331 -4.4331 -4.4331 -4.4331 -4.4319 -4.4319 -4.4319 -4.4319 2.2954 2.2954 2.2954 2.2954 2.5098 2.5098 2.5098 2.5098 2.7235 2.7235 2.7235 2.7235 3.2040 3.2040 3.2040 3.2040 3.6428 3.6428 3.6428 3.6428 3.7148 3.7148 3.7148 3.7148 4.3407 4.3407 4.3407 4.3407 4.4239 4.4239 4.4239 4.4239 4.5254 4.5254 4.5254 4.5254 5.3821 5.3821 5.3821 5.3821 5.6451 5.6451 5.6451 5.6451 5.6737 5.6737 5.6737 5.6737 6.8129 6.8129 6.8129 6.8129 6.8766 6.8766 6.8766 6.8766 6.9106 6.9106 6.9106 6.9106 k = 0.5000 0.2887 0.7211 ( 21740 PWs) bands (ev): -4.5521 -4.5521 -4.5521 -4.5521 -4.5033 -4.5033 -4.5033 -4.5033 -4.4518 -4.4518 -4.4518 -4.4518 2.1537 2.1537 2.1537 2.1537 2.3451 2.3451 2.3451 2.3451 2.5657 2.5657 2.5657 2.5657 3.4236 3.4236 3.4236 3.4236 3.6335 3.6335 3.6335 3.6335 3.8243 3.8243 3.8243 3.8243 4.4530 4.4530 4.4530 4.4530 4.5926 4.5926 4.5926 4.5926 4.7391 4.7391 4.7391 4.7391 5.7631 5.7631 5.7631 5.7631 5.8135 5.8135 5.8135 5.8135 6.0413 6.0413 6.0413 6.0413 6.1286 6.1286 6.1286 6.1286 6.9578 6.9578 6.9578 6.9578 7.0018 7.0018 7.0018 7.0018 k = 0.5000 0.2887 0.6911 ( 21760 PWs) bands (ev): -4.5559 -4.5559 -4.5528 -4.5528 -4.5270 -4.5270 -4.4798 -4.4798 -4.4539 -4.4539 -4.4455 -4.4455 2.1435 2.1435 2.1633 2.1633 2.3334 2.3334 2.3508 2.3508 2.5638 2.5638 2.5776 2.5776 3.4043 3.4043 3.4391 3.4391 3.6308 3.6308 3.6393 3.6393 3.8112 3.8112 3.8382 3.8382 4.4404 4.4404 4.4628 4.4628 4.5751 4.5751 4.6034 4.6034 4.7135 4.7135 4.7692 4.7692 5.7408 5.7408 5.7796 5.7796 5.7883 5.7883 5.8400 5.8400 6.0325 6.0325 6.0496 6.0496 6.0810 6.0810 6.1820 6.1820 6.9088 6.9088 6.9685 6.9685 6.9794 6.9794 6.9978 6.9978 k = 0.5000 0.2887 0.6610 ( 21772 PWs) bands (ev): -4.5640 -4.5640 -4.5575 -4.5575 -4.5506 -4.5506 -4.4569 -4.4569 -4.4516 -4.4516 -4.4359 -4.4359 2.1332 2.1332 2.1716 2.1716 2.3186 2.3186 2.3493 2.3493 2.5728 2.5728 2.5966 2.5966 3.3828 3.3828 3.4492 3.4492 3.6320 3.6320 3.6472 3.6472 3.7988 3.7988 3.8528 3.8528 4.4268 4.4268 4.4669 4.4669 4.5531 4.5531 4.6073 4.6073 4.6941 4.6941 4.8011 4.8011 5.7161 5.7161 5.7568 5.7568 5.7992 5.7992 5.8619 5.8619 6.0221 6.0221 6.0331 6.0331 6.0703 6.0703 6.2369 6.2369 6.8548 6.8548 6.9143 6.9143 6.9422 6.9422 7.0192 7.0192 k = 0.5000 0.2887 0.6310 ( 21760 PWs) bands (ev): -4.5756 -4.5756 -4.5743 -4.5743 -4.5643 -4.5643 -4.4481 -4.4481 -4.4327 -4.4327 -4.4242 -4.4242 2.1230 2.1230 2.1778 2.1778 2.3035 2.3035 2.3420 2.3420 2.5910 2.5910 2.6203 2.6203 3.3604 3.3604 3.4526 3.4526 3.6373 3.6373 3.6569 3.6569 3.7873 3.7873 3.8682 3.8682 4.4138 4.4138 4.4614 4.4614 4.5312 4.5312 4.6053 4.6053 4.6805 4.6805 4.8320 4.8320 5.6894 5.6894 5.7312 5.7312 5.8097 5.8097 5.8734 5.8734 5.9997 5.9997 6.0198 6.0198 6.0863 6.0863 6.2905 6.2905 6.7995 6.7995 6.8585 6.8585 6.9008 6.9008 7.0137 7.0137 k = 0.5000 0.2887 0.6009 ( 21764 PWs) bands (ev): -4.5978 -4.5978 -4.5887 -4.5887 -4.5733 -4.5733 -4.4417 -4.4417 -4.4114 -4.4114 -4.4098 -4.4098 2.1133 2.1133 2.1811 2.1811 2.2901 2.2901 2.3321 2.3321 2.6153 2.6153 2.6471 2.6471 3.3377 3.3377 3.4497 3.4497 3.6446 3.6446 3.6689 3.6689 3.7767 3.7767 3.8845 3.8845 4.4022 4.4022 4.4441 4.4441 4.5131 4.5131 4.5995 4.5995 4.6705 4.6705 4.8594 4.8594 5.6613 5.6613 5.7081 5.7081 5.8140 5.8140 5.8693 5.8693 5.9894 5.9894 6.0127 6.0127 6.1086 6.1086 6.3397 6.3397 6.7453 6.7453 6.8051 6.8051 6.8535 6.8535 6.9787 6.9787 k = 0.5000 0.2887 0.5709 ( 21766 PWs) bands (ev): -4.6208 -4.6208 -4.6034 -4.6034 -4.5833 -4.5833 -4.4345 -4.4345 -4.3977 -4.3977 -4.3877 -4.3877 2.1040 2.1040 2.1811 2.1811 2.2794 2.2794 2.3226 2.3226 2.6421 2.6421 2.6760 2.6760 3.3155 3.3155 3.4416 3.4416 3.6511 3.6511 3.6836 3.6836 3.7668 3.7668 3.9019 3.9019 4.3924 4.3924 4.4189 4.4189 4.4971 4.4971 4.5910 4.5910 4.6624 4.6624 4.8813 4.8813 5.6326 5.6326 5.6879 5.6879 5.8100 5.8100 