Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:27:31 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./ZrCl3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 27 7 1139 947 139 Max 32 28 8 1145 978 148 Sum 2233 1981 559 82303 69233 10365 bravais-lattice index = 14 lattice parameter (alat) = 12.0187 a.u. unit-cell volume = 1451.4756 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.018657 celldm(2)= 1.000000 celldm(3)= 0.965409 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 0.965409 ) 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 1.035831 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) 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 ) ( 0.4827044 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 245 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0172414 0.0099543 -0.0000000), wk = 0.0040816 k( 3) = ( 0.0344828 0.0199086 -0.0000000), wk = 0.0040816 k( 4) = ( 0.0517241 0.0298629 -0.0000000), wk = 0.0040816 k( 5) = ( 0.0689655 0.0398173 -0.0000000), wk = 0.0040816 k( 6) = ( 0.0862069 0.0497716 -0.0000000), wk = 0.0040816 k( 7) = ( 0.1034483 0.0597259 -0.0000000), wk = 0.0040816 k( 8) = ( 0.1206897 0.0696802 -0.0000000), wk = 0.0040816 k( 9) = ( 0.1379310 0.0796345 -0.0000000), wk = 0.0040816 k( 10) = ( 0.1551724 0.0895888 -0.0000000), wk = 0.0040816 k( 11) = ( 0.1724138 0.0995431 -0.0000000), wk = 0.0040816 k( 12) = ( 0.1896552 0.1094975 -0.0000000), wk = 0.0040816 k( 13) = ( 0.2068966 0.1194518 -0.0000000), wk = 0.0040816 k( 14) = ( 0.2241379 0.1294061 -0.0000000), wk = 0.0040816 k( 15) = ( 0.2413793 0.1393604 -0.0000000), wk = 0.0040816 k( 16) = ( 0.2586207 0.1493147 -0.0000000), wk = 0.0040816 k( 17) = ( 0.2758621 0.1592690 -0.0000000), wk = 0.0040816 k( 18) = ( 0.2931034 0.1692234 -0.0000000), wk = 0.0040816 k( 19) = ( 0.3103448 0.1791777 -0.0000000), wk = 0.0040816 k( 20) = ( 0.3275862 0.1891320 -0.0000000), wk = 0.0040816 k( 21) = ( 0.3448276 0.1990863 -0.0000000), wk = 0.0040816 k( 22) = ( 0.3620690 0.2090406 -0.0000000), wk = 0.0040816 k( 23) = ( 0.3793103 0.2189949 -0.0000000), wk = 0.0040816 k( 24) = ( 0.3965517 0.2289492 -0.0000000), wk = 0.0040816 k( 25) = ( 0.4137931 0.2389036 -0.0000000), wk = 0.0040816 k( 26) = ( 0.4310345 0.2488579 -0.0000000), wk = 0.0040816 k( 27) = ( 0.4482759 0.2588122 -0.0000000), wk = 0.0040816 k( 28) = ( 0.4655172 0.2687665 -0.0000000), wk = 0.0040816 k( 29) = ( 0.4827586 0.2787208 -0.0000000), wk = 0.0040816 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040816 k( 31) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040816 k( 32) = ( 0.4901961 0.3056560 -0.0000000), wk = 0.0040816 k( 33) = ( 0.4803922 0.3226369 -0.0000000), wk = 0.0040816 k( 34) = ( 0.4705882 0.3396178 -0.0000000), wk = 0.0040816 k( 35) = ( 0.4607843 0.3565987 -0.0000000), wk = 0.0040816 k( 36) = ( 0.4509804 0.3735796 -0.0000000), wk = 0.0040816 k( 37) = ( 0.4411765 0.3905605 -0.0000000), wk = 0.0040816 k( 38) = ( 0.4313726 0.4075414 -0.0000000), wk = 0.0040816 k( 39) = ( 0.4215686 0.4245223 -0.0000000), wk = 0.0040816 k( 40) = ( 0.4117647 0.4415032 -0.0000000), wk = 0.0040816 k( 41) = ( 0.4019608 0.4584840 -0.0000000), wk = 0.0040816 k( 42) = ( 0.3921569 0.4754649 -0.0000000), wk = 0.0040816 k( 43) = ( 0.3823529 0.4924458 -0.0000000), wk = 0.0040816 k( 44) = ( 0.3725490 0.5094267 -0.0000000), wk = 0.0040816 k( 45) = ( 0.3627451 0.5264076 -0.0000000), wk = 0.0040816 k( 46) = ( 0.3529412 0.5433885 -0.0000000), wk = 0.0040816 k( 47) = ( 0.3431373 0.5603694 -0.0000000), wk = 0.0040816 k( 48) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040816 k( 49) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040816 k( 50) = ( 0.3232323 0.5598548 -0.0000000), wk = 0.0040816 k( 51) = ( 0.3131313 0.5423593 -0.0000000), wk = 0.0040816 k( 52) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0040816 k( 53) = ( 0.2929293 0.5073684 -0.0000000), wk = 0.0040816 k( 54) = ( 0.2828283 0.4898730 -0.0000000), wk = 0.0040816 k( 55) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0040816 k( 56) = ( 0.2626263 0.4548820 -0.0000000), wk = 0.0040816 k( 57) = ( 0.2525252 0.4373866 -0.0000000), wk = 0.0040816 k( 58) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0040816 k( 59) = ( 0.2323232 0.4023956 -0.0000000), wk = 0.0040816 k( 60) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0040816 k( 61) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0040816 k( 62) = ( 0.2020202 0.3499093 -0.0000000), wk = 0.0040816 k( 63) = ( 0.1919192 0.3324138 -0.0000000), wk = 0.0040816 k( 64) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0040816 k( 65) = ( 0.1717172 0.2974229 -0.0000000), wk = 0.0040816 k( 66) = ( 0.1616162 0.2799274 -0.0000000), wk = 0.0040816 k( 67) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0040816 k( 68) = ( 0.1414141 0.2449365 -0.0000000), wk = 0.0040816 k( 69) = ( 0.1313131 0.2274410 -0.0000000), wk = 0.0040816 k( 70) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0040816 k( 71) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0040816 k( 72) = ( 0.1010101 0.1749546 -0.0000000), wk = 0.0040816 k( 73) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0040816 k( 74) = ( 0.0808081 0.1399637 -0.0000000), wk = 0.0040816 k( 75) = ( 0.0707071 0.1224682 -0.0000000), wk = 0.0040816 k( 76) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0040816 k( 77) = ( 0.0505051 0.0874773 -0.0000000), wk = 0.0040816 k( 78) = ( 0.0404040 0.0699819 -0.0000000), wk = 0.0040816 k( 79) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0040816 k( 80) = ( 0.0202020 0.0349909 -0.0000000), wk = 0.0040816 k( 81) = ( 0.0101010 0.0174955 -0.0000000), wk = 0.0040816 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 84) = ( 0.0000000 0.0000000 0.0199198), wk = 0.0040816 k( 85) = ( 0.0000000 0.0000000 0.0398396), wk = 0.0040816 k( 86) = ( 0.0000000 0.0000000 0.0597595), wk = 0.0040816 k( 87) = ( 0.0000000 0.0000000 0.0796793), wk = 0.0040816 k( 88) = ( 0.0000000 0.0000000 0.0995991), wk = 0.0040816 k( 89) = ( 0.0000000 0.0000000 0.1195189), wk = 0.0040816 k( 90) = ( 0.0000000 0.0000000 0.1394387), wk = 0.0040816 k( 91) = ( 0.0000000 0.0000000 0.1593586), wk = 0.0040816 k( 92) = ( 0.0000000 0.0000000 0.1792784), wk = 0.0040816 k( 93) = ( 0.0000000 0.0000000 0.1991982), wk = 0.0040816 k( 94) = ( 0.0000000 0.0000000 0.2191180), wk = 0.0040816 k( 95) = ( 0.0000000 0.0000000 0.2390378), wk = 0.0040816 k( 96) = ( 0.0000000 0.0000000 0.2589577), wk = 0.0040816 k( 97) = ( 0.0000000 0.0000000 0.2788775), wk = 0.0040816 k( 98) = ( 0.0000000 0.0000000 0.2987973), wk = 0.0040816 k( 99) = ( 0.0000000 0.0000000 0.3187171), wk = 0.0040816 k( 100) = ( 0.0000000 0.0000000 0.3386369), wk = 0.0040816 k( 101) = ( 0.0000000 0.0000000 0.3585568), wk = 0.0040816 k( 102) = ( 0.0000000 0.0000000 0.3784766), wk = 0.0040816 k( 103) = ( 0.0000000 0.0000000 0.3983964), wk = 0.0040816 k( 104) = ( 0.0000000 0.0000000 0.4183162), wk = 0.0040816 k( 105) = ( 0.0000000 0.0000000 0.4382360), wk = 0.0040816 k( 106) = ( 0.0000000 0.0000000 0.4581558), wk = 0.0040816 k( 107) = ( 0.0000000 0.0000000 0.4780757), wk = 0.0040816 k( 108) = ( 0.0000000 0.0000000 0.4979955), wk = 0.0040816 k( 109) = ( 0.0000000 0.0000000 0.5179153), wk = 0.0040816 k( 110) = ( 0.0000000 0.0000000 0.5179153), wk = 0.0040816 k( 111) = ( 0.0172414 0.0099543 0.5179153), wk = 0.0040816 k( 112) = ( 0.0344828 0.0199086 0.5179153), wk = 0.0040816 k( 113) = ( 0.0517241 0.0298629 0.5179153), wk = 0.0040816 k( 114) = ( 0.0689655 0.0398173 0.5179153), wk = 0.0040816 k( 115) = ( 0.0862069 0.0497716 0.5179153), wk = 0.0040816 k( 116) = ( 0.1034483 0.0597259 0.5179153), wk = 0.0040816 k( 117) = ( 0.1206897 0.0696802 0.5179153), wk = 0.0040816 k( 118) = ( 0.1379310 0.0796345 0.5179153), wk = 0.0040816 k( 119) = ( 0.1551724 0.0895888 0.5179153), wk = 0.0040816 k( 120) = ( 0.1724138 0.0995431 0.5179153), wk = 0.0040816 k( 121) = ( 0.1896552 0.1094975 0.5179153), wk = 0.0040816 k( 122) = ( 0.2068966 0.1194518 0.5179153), wk = 0.0040816 k( 123) = ( 0.2241379 0.1294061 0.5179153), wk = 0.0040816 k( 124) = ( 0.2413793 0.1393604 0.5179153), wk = 0.0040816 k( 125) = ( 0.2586207 0.1493147 0.5179153), wk = 0.0040816 k( 126) = ( 0.2758621 0.1592690 0.5179153), wk = 0.0040816 k( 127) = ( 0.2931034 0.1692234 0.5179153), wk = 0.0040816 k( 128) = ( 0.3103448 0.1791777 0.5179153), wk = 0.0040816 k( 129) = ( 0.3275862 0.1891320 0.5179153), wk = 0.0040816 k( 130) = ( 0.3448276 0.1990863 0.5179153), wk = 0.0040816 k( 131) = ( 0.3620690 0.2090406 0.5179153), wk = 0.0040816 k( 132) = ( 0.3793103 0.2189949 0.5179153), wk = 0.0040816 k( 133) = ( 0.3965517 0.2289492 0.5179153), wk = 0.0040816 k( 134) = ( 0.4137931 0.2389036 0.5179153), wk = 0.0040816 k( 135) = ( 0.4310345 0.2488579 0.5179153), wk = 0.0040816 k( 136) = ( 0.4482759 0.2588122 0.5179153), wk = 0.0040816 k( 137) = ( 0.4655172 0.2687665 0.5179153), wk = 0.0040816 k( 138) = ( 0.4827586 0.2787208 0.5179153), wk = 0.0040816 k( 139) = ( 0.5000000 0.2886751 0.5179153), wk = 0.0040816 k( 140) = ( 0.5000000 0.2886751 0.5179153), wk = 0.0040816 k( 141) = ( 0.4901961 0.3056560 0.5179153), wk = 0.0040816 k( 142) = ( 0.4803922 0.3226369 0.5179153), wk = 0.0040816 k( 143) = ( 0.4705882 0.3396178 0.5179153), wk = 0.0040816 k( 144) = ( 0.4607843 0.3565987 0.5179153), wk = 0.0040816 k( 145) = ( 0.4509804 0.3735796 0.5179153), wk = 0.0040816 k( 146) = ( 0.4411765 0.3905605 0.5179153), wk = 0.0040816 k( 147) = ( 0.4313726 0.4075414 0.5179153), wk = 0.0040816 k( 148) = ( 0.4215686 0.4245223 0.5179153), wk = 0.0040816 k( 149) = ( 0.4117647 0.4415032 0.5179153), wk = 0.0040816 k( 150) = ( 0.4019608 0.4584840 0.5179153), wk = 0.0040816 k( 151) = ( 0.3921569 0.4754649 0.5179153), wk = 0.0040816 k( 152) = ( 0.3823529 0.4924458 0.5179153), wk = 0.0040816 k( 153) = ( 0.3725490 0.5094267 0.5179153), wk = 0.0040816 k( 154) = ( 0.3627451 0.5264076 0.5179153), wk = 0.0040816 k( 155) = ( 0.3529412 0.5433885 0.5179153), wk = 0.0040816 k( 156) = ( 0.3431373 0.5603694 0.5179153), wk = 0.0040816 k( 157) = ( 0.3333333 0.5773503 0.5179153), wk = 0.0040816 k( 158) = ( 0.3333333 0.5773503 0.5179153), wk = 0.0040816 k( 159) = ( 0.3232323 0.5598548 0.5179153), wk = 0.0040816 k( 160) = ( 0.3131313 0.5423593 0.5179153), wk = 0.0040816 k( 161) = ( 0.3030303 0.5248639 0.5179153), wk = 0.0040816 k( 162) = ( 0.2929293 0.5073684 0.5179153), wk = 0.0040816 k( 163) = ( 0.2828283 0.4898730 0.5179153), wk = 0.0040816 k( 164) = ( 0.2727273 0.4723775 0.5179153), wk = 0.0040816 k( 165) = ( 0.2626263 0.4548820 0.5179153), wk = 0.0040816 k( 166) = ( 0.2525252 0.4373866 0.5179153), wk = 0.0040816 k( 167) = ( 0.2424242 0.4198911 0.5179153), wk = 0.0040816 k( 168) = ( 0.2323232 0.4023956 0.5179153), wk = 0.0040816 k( 169) = ( 0.2222222 0.3849002 0.5179153), wk = 0.0040816 k( 170) = ( 0.2121212 0.3674047 0.5179153), wk = 0.0040816 k( 171) = ( 0.2020202 0.3499093 0.5179153), wk = 0.0040816 k( 172) = ( 0.1919192 0.3324138 0.5179153), wk = 0.0040816 k( 173) = ( 0.1818182 0.3149183 0.5179153), wk = 0.0040816 k( 174) = ( 0.1717172 0.2974229 0.5179153), wk = 0.0040816 k( 175) = ( 0.1616162 0.2799274 0.5179153), wk = 0.0040816 k( 176) = ( 0.1515151 0.2624319 0.5179153), wk = 0.0040816 k( 177) = ( 0.1414141 0.2449365 0.5179153), wk = 0.0040816 k( 178) = ( 0.1313131 0.2274410 0.5179153), wk = 0.0040816 k( 179) = ( 0.1212121 0.2099456 0.5179153), wk = 0.0040816 k( 180) = ( 0.1111111 0.1924501 0.5179153), wk = 0.0040816 k( 181) = ( 0.1010101 0.1749546 0.5179153), wk = 0.0040816 k( 182) = ( 0.0909091 0.1574592 0.5179153), wk = 0.0040816 k( 183) = ( 0.0808081 0.1399637 0.5179153), wk = 0.0040816 k( 184) = ( 0.0707071 0.1224682 0.5179153), wk = 0.0040816 k( 185) = ( 0.0606061 0.1049728 0.5179153), wk = 0.0040816 k( 186) = ( 0.0505051 0.0874773 0.5179153), wk = 0.0040816 k( 187) = ( 0.0404040 0.0699819 0.5179153), wk = 0.0040816 k( 188) = ( 0.0303030 0.0524864 0.5179153), wk = 0.0040816 k( 189) = ( 0.0202020 0.0349909 0.5179153), wk = 0.0040816 k( 190) = ( 0.0101010 0.0174955 0.5179153), wk = 0.0040816 k( 191) = ( 0.0000000 0.0000000 0.5179153), wk = 0.0040816 k( 192) = ( 0.5000000 0.2886751 0.5179153), wk = 0.0040816 k( 193) = ( 0.5000000 0.2886751 0.4979955), wk = 0.0040816 k( 194) = ( 0.5000000 0.2886751 0.4780757), wk = 0.0040816 k( 195) = ( 0.5000000 0.2886751 0.4581558), wk = 0.0040816 k( 196) = ( 0.5000000 0.2886751 0.4382360), wk = 0.0040816 k( 197) = ( 0.5000000 0.2886751 0.4183162), wk = 0.0040816 k( 198) = ( 0.5000000 0.2886751 0.3983964), wk = 0.0040816 k( 199) = ( 0.5000000 0.2886751 0.3784766), wk = 0.0040816 k( 200) = ( 0.5000000 0.2886751 0.3585568), wk = 0.0040816 k( 201) = ( 0.5000000 0.2886751 0.3386369), wk = 0.0040816 k( 202) = ( 0.5000000 0.2886751 0.3187171), wk = 0.0040816 k( 203) = ( 0.5000000 0.2886751 0.2987973), wk = 0.0040816 k( 204) = ( 0.5000000 0.2886751 0.2788775), wk = 0.0040816 k( 205) = ( 0.5000000 0.2886751 0.2589577), wk = 0.0040816 k( 206) = ( 0.5000000 0.2886751 0.2390378), wk = 0.0040816 k( 207) = ( 0.5000000 0.2886751 0.2191180), wk = 0.0040816 k( 208) = ( 0.5000000 0.2886751 0.1991982), wk = 0.0040816 k( 209) = ( 0.5000000 0.2886751 0.1792784), wk = 0.0040816 k( 210) = ( 0.5000000 0.2886751 0.1593586), wk = 0.0040816 k( 211) = ( 0.5000000 0.2886751 0.1394387), wk = 0.0040816 k( 212) = ( 0.5000000 0.2886751 0.1195189), wk = 0.0040816 k( 213) = ( 0.5000000 0.2886751 0.0995991), wk = 0.0040816 k( 214) = ( 0.5000000 0.2886751 0.0796793), wk = 0.0040816 k( 215) = ( 0.5000000 0.2886751 0.0597595), wk = 0.0040816 k( 216) = ( 0.5000000 0.2886751 0.0398396), wk = 0.0040816 k( 217) = ( 0.5000000 0.2886751 0.0199198), wk = 0.0040816 k( 218) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0040816 k( 219) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0040816 k( 220) = ( 0.3333333 0.5773503 0.0199198), wk = 0.0040816 k( 221) = ( 0.3333333 0.5773503 0.0398396), wk = 0.0040816 k( 222) = ( 0.3333333 0.5773503 0.0597595), wk = 0.0040816 k( 223) = ( 0.3333333 0.5773503 0.0796793), wk = 0.0040816 k( 224) = ( 0.3333333 0.5773503 0.0995991), wk = 0.0040816 k( 225) = ( 0.3333333 0.5773503 0.1195189), wk = 0.0040816 k( 226) = ( 0.3333333 0.5773503 0.1394387), wk = 0.0040816 k( 227) = ( 0.3333333 0.5773503 0.1593586), wk = 0.0040816 k( 228) = ( 0.3333333 0.5773503 0.1792784), wk = 0.0040816 k( 229) = ( 0.3333333 0.5773503 0.1991982), wk = 0.0040816 k( 230) = ( 0.3333333 0.5773503 0.2191180), wk = 0.0040816 k( 231) = ( 0.3333333 0.5773503 0.2390378), wk = 0.0040816 k( 232) = ( 0.3333333 0.5773503 0.2589577), wk = 0.0040816 k( 233) = ( 0.3333333 0.5773503 0.2788775), wk = 0.0040816 k( 234) = ( 0.3333333 0.5773503 0.2987973), wk = 0.0040816 k( 235) = ( 0.3333333 0.5773503 0.3187171), wk = 0.0040816 k( 236) = ( 0.3333333 0.5773503 0.3386369), wk = 0.0040816 k( 237) = ( 0.3333333 0.5773503 0.3585568), wk = 0.0040816 k( 238) = ( 0.3333333 0.5773503 0.3784766), wk = 0.0040816 k( 239) = ( 0.3333333 0.5773503 0.3983964), wk = 0.0040816 k( 240) = ( 0.3333333 0.5773503 0.4183162), wk = 0.0040816 k( 241) = ( 0.3333333 0.5773503 0.4382360), wk = 0.0040816 k( 242) = ( 0.3333333 0.5773503 0.4581558), wk = 0.0040816 k( 243) = ( 0.3333333 0.5773503 0.4780757), wk = 0.0040816 k( 244) = ( 0.3333333 0.5773503 0.4979955), wk = 0.0040816 k( 245) = ( 0.3333333 0.5773503 0.5179153), wk = 0.0040816 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0172414 -0.0000000 0.0000000), wk = 0.0040816 k( 3) = ( 0.0344828 -0.0000000 0.0000000), wk = 0.0040816 k( 4) = ( 0.0517241 -0.0000000 0.0000000), wk = 0.0040816 k( 5) = ( 0.0689655 -0.0000000 0.0000000), wk = 0.0040816 k( 6) = ( 0.0862069 -0.0000000 -0.0000000), wk = 0.0040816 k( 7) = ( 0.1034483 -0.0000000 0.0000000), wk = 0.0040816 k( 8) = ( 0.1206897 -0.0000000 -0.0000000), wk = 0.0040816 k( 9) = ( 0.1379310 -0.0000000 0.0000000), wk = 0.0040816 k( 10) = ( 0.1551724 -0.0000000 -0.0000000), wk = 0.0040816 k( 11) = ( 0.1724138 0.0000000 0.0000000), wk = 0.0040816 k( 12) = ( 0.1896552 0.0000000 0.0000000), wk = 0.0040816 k( 13) = ( 0.2068966 -0.0000000 -0.0000000), wk = 0.0040816 k( 14) = ( 0.2241379 -0.0000000 -0.0000000), wk = 0.0040816 k( 15) = ( 0.2413793 -0.0000000 0.0000000), wk = 0.0040816 k( 16) = ( 0.2586207 -0.0000000 -0.0000000), wk = 0.0040816 k( 17) = ( 0.2758621 -0.0000000 -0.0000000), wk = 0.0040816 k( 18) = ( 0.2931034 -0.0000000 0.0000000), wk = 0.0040816 k( 19) = ( 0.3103448 -0.0000000 0.0000000), wk = 0.0040816 k( 20) = ( 0.3275862 -0.0000000 0.0000000), wk = 0.0040816 k( 21) = ( 0.3448276 0.0000000 0.0000000), wk = 0.0040816 k( 22) = ( 0.3620690 -0.0000000 -0.0000000), wk = 0.0040816 k( 23) = ( 0.3793103 0.0000000 0.0000000), wk = 0.0040816 k( 24) = ( 0.3965517 -0.0000000 0.0000000), wk = 0.0040816 k( 25) = ( 0.4137931 -0.0000000 -0.0000000), wk = 0.0040816 k( 26) = ( 0.4310345 -0.0000000 0.0000000), wk = 0.0040816 k( 27) = ( 0.4482759 -0.0000000 -0.0000000), wk = 0.0040816 k( 28) = ( 0.4655172 -0.0000000 -0.0000000), wk = 0.0040816 k( 29) = ( 0.4827586 -0.0000000 0.0000000), wk = 0.0040816 k( 30) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 31) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 32) = ( 0.4901961 0.0196078 -0.0000000), wk = 0.0040816 k( 33) = ( 0.4803922 0.0392157 -0.0000000), wk = 0.0040816 k( 34) = ( 0.4705882 0.0588235 0.0000000), wk = 0.0040816 k( 35) = ( 0.4607843 0.0784314 0.0000000), wk = 0.0040816 k( 36) = ( 0.4509804 0.0980392 0.0000000), wk = 0.0040816 k( 37) = ( 0.4411765 0.1176471 0.0000000), wk = 0.0040816 k( 38) = ( 0.4313726 0.1372549 -0.0000000), wk = 0.0040816 k( 39) = ( 0.4215686 0.1568628 -0.0000000), wk = 0.0040816 k( 40) = ( 0.4117647 0.1764706 -0.0000000), wk = 0.0040816 k( 41) = ( 0.4019608 0.1960784 0.0000000), wk = 0.0040816 k( 42) = ( 0.3921569 0.2156863 -0.0000000), wk = 0.0040816 k( 43) = ( 0.3823529 0.2352941 -0.0000000), wk = 0.0040816 k( 44) = ( 0.3725490 0.2549020 -0.0000000), wk = 0.0040816 k( 45) = ( 0.3627451 0.2745098 0.0000000), wk = 0.0040816 k( 46) = ( 0.3529412 0.2941177 0.0000000), wk = 0.0040816 k( 47) = ( 0.3431373 0.3137255 0.0000000), wk = 0.0040816 k( 48) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040816 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040816 k( 50) = ( 0.3232323 0.3232323 0.0000000), wk = 0.0040816 k( 51) = ( 0.3131313 0.3131313 0.0000000), wk = 0.0040816 k( 52) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0040816 k( 53) = ( 0.2929293 0.2929293 0.0000000), wk = 0.0040816 k( 54) = ( 0.2828283 0.2828283 -0.0000000), wk = 0.0040816 k( 55) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0040816 k( 56) = ( 0.2626263 0.2626263 0.0000000), wk = 0.0040816 k( 57) = ( 0.2525252 0.2525252 0.0000000), wk = 0.0040816 k( 58) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0040816 k( 59) = ( 0.2323232 0.2323232 0.0000000), wk = 0.0040816 k( 60) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0040816 k( 61) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0040816 k( 62) = ( 0.2020202 0.2020202 -0.0000000), wk = 0.0040816 k( 63) = ( 0.1919192 0.1919192 0.0000000), wk = 0.0040816 k( 64) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0040816 k( 65) = ( 0.1717172 0.1717172 -0.0000000), wk = 0.0040816 k( 66) = ( 0.1616162 0.1616162 0.0000000), wk = 0.0040816 k( 67) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0040816 k( 68) = ( 0.1414141 0.1414141 -0.0000000), wk = 0.0040816 k( 69) = ( 0.1313131 0.1313131 0.0000000), wk = 0.0040816 k( 70) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0040816 k( 71) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0040816 k( 72) = ( 0.1010101 0.1010101 -0.0000000), wk = 0.0040816 k( 73) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0040816 k( 74) = ( 0.0808081 0.0808081 0.0000000), wk = 0.0040816 k( 75) = ( 0.0707071 0.0707071 -0.0000000), wk = 0.0040816 k( 76) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0040816 k( 77) = ( 0.0505051 0.0505051 -0.0000000), wk = 0.0040816 k( 78) = ( 0.0404040 0.0404040 0.0000000), wk = 0.0040816 k( 79) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0040816 k( 80) = ( 0.0202020 0.0202020 0.0000000), wk = 0.0040816 k( 81) = ( 0.0101010 0.0101010 0.0000000), wk = 0.0040816 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 84) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0040816 k( 85) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0040816 k( 86) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0040816 k( 87) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0040816 k( 88) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0040816 k( 89) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0040816 k( 90) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0040816 k( 91) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0040816 k( 92) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0040816 k( 93) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0040816 k( 94) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0040816 k( 95) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0040816 k( 96) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040816 k( 97) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0040816 k( 98) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0040816 k( 99) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0040816 k( 100) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0040816 k( 101) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0040816 k( 102) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0040816 k( 103) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0040816 k( 104) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0040816 k( 105) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0040816 k( 106) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0040816 k( 107) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0040816 k( 108) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0040816 k( 109) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 110) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 111) = ( 0.0172414 -0.0000000 0.5000000), wk = 0.0040816 k( 112) = ( 0.0344828 -0.0000000 0.5000000), wk = 0.0040816 k( 113) = ( 0.0517241 -0.0000000 0.5000000), wk = 0.0040816 k( 114) = ( 0.0689655 -0.0000000 0.5000000), wk = 0.0040816 k( 115) = ( 0.0862069 -0.0000000 0.5000000), wk = 0.0040816 k( 116) = ( 0.1034483 -0.0000000 0.5000000), wk = 0.0040816 k( 117) = ( 0.1206897 -0.0000000 0.5000000), wk = 0.0040816 k( 118) = ( 0.1379310 -0.0000000 0.5000000), wk = 0.0040816 k( 119) = ( 0.1551724 -0.0000000 0.5000000), wk = 0.0040816 k( 120) = ( 0.1724138 0.0000000 0.5000000), wk = 0.0040816 k( 121) = ( 0.1896552 0.0000000 0.5000000), wk = 0.0040816 k( 122) = ( 0.2068966 -0.0000000 0.5000000), wk = 0.0040816 k( 123) = ( 0.2241379 -0.0000000 0.5000000), wk = 0.0040816 k( 124) = ( 0.2413793 -0.0000000 