5.8558 5.8558 5.9918 5.9918 6.0075 6.0075 6.1366 6.1366 6.3799 6.3799 6.6935 6.6935 6.7543 6.7543 6.7957 6.7957 6.9300 6.9300 k = 0.5000 0.2887 0.5408 ( 21764 PWs) bands (ev): -4.6433 -4.6433 -4.6186 -4.6186 -4.5938 -4.5938 -4.4269 -4.4269 -4.3841 -4.3841 -4.3660 -4.3660 2.0951 2.0951 2.1779 2.1779 2.2710 2.2710 2.3159 2.3159 2.6684 2.6684 2.7070 2.7070 3.2940 3.2940 3.4297 3.4297 3.6554 3.6554 3.7003 3.7003 3.7578 3.7578 3.9204 3.9204 4.3835 4.3835 4.3925 4.3925 4.4808 4.4808 4.5794 4.5794 4.6556 4.6556 4.8964 4.8964 5.6039 5.6039 5.6706 5.6706 5.7980 5.7980 5.8433 5.8433 5.9922 5.9922 6.0084 6.0084 6.1700 6.1700 6.4045 6.4045 6.6447 6.6447 6.6992 6.6992 6.7302 6.7302 6.8831 6.8831 k = 0.5000 0.2887 0.5108 ( 21752 PWs) bands (ev): -4.6652 -4.6652 -4.6341 -4.6341 -4.6047 -4.6047 -4.4194 -4.4194 -4.3706 -4.3706 -4.3450 -4.3450 2.0865 2.0865 2.1726 2.1726 2.2646 2.2646 2.3129 2.3129 2.6921 2.6921 2.7399 2.7399 3.2734 3.2734 3.4153 3.4153 3.6570 3.6570 3.7168 3.7168 3.7498 3.7498 3.9401 3.9401 4.3638 4.3638 4.3792 4.3792 4.4647 4.4647 4.5637 4.5637 4.6503 4.6503 4.9037 4.9037 5.5757 5.5757 5.6560 5.6560 5.7825 5.7825 5.8331 5.8331 5.9868 5.9868 6.0128 6.0128 6.2080 6.2080 6.4055 6.4055 6.5995 6.5995 6.6170 6.6170 6.6817 6.6817 6.8454 6.8454 k = 0.5000 0.2887 0.4807 ( 21764 PWs) bands (ev): -4.6865 -4.6865 -4.6496 -4.6496 -4.6156 -4.6156 -4.4119 -4.4119 -4.3575 -4.3575 -4.3247 -4.3247 2.0783 2.0783 2.1658 2.1658 2.2608 2.2608 2.3134 2.3134 2.7120 2.7120 2.7739 2.7739 3.2537 3.2537 3.3995 3.3995 3.6560 3.6560 3.7271 3.7271 3.7474 3.7474 3.9604 3.9604 4.3420 4.3420 4.3700 4.3700 4.4514 4.4514 4.5439 4.5439 4.6464 4.6464 4.9036 4.9036 5.5485 5.5485 5.6443 5.6443 5.7677 5.7677 5.8231 5.8231 5.9798 5.9798 6.0140 6.0140 6.2492 6.2492 6.3776 6.3776 6.5181 6.5181 6.5591 6.5591 6.6464 6.6464 6.8192 6.8192 k = 0.5000 0.2887 0.4507 ( 21790 PWs) bands (ev): -4.7071 -4.7071 -4.6649 -4.6649 -4.6265 -4.6265 -4.4048 -4.4048 -4.3450 -4.3450 -4.3053 -4.3053 2.0704 2.0704 2.1582 2.1582 2.2604 2.2604 2.3164 2.3164 2.7278 2.7278 2.8081 2.8081 3.2350 3.2350 3.3830 3.3830 3.6526 3.6526 3.7221 3.7221 3.7584 3.7584 3.9802 3.9802 4.3249 4.3249 4.3562 4.3562 4.4427 4.4427 4.5223 4.5223 4.6438 4.6438 4.8971 4.8971 5.5223 5.5223 5.6354 5.6354 5.7542 5.7542 5.8125 5.8125 5.9722 5.9722 6.0104 6.0104 6.2864 6.2864 6.3285 6.3285 6.4165 6.4165 6.5232 6.5232 6.6186 6.6186 6.8048 6.8048 k = 0.5000 0.2887 0.4206 ( 21774 PWs) bands (ev): -4.7268 -4.7268 -4.6797 -4.6797 -4.6371 -4.6371 -4.3981 -4.3981 -4.3330 -4.3330 -4.2867 -4.2867 2.0628 2.0628 2.1501 2.1501 2.2644 2.2644 2.3214 2.3214 2.7391 2.7391 2.8414 2.8414 3.2170 3.2170 3.3664 3.3664 3.6470 3.6470 3.7108 3.7108 3.7731 3.7731 3.9983 3.9983 4.3132 4.3132 4.3379 4.3379 4.4348 4.4348 4.5052 4.5052 4.6420 4.6420 4.8862 4.8862 5.4973 5.4973 5.6296 5.6296 5.7408 5.7408 5.8013 5.8013 5.9640 5.9640 6.0021 6.0021 6.2449 6.2449 6.2973 6.2973 6.3612 6.3612 6.4901 6.4901 6.5979 6.5979 6.8022 6.8022 k = 0.5000 0.2887 0.3906 ( 21772 PWs) bands (ev): -4.7455 -4.7455 -4.6940 -4.6940 -4.6474 -4.6474 -4.3918 -4.3918 -4.3216 -4.3216 -4.2692 -4.2692 2.0557 2.0557 2.1416 2.1416 2.2728 2.2728 2.3280 2.3280 2.7462 2.7462 2.8731 2.8731 3.1999 3.1999 3.3500 3.3500 3.6395 3.6395 3.6965 3.6965 3.7876 3.7876 4.0133 4.0133 4.3018 4.3018 4.3216 4.3216 4.4176 4.4176 4.5027 4.5027 4.6408 4.6408 4.8733 4.8733 5.4736 5.4736 5.6266 5.6266 5.7260 5.7260 5.7896 5.7896 5.9549 5.9549 5.9900 5.9900 6.1662 6.1662 6.2037 6.2037 6.4016 6.4016 6.4586 6.4586 6.5843 6.5843 6.8102 6.8102 k = 0.5000 0.2887 0.3606 ( 21794 PWs) bands (ev): -4.7633 -4.7633 -4.7076 -4.7076 -4.6573 -4.6573 -4.3860 -4.3860 -4.3111 -4.3111 -4.2528 -4.2528 2.0492 2.0492 2.1329 2.1329 2.2856 2.2856 2.3363 2.3363 2.7490 2.7490 2.9022 2.9022 3.1837 3.1837 3.3344 3.3344 3.6305 3.6305 3.6796 3.6796 3.8012 3.8012 4.0242 4.0242 4.2809 4.2809 4.3166 4.3166 4.3918 4.3918 4.5150 4.5150 4.6404 4.6404 4.8612 4.8612 5.4509 5.4509 5.6263 5.6263 5.7090 5.7090 5.7775 5.7775 5.9446 5.9446 5.9747 5.9747 6.0826 6.0826 6.1109 6.1109 6.4283 6.4283 6.4487 6.4487 6.5788 6.5788 6.8268 6.8268 k = 0.5000 0.2887 0.3305 ( 21784 PWs) bands (ev): -4.7799 -4.7799 -4.7205 -4.7205 -4.6667 -4.6667 -4.3807 -4.3807 -4.3013 -4.3013 -4.2374 -4.2374 2.0432 2.0432 2.1241 2.1241 2.3020 2.3020 2.3469 2.3469 2.7480 2.7480 2.9274 2.9274 3.1688 3.1688 3.3200 3.3200 3.6204 3.6204 3.6604 3.6604 3.8132 3.8132 4.0313 4.0313 4.2557 4.2557 4.3108 4.3108 4.3693 4.3693 4.5361 4.5361 4.6418 4.6418 4.8520 4.8520 5.4294 5.4294 5.6277 5.6277 5.6896 5.6896 5.7650 5.7650 5.9321 5.9321 5.9560 5.9560 5.9993 5.9993 6.0272 6.0272 6.3990 6.3990 6.4934 6.4934 6.5827 6.5827 6.8496 6.8496 k = 0.5000 0.2887 0.3005 ( 21768 PWs) bands (ev): -4.7953 -4.7953 -4.7326 -4.7326 -4.6755 -4.6755 -4.3758 -4.3758 -4.2922 -4.2922 -4.2232 -4.2232 2.0378 2.0378 2.1155 2.1155 2.3211 2.3211 2.3605 2.3605 2.7436 2.7436 2.9471 2.9471 3.1559 3.1559 3.3071 3.3071 3.6096 3.6096 3.6393 3.6393 3.8231 3.8231 4.0352 4.0352 4.2299 4.2299 4.2900 4.2900 4.3617 4.3617 4.5623 4.5623 4.6473 4.6473 4.8471 4.8471 5.4087 5.4087 5.6272 5.6272 5.6708 5.6708 5.7524 5.7524 5.9075 5.9075 5.9182 5.9182 5.9402 5.9402 5.9593 5.9593 6.3711 6.3711 6.5310 6.5310 6.5989 6.5989 6.8763 6.8763 k = 0.5000 0.2887 0.2704 ( 21780 PWs) bands (ev): -4.8095 -4.8095 -4.7437 -4.7437 -4.6837 -4.6837 -4.3715 -4.3715 -4.2841 -4.2841 -4.2103 -4.2103 2.0330 2.0330 2.1072 2.1072 2.3413 2.3413 2.3785 2.3785 2.7362 2.7362 2.9595 2.9595 3.1461 3.1461 3.2964 3.2964 3.5982 3.5982 3.6173 3.6173 3.8296 3.8296 4.0372 4.0372 4.2040 4.2040 4.2602 4.2602 4.3613 4.3613 4.5916 4.5916 4.6599 4.6599 4.8464 4.8464 5.3886 5.3886 5.6125 5.6125 5.6633 5.6633 5.7402 5.7402 5.8397 5.8397 5.8677 5.8677 5.9110 5.9110 5.9304 5.9304 6.3447 6.3447 6.5589 6.5589 6.6273 6.6273 6.9045 6.9045 k = 0.5000 0.2887 0.2404 ( 21810 PWs) bands (ev): -4.8224 -4.8224 -4.7539 -4.7539 -4.6912 -4.6912 -4.3677 -4.3677 -4.2768 -4.2768 -4.1986 -4.1986 2.0288 2.0288 2.0991 2.0991 2.3612 2.3612 2.4018 2.4018 2.7265 2.7265 2.9627 2.9627 3.1398 3.1398 3.2890 3.2890 3.5865 3.5865 3.5957 3.5957 3.8315 3.8315 4.0383 4.0383 4.1784 4.1784 4.2308 4.2308 4.3584 4.3584 4.6228 4.6228 4.6816 4.6816 4.8493 4.8493 5.3689 5.3689 5.5798 5.5798 5.6695 5.6695 5.7287 5.7287 5.7783 5.7783 5.8077 5.8077 5.8888 5.8888 5.9150 5.9150 6.3200 6.3200 6.5816 6.5816 6.6609 6.6609 6.9325 6.9325 k = 0.5000 0.2887 0.2103 ( 21802 PWs) bands (ev): -4.8338 -4.8338 -4.7630 -4.7630 -4.6979 -4.6979 -4.3644 -4.3644 -4.2703 -4.2703 -4.1882 -4.1882 2.0251 2.0251 2.0915 2.0915 2.3804 2.3804 2.4300 2.4300 2.7149 2.7149 2.9562 2.9562 3.1361 3.1361 3.2860 3.2860 3.5727 3.5727 3.5780 3.5780 3.8273 3.8273 4.0393 4.0393 4.1535 4.1535 4.2055 4.2055 4.3506 4.3506 4.6557 4.6557 4.7114 4.7114 4.8545 4.8545 5.3493 5.3493 5.5364 5.5364 5.6801 5.6801 5.7152 5.7152 5.7328 5.7328 5.7537 5.7537 5.8663 5.8663 5.9022 5.9022 6.2972 6.2972 6.6034 6.6034 6.6927 6.6927 6.9587 6.9587 k = 0.5000 0.2887 0.1803 ( 21802 PWs) bands (ev): -4.8439 -4.8439 -4.7710 -4.7710 -4.7038 -4.7038 -4.3616 -4.3616 -4.2647 -4.2647 -4.1792 -4.1792 2.0220 2.0220 2.0845 2.0845 2.3995 2.3995 2.4618 2.4618 2.7024 2.7024 2.9411 2.9411 3.1329 3.1329 3.2877 3.2877 3.5563 3.5563 3.5665 3.5665 3.8163 3.8163 4.0408 4.0408 4.1305 4.1305 4.1852 4.1852 4.3392 4.3392 4.6902 4.6902 4.7464 4.7464 4.8610 4.8610 5.3295 5.3295 5.4870 5.4870 5.6761 5.6761 5.6992 5.6992 5.7064 5.7064 5.7210 5.7210 5.8437 5.8437 5.8906 5.8906 6.2766 6.2766 6.6251 6.6251 6.7197 6.7197 6.9819 6.9819 k = 0.5000 0.2887 