0.5000000), wk = 0.0040816 k( 125) = ( 0.2586207 -0.0000000 0.5000000), wk = 0.0040816 k( 126) = ( 0.2758621 -0.0000000 0.5000000), wk = 0.0040816 k( 127) = ( 0.2931034 -0.0000000 0.5000000), wk = 0.0040816 k( 128) = ( 0.3103448 -0.0000000 0.5000000), wk = 0.0040816 k( 129) = ( 0.3275862 -0.0000000 0.5000000), wk = 0.0040816 k( 130) = ( 0.3448276 0.0000000 0.5000000), wk = 0.0040816 k( 131) = ( 0.3620690 -0.0000000 0.5000000), wk = 0.0040816 k( 132) = ( 0.3793103 0.0000000 0.5000000), wk = 0.0040816 k( 133) = ( 0.3965517 -0.0000000 0.5000000), wk = 0.0040816 k( 134) = ( 0.4137931 -0.0000000 0.5000000), wk = 0.0040816 k( 135) = ( 0.4310345 -0.0000000 0.5000000), wk = 0.0040816 k( 136) = ( 0.4482759 -0.0000000 0.5000000), wk = 0.0040816 k( 137) = ( 0.4655172 -0.0000000 0.5000000), wk = 0.0040816 k( 138) = ( 0.4827586 -0.0000000 0.5000000), wk = 0.0040816 k( 139) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 k( 140) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 k( 141) = ( 0.4901961 0.0196078 0.5000000), wk = 0.0040816 k( 142) = ( 0.4803922 0.0392157 0.5000000), wk = 0.0040816 k( 143) = ( 0.4705882 0.0588235 0.5000000), wk = 0.0040816 k( 144) = ( 0.4607843 0.0784314 0.5000000), wk = 0.0040816 k( 145) = ( 0.4509804 0.0980392 0.5000000), wk = 0.0040816 k( 146) = ( 0.4411765 0.1176471 0.5000000), wk = 0.0040816 k( 147) = ( 0.4313726 0.1372549 0.5000000), wk = 0.0040816 k( 148) = ( 0.4215686 0.1568628 0.5000000), wk = 0.0040816 k( 149) = ( 0.4117647 0.1764706 0.5000000), wk = 0.0040816 k( 150) = ( 0.4019608 0.1960784 0.5000000), wk = 0.0040816 k( 151) = ( 0.3921569 0.2156863 0.5000000), wk = 0.0040816 k( 152) = ( 0.3823529 0.2352941 0.5000000), wk = 0.0040816 k( 153) = ( 0.3725490 0.2549020 0.5000000), wk = 0.0040816 k( 154) = ( 0.3627451 0.2745098 0.5000000), wk = 0.0040816 k( 155) = ( 0.3529412 0.2941177 0.5000000), wk = 0.0040816 k( 156) = ( 0.3431373 0.3137255 0.5000000), wk = 0.0040816 k( 157) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040816 k( 158) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040816 k( 159) = ( 0.3232323 0.3232323 0.5000000), wk = 0.0040816 k( 160) = ( 0.3131313 0.3131313 0.5000000), wk = 0.0040816 k( 161) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0040816 k( 162) = ( 0.2929293 0.2929293 0.5000000), wk = 0.0040816 k( 163) = ( 0.2828283 0.2828283 0.5000000), wk = 0.0040816 k( 164) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0040816 k( 165) = ( 0.2626263 0.2626263 0.5000000), wk = 0.0040816 k( 166) = ( 0.2525252 0.2525252 0.5000000), wk = 0.0040816 k( 167) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0040816 k( 168) = ( 0.2323232 0.2323232 0.5000000), wk = 0.0040816 k( 169) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0040816 k( 170) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0040816 k( 171) = ( 0.2020202 0.2020202 0.5000000), wk = 0.0040816 k( 172) = ( 0.1919192 0.1919192 0.5000000), wk = 0.0040816 k( 173) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0040816 k( 174) = ( 0.1717172 0.1717172 0.5000000), wk = 0.0040816 k( 175) = ( 0.1616162 0.1616162 0.5000000), wk = 0.0040816 k( 176) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0040816 k( 177) = ( 0.1414141 0.1414141 0.5000000), wk = 0.0040816 k( 178) = ( 0.1313131 0.1313131 0.5000000), wk = 0.0040816 k( 179) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0040816 k( 180) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0040816 k( 181) = ( 0.1010101 0.1010101 0.5000000), wk = 0.0040816 k( 182) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0040816 k( 183) = ( 0.0808081 0.0808081 0.5000000), wk = 0.0040816 k( 184) = ( 0.0707071 0.0707071 0.5000000), wk = 0.0040816 k( 185) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0040816 k( 186) = ( 0.0505051 0.0505051 0.5000000), wk = 0.0040816 k( 187) = ( 0.0404040 0.0404040 0.5000000), wk = 0.0040816 k( 188) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0040816 k( 189) = ( 0.0202020 0.0202020 0.5000000), wk = 0.0040816 k( 190) = ( 0.0101010 0.0101010 0.5000000), wk = 0.0040816 k( 191) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040816 k( 192) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040816 k( 193) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0040816 k( 194) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0040816 k( 195) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0040816 k( 196) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0040816 k( 197) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0040816 k( 198) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0040816 k( 199) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0040816 k( 200) = ( 0.5000000 0.0000000 0.3461539), wk = 0.0040816 k( 201) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0040816 k( 202) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0040816 k( 203) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0040816 k( 204) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0040816 k( 205) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0040816 k( 206) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0040816 k( 207) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0040816 k( 208) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0040816 k( 209) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0040816 k( 210) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0040816 k( 211) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0040816 k( 212) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0040816 k( 213) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0040816 k( 214) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0040816 k( 215) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0040816 k( 216) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0040816 k( 217) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0040816 k( 218) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0040816 k( 219) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040816 k( 220) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0040816 k( 221) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0040816 k( 222) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0040816 k( 223) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0040816 k( 224) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0040816 k( 225) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0040816 k( 226) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0040816 k( 227) = ( 0.3333333 0.3333333 0.1538462), wk = 0.0040816 k( 228) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0040816 k( 229) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0040816 k( 230) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0040816 k( 231) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0040816 k( 232) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0040816 k( 233) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0040816 k( 234) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0040816 k( 235) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0040816 k( 236) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0040816 k( 237) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0040816 k( 238) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0040816 k( 239) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0040816 k( 240) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0040816 k( 241) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0040816 k( 242) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0040816 k( 243) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0040816 k( 244) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0040816 k( 245) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0040816 Dense grid: 82303 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 69233 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 252, 60) NL pseudopotentials 0.45 Mb ( 126, 236) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1145) G-vector shells 0.00 Mb ( 588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 252, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.43 Mb ( 236, 2, 60) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./ZrCl3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 6.0 secs Computing kpt #: 4 total cpu time spent up to now is 7.8 secs Computing kpt #: 5 total cpu time spent up to now is 9.6 secs Computing kpt #: 6 total cpu time spent up to now is 11.4 secs Computing kpt #: 7 total cpu time spent up to now is 13.2 secs Computing kpt #: 8 total cpu time spent up to now is 15.0 secs Computing kpt #: 9 total cpu time spent up to now is 16.7 secs Computing kpt #: 10 total cpu time spent up to now is 18.5 secs Computing kpt #: 11 total cpu time spent up to now is 19.9 secs Computing kpt #: 12 total cpu time spent up to now is 21.1 secs Computing kpt #: 13 total cpu time spent up to now is 22.7 secs Computing kpt #: 14 total cpu time spent up to now is 23.9 secs Computing kpt #: 15 total cpu time spent up to now is 25.1 secs Computing kpt #: 16 total cpu time spent up to now is 26.2 secs Computing kpt #: 17 total cpu time spent up to now is 27.4 secs Computing kpt #: 18 total cpu time spent up to now is 28.7 secs Computing kpt #: 19 total cpu time spent up to now is 30.0 secs Computing kpt #: 20 total cpu time spent up to now is 31.5 secs Computing kpt #: 21 total cpu time spent up to now is 34.4 secs Computing kpt #: 22 total cpu time spent up to now is 35.5 secs Computing kpt #: 23 total cpu time spent up to now is 36.8 secs Computing kpt #: 24 total cpu time spent up to now is 38.1 secs Computing kpt #: 25 total cpu time spent up to now is 39.5 secs Computing kpt #: 26 total cpu time spent up to now is 40.9 secs Computing kpt #: 27 total cpu time spent up to now is 42.1 secs Computing kpt #: 28 total cpu time spent up to now is 43.3 secs Computing kpt #: 29 total cpu time spent up to now is 44.5 secs Computing kpt #: 30 total cpu time spent up to now is 45.8 secs Computing kpt #: 31 total cpu time spent up to now is 47.1 secs Computing kpt #: 32 total cpu time spent up to now is 48.5 secs Computing kpt #: 33 total cpu time spent up to now is 49.7 secs Computing kpt #: 34 total cpu time spent up to now is 51.1 secs Computing kpt #: 35 total cpu time spent up to now is 52.4 secs Computing kpt #: 36 total cpu time spent up to now is 53.8 secs Computing kpt #: 37 total cpu time spent up to now is 55.2 secs Computing kpt #: 38 total cpu time spent up to now is 56.5 secs Computing kpt #: 39 total cpu time spent up to now is 57.9 secs Computing kpt #: 40 total cpu time spent up to now is 59.3 secs Computing kpt #: 41 total cpu time spent up to now is 60.7 secs Computing kpt #: 42 total cpu time spent up to now is 62.4 secs Computing kpt #: 43 total cpu time spent up to now is 64.1 secs Computing kpt #: 44 total cpu time spent up to now is 65.6 secs Computing kpt #: 45 total cpu time spent up to now is 67.3 secs Computing kpt #: 46 total cpu time spent up to now is 69.2 secs Computing kpt #: 47 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.8 secs Computing kpt #: 48 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.4 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 77.2 secs Computing kpt #: 50 total cpu time spent up to now is 79.7 secs Computing kpt #: 51 total cpu time spent up to