0.1502 ( 21802 PWs) bands (ev): -4.8525 -4.8525 -4.7778 -4.7778 -4.7089 -4.7089 -4.3592 -4.3592 -4.2599 -4.2599 -4.1714 -4.1714 2.0194 2.0194 2.0782 2.0782 2.4188 2.4188 2.4952 2.4952 2.6899 2.6899 2.9191 2.9191 3.1289 3.1289 3.2937 3.2937 3.5435 3.5435 3.5569 3.5569 3.7984 3.7984 4.0429 4.0429 4.1110 4.1110 4.1694 4.1694 4.3262 4.3262 4.7256 4.7256 4.7832 4.7832 4.8683 4.8683 5.3096 5.3096 5.4359 5.4359 5.6445 5.6445 5.6711 5.6711 5.7046 5.7046 5.7234 5.7234 5.8221 5.8221 5.8797 5.8797 6.2586 6.2586 6.6464 6.6464 6.7405 6.7405 7.0016 7.0016 k = 0.5000 0.2887 0.1202 ( 21800 PWs) bands (ev): -4.8596 -4.8596 -4.7835 -4.7835 -4.7130 -4.7130 -4.3573 -4.3573 -4.2560 -4.2560 -4.1651 -4.1651 2.0172 2.0172 2.0727 2.0727 2.4381 2.4381 2.5278 2.5278 2.6796 2.6796 2.8918 2.8918 3.1238 3.1238 3.3020 3.3020 3.5363 3.5363 3.5486 3.5486 3.7752 3.7752 4.0455 4.0455 4.0955 4.0955 4.1574 4.1574 4.3135 4.3135 4.7603 4.7603 4.8184 4.8184 4.8762 4.8762 5.2899 5.2899 5.3868 5.3868 5.6143 5.6143 5.6459 5.6459 5.7049 5.7049 5.7360 5.7360 5.8026 5.8026 5.8692 5.8692 6.2434 6.2434 6.6662 6.6662 6.7554 6.7554 7.0172 7.0172 k = 0.5000 0.2887 0.0901 ( 21788 PWs) bands (ev): -4.8651 -4.8651 -4.7879 -4.7879 -4.7163 -4.7163 -4.3558 -4.3558 -4.2530 -4.2530 -4.1601 -4.1601 2.0156 2.0156 2.0684 2.0684 2.4568 2.4568 2.5551 2.5551 2.6757 2.6757 2.8606 2.8606 3.1184 3.1184 3.3103 3.3103 3.5352 3.5352 3.5422 3.5422 3.7494 3.7494 4.0484 4.0484 4.0837 4.0837 4.1486 4.1486 4.3026 4.3026 4.7922 4.7922 4.8476 4.8476 4.8861 4.8861 5.2717 5.2717 5.3424 5.3424 5.5898 5.5898 5.6279 5.6279 5.7064 5.7064 5.7471 5.7471 5.7881 5.7881 5.8590 5.8590 6.2313 6.2313 6.6834 6.6834 6.7651 6.7651 7.0281 7.0288 k = 0.5000 0.2887 0.0601 ( 21776 PWs) bands (ev): -4.8691 -4.8691 -4.7911 -4.7911 -4.7187 -4.7187 -4.3548 -4.3548 -4.2509 -4.2509 -4.1566 -4.1566 2.0144 2.0144 2.0652 2.0652 2.4735 2.4735 2.5710 2.5710 2.6843 2.6843 2.8270 2.8270 3.1138 3.1138 3.3168 3.3168 3.5357 3.5357 3.5410 3.5410 3.7245 3.7245 4.0513 4.0513 4.0750 4.0750 4.1427 4.1427 4.2944 4.2944 4.8185 4.8185 4.8659 4.8659 4.8998 4.8998 5.2573 5.2573 5.3053 5.3053 5.5720 5.5720 5.6155 5.6155 5.7105 5.7105 5.7473 5.7473 5.7855 5.7855 5.8493 5.8493 6.2226 6.2226 6.6970 6.6970 6.7708 6.7708 7.0347 7.0364 k = 0.5000 0.2887 0.0300 ( 21792 PWs) bands (ev): -4.8715 -4.8715 -4.7930 -4.7930 -4.7201 -4.7201 -4.3542 -4.3542 -4.2496 -4.2496 -4.1545 -4.1545 2.0137 2.0137 2.0632 2.0632 2.4860 2.4860 2.5749 2.5749 2.7052 2.7052 2.7943 2.7943 3.1107 3.1107 3.3208 3.3208 3.5332 3.5332 3.5466 3.5466 3.7056 3.7056 4.0539 4.0539 4.0692 4.0692 4.1392 4.1392 4.2894 4.2894 4.8357 4.8357 4.8748 4.8748 4.9128 4.9128 5.2496 5.2496 5.2783 5.2783 5.5614 5.5614 5.6081 5.6081 5.7171 5.7171 5.7378 5.7378 5.7921 5.7921 5.8410 5.8410 6.2172 6.2172 6.7057 6.7057 6.7736 6.7736 7.0387 7.0422 k = 0.5000 0.2887-0.0000 ( 21780 PWs) bands (ev): -4.8723 -4.8723 -4.7936 -4.7936 -4.7206 -4.7206 -4.3540 -4.3540 -4.2491 -4.2491 -4.1537 -4.1537 2.0135 2.0135 2.0626 2.0626 2.4908 2.4908 2.5747 2.5747 2.7208 2.7208 2.7756 2.7756 3.1097 3.1097 3.3221 3.3221 3.5323 3.5323 3.5496 3.5496 3.6983 3.6983 4.0552 4.0552 4.0669 4.0669 4.1381 4.1381 4.2876 4.2876 4.8416 4.8416 4.8776 4.8776 4.9179 4.9179 5.2486 5.2486 5.2670 5.2670 5.5578 5.5578 5.6057 5.6057 5.7243 5.7243 5.7289 5.7289 5.7960 5.7960 5.8373 5.8373 6.2155 6.2155 6.7087 6.7087 6.7745 6.7745 7.0425 7.0479 k = 0.3333 0.5774-0.0000 ( 21816 PWs) bands (ev): -4.8175 -4.8175 -4.8121 -4.8121 -4.7459 -4.7459 -4.3950 -4.3950 -4.1890 -4.1890 -4.1860 -4.1860 2.0862 2.0862 2.1720 2.1720 2.3885 2.3885 2.4327 2.4327 2.6755 2.6755 2.8936 2.8936 3.1698 3.1698 3.2665 3.2665 3.3806 3.3806 3.5190 3.5190 3.7868 3.7868 3.8117 3.8117 3.9881 3.9881 4.3616 4.3616 4.5385 4.5385 4.8065 4.8065 4.9456 4.9456 4.9942 4.9942 5.1874 5.1874 5.2316 5.2316 5.6316 5.6316 5.6594 5.6594 5.6920 5.6920 5.7168 5.7168 5.7179 5.7179 5.7724 5.7724 6.5069 6.5069 6.5158 6.5158 6.8517 6.8517 6.9244 6.9244 k = 0.3333 0.5774 0.0300 ( 21804 PWs) bands (ev): -4.8168 -4.8168 -4.8114 -4.8114 -4.7454 -4.7454 -4.3952 -4.3952 -4.1896 -4.1896 -4.1866 -4.1866 2.0861 2.0861 2.1710 2.1710 2.3888 2.3888 2.4328 2.4328 2.6668 2.6668 2.9030 2.9030 3.1714 3.1714 3.2628 3.2628 3.3787 3.3787 3.5231 3.5231 3.7886 3.7886 3.8162 3.8162 3.9901 3.9901 4.3598 4.3598 4.5390 4.5390 4.8013 4.8013 4.9450 4.9450 4.9873 4.9873 5.1932 5.1932 5.2386 5.2386 5.6315 5.6315 5.6627 5.6627 5.6882 5.6882 5.7190 5.7190 5.7255 5.7255 5.7704 5.7704 6.5061 6.5061 6.5153 6.5153 6.8509 6.8509 6.9271 6.9271 k = 0.3333 0.5774 0.0601 ( 21825 PWs) bands (ev): -4.8146 -4.8146 -4.8093 -4.8093 -4.7440 -4.7440 -4.3959 -4.3959 -4.1913 -4.1913 -4.1883 -4.1883 2.0859 2.0859 2.1681 2.1681 2.3896 2.3896 2.4330 2.4330 2.6447 2.6447 2.9275 2.9275 3.1763 3.1763 3.2516 3.2516 3.3749 3.3749 3.5338 3.5338 3.7938 3.7938 3.8293 3.8293 3.9962 3.9962 4.3549 4.3549 4.5399 4.5399 4.7869 4.7869 4.9432 4.9432 4.9685 4.9685 5.2095 5.2095 5.2575 5.2575 5.6322 5.6322 5.6710 5.6710 5.6836 5.6836 5.7254 5.7254 5.7419 5.7419 5.7650 5.7650 6.5035 6.5035 6.5139 6.5139 6.8480 6.8480 6.9352 6.9352 k = 0.3333 0.5774 0.0901 ( 21843 PWs) bands (ev): -4.8110 -4.8110 -4.8056 -4.8056 -4.7416 -4.7416 -4.3969 -4.3969 -4.1942 -4.1942 -4.1912 -4.1912 2.0857 2.0857 2.1632 2.1632 2.3904 2.3904 2.4333 2.4333 2.6161 2.6161 2.9602 2.9602 3.1842 3.1842 3.2334 3.2334 3.3722 3.3722 3.5483 3.5483 3.8023 3.8023 3.8497 3.8497 4.0061 4.0061 4.3474 4.3474 4.5407 4.5407 4.7666 4.7666 4.9376 4.9376 4.9440 4.9440 5.2341 5.2341 5.2845 5.2845 5.6346 5.6346 5.6761 5.6761 5.6898 5.6898 5.7363 5.7363 5.7533 5.7533 5.7666 5.7666 6.4991 6.4991 6.5114 6.5114 6.8426 6.8426 6.9487 6.9487 k = 0.3333 0.5774 0.1202 ( 21843 PWs) bands (ev): -4.8059 -4.8059 -4.8006 -4.8006 -4.7382 -4.7382 -4.3984 -4.3984 -4.1982 -4.1982 -4.1952 -4.1952 2.0855 2.0855 2.1568 2.1568 2.3906 2.3906 2.4337 2.4337 2.5861 2.5861 2.9964 2.9964 3.1950 3.1950 3.2096 3.2096 3.3723 3.3723 3.5647 3.5647 3.8137 3.8137 3.8753 3.8753 4.0197 4.0197 4.3387 4.3387 4.5395 4.5395 4.7445 4.7445 4.9082 4.9082 4.9368 4.9368 5.2645 5.2645 5.3161 5.3161 5.6393 5.6393 5.6770 5.6770 5.7069 5.7069 5.7456 5.7456 5.7521 5.7521 5.7902 5.7902 6.4929 6.4929 6.5077 6.5077 6.8341 6.8341 6.9668 6.9668 k = 0.3333 0.5774 0.1502 ( 21816 PWs) bands (ev): -4.7995 -4.7995 -4.7942 -4.7942 -4.7339 -4.7339 -4.4003 -4.4003 -4.2034 -4.2034 -4.2004 -4.2004 2.0854 2.0854 2.1491 2.1491 2.3889 2.3889 2.4342 2.4342 2.5584 2.5584 3.0331 3.0331 3.1824 3.1824 3.2083 3.2083 3.3755 3.3755 3.5818 3.5818 3.8274 3.8274 3.9033 3.9033 4.0365 4.0365 4.3307 4.3307 4.5341 4.5341 4.7255 4.7255 4.8730 4.8730 4.9307 4.9307 5.2985 5.2985 5.3497 5.3497 5.6462 5.6462 5.6796 5.6796 5.7200 5.7200 5.7474 5.7474 5.7734 5.7734 5.8182 5.8182 6.4847 6.4847 6.5024 6.5024 6.8218 6.8218 6.9717 6.9717 k = 0.3333 0.5774 0.1803 ( 21834 PWs) bands (ev): -4.7917 -4.7917 -4.7864 -4.7864 -4.7287 -4.7287 -4.4027 -4.4027 -4.2097 -4.2097 -4.2067 -4.2067 2.0857 2.0857 2.1405 2.1405 2.3838 2.3838 2.4346 2.4346 2.5355 2.5355 3.0676 3.0676 3.1544 3.1544 3.2239 3.2239 3.3815 3.3815 3.5995 3.5995 3.8428 3.8428 3.9305 3.9305 4.0565 4.0565 4.3257 4.3257 4.5219 4.5219 4.7139 4.7139 4.8360 4.8360 4.9230 4.9230 5.3341 5.3341 5.3834 5.3834 5.6553 5.6553 5.6818 5.6818 5.7189 5.7189 5.7737 5.7737 5.8010 5.8010 5.8490 5.8490 6.4743 6.4743 6.4954 6.4954 6.8054 6.8054 6.9439 6.9439 k = 0.3333 0.5774 0.2103 ( 21813 PWs) bands (ev): -4.7825 -4.7825 -4.7773 -4.7773 -4.7226 -4.7226 -4.4056 -4.4056 -4.2171 -4.2171 -4.2141 -4.2141 2.0866 2.0866 