now is 82.2 secs Computing kpt #: 52 total cpu time spent up to now is 83.3 secs Computing kpt #: 53 total cpu time spent up to now is 85.1 secs Computing kpt #: 54 total cpu time spent up to now is 86.9 secs Computing kpt #: 55 total cpu time spent up to now is 88.3 secs Computing kpt #: 56 total cpu time spent up to now is 89.7 secs Computing kpt #: 57 total cpu time spent up to now is 91.2 secs Computing kpt #: 58 total cpu time spent up to now is 92.6 secs Computing kpt #: 59 total cpu time spent up to now is 94.0 secs Computing kpt #: 60 total cpu time spent up to now is 95.2 secs Computing kpt #: 61 total cpu time spent up to now is 96.6 secs Computing kpt #: 62 total cpu time spent up to now is 98.0 secs Computing kpt #: 63 total cpu time spent up to now is 99.3 secs Computing kpt #: 64 total cpu time spent up to now is 100.8 secs Computing kpt #: 65 total cpu time spent up to now is 102.2 secs Computing kpt #: 66 total cpu time spent up to now is 103.8 secs Computing kpt #: 67 total cpu time spent up to now is 105.0 secs Computing kpt #: 68 total cpu time spent up to now is 106.7 secs Computing kpt #: 69 total cpu time spent up to now is 107.9 secs Computing kpt #: 70 total cpu time spent up to now is 109.6 secs Computing kpt #: 71 total cpu time spent up to now is 111.4 secs Computing kpt #: 72 total cpu time spent up to now is 112.6 secs Computing kpt #: 73 total cpu time spent up to now is 114.5 secs Computing kpt #: 74 total cpu time spent up to now is 116.3 secs Computing kpt #: 75 total cpu time spent up to now is 118.1 secs Computing kpt #: 76 total cpu time spent up to now is 119.8 secs Computing kpt #: 77 total cpu time spent up to now is 121.9 secs Computing kpt #: 78 total cpu time spent up to now is 124.1 secs Computing kpt #: 79 total cpu time spent up to now is 125.9 secs Computing kpt #: 80 total cpu time spent up to now is 127.8 secs Computing kpt #: 81 total cpu time spent up to now is 129.1 secs Computing kpt #: 82 total cpu time spent up to now is 131.0 secs Computing kpt #: 83 total cpu time spent up to now is 132.8 secs Computing kpt #: 84 total cpu time spent up to now is 134.6 secs Computing kpt #: 85 total cpu time spent up to now is 136.4 secs Computing kpt #: 86 total cpu time spent up to now is 138.5 secs Computing kpt #: 87 total cpu time spent up to now is 141.1 secs Computing kpt #: 88 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.7 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 146.4 secs Computing kpt #: 90 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.0 secs Computing kpt #: 91 total cpu time spent up to now is 151.7 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 154.4 secs Computing kpt #: 93 total cpu time spent up to now is 155.4 secs Computing kpt #: 94 total cpu time spent up to now is 156.4 secs Computing kpt #: 95 total cpu time spent up to now is 157.5 secs Computing kpt #: 96 total cpu time spent up to now is 158.4 secs Computing kpt #: 97 total cpu time spent up to now is 159.4 secs Computing kpt #: 98 total cpu time spent up to now is 160.2 secs Computing kpt #: 99 total cpu time spent up to now is 161.1 secs Computing kpt #: 100 total cpu time spent up to now is 161.9 secs Computing kpt #: 101 total cpu time spent up to now is 162.7 secs Computing kpt #: 102 total cpu time spent up to now is 163.5 secs Computing kpt #: 103 total cpu time spent up to now is 164.3 secs Computing kpt #: 104 total cpu time spent up to now is 165.1 secs Computing kpt #: 105 total cpu time spent up to now is 165.9 secs Computing kpt #: 106 total cpu time spent up to now is 166.7 secs Computing kpt #: 107 total cpu time spent up to now is 167.5 secs Computing kpt #: 108 total cpu time spent up to now is 168.3 secs Computing kpt #: 109 total cpu time spent up to now is 169.2 secs Computing kpt #: 110 total cpu time spent up to now is 170.0 secs Computing kpt #: 111 total cpu time spent up to now is 170.8 secs Computing kpt #: 112 total cpu time spent up to now is 171.6 secs Computing kpt #: 113 total cpu time spent up to now is 172.4 secs Computing kpt #: 114 total cpu time spent up to now is 173.2 secs Computing kpt #: 115 total cpu time spent up to now is 174.0 secs Computing kpt #: 116 total cpu time spent up to now is 174.9 secs Computing kpt #: 117 total cpu time spent up to now is 175.7 secs Computing kpt #: 118 total cpu time spent up to now is 176.5 secs Computing kpt #: 119 total cpu time spent up to now is 177.3 secs Computing kpt #: 120 total cpu time spent up to now is 178.1 secs Computing kpt #: 121 total cpu time spent up to now is 179.0 secs Computing kpt #: 122 total cpu time spent up to now is 179.8 secs Computing kpt #: 123 total cpu time spent up to now is 180.9 secs Computing kpt #: 124 total cpu time spent up to now is 181.9 secs Computing kpt #: 125 total cpu time spent up to now is 182.8 secs Computing kpt #: 126 total cpu time spent up to now is 183.6 secs Computing kpt #: 127 total cpu time spent up to now is 184.5 secs Computing kpt #: 128 total cpu time spent up to now is 185.4 secs Computing kpt #: 129 total cpu time spent up to now is 186.2 secs Computing kpt #: 130 total cpu time spent up to now is 187.1 secs Computing kpt #: 131 total cpu time spent up to now is 187.9 secs Computing kpt #: 132 total cpu time spent up to now is 188.8 secs Computing kpt #: 133 total cpu time spent up to now is 189.6 secs Computing kpt #: 134 total cpu time spent up to now is 190.4 secs Computing kpt #: 135 total cpu time spent up to now is 191.3 secs Computing kpt #: 136 total cpu time spent up to now is 192.1 secs Computing kpt #: 137 total cpu time spent up to now is 192.9 secs Computing kpt #: 138 total cpu time spent up to now is 193.8 secs Computing kpt #: 139 total cpu time spent up to now is 194.6 secs Computing kpt #: 140 total cpu time spent up to now is 195.6 secs Computing kpt #: 141 total cpu time spent up to now is 196.4 secs Computing kpt #: 142 total cpu time spent up to now is 197.3 secs Computing kpt #: 143 total cpu time spent up to now is 198.1 secs Computing kpt #: 144 total cpu time spent up to now is 198.9 secs Computing kpt #: 145 total cpu time spent up to now is 199.8 secs Computing kpt #: 146 total cpu time spent up to now is 200.6 secs Computing kpt #: 147 total cpu time spent up to now is 201.4 secs Computing kpt #: 148 total cpu time spent up to now is 202.3 secs Computing kpt #: 149 total cpu time spent up to now is 203.1 secs Computing kpt #: 150 total cpu time spent up to now is 203.9 secs Computing kpt #: 151 total cpu time spent up to now is 204.8 secs Computing kpt #: 152 total cpu time spent up to now is 205.6 secs Computing kpt #: 153 total cpu time spent up to now is 206.4 secs Computing kpt #: 154 total cpu time spent up to now is 207.2 secs Computing kpt #: 155 total cpu time spent up to now is 208.1 secs Computing kpt #: 156 total cpu time spent up to now is 208.9 secs Computing kpt #: 157 total cpu time spent up to now is 209.7 secs Computing kpt #: 158 total cpu time spent up to now is 210.6 secs Computing kpt #: 159 total cpu time spent up to now is 211.4 secs Computing kpt #: 160 total cpu time spent up to now is 212.2 secs Computing kpt #: 161 total cpu time spent up to now is 213.1 secs Computing kpt #: 162 total cpu time spent up to now is 213.9 secs Computing kpt #: 163 total cpu time spent up to now is 214.7 secs Computing kpt #: 164 total cpu time spent up to now is 215.6 secs Computing kpt #: 165 total cpu time spent up to now is 216.4 secs Computing kpt #: 166 total cpu time spent up to now is 217.2 secs Computing kpt #: 167 total cpu time spent up to now is 218.1 secs Computing kpt #: 168 total cpu time spent up to now is 218.9 secs Computing kpt #: 169 total cpu time spent up to now is 219.8 secs Computing kpt #: 170 total cpu time spent up to now is 220.6 secs Computing kpt #: 171 total cpu time spent up to now is 221.4 secs Computing kpt #: 172 total cpu time spent up to now is 222.3 secs Computing kpt #: 173 total cpu time spent up to now is 223.1 secs Computing kpt #: 174 total cpu time spent up to now is 224.0 secs Computing kpt #: 175 total cpu time spent up to now is 224.8 secs Computing kpt #: 176 total cpu time spent up to now is 225.6 secs Computing kpt #: 177 total cpu time spent up to now is 226.5 secs Computing kpt #: 178 total cpu time spent up to now is 227.3 secs Computing kpt #: 179 total cpu time spent up to now is 228.1 secs Computing kpt #: 180 total cpu time spent up to now is 229.0 secs Computing kpt #: 181 total cpu time spent up to now is 229.8 secs Computing kpt #: 182 total cpu time spent up to now is 230.6 secs Computing kpt #: 183 total cpu time spent up to now is 231.4 secs Computing kpt #: 184 total cpu time spent up to now is 232.2 secs Computing kpt #: 185 total cpu time spent up to now is 233.1 secs Computing kpt #: 186 total cpu time spent up to now is 233.9 secs Computing kpt #: 187 total cpu time spent up to now is 234.7 secs Computing kpt #: 188 total cpu time spent up to now is 235.5 secs Computing kpt #: 189 total cpu time spent up to now is 236.3 secs Computing kpt #: 190 total cpu time spent up to now is 237.1 secs Computing kpt #: 191 total cpu time spent up to now is 237.9 secs Computing kpt #: 192 total cpu time spent up to now is 238.8 secs Computing kpt #: 193 total cpu time spent up to now is 239.6 secs Computing kpt #: 194 total cpu time spent up to now is 240.5 secs Computing kpt #: 195 total cpu time spent up to now is 241.3 secs Computing kpt #: 196 total cpu time spent up to now is 242.1 secs Computing kpt #: 197 total cpu time spent up to now is 243.0 secs Computing kpt #: 198 total cpu time spent up to now is 243.8 secs Computing kpt #: 199 total cpu time spent up to now is 244.7 secs Computing kpt #: 200 total cpu time spent up to now is 245.5 secs Computing kpt #: 201 total cpu time spent up to now is 246.5 secs Computing kpt #: 202 total cpu time spent up to now is 247.6 secs Computing kpt #: 203 total cpu time spent up to now is 248.6 secs Computing kpt #: 204 total cpu time spent up to now is 249.8 secs Computing kpt #: 205 total cpu time spent up to now is 251.0 secs Computing kpt #: 206 total cpu time spent up to now is 252.1 secs Computing kpt #: 207 total cpu time spent up to now is 253.8 secs Computing kpt #: 208 total cpu time spent up to now is 255.3 secs Computing kpt #: 209 total cpu time spent up to now is 256.8 secs Computing kpt #: 210 total cpu time spent up to now is 258.3 secs Computing kpt #: 211 total cpu time spent up to now is 259.9 secs Computing kpt #: 212 total cpu time spent up to now is 261.4 secs Computing kpt #: 213 total cpu time spent up to now is 262.9 secs Computing kpt #: 214 total cpu time spent up to now is 264.3 secs Computing kpt #: 215 total cpu time spent up to now is 265.8 secs Computing kpt #: 216 total cpu time spent up to now is 267.2 secs Computing kpt #: 217 total cpu time spent up to now is 268.5 secs Computing kpt #: 218 total cpu time spent up to now is 269.9 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 272.5 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 275.3 secs Computing kpt #: 221 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 277.9 secs Computing kpt #: 222 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 280.6 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 283.2 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 285.8 secs Computing kpt #: 225 total cpu time spent up to now is 287.7 secs Computing kpt #: 226 total cpu time spent up to now is 289.1 secs Computing kpt #: 227 total cpu time spent up to now is 290.3 secs Computing kpt #: 228 total cpu time spent up to now is 291.5 secs Computing kpt #: 229 total cpu time spent up to now is 293.6 secs Computing kpt #: 230 total cpu time spent up to now is 295.3 secs Computing kpt #: 231 total cpu time spent up to now is 298.7 secs Computing kpt #: 232 total cpu time spent up to now is 299.8 secs Computing kpt #: 233 total cpu time spent up to now is 300.9 secs Computing kpt #: 234 total cpu time spent up to now is 301.9 secs Computing kpt #: 235 total cpu time spent up to now is 302.9 secs Computing kpt #: 236 total cpu time spent up to now is 303.8 secs Computing kpt #: 237 total cpu time spent up to now is 304.6 secs Computing kpt #: 238 total cpu time spent up to now is 305.4 secs Computing kpt #: 239 total cpu time spent up to now is 306.3 secs Computing kpt #: 240 total cpu time spent up to now is 307.1 secs Computing kpt #: 241 total cpu time spent up to now is 307.9 secs Computing kpt #: 242 total cpu time spent up to now is 308.7 secs Computing kpt #: 243 total cpu time spent up to now is 309.6 secs Computing kpt #: 244 total cpu time spent up to now is 310.4 secs Computing kpt #: 245 total cpu time spent up to now is 311.2 secs ethr = 2.00E-08, avg # of iterations = 38.0 total cpu time spent up to now is 311.