2.1315 2.1315 2.3741 2.3741 2.4346 2.4346 2.5193 2.5193 3.0900 3.0900 3.1354 3.1354 3.2414 3.2414 3.3901 3.3901 3.6174 3.6174 3.8591 3.8591 3.9530 3.9530 4.0798 4.0798 4.3262 4.3262 4.5020 4.5020 4.7119 4.7119 4.7982 4.7982 4.9137 4.9137 5.3697 5.3697 5.4155 5.4155 5.6648 5.6648 5.6812 5.6812 5.7224 5.7224 5.8121 5.8121 5.8357 5.8357 5.8820 5.8820 6.4617 6.4617 6.4862 6.4862 6.7851 6.7851 6.9118 6.9118 k = 0.3333 0.5774 0.2404 ( 21816 PWs) bands (ev): -4.7721 -4.7721 -4.7669 -4.7669 -4.7157 -4.7157 -4.4089 -4.4089 -4.2257 -4.2257 -4.2226 -4.2226 2.0881 2.0881 2.1225 2.1225 2.3598 2.3598 2.4341 2.4341 2.5100 2.5100 3.0750 3.0750 3.1508 3.1508 3.2607 3.2607 3.4008 3.4008 3.6355 3.6355 3.8754 3.8754 3.9674 3.9674 4.1069 4.1069 4.3340 4.3340 4.4765 4.4765 4.7188 4.7188 4.7606 4.7606 4.9030 4.9030 5.4039 5.4039 5.4444 5.4444 5.6656 5.6656 5.6879 5.6879 5.7341 5.7341 5.8595 5.8595 5.8784 5.8784 5.9170 5.9170 6.4468 6.4468 6.4746 6.4746 6.7615 6.7615 6.8777 6.8777 k = 0.3333 0.5774 0.2704 ( 21771 PWs) bands (ev): -4.7604 -4.7604 -4.7553 -4.7553 -4.7080 -4.7080 -4.4128 -4.4128 -4.2353 -4.2353 -4.2322 -4.2322 2.0905 2.0905 2.1139 2.1139 2.3424 2.3424 2.4326 2.4326 2.5061 2.5061 3.0444 3.0444 3.1786 3.1786 3.2814 3.2814 3.4134 3.4134 3.6536 3.6536 3.8907 3.8907 3.9723 3.9723 4.1378 4.1378 4.3493 4.3493 4.4489 4.4489 4.7242 4.7242 4.7322 4.7322 4.8911 4.8911 5.4355 5.4355 5.4694 5.4694 5.6597 5.6597 5.7039 5.7039 5.7506 5.7506 5.9157 5.9157 5.9296 5.9296 5.9533 5.9533 6.4295 6.4295 6.4603 6.4603 6.7359 6.7359 6.8431 6.8431 k = 0.3333 0.5774 0.3005 ( 21750 PWs) bands (ev): -4.7475 -4.7475 -4.7424 -4.7424 -4.6996 -4.6996 -4.4172 -4.4172 -4.2460 -4.2460 -4.2429 -4.2429 2.0941 2.0941 2.1062 2.1062 2.3239 2.3239 2.4298 2.4298 2.5055 2.5055 3.0107 3.0107 3.2063 3.2063 3.3033 3.3033 3.4274 3.4274 3.6717 3.6717 3.9037 3.9037 3.9692 3.9692 4.1716 4.1716 4.3702 4.3702 4.4223 4.4223 4.6901 4.6901 4.7499 4.7499 4.8786 4.8786 5.4638 5.4638 5.4903 5.4903 5.6547 5.6547 5.7236 5.7236 5.7697 5.7697 5.9801 5.9801 5.9897 5.9897 5.9911 5.9911 6.4097 6.4097 6.4432 6.4432 6.7100 6.7100 6.8098 6.8098 k = 0.3333 0.5774 0.3305 ( 21768 PWs) bands (ev): -4.7336 -4.7336 -4.7285 -4.7285 -4.6904 -4.6904 -4.4222 -4.4222 -4.2578 -4.2578 -4.2547 -4.2547 2.0991 2.0991 2.0998 2.0998 2.3061 2.3061 2.4255 2.4255 2.5064 2.5064 2.9757 2.9757 3.2323 3.2323 3.3263 3.3263 3.4421 3.4421 3.6895 3.6895 3.9132 3.9132 3.9607 3.9607 4.2069 4.2069 4.3933 4.3933 4.3994 4.3994 4.6600 4.6600 4.7701 4.7701 4.8660 4.8660 5.4886 5.4886 5.5074 5.5074 5.6523 5.6523 5.7460 5.7460 5.7901 5.7901 6.0276 6.0276 6.0538 6.0538 6.0581 6.0581 6.3874 6.3874 6.4229 6.4229 6.6860 6.6860 6.7799 6.7799 k = 0.3333 0.5774 0.3606 ( 21780 PWs) bands (ev): -4.7185 -4.7185 -4.7136 -4.7136 -4.6807 -4.6807 -4.4278 -4.4278 -4.2706 -4.2706 -4.2675 -4.2675 2.0950 2.0950 2.1055 2.1055 2.2899 2.2899 2.4194 2.4194 2.5075 2.5075 2.9396 2.9396 3.2565 3.2565 3.3502 3.3502 3.4570 3.4570 3.7067 3.7067 3.9181 3.9181 3.9499 3.9499 4.2424 4.2424 4.3825 4.3825 4.4145 4.4145 4.6357 4.6357 4.7909 4.7909 4.8540 4.8540 5.5102 5.5102 5.5217 5.5217 5.6532 5.6532 5.7706 5.7706 5.8109 5.8109 6.0649 6.0649 6.1328 6.1328 6.1339 6.1339 6.3622 6.3622 6.3993 6.3993 6.6663 6.6663 6.7557 6.7557 k = 0.3333 0.5774 0.3906 ( 21762 PWs) bands (ev): -4.7025 -4.7025 -4.6976 -4.6976 -4.6703 -4.6703 -4.4339 -4.4339 -4.2844 -4.2844 -4.2812 -4.2812 2.0922 2.0922 2.1137 2.1137 2.2760 2.2760 2.4111 2.4111 2.5079 2.5079 2.9024 2.9024 3.2791 3.2791 3.3749 3.3749 3.4710 3.4710 3.7231 3.7231 3.9173 3.9173 3.9391 3.9391 4.2768 4.2768 4.3731 4.3731 4.4299 4.4299 4.6196 4.6196 4.8108 4.8108 4.8430 4.8430 5.5292 5.5292 5.5343 5.5343 5.6572 5.6572 5.7968 5.7968 5.8319 5.8319 6.1009 6.1009 6.2147 6.2147 6.2155 6.2155 6.3343 6.3343 6.3730 6.3730 6.6538 6.6538 6.7399 6.7399 k = 0.3333 0.5774 0.4206 ( 21762 PWs) bands (ev): -4.6856 -4.6856 -4.6808 -4.6808 -4.6594 -4.6594 -4.4407 -4.4407 -4.2992 -4.2992 -4.2959 -4.2959 2.0914 2.0914 2.1236 2.1236 2.2648 2.2648 2.4007 2.4007 2.5071 2.5071 2.8642 2.8642 3.3004 3.3004 3.4002 3.4002 3.4835 3.4835 3.7386 3.7386 3.9106 3.9106 3.9301 3.9301 4.3088 4.3088 4.3720 4.3720 4.4373 4.4373 4.6129 4.6129 4.8281 4.8281 4.8332 4.8332 5.5465 5.5465 5.5468 5.5468 5.6643 5.6643 5.8231 5.8231 5.8535 5.8535 6.1348 6.1348 6.2859 6.2859 6.2900 6.2900 6.3153 6.3153 6.3531 6.3531 6.6512 6.6512 6.7349 6.7349 k = 0.3333 0.5774 0.4507 ( 21741 PWs) bands (ev): -4.6679 -4.6679 -4.6631 -4.6631 -4.6481 -4.6481 -4.4480 -4.4480 -4.3149 -4.3149 -4.3115 -4.3115 2.0929 2.0929 2.1355 2.1355 2.2563 2.2563 2.3880 2.3880 2.5048 2.5048 2.8252 2.8252 3.3207 3.3207 3.4261 3.4261 3.4938 3.4938 3.7530 3.7530 3.8983 3.8983 3.9237 3.9237 4.3366 4.3366 4.3792 4.3792 4.4387 4.4387 4.6141 4.6141 4.8243 4.8243 4.8410 4.8410 5.5597 5.5597 5.5645 5.5645 5.6746 5.6746 5.8467 5.8467 5.8777 5.8777 6.1654 6.1654 6.2625 6.2625 6.2896 6.2896 6.3861 6.3861 6.4031 6.4031 6.6616 6.6616 6.7429 6.7429 k = 0.3333 0.5774 0.4807 ( 21765 PWs) bands (ev): -4.6494 -4.6494 -4.6448 -4.6448 -4.6363 -4.6363 -4.4559 -4.4559 -4.3314 -4.3314 -4.3280 -4.3280 2.0968 2.0968 2.1491 2.1491 2.2507 2.2507 2.3732 2.3732 2.5010 2.5010 2.7854 2.7854 3.3401 3.3401 3.4525 3.4525 3.5013 3.5013 3.7664 3.7664 3.8812 3.8812 3.9201 3.9201 4.3580 4.3580 4.3940 4.3940 4.4395 4.4395 4.6194 4.6194 4.8155 4.8155 4.8481 4.8481 5.5751 5.5751 5.5836 5.5836 5.6879 5.6879 5.8647 5.8647 5.9067 5.9067 6.1910 6.1910 6.2244 6.2244 6.2536 6.2536 6.4614 6.4614 6.4806 6.4806 6.6883 6.6883 6.7651 6.7651 k = 0.3333 0.5774 0.5108 ( 21771 PWs) bands (ev): -4.6303 -4.6303 -4.6265 -4.6265 -4.6236 -4.6236 -4.4645 -4.4645 -4.3488 -4.3488 -4.3453 -4.3453 2.1032 2.1032 2.1644 2.1644 2.2478 2.2478 2.3563 2.3563 2.4960 2.4960 2.7452 2.7452 3.3587 3.3587 3.4794 3.4794 3.5059 3.5059 3.7792 3.7792 3.8605 3.8605 3.9184 3.9184 4.3710 4.3710 4.4153 4.4153 4.4452 4.4452 4.6257 4.6257 4.8059 4.8059 4.8481 4.8481 5.5941 5.5941 5.6057 5.6057 5.7040 5.7040 5.8773 5.8773 5.9394 5.9394 6.1833 6.1833 6.1988 6.1988 6.2243 6.2243 6.5247 6.5247 6.5515 6.5515 6.7318 6.7318 6.8009 6.8009 k = 0.3333 0.5774 0.5408 ( 21798 PWs) bands (ev): -4.6126 -4.6126 -4.6106 -4.6106 -4.6057 -4.6057 -4.4736 -4.4736 -4.3669 -4.3669 -4.3633 -4.3633 2.1120 2.1120 2.1811 2.1811 2.2473 2.2473 2.3377 2.3377 2.4901 2.4901 2.7050 2.7050 3.3766 3.3766 3.5066 3.5066 3.5074 3.5074 3.7917 3.7917 3.8372 3.8372 3.9175 3.9175 4.3778 4.3778 4.4421 4.4421 4.4558 4.4558 4.6314 4.6314 4.7944 4.7944 4.8404 4.8404 5.6174 5.6174 5.6316 5.6316 5.7229 5.7229 5.8851 5.8851 5.9741 5.9741 6.1401 6.1401 6.1596 6.1596 6.2327 6.2327 6.5761 6.5761 6.6121 6.6121 6.7853 6.7853 6.8442 6.8442 k = 0.3333 0.5774 0.5709 ( 21786 PWs) bands (ev): -4.6001 -4.6001 -4.5904 -4.5904 -4.5858 -4.5858 -4.4832 -4.4832 -4.3856 -4.3856 -4.3819 -4.3819 2.1232 2.1232 2.1987 2.1987 2.2488 2.2488 2.3176 2.3176 2.4843 2.4843 2.6653 2.6653 3.3939 3.3939 3.5062 3.5062 3.5341 3.5341 3.8044 3.8044 3.8120 3.8120 3.9159 3.9159 4.3834 4.3834 4.4672 4.4672 4.4734 4.4734 4.6366 4.6366 4.7806 4.7806 4.8251 4.8251 5.6455 5.6455 5.6618 5.6618 5.7440 5.7440 5.8884 5.8884 6.0098 6.0098 6.0954 6.0954 6.1126 6.1126 6.2403 6.2403 6.6207 6.6207 6.6644 6.6644 6.8354 6.8354 6.8834 6.8834 k = 0.3333 0.5774 0.6009 ( 21798 PWs) bands (ev): -4.5876 -4.5876 -4.5700 -4.5700 -4.5654 -4.5654 -4.4933 -4.4933 -4.4049 -4.4049 -4.4012 -4.4012 2.1366 2.1366 2.2162 2.2162 2.2519 2.2519 2.2964 2.2964 2.4796 2.4796 2.6269 2.6269 3.4104 3.4104 3.5024 3.5024 3.5619 3.5619 3.7856 3.7856 3.8176 3.8176 3.9124 3.9124 4.3914 4.3914 4.4756 4.4756 4.5082 4.5082 4.6423 4.6423 4.7644 4.7644 4.8026 4.8026 5.6783 5.6783 5.6962 5.6962 5.7670 5.7670 5.8871 5.8871 6.0435 6.0435 6.0497 6.0497 6.0662 6.0662 6.2411 6.2411 6.6629 6.6629 6.7117 6.7117 6.8701 6.8701 6.9096 6.9096 k = 0.3333 0.5774 0.6310 ( 21798 PWs) bands (ev): -4.5751 -4.5751 -4.5492 -4.5492 -4.5448 -4.5448 -4.5040 -4.5040 -4.4247 -4.4247 -4.4209 -4.4209 2.1522 2.1522 2.2325 2.2325 2.2558 2.2558 2.2745 2.2745 2.4777 2.4777 2.5906 2.5906 3.4261 3.4261 3.4963 3.4963 3.5899 3.5899 3.7584 3.7584 3.8314 3.8314 3.9063 3.9063 4.4029 4.4029 4.4785 4.4785 4.5457 4.5457 4.6497 4.6497 4.7463 4.7463 4.7742 4.7742 5.7149 5.7149 5.7343 5.7343 5.7913 5.7913 5.8809 5.8809 6.0033 6.0033 6.0131 6.0131 6.0829 6.0829 6.2347 6.2347 6.7049 6.7049 6.7564 6.7564 6.8838 6.8838 6.9218 6.9218 k = 0.3333 0.5774 0.6610 ( 21804 PWs) bands (ev): -4.5627 -4.5627 -4.5283 -4.5283 -4.5240 -4.5240 -4.5151 -4.5151 -4.4450 -4.4450 -4.4411 -4.4411 2.1696 2.1696 2.2461 2.2461 2.2524 2.2524 2.2594 2.2594 2.4804 2.4804 2.5574 2.5574 3.4409 3.4409 3.4883 3.4883 3.6180 3.6180 3.7307 3.7307 3.8456 3.8456 3.8975 3.8975 4.4177 4.4177 4.4748 4.4748 4.5849 4.5849 4.6601 4.6601 4.7273 4.7273 4.7409 4.7409 5.7541 5.7541 5.7755 5.7755 5.8168 5.8168 5.8696 5.8696 5.9567 5.9567 5.9650 5.9650 6.1167 6.1167 6.2215 6.2215 6.7467 6.7467 6.7991 6.7991 6.8777 6.8777 6.9196 6.9196 k = 0.3333 0.5774 0.6911 ( 21786 PWs) bands (ev): -4.5504 -4.5504 -4.5265 -4.5265 -4.5073 -4.5073 -4.5031 -4.5031 -4.4655 -4.4655 -4.4615 -4.4615 2.1887 2.1887 2.2305 2.2305 2.2557 2.2557 2.2616 2.2616 2.4894 2.4894 2.5286 2.5286 3.4546 3.4546 3.4785 3.4785 3.6462 3.6462 3.7027 3.7027 3.8598 3.8598 3.8864 3.8864 4.4343 4.4343 4.4651 4.4651 4.6250 4.6250 4.6738 4.6738 4.7041 4.7041 4.7082 4.7082 5.7932 5.7932 5.8190 5.8190 5.8438 5.8438 5.8531 5.8531 5.9101 5.9101 5.9189 5.9189 6.1487 6.1487 6.2021 6.2021 6.7873 6.7873 6.8390 6.8390 6.8563 6.8563 6.9028 6.9028 k = 0.3333 0.5774 0.7211 ( 21792 PWs) bands (ev): -4.5383 -4.5383 -4.5383 -4.5383 -4.4863 -4.4863 -4.4863 -4.4863 -4.4822 -4.4822 -4.4822 -4.4822 2.2091 2.2091 2.2091 2.2091 2.2607 2.2607 2.2607 2.2607 2.5056 2.5056 2.5056 2.5056 3.4672 3.4672 3.4672 3.4672 3.6745 3.6745 3.6745 3.6745 3.8736 3.8736 3.8736 3.8736 4.4508 4.4508 4.4508 4.4508 4.6651 4.6651 4.6651 4.6651 4.6901 4.6901 4.6901 4.6901 5.8271 5.8271 5.8271 5.8271 5.8641 5.8641 5.8641 5.8641 5.8779 5.8779 5.8779 5.8779 6.1775 6.1775 6.1775 6.1775 6.8249 6.8249 6.8249 6.8249 6.8746 6.8746 6.8746 6.8746 Writing output data file La5Bi3.save init_run : 0.64s CPU 0.75s WALL ( 1 calls) electrons : 1396.91s CPU 1432.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1396.91s CPU 1432.08s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.16s WALL ( 185 calls) cegterg : 1304.40s CPU 1336.83s WALL ( 977 calls) Called by sum_band: Called by *egterg: h_psi : 948.06s CPU 988.74s WALL ( 19724 calls) g_psi : 2.81s CPU 2.61s WALL ( 18562 calls) cdiaghg : 277.79s CPU 271.23s WALL ( 18747 calls) cegterg:over : 61.88s CPU 58.22s WALL ( 18562 calls) cegterg:upda : 27.21s CPU 33.86s WALL ( 18562 calls) cegterg:last : 14.02s CPU 15.08s WALL ( 2519 calls) Called by h_psi: h_psi:vloc : 813.38s CPU 844.33s WALL ( 19724 calls) h_psi:vnl : 133.77s CPU 142.83s WALL ( 19724 calls) add_vuspsi : 65.92s CPU 71.38s WALL ( 19724 calls) General routines calbec : 67.83s CPU 71.39s WALL ( 19724 calls) fft : 0.03s CPU 0.03s WALL ( 14 calls) fftw : 809.47s CPU 817.55s WALL ( 2227752 calls) davcio : 0.03s CPU 0.23s WALL ( 370 calls) Parallel routines fft_scatter : 757.84s CPU 507.82s WALL ( 2227766 calls) PWSCF : 24m14.32s CPU 25m 1.66s WALL This run was terminated on: 4:46: 8 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=