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8721 PWs) bands (ev): -12.4227 -12.4227 -11.8493 -11.8493 -11.8492 -11.8492 -11.7632 -11.7632 -11.6476 -11.6476 -11.6308 -11.6308 -2.0249 -2.0249 -1.8322 -1.8322 -1.5750 -1.5750 -1.5335 -1.5335 -0.7366 -0.7366 -0.7316 -0.7316 -0.3581 -0.3581 -0.3090 -0.3090 -0.2667 -0.2667 -0.0860 -0.0860 -0.0095 -0.0095 0.0149 0.0149 0.1544 0.1544 0.2062 0.2062 0.6554 0.6554 0.9267 0.9267 1.1223 1.1223 1.1888 1.1888 3.3942 3.3942 5.4678 5.4678 5.5388 5.5388 5.6206 5.6206 5.6532 5.6532 7.0833 7.0833 k = 0.0172 0.0100-0.0000 ( 8701 PWs) bands (ev): -12.4223 -12.4223 -11.8495 -11.8495 -11.8493 -11.8493 -11.7628 -11.7628 -11.6479 -11.6479 -11.6311 -11.6311 -2.0246 -2.0246 -1.8314 -1.8314 -1.5745 -1.5745 -1.5330 -1.5330 -0.7364 -0.7364 -0.7313 -0.7313 -0.3591 -0.3591 -0.3092 -0.3092 -0.2668 -0.2668 -0.0863 -0.0863 -0.0102 -0.0102 0.0140 0.0140 0.1553 0.1553 0.2071 0.2071 0.6568 0.6568 0.9261 0.9261 1.1207 1.1207 1.1870 1.1870 3.3939 3.3939 5.4673 5.4673 5.5382 5.5382 5.6205 5.6205 5.6531 5.6531 7.0840 7.0840 k = 0.0345 0.0199-0.0000 ( 8705 PWs) bands (ev): -12.4211 -12.4211 -11.8501 -11.8501 -11.8495 -11.8495 -11.7617 -11.7617 -11.6488 -11.6488 -11.6320 -11.6320 -2.0238 -2.0238 -1.8292 -1.8292 -1.5732 -1.5732 -1.5313 -1.5313 -0.7359 -0.7359 -0.7304 -0.7304 -0.3621 -0.3621 -0.3099 -0.3099 -0.2668 -0.2668 -0.0870 -0.0870 -0.0124 -0.0124 0.0117 0.0117 0.1577 0.1577 0.2099 0.2099 0.6610 0.6610 0.9242 0.9242 1.1156 1.1156 1.1817 1.1817 3.3932 3.3932 5.4657 5.4657 5.5366 5.5366 5.6202 5.6202 5.6528 5.6528 7.0861 7.0861 k = 0.0517 0.0299-0.0000 ( 8693 PWs) bands (ev): -12.4191 -12.4191 -11.8512 -11.8512 -11.8499 -11.8499 -11.7599 -11.7599 -11.6503 -11.6503 -11.6335 -11.6335 -2.0224 -2.0224 -1.8256 -1.8256 -1.5713 -1.5713 -1.5281 -1.5281 -0.7354 -0.7354 -0.7285 -0.7285 -0.3672 -0.3672 -0.3117 -0.3117 -0.2662 -0.2662 -0.0880 -0.0880 -0.0162 -0.0162 0.0083 0.0083 0.1605 0.1605 0.2154 0.2154 0.6679 0.6679 0.9211 0.9211 1.1066 1.1066 1.1740 1.1740 3.3918 3.3918 5.4629 5.4629 5.5340 5.5340 5.6196 5.6196 5.6524 5.6524 7.0891 7.0892 k = 0.0690 0.0398-0.0000 ( 8681 PWs) bands (ev): -12.4164 -12.4164 -11.8525 -11.8525 -11.8503 -11.8503 -11.7575 -11.7575 -11.6526 -11.6526 -11.6353 -11.6353 -2.0205 -2.0205 -1.8205 -1.8205 -1.5695 -1.5695 -1.5229 -1.5229 -0.7351 -0.7351 -0.7254 -0.7254 -0.3744 -0.3744 -0.3151 -0.3151 -0.2644 -0.2644 -0.0894 -0.0894 -0.0215 -0.0215 0.0043 0.0043 0.1624 0.1624 0.2242 0.2242 0.6774 0.6774 0.9165 0.9165 1.0928 1.0928 1.1648 1.1648 3.3900 3.3900 5.4590 5.4590 5.5305 5.5305 5.6188 5.6188 5.6519 5.6519 7.0927 7.0927 k = 0.0862 0.0498-0.0000 ( 8675 PWs) bands (ev): -12.4129 -12.4129 -11.8540 -11.8540 -11.8509 -11.8509 -11.7545 -11.7545 -11.6555 -11.6555 -11.6376 -11.6376 -2.0182 -2.0182 -1.8141 -1.8141 -1.5680 -1.5680 -1.5151 -1.5151 -0.7349 -0.7349 -0.7212 -0.7212 -0.3836 -0.3836 -0.3203 -0.3203 -0.2613 -0.2613 -0.0912 -0.0912 -0.0283 -0.0283 0.0005 0.0005 0.1627 0.1627 0.2365 0.2365 0.6890 0.6890 0.9105 0.9105 1.0739 1.0739 1.1553 1.1553 3.3875 3.3875 5.4536 5.4536 5.5263 5.5263 5.6178 5.6178 5.6511 5.6511 7.0965 7.0965 k = 0.1034 0.0597-0.0000 ( 8665 PWs) bands (ev): -12.4086 -12.4086 -11.8558 -11.8558 -11.8516 -11.8516 -11.7511 -11.7511 -11.6593 -11.6593 -11.6402 -11.6402 -2.0154 -2.0154 -1.8062 -1.8062 -1.5669 -1.5669 -1.5045 -1.5045 -0.7349 -0.7349 -0.7160 -0.7160 -0.3949 -0.3949 -0.3272 -0.3272 -0.2572 -0.2572 -0.0939 -0.0939 -0.0358 -0.0358 -0.0026 -0.0026 0.1610 0.1610 0.2520 0.2520 0.7024 0.7024 0.9026 0.9026 1.0501 1.0501 1.1462 1.1462 3.3844 3.3844 5.4468 5.4468 5.5216 5.5216 5.6166 5.6166 5.6502 5.6502 7.1004 7.1004 k = 0.1207 0.0697-0.0000 ( 8669 PWs) bands (ev): -12.4037 -12.4037 -11.8576 -11.8576 -11.8524 -11.8524 -11.7474 -11.7474 -11.6640 -11.6640 -11.6430 -11.6430 -2.0122 -2.0122 -1.7971 -1.7971 -1.5662 -1.5662 -1.4913 -1.4913 -0.7348 -0.7348 -0.7097 -0.7097 -0.4080 -0.4080 -0.3351 -0.3351 -0.2528 -0.2528 -0.0989 -0.0989 -0.0430 -0.0430 -0.0043 -0.0043 0.1571 0.1571 0.2703 0.2703 0.7172 0.7172 0.8922 0.8922 1.0228 1.0228 1.1375 1.1375 3.3808 3.3808 5.4384 5.4384 5.5165 5.5165 5.6151 5.6151 5.6492 5.6492 7.1043 7.1043 k = 0.1379 0.0796-0.0000 ( 8681 PWs) bands (ev): -12.3980 -12.3980 -11.8594 -11.8594 -11.8533 -11.8533 -11.7434 -11.7434 -11.6694 -11.6694 -11.6459 -11.6459 -2.0087 -2.0087 -1.7866 -1.7866 -1.5656 -1.5656 -1.4755 -1.4755 -0.7348 -0.7348 -0.7025 -0.7025 -0.4227 -0.4227 -0.3440 -0.3440 -0.2488 -0.2488 -0.1077 -0.1077 -0.0487 -0.0487 -0.0035 -0.0035 0.1513 0.1513 0.2907 0.2907 0.7328 0.7328 0.8782 0.8782 0.9941 0.9941 1.1292 1.1292 3.3764 3.3764 5.4283 5.4283 5.5112 5.5112 5.6135 5.6135 5.6480 5.6480 7.1083 7.1083 k = 0.1552 0.0896-0.0000 ( 8667 PWs) bands (ev): -12.3917 -12.3917 -11.8611 -11.8611 -11.8542 -11.8542 -11.7393 -11.7393 -11.6758 -11.6758 -11.6489 -11.6489 -2.0049 -2.0049 -1.7750 -1.7750 -1.5646 -1.5646 -1.4574 -1.4574 -0.7347 -0.7347 -0.6944 -0.6944 -0.4386 -0.4386 -0.3533 -0.3533 -0.2456 -0.2456 -0.1206 -0.1206 -0.0534 -0.0534 0.0008 0.0008 0.1436 0.1436 0.3127 0.3127 0.7481 0.7481 0.8590 0.8590 0.9670 0.9670 1.1215 1.1215 3.3715 3.3715 5.4165 5.4165 5.5060 5.5060 5.6118 5.6118 5.6467 5.6467 7.1125 7.1125 k = 0.1724 0.0995-0.0000 ( 8671 PWs) bands (ev): -12.3848 -12.3848 -11.8628 -11.8628 -11.8552 -11.8552 -11.7351 -11.7351 -11.6828 -11.6828 -11.6520 -11.6520 -2.0011 -2.0011 -1.7622 -1.7622 -1.5631 -1.5631 -1.4370 -1.4370 -0.7345 -0.7345 -0.6854 -0.6854 -0.4556 -0.4556 -0.3631 -0.3631 -0.2435 -0.2435 -0.1372 -0.1372 -0.0583 -0.0583 0.0096 0.0096 0.1339 0.1339 0.3357 0.3357 0.7608 0.7608 0.8346 0.8346 0.9442 0.9442 1.1145 1.1145 3.3659 3.3659 5.4029 5.4029 5.5008 5.5008 5.6098 5.6098 5.6452 5.6452 7.1168 7.1168 k = 0.1897 0.1095-0.0000 ( 8671 PWs) bands (ev): -12.3772 -12.3772 -11.8644 -11.8644 -11.8563 -11.8563 -11.7308 -11.7308 -11.6906 -11.6906 -11.6551 -11.6551 -1.9972 -1.9972 -1.7483 -1.7483 -1.5607 -1.5607 -1.4147 -1.4147 -0.7342 -0.7342 -0.6756 -0.6756 -0.4731 -0.4731 -0.3731 -0.3731 -0.2428 -0.2428 -0.1563 -0.1563 -0.0641 -0.0641 0.0225 0.0225 0.1223 0.1223 0.3592 0.3592 0.7623 0.7623 0.8130 0.8130 0.9269 0.9269 1.1085 1.1085 3.3596 3.3596 5.3878 5.3878 5.4957 5.4957 5.6078 5.6078 5.6436 5.6436 7.1212 7.1212 k = 0.2069 0.1195-0.0000 ( 8669 PWs) bands (ev): -12.3692 -12.3692 -11.8659 -11.8659 -11.8574 -11.8574 -11.7267 -11.7267 -11.6991 -11.6991 -11.6582 -11.6582 -1.9934 -1.9934 -1.7335 -1.7335 -1.5573 -1.5573 -1.3905 -1.3905 -0.7338 -0.7338 -0.6650 -0.6650 -0.4911 -0.4911 -0.3833 -0.3833 -0.2438 -0.2438 -0.1768 -0.1768 -0.0712 -0.0712 0.0389 0.0389 0.1088 0.1088 0.3824 0.3824 0.7370 0.7370 0.8111 0.8111 0.9143 0.9143 1.1037 1.1037 3.3528 3.3528 5.3713 5.3713 5.4908 5.4908 5.6056 5.6056 5.6419 5.6419 7.1256 7.1256 k = 0.2241 0.1294-0.0000 ( 8673 PWs) bands (ev): -12.3607 -12.3607 -11.8671 -11.8671 -11.8585 -11.8585 -11.7227 -11.7227 -11.7080 -11.7080 -11.6614 -11.6614 -1.9899 -1.9899 -1.7177 -1.7177 -1.5526 -1.5526 -1.3646 -1.3646 -0.7332 -0.7332 -0.6536 -0.6536 -0.5092 -0.5092 -0.3934 -0.3934 -0.2476 -0.2476 -0.1968 -0.1968 -0.0793 -0.0793 0.0576 0.0576 0.0935 0.0935 0.4043 0.4043 0.6976 0.6976 0.8182 0.8182 0.9054 0.9054 1.1007 1.1007 3.3455 3.3455 5.3535 5.3535 5.4861 5.4861 5.6034 5.6034 5.6400 5.6400 7.1301 7.1301 k = 0.2414 0.1394-0.0000 ( 8689 PWs) bands (ev): -12.3518 -12.3518 -11.8683 -11.8683 -11.8596 -11.8596 -11.7202 -11.7202 -11.7161 -11.7161 -11.6644 -11.6644 -1.9866 -1.9866 -1.7013 -1.7013 -1.5464 -1.5464 -1.3372 -1.3372 -0.7323 -0.7323 -0.6416 -0.6416 -0.5271 -0.5271 -0.4035 -0.4035 -0.2571 -0.2571 -0.2130 -0.2130 -0.0885 -0.0885 0.0724 0.0724 0.0819 0.0819 0.4227 0.4227 0.6566 0.6566 0.8243 0.8243 0.8997 0.8997 1.0999 1.0999 3.3377 3.3377 5.3348 5.3348 5.4815 5.4815 5.6010 5.6010 5.6382 5.6382 7.1345 7.1345 k = 0.2586 0.1493-0.0000 ( 8677 PWs) bands (ev): -12.3425 -12.3425 -11.8692 -11.8692 -11.8606 -11.8606 -11.7280 -11.7280 -11.7147 -11.7147 -11.6673 -11.6673 -1.9838 -1.9838 -1.6842 -1.6842 -1.5387 -1.5387 -1.3085 -1.3085 -0.7311 -0.7311 -0.6289 -0.6289 -0.5447 -0.5447 -0.4134 -0.4134 -0.2746 -0.2746 -0.2226 -0.2226 -0.0985 -0.0985 0.0559 0.0559 0.1006 0.1006 0.4335 0.4335 0.6210 0.6210 0.8273 0.8273 0.8965 0.8965 1.1016 1.1016 3.3296 3.3296 5.3153 5.3153 5.4772 5.4772 5.5987 5.5987 5.6362 5.6362 7.1387 7.1387 k = 0.2759 0.1593-0.0000 ( 8667 PWs) bands (ev): -12.3330 -12.3330 -11.8699 -11.8699 -11.8616 -11.8616 -11.7382 -11.7382 -11.7117 -11.7117 -11.6699 -11.6699 -1.9814 -1.9814 -1.6667 -1.6667 -1.5294 -1.5294 -1.2787 -1.2787 -0.7296 -0.7296 -0.6156 -0.6156 -0.5618 -0.5618 -0.4230 -0.4230 -0.2980 -0.2980 -0.2274 -0.2274 -0.1094 -0.1094 0.0352 0.0352 0.1217 0.1217 0.4301 0.4301 0.5990 0.5990 0.8268 0.8268 0.8952 0.8952 1.1058 1.1058 3.3212 3.3212 5.2954 5.2954 5.4730 5.4730 5.5963 5.5963 5.6342 5.6342 7.1429 7.1429 k = 0.2931 0.1692-0.0000 ( 8664 PWs) bands (ev): -12.3234 -12.3234 -11.8705 -11.8705 -11.8626 -11.8626 -11.7486 -11.7486 -11.7092 -11.7092 -11.6721 -11.6721 -1.9795 -1.9795 -1.6489 -1.6489 -1.5186 -1.5186 -1.2481 -1.2481 -0.7276 -0.7276 -0.6020 -0.6020 -0.5782 -0.5782 -0.4322 -0.4322 -0.3240 -0.3240 -0.2299 -0.2299 -0.1209 -0.1209 0.0128 0.0128 0.1419 0.1419 0.4087 0.4087 0.5953 0.5953 0.8239 0.8239 0.8944 0.8944 1.1125 1.1125 3.3126 3.3126 5.2752 5.2752 5.4690 5.4690 5.5940 5.5940 5.6323 5.6323 7.1468 7.1468 k = 0.3103 0.1792-0.0000 ( 8652 PWs) bands (ev): -12.3136 -12.3136 -11.8710 -11.8710 -11.8634 -11.8634 -11.7592 -11.7592 -11.7073 -11.7073 -11.6737 -11.6737 -1.9781 -1.9781 -1.6311 -1.6311 -1.5065 -1.5065 -1.2168 -1.2168 -0.7251 -0.7251 -0.5953 -0.5953 -0.5865 -0.5865 -0.4409 -0.4409 -0.3512 -0.3512 -0.2313 -0.2313 -0.1332 -0.1332 -0.0110 -0.0110 0.1597 0.1597 0.3757 0.3757 0.6052 0.6052 0.8195 0.8195 0.8934 0.8934 1.1212 1.1212 3.3040 3.3040 5.2552 5.2552 5.4652 5.4652 5.5917 5.5917 5.6303 5.6303 7.1506 7.1506 k = 0.3276 0.1891-0.0000 ( 8662 PWs) bands (ev): -12.3040 -12.3040 -11.8712 -11.8712 -11.8640 -11.8640 -11.7699 -11.7699 -11.7062 -11.7062 -11.6746 -11.6746 -1.9772 -1.9772 -1.6134 -1.6134 -1.4932 -1.4932 -1.1853 -1.1853 -0.7221 -0.7221 -0.6093 -0.6093 -0.5728 -0.5728 -0.4493 -0.4493 -0.3787 -0.3787 -0.2321 -0.2321 -0.1460 -0.1460 -0.0358 -0.0358 0.1725 0.1725 0.3405 0.3405 0.6217 0.6217 0.8145 0.8145 0.8918 0.8918 1.1313 1.1313 3.2955 3.2955 5.2356 5.2356 5.4616 5.4616 5.5895 5.5895 5.6284 5.6284 7.1541 7.1541 k = 0.3448 0.1991-0.0000 ( 8654 PWs) bands (ev): -12.2945 -12.2945 -11.8714 -11.8714 -11.8646 -11.8646 -11.7804 -11.7804 -11.7060 -11.7060 -11.6748 -11.6748 -1.9767 -1.9767 -1.5960 -1.5960 -1.4790 -1.4790 -1.1539 -1.1539 -0.7183 -0.7183 -0.6231 -0.6231 -0.5583 -0.5583 -0.4576 -0.4576 -0.4054 -0.4054 -0.2325 -0.2325 -0.1593 -0.1593 -0.0613 -0.0613 0.1754 0.1754 0.3121 0.3121 0.6407 0.6407 0.8093 0.8093 0.8896 0.8896 1.1423 1.1423 3.2872 3.2872 5.2167 5.2167 5.4583 5.4583 5.5874 5.5874 5.6266 5.6266 7.1573 7.1573 k = 0.3621 0.2090-0.0000 ( 8642 PWs) bands (ev): -12.2853 -12.2853 -11.8714 -11.8714 -11.8649 -11.8649 -11.7907 -11.7907 -11.7065 -11.7065 -11.6745 -11.6745 -1.9766 -1.9766 -1.5794 -1.5794 -1.4643 -1.4643 -1.1231 -1.1231 -0.7138 -0.7138 -0.6359 -0.6359 -0.5437 -0.5437 -0.4669 -0.4669 -0.4299 -0.4299 -0.2323 -0.2323 -0.1730 -0.1730 -0.0870 -0.0870 0.1629 0.1629 0.2983 0.2983 0.6601 0.6601 0.8043 0.8043 0.8870 0.8870 1.1536 1.1536 3.2793 3.2793 5.1989 5.1989 5.4553 5.4553 5.5855 5.5855 5.6248 5.6248 7.1603 7.1603 k = 0.3793 0.2190-0.0000 ( 8646 PWs) bands (ev): -12.2767 -12.2767 -11.8714 -11.8714 -11.8649 -11.8649 -11.8007 -11.8007 -11.7074 -11.7074 -11.6737 -11.6737 -1.9767 -1.9767 -1.5636 -1.5636 -1.4495 -1.4495 -1.0933 -1.0933 -0.7084 -0.7084 -0.6476 -0.6476 -0.5293 -0.5293 -0.4806 -0.4806 -0.4483 -0.4483 -0.2317 -0.2317 -0.1870 -0.1870 -0.1123 -0.1123 0.1369 0.1369 0.2982 0.2982 0.6788 0.6788 0.7996 0.7996 0.8841 0.8841 1.1645 1.1645 3.2719 3.2719 5.1823 5.1823 5.4526 5.4526 5.5837 5.5837 5.6233 5.6233 7.1629 7.1629 k = 0.3966 0.2289-0.0000 ( 8642 PWs) bands (ev): -12.2687 -12.2687 -11.8713 -11.8713 -11.8646 -11.8646 -11.8102 -11.8102 -11.7087 -11.7087 -11.6726 -11.6726 -1.9770 -1.9770 -1.5492 -1.5492 -1.4351 -1.4351 -1.0651 -1.0651 -0.7021 -0.7021 -0.6579 -0.6579 -0.5156 -0.5156 -0.5006 -0.5006 -0.4583 -0.4583 -0.2308 -0.2308 -0.2012 -0.2012 -0.1365 -0.1365 0.1051 0.1051 0.3051 0.3051 0.6961 0.6961 0.7953 0.7953 0.8813 0.8813 1.1748 1.1748 3.2652 3.2652 5.1672 5.1672 5.4501 5.4501 5.5821 5.5821 5.6218 5.6218 7.1652 7.1652 k = 0.4138 0.2389-0.0000 ( 8636 PWs) bands (ev): -12.2615 -12.2615 -11.8711 -11.8711 -11.8640 -11.8640 -11.8190 -11.8190 -11.7100 -11.7100 -11.6715 -11.6715 -1.9774 -1.9774 -1.5362 -1.5362 -1.4216 -1.4216 -1.0392 -1.0392 -0.6950 -0.6950 -0.6664 -0.6664 -0.5244 -0.5244 -0.5019 -0.5019 -0.4631 -0.4631 -0.2294 -0.2294 -0.2155 -0.2155 -0.1587 -0.1587 0.0731 0.0731 0.3141 0.3141 0.7115 0.7115 0.7917 0.7917 0.8786 0.8786 1.1839 1.1839 3.2592 3.2592 5.1541 5.1541 5.4480 5.4480 5.5807 5.5807 5.6206 5.6206 7.1672 7.1672 k = 0.4310 0.2489-0.0000 ( 8656 PWs) bands (ev): -12.2553 -12.2553 -11.8710 -11.8710 -11.8630 -11.8630 -11.8272 -11.8272 -11.7112 -11.7112 -11.6705 -11.6705 -1.9779 -1.9779 -1.5251 -1.5251 -1.4097 -1.4097 -1.0163 -1.0163 -0.6888 -0.6888 -0.6715 -0.6715 -0.5475 -0.5475 -0.4904 -0.4904 -0.4651 -0.4651 -0.2302 -0.2302 -0.2270 -0.2270 -0.1779 -0.1779 0.0440 0.0440 0.3228 0.3228 0.7245 0.7245 0.7886 0.7886 0.8763 0.8763 1.1918 1.1918 3.2541 3.2541 5.1429 5.1429 5.4463 5.4463 5.5795 5.5795 5.6195 5.6195 7.1688 7.1688 k = 0.4483 0.2588-0.0000 ( 8646 PWs) bands (ev): -12.2503 -12.2503 -11.8708 -11.8708 -11.8615 -11.8615 -11.8344 -11.8344 -11.7123 -11.7123 -11.6696 -11.6696 -1.9783 -1.9783 -1.5162 -1.5162 -1.3997 -1.3997 -0.9973 -0.9973 -0.6879 -0.6879 -0.6682 -0.6682 -0.5697 -0.5697 -0.4812 -0.4812 -0.4649 -0.4649 -0.2428 -0.2428 -0.2256 -0.2256 -0.1934 -0.1934 0.0196 0.0196 0.3302 0.3302 0.7350 0.7350 0.7862 0.7862 0.8744 0.8744 1.1981 1.1981 3.2501 3.2501 5.1341 5.1341 5.4450 5.4450 5.5786 5.5786 5.6187 5.6187 7.1700 7.1700 k = 0.4655 0.2688-0.0000 ( 8638 PWs) bands (ev): -12.2466 -12.2466 -11.8707 -11.8707 -11.8594 -11.8594 -11.8407 -11.8407 -11.7131 -11.7131 -11.6690 -11.6690 -1.9786 -1.9786 -1.5096 -1.5096 -1.3922 -1.3922 -0.9830 -0.9830 -0.6909 -0.6909 -0.6579 -0.6579 -0.5906 -0.5906 -0.4755 -0.4755 -0.4625 -0.4625 -0.2538 -0.2538 -0.2238 -0.2238 -0.2048 -0.2048 0.0011 0.0011 0.3358 0.3358 0.7426 0.7426 0.7845 0.7845 0.8730 0.8730 1.2027 1.2027 3.2471 3.2471 5.1276 5.1276 5.4440 5.4440 5.5779 5.5779 5.6181 5.6181 7.1709 7.1709 k = 0.4828 0.2787-0.0000 ( 8634 PWs) bands (ev): -12.2443 -12.2443 -11.8706 -11.8706 -11.8571 -11.8571 -11.8456 -11.8456 -11.7136 -11.7136 -11.6685 -11.6685 -1.9788 -1.9788 -1.5055 -1.5055 -1.3875 -1.3875 -0.9741 -0.9741 -0.6933 -0.6933 -0.6449 -0.6449 -0.6094 -0.6094 -0.4731 -0.4731 -0.4595 -0.4595 -0.2612 -0.2612 -0.2222 -0.2222 -0.2119 -0.2119 -0.0105 -0.0105 0.3393 0.3393 0.7472 0.7472 0.7834 0.7834 0.8721 0.8721 1.2055 1.2055 3.2453 3.2453 5.1237 5.1237 5.4434 5.4434 5.5775 5.5775 5.6177 5.6177 7.1715 7.1715 k = 0.5000 0.2887-0.0000 ( 8610 PWs) bands (ev): -12.2435 -12.2435 -11.8706 -11.8706 -11.8556 -11.8556 -11.8479 -11.8479 -11.7138 -11.7138 -11.6684 -11.6684 -1.9789 -1.9789 -1.5041 -1.5041 -1.3860 -1.3860 -0.9710 -0.9710 -0.6942 -0.6942 -0.6342 -0.6342 -0.6220 -0.6220 -0.4725 -0.4725 -0.4582 -0.4582 -0.2638 -0.2638 -0.2215 -0.2215 -0.2145 -0.2145 -0.0144 -0.0144 0.3405 0.3405 0.7487 0.7487 0.7831 0.7831 0.8718 0.8718 1.2065 1.2065 3.2447 3.2447 5.1224 5.1224 5.4432 5.4432 5.5774 5.5774 5.6176 5.6176 7.1717 7.1717 k = 0.5000 0.2887-0.0000 ( 8610 PWs) bands (ev): -12.2435 -12.2435 -11.8706 -11.8706 -11.8556 -11.8556 -11.8479 -11.8479 -11.7138 -11.7138 -11.6684 -11.6684 -1.9789 -1.9789 -1.5041 -1.5041 -1.3860 -1.3860 -0.9710 -0.9710 -0.6942 -0.6942 -0.6342 -0.6342 -0.6220 -0.6220 -0.4725 -0.4725 -0.4582 -0.4582 -0.2638 -0.2638 -0.2215 -0.2215 -0.2145 -0.2145 -0.0144 -0.0144 0.3405 0.3405 0.7487 0.7487 0.7831 0.7831 0.8718 0.8718 1.2065 1.2065 3.2447 3.2447 5.1224 5.1224 5.4432 5.4432 5.5774 5.5774 5.6176 5.6176 7.1717 7.1717 k = 0.4902 0.3057-0.0000 ( 8632 PWs) bands (ev): -12.2433 -12.2433 -11.8711 -11.8711 -11.8548 -11.8548 -11.8482 -11.8482 -11.7139 -11.7139 -11.6684 -11.6684 -1.9777 -1.9777 -1.5036 -1.5036 -1.3861 -1.3861 -0.9724 -0.9724 -0.6937 -0.6937 -0.6347 -0.6347 -0.6227 -0.6227 -0.4732 -0.4732 -0.4588 -0.4588 -0.2733 -0.2733 -0.2356 -0.2356 -0.1904 -0.1904 -0.0111 -0.0111 0.3399 0.3399 0.7489 0.7489 0.7821 0.7821 0.8706 0.8706 1.2071 1.2071 3.2444 3.2444 5.1228 5.1228 5.4421 5.4421 5.5774 5.5774 5.6176 5.6176 7.1728 7.1728 k = 0.4804 0.3226-0.0000 ( 8636 PWs) bands (ev): -12.2426 -12.2426 -11.8726 -11.8726 -11.8528 -11.8528 -11.8490 -11.8490 -11.7145 -11.7145 -11.6684 -11.6684 -1.9741 -1.9741 -1.5020 -1.5020 -1.3866 -1.3866 -0.9766 -0.9766 -0.6920 -0.6920 -0.6363 -0.6363 -0.6248 -0.6248 -0.4767 -0.4767 -0.4590 -0.4590 -0.2971 -0.2971 -0.2409 -0.2409 -0.1602 -0.1602 -0.0012 -0.0012 0.3383 0.3383 0.7495 0.7495 0.7791 0.7791 0.8669 0.8669 1.2090 1.2090 3.2433 3.2433 5.1241 5.1241 5.4390 5.4390 5.5773 5.5773 5.6176 5.6176 7.1763 7.1763 k = 0.4706 0.3396-0.0000 ( 8644 PWs) bands (ev): -12.2415 -12.2415 -11.8744 -11.8744 -11.8509 -11.8509 -11.8494 -11.8494 -11.7155 -11.7155 -11.6684 -11.6684 -1.9682 -1.9682 -1.4994 -1.4994 -1.3873 -1.3873 -0.9834 -0.9834 -0.6894 -0.6894 -0.6388 -0.6388 -0.6282 -0.6282 -0.4844 -0.4844 -0.4567 -0.4567 -0.3249 -0.3249 -0.2423 -0.2423 -0.1291 -0.1291 0.0145 0.0145 0.3356 0.3356 0.7505 0.7505 0.7739 0.7739 0.8610 0.8610 1.2120 1.2120 3.2416 3.2416 5.1263 5.1263 5.4338 5.4338 5.5772 5.5772 5.6176 5.6176 7.1821 7.1821 k = 0.4608 0.3566-0.0000 ( 8642 PWs) bands (ev): -12.2400 -12.2400 -11.8763 -11.8763 -11.8526 -11.8526 -11.8462 -11.8462 -11.7169 -11.7169 -11.6684 -11.6684 -1.9601 -1.9601 -1.4958 -1.4958 -1.3882 -1.3882 -0.9930 -0.9930 -0.6859 -0.6859 -0.6422 -0.6422 -0.6326 -0.6326 -0.4952 -0.4952 -0.4521 -0.4521 -0.3531 -0.3531 -0.2429 -0.2429 -0.0980 -0.0980 0.0349 0.0349 0.3318 0.3318 0.7518 0.7518 0.7664 0.7664 0.8534 0.8534 1.2160 1.2160 3.2394 3.2394 5.1293 5.1293 5.4266 5.4266 5.5771 5.5771 5.6175 5.6175 7.1901 7.1901 k = 0.4510 0.3736-0.0000 ( 8648 PWs) bands (ev): -12.2381 -12.2381 -11.8782 -11.8782 -11.8549 -11.8549 -11.8424 -11.8424 -11.7190 -11.7190 -11.6682 -11.6682 -1.9500 -1.9500 -1.4914 -1.4914 -1.3890 -1.3890 -1.0052 -1.0052 -0.6817 -0.6817 -0.6464 -0.6464 -0.6376 -0.6376 -0.5078 -0.5078 -0.4460 -0.4460 -0.3806 -0.3806 -0.2433 -0.2433 -0.0671 -0.0671 0.0590 0.0590 0.3271 0.3271 0.7521 0.7521 0.7577 0.7577 0.8447 0.8447 1.2210 1.2210 3.2365 3.2365 5.1332 5.1332 5.4177 5.4177 5.5769 5.5769 5.6175 5.6175 7.2001 7.2001 k = 0.4412 0.3906-0.0000 ( 8660 PWs) bands (ev): -12.2359 -12.2359 -11.8800 -11.8800 -11.8576 -11.8576 -11.8382 -11.8382 -11.7215 -11.7215 -11.6679 -11.6679 -1.9382 -1.9382 -1.4861 -1.4861 -1.3896 -1.3896 -1.0199 -1.0199 -0.6772 -0.6772 -0.6516 -0.6516 -0.6426 -0.6426 -0.5211 -0.5211 -0.4388 -0.4388 -0.4068 -0.4068 -0.2441 -0.2441 -0.0369 -0.0369 0.0859 0.0859 0.3215 0.3215 0.7414 0.7414 0.7573 0.7573 0.8354 0.8354 1.2267 1.2267 3.2332 3.2332 5.1379 5.1379 5.4070 5.4070 5.5767 5.5767 5.6174 5.6174 7.2120 7.2120 k = 0.4314 0.4075-0.0000 ( 8666 PWs) bands (ev): -12.2333 -12.2333 -11.8815 -11.8815 -11.8607 -11.8607 -11.8338 -11.8338 -11.7247 -11.7247 -11.6674 -11.6674 -1.9249 -1.9249 -1.4801 -1.4801 -1.3897 -1.3897 -1.0369 -1.0369 -0.6730 -0.6730 -0.6579 -0.6579 -0.6465 -0.6465 -0.5342 -0.5342 -0.4351 -0.4351 -0.4270 -0.4270 -0.2453 -0.2453 -0.0075 -0.0075 0.1146 0.1146 0.3150 0.3150 0.7248 0.7248 0.7599 0.7599 0.8263 0.8263 1.2329 1.2329 3.2296 3.2296 5.1434 5.1434 5.3950 5.3950 5.5764 5.5764 5.6173 5.6173 7.2256 7.2256 k = 0.4216 0.4245-0.0000 ( 8672 PWs) bands (ev): -12.2306 -12.2306 -11.8830 -11.8830 -11.8639 -11.8639 -11.8292 -11.8292 -11.7285 -11.7285 -11.6667 -11.6667 -1.9106 -1.9106 -1.4736 -1.4736 -1.3889 -1.3889 -1.0561 -1.0561 -0.6710 -0.6710 -0.6646 -0.6646 -0.6480 -0.6480 -0.5468 -0.5468 -0.4561 -0.4561 -0.4201 -0.4201 -0.2472 -0.2472 0.0209 0.0209 0.1445 0.1445 0.3080 0.3080 0.7048 0.7048 0.7632 0.7632 0.8176 0.8176 1.2394 1.2394 3.2257 3.2257 5.1495 5.1495 5.3818 5.3818 5.5762 5.5762 5.6172 5.6172 7.2407 7.2407 k = 0.4118 0.4415-0.0000 ( 8666 PWs) bands (ev): -12.2276 -12.2276 -11.8842 -11.8842 -11.8673 -11.8673 -11.8244 -11.8244 -11.7328 -11.7328 -11.6660 -11.6660 -1.8957 -1.8957 -1.4667 -1.4667 -1.3869 -1.3869 -1.0770 -1.0770 -0.6744 -0.6744 -0.6693 -0.6693 -0.6461 -0.6461 -0.5583 -0.5583 -0.4774 -0.4774 -0.4104 -0.4104 -0.2499 -0.2499 0.0480 0.0480 0.1746 0.1746 0.3007 0.3007 0.6817 0.6817 0.7668 0.7668 0.8097 0.8097 1.2461 1.2461 3.2217 3.2217 5.1564 5.1564 5.3676 5.3676 5.5759 5.5759 5.6171 5.6171 7.2570 7.2570 k = 0.4020 0.4585-0.0000 ( 8662 PWs) bands (ev): -12.2246 -12.2246 -11.8852 -11.8852 -11.8707 -11.8707 -11.8194 -11.8194 -11.7377 -11.7377 -11.6651 -11.6651 -1.8808 -1.8808 -1.4597 -1.4597 -1.3832 -1.3832 -1.0995 -1.0995 -0.6815 -0.6815 -0.6726 -0.6726 -0.6417 -0.6417 -0.5685 -0.5685 -0.4969 -0.4969 -0.3999 -0.3999 -0.2536 -0.2536 0.0737 0.0737 0.2040 0.2040 0.2938 0.2938 0.6560 0.6560 0.7706 0.7706 0.8026 0.8026 1.2526 1.2526 3.2177 3.2177 5.1638 5.1638 5.3528 5.3528 5.5756 5.5756 5.6170 5.6170 7.2743 7.2743 k = 0.3922 0.4755-0.0000 ( 8646 PWs) bands (ev): -12.2216 -12.2216 -11.8861 -11.8861 -11.8740 -11.8740 -11.8143 -11.8143 -11.7429 -11.7429 -11.6643 -11.6643 -1.8665 -1.8665 -1.4527 -1.4527 -1.3774 -1.3774 -1.1231 -1.1231 -0.6886 -0.6886 -0.6765 -0.6765 -0.6363 -0.6363 -0.5772 -0.5772 -0.5143 -0.5143 -0.3889 -0.3889 -0.2584 -0.2584 0.0978 0.0978 0.2299 0.2299 0.2898 0.2898 0.6283 0.6283 0.7746 0.7746 0.7964 0.7964 1.2589 1.2589 3.2138 3.2138 5.1718 5.1718 5.3378 5.3378 5.5753 5.5753 5.6168 5.6168 7.2922 7.2922 k = 0.3824 0.4924-0.0000 ( 8654 PWs) bands (ev): -12.2188 -12.2188 -11.8868 -11.8868 -11.8771 -11.8771 -11.8090 -11.8090 -11.7485 -11.7485 -11.6634 -11.6634 -1.8533 -1.8533 -1.4461 -1.4461 -1.3690 -1.3690 -1.1477 -1.1477 -0.6951 -0.6951 -0.6807 -0.6807 -0.6311 -0.6311 -0.5842 -0.5842 -0.5296 -0.5296 -0.3775 -0.3775 -0.2643 -0.2643 0.1203 0.1203 0.2449 0.2449 0.2958 0.2958 0.5992 0.5992 0.7784 0.7784 0.7912 0.7912 1.2646 1.2646 3.2102 3.2102 5.1800 5.1800 5.3229 5.3229 5.5750 5.5750 5.6166 5.6166 7.3104 7.3104 k = 0.3725 0.5094-0.0000 ( 8654 PWs) bands (ev): -12.2162 -12.2162 -11.8873 -11.8873 -11.8799 -11.8799 -11.8037 -11.8037 -11.7543 -11.7543 -11.6626 -11.6626 -1.8419 -1.8419 -1.4400 -1.4400 -1.3577 -1.3577 -1.1728 -1.1728 -0.7006 -0.7006 -0.6848 -0.6848 -0.6267 -0.6267 -0.5889 -0.5889 -0.5429 -0.5429 -0.3658 -0.3658 -0.2713 -0.2713 0.1408 0.1408 0.2448 0.2448 0.3157 0.3157 0.5696 0.5696 0.7816 0.7816 0.7873 0.7873 1.2696 1.2696 3.2070 3.2070 5.1884 5.1884 5.3086 5.3086 5.5747 5.5747 5.6165 5.6165 7.3285 7.3285 k = 0.3627 0.5264-0.0000 ( 8652 PWs) bands (ev): -12.2139 -12.2139 -11.8877 -11.8877 -11.8823 -11.8823 -11.7983 -11.7983 -11.7601 -11.7601 -11.6620 -11.6620 -1.8327 -1.8327 -1.4347 -1.4347 -1.3433 -1.3433 -1.1980 -1.1980 -0.7047 -0.7047 -0.6889 -0.6889 -0.6238 -0.6238 -0.5909 -0.5909 -0.5541 -0.5541 -0.3539 -0.3539 -0.2795 -0.2795 0.1594 0.1594 0.2378 0.2378 0.3411 0.3411 0.5402 0.5402 0.7819 0.7819 0.7867 0.7867 1.2738 1.2738 3.2044 3.2044 5.1964 5.1964 5.2955 5.2955 5.5745 5.5745 5.6163 5.6163 7.3462 7.3462 k = 0.3529 0.5434-0.0000 ( 8648 PWs) bands (ev): -12.2122 -12.2122 -11.8880 -11.8880 -11.8840 -11.8840 -11.7931 -11.7931 -11.7657 -11.7657 -11.6615 -11.6615 -1.8261 -1.8261 -1.4307 -1.4307 -1.3261 -1.3261 -1.2229 -1.2229 -0.7071 -0.7071 -0.6926 -0.6926 -0.6225 -0.6225 -0.5902 -0.5902 -0.5634 -0.5634 -0.3422 -0.3422 -0.2887 -0.2887 0.1756 0.1756 0.2287 0.2287 0.3661 0.3661 0.5128 0.5128 0.7800 0.7800 0.7886 0.7886 1.2769 1.2769 3.2023 3.2023 5.2035 5.2035 5.2846 5.2846 5.5743 5.5743 5.6162 5.6162 7.3632 7.3632 k = 0.3431 0.5604-0.0000 ( 8652 PWs) bands (ev): -12.2110 -12.2110 -11.8883 -11.8883 -11.8850 -11.8850 -11.7885 -11.7885 -11.7707 -11.7707 -11.6611 -11.6611 -1.8222 -1.8222 -1.4281 -1.4281 -1.3076 -1.3076 -1.2458 -1.2458 -0.7079 -0.7079 -0.6956 -0.6956 -0.6222 -0.6222 -0.5875 -0.5875 -0.5708 -0.5708 -0.3313 -0.3313 -0.2980 -0.2980 0.1887 0.1887 0.2197 0.2197 0.3866 0.3866 0.4907 0.4907 0.7786 0.7786 0.7902 0.7902 1.2789 1.2789 3.2011 3.2011 5.2086 5.2086 5.2771 5.2771 5.5742 5.5742 5.6161 5.6161 7.3790 7.3790 k = 0.3333 0.5774-0.0000 ( 8640 PWs) bands (ev): -12.2106 -12.2106 -11.8884 -11.8884 -11.8853 -11.8853 -11.7863 -11.7863 -11.7730 -11.7730 -11.6610 -11.6610 -1.8209 -1.8209 -1.4272 -1.4272 -1.2959 -1.2959 -1.2588 -1.2588 -0.7078 -0.7078 -0.6971 -0.6971 -0.6222 -0.6222 -0.5853 -0.5853 -0.5744 -0.5744 -0.3254 -0.3254 -0.3034 -0.3034 0.1949 0.1949 0.2148 0.2148 0.3953 0.3953 0.4813 0.4813 0.7781 0.7781 0.7908 0.7908 1.2796 1.2796 3.2006 3.2006 5.2104 5.2104 5.2744 5.2744 5.5741 5.5741 5.6161 5.6161 7.3912 7.3913 k = 0.3333 0.5774-0.0000 ( 8640 PWs) bands (ev): -12.2106 -12.2106 -11.8884 -11.8884 -11.8853 -11.8853 -11.7863 -11.7863 -11.7730 -11.7730 -11.6610 -11.6610 -1.8209 -1.8209 -1.4272 -1.4272 -1.2959 -1.2959 -1.2588 -1.2588 -0.7078 -0.7078 -0.6971 -0.6971 -0.6222 -0.6222 -0.5853 -0.5853 -0.5744 -0.5744 -0.3254 -0.3254 -0.3034 -0.3034 0.1949 0.1949 0.2148 0.2148 0.3953 0.3953 0.4813 0.4813 0.7781 0.7781 0.7908 0.7908 1.2796 1.2796 3.2006 3.2006 5.2104 5.2104 5.2744 5.2744 5.5741 5.5741 5.6161 5.6161 7.3914 7.3959 k = 0.3232 0.5599-0.0000 ( 8640 PWs) bands (ev): -12.2111 -12.2111 -11.8882 -11.8882 -11.8851 -11.8851 -11.7886 -11.7886 -11.7706 -11.7706 -11.6612 -11.6612 -1.8222 -1.8222 -1.4282 -1.4282 -1.3088 -1.3088 -1.2447 -1.2447 -0.7086 -0.7086 -0.6948 -0.6948 -0.6222 -0.6222 -0.5881 -0.5881 -0.5701 -0.5701 -0.3321 -0.3321 -0.2972 -0.2972 0.1893 0.1893 0.2190 0.2190 0.3871 0.3871 0.4905 0.4905 0.7786 0.7786 0.7901 0.7901 1.2788 1.2788 3.2011 3.2011 5.2087 5.2087 5.2771 5.2771 5.5742 5.5742 5.6161 5.6161 7.3793 7.3793 k = 0.3131 0.5424-0.0000 ( 8646 PWs) bands (ev): -12.2125 -12.2125 -11.8874 -11.8874 -11.8844 -11.8844 -11.7930 -11.7930 -11.7656 -11.7656 -11.6616 -11.6616 -1.8257 -1.8257 -1.4314 -1.4314 -1.3309 -1.3309 -1.2196 -1.2196 -0.7108 -0.7108 -0.6881 -0.6881 -0.6224 -0.6224 -0.5925 -0.5925 -0.5605 -0.5605 -0.3452 -0.3452 -0.2857 -0.2857 0.1790 0.1790 0.2245 0.2245 0.3704 0.3704 0.5106 0.5106 0.7799 0.7799 0.7882 0.7882 1.2765 1.2765 3.2026 3.2026 5.2048 5.2048 5.2839 5.2839 5.5743 5.5743 5.6162 5.6162 7.3649 7.3649 k = 0.3030 0.5249-0.0000 ( 8644 PWs) bands (ev): -12.2150 -12.2150 -11.8862 -11.8862 -11.8832 -11.8832 -11.7976 -11.7976 -11.7598 -11.7598 -11.6622 -11.6622 -1.8312 -1.8312 -1.4368 -1.4368 -1.3538 -1.3538 -1.1928 -1.1928 -0.7134 -0.7134 -0.6779 -0.6779 -0.6236 -0.6236 -0.5957 -0.5957 -0.5471 -0.5471 -0.3603 -0.3603 -0.2730 -0.2730 0.1677 0.1677 0.2268 0.2268 0.3541 0.3541 0.5342 0.5342 0.7806 0.7806 0.7863 0.7863 1.2726 1.2726 3.2051 3.2051 5.2006 5.2006 5.2933 5.2933 5.5747 5.5747 5.6165 5.6165 7.3503 7.3503 k = 0.2929 0.5074-0.0000 ( 8644 PWs) bands (ev): -12.2186 -12.2186 -11.8847 -11.8847 -11.8814 -11.8814 -11.8018 -11.8018 -11.7539 -11.7539 -11.6632 -11.6632 -1.8383 -1.8383 -1.4444 -1.4444 -1.3761 -1.3761 -1.1669 -1.1669 -0.7161 -0.7161 -0.6648 -0.6648 -0.6270 -0.6270 -0.5963 -0.5963 -0.5300 -0.5300 -0.3764 -0.3764 -0.2600 -0.2600 0.1561 0.1561 0.2242 0.2242 0.3424 0.3424 0.5586 0.5586 0.7766 0.7766 0.7883 0.7883 1.2669 1.2669 3.2087 3.2087 5.1971 5.1971 5.3041 5.3041 5.5751 5.5751 5.6168 5.6168 7.3357 7.3357 k = 0.2828 0.4899-0.0000 ( 8642 PWs) bands (ev): -12.2232 -12.2232 -11.8834 -11.8834 -11.8789 -11.8789 -11.8053 -11.8053 -11.7478 -11.7478 -11.6645 -11.6645 -1.8465 -1.8465 -1.4542 -1.4542 -1.3975 -1.3975 -1.1435 -1.1435 -0.7186 -0.7186 -0.6492 -0.6492 -0.6324 -0.6324 -0.5937 -0.5937 -0.5087 -0.5087 -0.3934 -0.3934 -0.2470 -0.2470 0.1446 0.1446 0.2163 0.2163 0.3368 0.3368 0.5825 0.5825 0.7694 0.7694 0.7927 0.7927 1.2596 1.2596 3.2133 3.2133 5.1951 5.1951 5.3157 5.3157 5.5757 5.5757 5.6173 5.6173 7.3211 7.3211 k = 0.2727 0.4724-0.0000 ( 8634 PWs) bands (ev): -12.2289 -12.2289 -11.8820 -11.8820 -11.8759 -11.8759 -11.8078 -11.8078 -11.7416 -11.7416 -11.6661 -11.6661 -1.8556 -1.8556 -1.4659 -1.4659 -1.4178 -1.4178 -1.1240 -1.1240 -0.7210 -0.7210 -0.6390 -0.6390 -0.6314 -0.6314 -0.5883 -0.5883 -0.4831 -0.4831 -0.4108 -0.4108 -0.2340 -0.2340 0.1331 0.1331 0.2039 0.2039 0.3371 0.3371 0.6053 0.6053 0.7604 0.7604 0.7984 0.7984 1.2507 1.2507 3.2188 3.2188 5.1948 5.1948 5.3277 5.3277 5.5765 5.5765 5.6180 5.6180 7.3067 7.3067 k = 0.2626 0.4549-0.0000 ( 8650 PWs) bands (ev): -12.2355 -12.2355 -11.8806 -11.8806 -11.8729 -11.8729 -11.8089 -11.8089 -11.7355 -11.7355 -11.6679 -11.6679 -1.8654 -1.8654 -1.4794 -1.4794 -1.4368 -1.4368 -1.1097 -1.1097 -0.7231 -0.7231 -0.6444 -0.6444 -0.6139 -0.6139 -0.5795 -0.5795 -0.4533 -0.4533 -0.4284 -0.4284 -0.2210 -0.2210 0.1218 0.1218 0.1886 0.1886 0.3422 0.3422 0.6263 0.6263 0.7502 0.7502 0.8050 0.8050 1.2401 1.2401 3.2252 3.2252 5.1966 5.1966 5.3398 5.3398 5.5775 5.5775 5.6188 5.6188 7.2924 7.2924 k = 0.2525 0.4374-0.0000 ( 8650 PWs) bands (ev): -12.2430 -12.2430 -11.8792 -11.8792 -11.8702 -11.8702 -11.8083 -11.8083 -11.7294 -11.7294 -11.6701 -11.6701 -1.8756 -1.8756 -1.4944 -1.4944 -1.4546 -1.4546 -1.1015 -1.1015 -0.7251 -0.7251 -0.6482 -0.6482 -0.5979 -0.5979 -0.5658 -0.5658 -0.4459 -0.4459 -0.4197 -0.4197 -0.2083 -0.2083 0.1106 0.1106 0.1720 0.1720 0.3509 0.3509 0.6441 0.6441 0.7402 0.7402 0.8126 0.8126 1.2281 1.2281 3.2325 3.2325 5.2004 5.2004 5.3521 5.3521 5.5787 5.5787 5.6197 5.6197 7.2784 7.2784 k = 0.2424 0.4199-0.0000 ( 8648 PWs) bands (ev): -12.2513 -12.2513 -11.8777 -11.8777 -11.8682 -11.8682 -11.8059 -11.8059 -11.7233 -11.7233 -11.6726 -11.6726 -1.8859 -1.8859 -1.5106 -1.5106 -1.4711 -1.4711 -1.1001 -1.1001 -0.7269 -0.7269 -0.6495 -0.6495 -0.5850 -0.5850 -0.5470 -0.5470 -0.4626 -0.4626 -0.3830 -0.3830 -0.1958 -0.1958 0.0997 0.0997 0.1549 0.1549 0.3628 0.3628 0.6557 0.6557 0.7331 0.7331 0.8209 0.8209 1.2147 1.2147 3.2405 3.2405 5.2063 5.2063 5.3642 5.3642 5.5800 5.5800 5.6208 5.6208 7.2646 7.2646 k = 0.2323 0.4024-0.0000 ( 8639 PWs) bands (ev): -12.2601 -12.2601 -11.8761 -11.8761 -11.8670 -11.8670 -11.8017 -11.8017 -11.7174 -11.7174 -11.6753 -11.6753 -1.8962 -1.8962 -1.5279 -1.5279 -1.4862 -1.4862 -1.1054 -1.1054 -0.7284 -0.7284 -0.6476 -0.6476 -0.5739 -0.5739 -0.5273 -0.5273 -0.4758 -0.4758 -0.3442 -0.3442 -0.1835 -0.1835 0.0889 0.0889 0.1380 0.1380 0.3775 0.3775 0.6568 0.6568 0.7333 0.7333 0.8298 0.8298 1.2002 1.2002 3.2491 3.2491 5.2141 5.2141 5.3762 5.3762 5.5815 5.5815 5.6221 5.6221 7.2512 7.2512 k = 0.2222 0.3849-0.0000 ( 8635 PWs) bands (ev): -12.2695 -12.2695 -11.8746 -11.8746 -11.8665 -11.8665 -11.7958 -11.7958 -11.7115 -11.7115 -11.6783 -11.6783 -1.9064 -1.9064 -1.5461 -1.5461 -1.5000 -1.5000 -1.1171 -1.1171 -0.7298 -0.7298 -0.6424 -0.6424 -0.5631 -0.5631 -0.5191 -0.5191 -0.4747 -0.4747 -0.3043 -0.3043 -0.1716 -0.1716 0.0783 0.0783 0.1217 0.1217 0.3952 0.3952 0.6467 0.6467 0.7416 0.7416 0.8393 0.8393 1.1848 1.1848 3.2583 3.2583 5.2237 5.2237 5.3879 5.3879 5.5832 5.5832 5.6234 5.6234 7.2381 7.2381 k = 0.2121 0.3674-0.0000 ( 8645 PWs) bands (ev): -12.2793 -12.2793 -11.8729 -11.8729 -11.8664 -11.8664 -11.7885 -11.7885 -11.7057 -11.7057 -11.6816 -11.6816 -1.9164 -1.9164 -1.5648 -1.5648 -1.5123 -1.5123 -1.1344 -1.1344 -0.7310 -0.7310 -0.6342 -0.6342 -0.5524 -0.5524 -0.5284 -0.5284 -0.4538 -0.4538 -0.2649 -0.2649 -0.1601 -0.1601 0.0679 0.0679 0.1064 0.1064 0.4159 0.4159 0.6294 0.6294 0.7541 0.7541 0.8491 0.8491 1.1688 1.1688 3.2678 3.2678 5.2350 5.2350 5.3993 5.3993 5.5850 5.5850 5.6250 5.6250 7.2255 7.2255 k = 0.2020 0.3499-0.0000 ( 8655 PWs) bands (ev): -12.2894 -12.2894 -11.8713 -11.8713 -11.8667 -11.8667 -11.7803 -11.7803 -11.7001 -11.7001 -11.6850 -11.6850 -1.9261 -1.9261 -1.5839 -1.5839 -1.5233 -1.5233 -1.1561 -1.1561 -0.7320 -0.7320 -0.6233 -0.6233 -0.5479 -0.5479 -0.5362 -0.5362 -0.4262 -0.4262 -0.2277 -0.2277 -0.1489 -0.1489 0.0578 0.0578 0.0929 0.0929 0.4399 0.4399 0.6081 0.6081 0.7676 0.7676 0.8588 0.8588 1.1528 1.1528 3.2775 3.2775 5.2478 5.2478 5.4103 5.4103 5.5870 5.5870 5.6266 5.6266 7.2134 7.2134 k = 0.1919 0.3324-0.0000 ( 8659 PWs) bands (ev): -12.2996 -12.2996 -11.8696 -11.8696 -11.8671 -11.8671 -11.7714 -11.7714 -11.6948 -11.6948 -11.6884 -11.6884 -1.9354 -1.9354 -1.6033 -1.6033 -1.5329 -1.5329 -1.1811 -1.1811 -0.7329 -0.7329 -0.6102 -0.6102 -0.5617 -0.5617 -0.5260 -0.5260 -0.3968 -0.3968 -0.1948 -0.1948 -0.1380 -0.1380 0.0482 0.0482 0.0819 0.0819 0.4670 0.4670 0.5846 0.5846 0.7809 0.7809 0.8681 0.8681 1.1372 1.1372 3.2874 3.2874 5.2619 5.2619 5.4210 5.4210 5.5891 5.5891 5.6284 5.6284 7.2017 7.2017 k = 0.1818 0.3149-0.0000 ( 8669 PWs) bands (ev): -12.3099 -12.3099 -11.8680 -11.8680 -11.8673 -11.8673 -11.7622 -11.7622 -11.6930 -11.6930 -11.6886 -11.6886 -1.9443 -1.9443 -1.6226 -1.6226 -1.5411 -1.5411 -1.2086 -1.2086 -0.7336 -0.7336 -0.5955 -0.5955 -0.5773 -0.5773 -0.5129 -0.5129 -0.3666 -0.3666 -0.1687 -0.1687 -0.1270 -0.1270 0.0391 0.0391 0.0746 0.0746 0.4968 0.4968 0.5604 0.5604 0.7932 0.7932 0.8764 0.8764 1.1227 1.1227 3.2974 3.2974 5.2769 5.2769 5.4312 5.4312 5.5913 5.5913 5.6302 5.6302 7.1906 7.1906 k = 0.1717 0.2974-0.0000 ( 8669 PWs) bands (ev): -12.3201 -12.3201 -11.8676 -11.8676 -11.8662 -11.8662 -11.7529 -11.7529 -11.6964 -11.6964 -11.6838 -11.6838 -1.9527 -1.9527 -1.6418 -1.6418 -1.5480 -1.5480 -1.2375 -1.2375 -0.7341 -0.7341 -0.5934 -0.5934 -0.5788 -0.5788 -0.4989 -0.4989 -0.3364 -0.3364 -0.1520 -0.1520 -0.1151 -0.1151 0.0306 0.0306 0.0723 0.0723 0.5184 0.5184 0.5466 0.5466 0.8040 0.8040 0.8833 0.8833 1.1103 1.1103 3.3072 3.3072 5.2928 5.2928 5.4410 5.4410 5.5936 5.5936 5.6321 5.6321 7.1800 7.1800 k = 0.1616 0.2799-0.0000 ( 8669 PWs) bands (ev): -12.3302 -12.3302 -11.8676 -11.8676 -11.8646 -11.8646 -11.7438 -11.7438 -11.6999 -11.6999 -11.6789 -11.6789 -1.9607 -1.9607 -1.6607 -1.6607 -1.5537 -1.5537 -1.2672 -1.2672 -0.7345 -0.7345 -0.6084 -0.6084 -0.5619 -0.5619 -0.4842 -0.4842 -0.3065 -0.3065 -0.1449 -0.1449 -0.1031 -0.1031 0.0227 0.0227 0.0756 0.0756 0.5000 0.5000 0.5752 0.5752 0.8127 0.8127 0.8887 0.8887 1.1006 1.1006 3.3168 3.3168 5.3092 5.3092 5.4503 5.4503 5.5959 5.5959 5.6340 5.6340 7.1700 7.1700 k = 0.1515 0.2624-0.0000 ( 8659 PWs) bands (ev): -12.3401 -12.3401 -11.8674 -11.8674 -11.8630 -11.8630 -11.7356 -11.7356 -11.7027 -11.7027 -11.6741 -11.6741 -1.9682 -1.9682 -1.6792 -1.6792 -1.5582 -1.5582 -1.2970 -1.2970 -0.7348 -0.7348 -0.6228 -0.6228 -0.5441 -0.5441 -0.4689 -0.4689 -0.2773 -0.2773 -0.1454 -0.1454 -0.0924 -0.0924 0.0151 0.0151 0.0838 0.0838 0.4733 0.4733 0.6144 0.6144 0.8185 0.8185 0.8930 0.8930 1.0944 1.0944 3.3260 3.3260 5.3258 5.3258 5.4591 5.4591 5.5983 5.5983 5.6360 5.6360 7.1605 7.1605 k = 0.1414 0.2449-0.0000 ( 8667 PWs) bands (ev): -12.3497 -12.3497 -11.8669 -11.8669 -11.8614 -11.8614 -11.7293 -11.7293 -11.7039 -11.7039 -11.6696 -11.6696 -1.9752 -1.9752 -1.6970 -1.6970 -1.5617 -1.5617 -1.3264 -1.3264 -0.7350 -0.7350 -0.6366 -0.6366 -0.5260 -0.5260 -0.4531 -0.4531 -0.2495 -0.2495 -0.1510 -0.1510 -0.0832 -0.0832 0.0079 0.0079 0.0951 0.0951 0.4456 0.4456 0.6558 0.6558 0.8203 0.8203 0.8975 0.8975 1.0920 1.0920 3.3349 3.3349 5.3424 5.3424 5.4675 5.4675 5.6006 5.6006 5.6379 5.6379 7.1517 7.1517 k = 0.1313 0.2274-0.0000 ( 8675 PWs) bands (ev): -12.3589 -12.3589 -11.8662 -11.8662 -11.8599 -11.8599 -11.7268 -11.7268 -11.7018 -11.7018 -11.6652 -11.6652 -1.9817 -1.9817 -1.7141 -1.7141 -1.5642 -1.5642 -1.3548 -1.3548 -0.7352 -0.7352 -0.6496 -0.6496 -0.5077 -0.5077 -0.4369 -0.4369 -0.2238 -0.2238 -0.1593 -0.1593 -0.0753 -0.0753 0.0015 0.0015 0.1074 0.1074 0.4180 0.4180 0.6974 0.6974 0.8178 0.8178 0.9037 0.9037 1.0929 1.0929 3.3432 3.3432 5.3588 5.3588 5.4754 5.4754 5.6030 5.6030 5.6398 5.6398 7.1434 7.1434 k = 0.1212 0.2099-0.0000 ( 8681 PWs) bands (ev): -12.3676 -12.3676 -11.8653 -11.8653 -11.8585 -11.8585 -11.7280 -11.7280 -11.6964 -11.6964 -11.6611 -11.6611 -1.9878 -1.9878 -1.7304 -1.7304 -1.5659 -1.5659 -1.3820 -1.3820 -0.7352 -0.7352 -0.6617 -0.6617 -0.4895 -0.4895 -0.4205 -0.4205 -0.2033 -0.2033 -0.1661 -0.1661 -0.0685 -0.0685 -0.0040 -0.0040 0.1196 0.1196 0.3908 0.3908 0.7358 0.7358 0.8130 0.8130 0.9127 0.9127 1.0968 1.0968 3.3510 3.3510 5.3746 5.3746 5.4829 5.4829 5.6053 5.6053 5.6416 5.6416 7.1357 7.1357 k = 0.1111 0.1925-0.0000 ( 8671 PWs) bands (ev): -12.3759 -12.3759 -11.8641 -11.8641 -11.8571 -11.8571 -11.7310 -11.7310 -11.6896 -11.6896 -11.6571 -11.6571 -1.9934 -1.9934 -1.7458 -1.7458 -1.5669 -1.5669 -1.4076 -1.4076 -0.7352 -0.7352 -0.6730 -0.6730 -0.4716 -0.4716 -0.4042 -0.4042 -0.1986 -0.1986 -0.1602 -0.1602 -0.0628 -0.0628 -0.0081 -0.0081 0.1307 0.1307 0.3643 0.3643 0.7615 0.7615 0.8146 0.8146 0.9253 0.9253 1.1027 1.1027 3.3582 3.3582 5.3897 5.3897 5.4901 5.4901 5.6075 5.6075 5.6433 5.6433 7.1286 7.1286 k = 0.1010 0.1750-0.0000 ( 8673 PWs) bands (ev): -12.3837 -12.3837 -11.8627 -11.8627 -11.8558 -11.8558 -11.7348 -11.7348 -11.6826 -11.6826 -11.6534 -11.6534 -1.9986 -1.9986 -1.7601 -1.7601 -1.5673 -1.5673 -1.4314 -1.4314 -0.7352 -0.7352 -0.6834 -0.6834 -0.4543 -0.4543 -0.3881 -0.3881 -0.2075 -0.2075 -0.1434 -0.1434 -0.0580 -0.0580 -0.0106 -0.0106 0.1403 0.1403 0.3388 0.3388 0.7621 0.7621 0.8338 0.8338 0.9425 0.9425 1.1099 1.1099 3.3648 3.3648 5.4037 5.4037 5.4969 5.4969 5.6096 5.6096 5.6450 5.6450 7.1221 7.1221 k = 0.0909 0.1575-0.0000 ( 8671 PWs) bands (ev): -12.3908 -12.3908 -11.8611 -11.8611 -11.8546 -11.8546 -11.7389 -11.7389 -11.6759 -11.6759 -11.6499 -11.6499 -2.0034 -2.0034 -1.7733 -1.7733 -1.5673 -1.5673 -1.4530 -1.4530 -0.7351 -0.7351 -0.6929 -0.6929 -0.4378 -0.4378 -0.3725 -0.3725 -0.2192 -0.2192 -0.1263 -0.1263 -0.0538 -0.0538 -0.0112 -0.0112 0.1483 0.1483 0.3146 0.3146 0.7500 0.7500 0.8575 0.8575 0.9650 0.9650 1.1181 1.1181 3.3706 3.3706 5.4165 5.4165 5.5034 5.5034 5.6115 5.6115 5.6465 5.6465 7.1162 7.1162 k = 0.0808 0.1400-0.0000 ( 8671 PWs) bands (ev): -12.3973 -12.3973 -11.8594 -11.8594 -11.8536 -11.8536 -11.7430 -11.7430 -11.6698 -11.6698 -11.6465 -11.6465 -2.0077 -2.0077 -1.7853 -1.7853 -1.5672 -1.5672 -1.4723 -1.4723 -0.7351 -0.7351 -0.7014 -0.7014 -0.4223 -0.4223 -0.3578 -0.3578 -0.2310 -0.2310 -0.1122 -0.1122 -0.0492 -0.0492 -0.0101 -0.0101 0.1546 0.1546 0.2920 0.2920 0.7347 0.7347 0.8768 0.8768 0.9919 0.9919 1.1268 1.1268 3.3758 3.3758 5.4280 5.4280 5.5095 5.5095 5.6133 5.6133 5.6479 5.6479 7.1108 7.1108 k = 0.0707 0.1225-0.0000 ( 8667 PWs) bands (ev): -12.4031 -12.4031 -11.8576 -11.8576 -11.8526 -11.8526 -11.7470 -11.7470 -11.6643 -11.6643 -11.6434 -11.6434 -2.0116 -2.0116 -1.7960 -1.7960 -1.5671 -1.5671 -1.4891 -1.4891 -0.7350 -0.7350 -0.7089 -0.7089 -0.4080 -0.4080 -0.3444 -0.3444 -0.2418 -0.2418 -0.1020 -0.1020 -0.0434 -0.0434 -0.0076 -0.0076 0.1592 0.1592 0.2713 0.2713 0.7189 0.7189 0.8911 0.8911 1.0207 1.0207 1.1357 1.1357 3.3803 3.3803 5.4379 5.4379 5.5154 5.5154 5.6150 5.6150 5.6491 5.6491 7.1058 7.1058 k = 0.0606 0.1050-0.0000 ( 8671 PWs) bands (ev): -12.4082 -12.4082 -11.8559 -11.8559 -11.8517 -11.8517 -11.7508 -11.7508 -11.6596 -11.6596 -11.6405 -11.6405 -2.0150 -2.0150 -1.8055 -1.8055 -1.5673 -1.5673 -1.5031 -1.5031 -0.7349 -0.7349 -0.7154 -0.7154 -0.3952 -0.3952 -0.3326 -0.3326 -0.2511 -0.2511 -0.0956 -0.0956 -0.0363 -0.0363 -0.0042 -0.0042 0.1622 0.1622 0.2528 0.2528 0.7037 0.7037 0.9018 0.9018 1.0482 1.0482 1.1449 1.1449 3.3841 3.3841 5.4464 5.4464 5.5209 5.5209 5.6164 5.6164 5.6502 5.6502 7.1013 7.1013 k = 0.0505 0.0875-0.0000 ( 8677 PWs) bands (ev): -12.4126 -12.4126 -11.8541 -11.8541 -11.8510 -11.8510 -11.7543 -11.7543 -11.6558 -11.6558 -11.6378 -11.6378 -2.0179 -2.0179 -1.8135 -1.8135 -1.5681 -1.5681 -1.5143 -1.5143 -0.7350 -0.7350 -0.7208 -0.7208 -0.3840 -0.3840 -0.3231 -0.3231 -0.2584 -0.2584 -0.0919 -0.0919 -0.0287 -0.0287 -0.0003 -0.0003 0.1634 0.1634 0.2371 0.2371 0.6899 0.6899 0.9100 0.9100 1.0724 1.0724 1.1545 1.1545 3.3873 3.3873 5.4533 5.4533 5.5259 5.5259 5.6177 5.6177 5.6511 5.6511 7.0970 7.0970 k = 0.0404 0.0700-0.0000 ( 8671 PWs) bands (ev): -12.4162 -12.4162 -11.8526 -11.8526 -11.8504 -11.8504 -11.7573 -11.7573 -11.6527 -11.6527 -11.6355 -11.6355 -2.0204 -2.0204 -1.8202 -1.8202 -1.5694 -1.5694 -1.5224 -1.5224 -0.7351 -0.7351 -0.7252 -0.7252 -0.3747 -0.3747 -0.3162 -0.3162 -0.2634 -0.2634 -0.0897 -0.0897 -0.0218 -0.0218 0.0040 0.0040 0.1628 0.1628 0.2246 0.2246 0.6780 0.6780 0.9162 0.9162 1.0919 1.0919 1.1642 1.1642 3.3898 3.3898 5.4587 5.4587 5.5303 5.5303 5.6187 5.6187 5.6518 5.6518 7.0930 7.0930 k = 0.0303 0.0525-0.0000 ( 8679 PWs) bands (ev): -12.4190 -12.4190 -11.8512 -11.8512 -11.8499 -11.8499 -11.7598 -11.7598 -11.6504 -11.6504 -11.6335 -11.6335 -2.0224 -2.0224 -1.8254 -1.8254 -1.5712 -1.5712 -1.5279 -1.5279 -0.7354 -0.7354 -0.7284 -0.7284 -0.3674 -0.3674 -0.3120 -0.3120 -0.2660 -0.2660 -0.0881 -0.0881 -0.0164 -0.0164 0.0081 0.0081 0.1606 0.1606 0.2157 0.2157 0.6683 0.6683 0.9209 0.9209 1.1061 1.1061 1.1736 1.1736 3.3918 3.3918 5.4628 5.4628 5.5339 5.5339 5.6196 5.6196 5.6524 5.6524 7.0893 7.0893 k = 0.0202 0.0350-0.0000 ( 8703 PWs) bands (ev): -12.4211 -12.4211 -11.8502 -11.8502 -11.8496 -11.8496 -11.7617 -11.7617 -11.6488 -11.6488 -11.6321 -11.6321 -2.0238 -2.0238 -1.8292 -1.8292 -1.5731 -1.5731 -1.5313 -1.5313 -0.7359 -0.7359 -0.7303 -0.7303 -0.3622 -0.3622 -0.3099 -0.3099 -0.2668 -0.2668 -0.0870 -0.0870 -0.0125 -0.0125 0.0116 0.0116 0.1577 0.1577 0.2101 0.2101 0.6612 0.6612 0.9242 0.9242 1.1154 1.1154 1.1815 1.1815 3.3931 3.3931 5.4656 5.4656 5.5365 5.5365 5.6201 5.6201 5.6528 5.6528 7.0861 7.0861 k = 0.0101 0.0175-0.0000 ( 8707 PWs) bands (ev): -12.4223 -12.4223 -11.8495 -11.8495 -11.8493 -11.8493 -11.7628 -11.7628 -11.6479 -11.6479 -11.6311 -11.6311 -2.0246 -2.0246 -1.8314 -1.8314 -1.5745 -1.5745 -1.5330 -1.5330 -0.7364 -0.7364 -0.7313 -0.7313 -0.3591 -0.3591 -0.3092 -0.3092 -0.2668 -0.2668 -0.0863 -0.0863 -0.0103 -0.0103 0.0140 0.0140 0.1553 0.1553 0.2071 0.2071 0.6568 0.6568 0.9261 0.9261 1.1206 1.1206 1.1869 1.1869 3.3939 3.3939 5.4673 5.4673 5.5382 5.5382 5.6205 5.6205 5.6531 5.6531 7.0840 7.0840 k = 0.0000 0.0000 0.0000 ( 8721 PWs) bands (ev): -12.4227 -12.4227 -11.8493 -11.8493 -11.8492 -11.8492 -11.7632 -11.7632 -11.6476 -11.6476 -11.6308 -11.6308 -2.0249 -2.0249 -1.8322 -1.8322 -1.5750 -1.5750 -1.5335 -1.5335 -0.7366 -0.7366 -0.7316 -0.7316 -0.3581 -0.3581 -0.3090 -0.3090 -0.2667 -0.2667 -0.0860 -0.0860 -0.0095 -0.0095 0.0149 0.0149 0.1544 0.1544 0.2062 0.2062 0.6554 0.6554 0.9267 0.9267 1.1223 1.1223 1.1888 1.1888 3.3942 3.3942 5.4678 5.4678 5.5388 5.5388 5.6206 5.6206 5.6532 5.6532 7.0833 7.0833 k = 0.0000 0.0000 0.0000 ( 8721 PWs) bands (ev): -12.4227 -12.4227 -11.8493 -11.8493 -11.8492 -11.8492 -11.7632 -11.7632 -11.6476 -11.6476 -11.6308 -11.6308 -2.0249 -2.0249 -1.8322 -1.8322 -1.5750 -1.5750 -1.5335 -1.5335 -0.7366 -0.7366 -0.7316 -0.7316 -0.3581 -0.3581 -0.3090 -0.3090 -0.2667 -0.2667 -0.0860 -0.0860 -0.0095 -0.0095 0.0149 0.0149 0.1544 0.1544 0.2062 0.2062 0.6554 0.6554 0.9267 0.9267 1.1223 1.1223 1.1888 1.1888 3.3942 3.3942 5.4678 5.4678 5.5388 5.5388 5.6206 5.6206 5.6532 5.6532 7.0833 7.0833 k = 0.0000 0.0000 0.0199 ( 8703 PWs) bands (ev): -12.4221 -12.4221 -11.8491 -11.8491 -11.8490 -11.8490 -11.7639 -11.7639 -11.6478 -11.6478 -11.6310 -11.6310 -2.0234 -2.0234 -1.8302 -1.8302 -1.5740 -1.5740 -1.5325 -1.5325 -0.7371 -0.7371 -0.7321 -0.7321 -0.3595 -0.3595 -0.3098 -0.3098 -0.2675 -0.2675 -0.0883 -0.0883 -0.0143 -0.0143 0.0073 0.0073 0.1623 0.1623 0.2142 0.2142 0.6546 0.6546 0.9233 0.9233 1.1215 1.1215 1.1885 1.1885 3.3978 3.3978 5.4676 5.4676 5.5385 5.5385 5.6198 5.6198 5.6525 5.6525 7.0854 7.0854 k = 0.0000 0.0000 0.0398 ( 8697 PWs) bands (ev): -12.4205 -12.4205 -11.8486 -11.8486 -11.8484 -11.8484 -11.7658 -11.7658 -11.6483 -11.6483 -11.6316 -11.6316 -2.0188 -2.0188 -1.8244 -1.8244 -1.5709 -1.5709 -1.5294 -1.5294 -0.7383 -0.7383 -0.7335 -0.7335 -0.3639 -0.3639 -0.3122 -0.3122 -0.2697 -0.2697 -0.0964 -0.0964 -0.0242 -0.0242 -0.0125 -0.0125 0.1832 0.1832 0.2352 0.2352 0.6523 0.6523 0.9129 0.9129 1.1192 1.1192 1.1878 1.1878 3.4085 3.4085 5.4669 5.4669 5.5378 5.5378 5.6175 5.6175 5.6504 5.6504 7.0919 7.0919 k = 0.0000 0.0000 0.0598 ( 8673 PWs) bands (ev): -12.4177 -12.4177 -11.8477 -11.8477 -11.8474 -11.8474 -11.7691 -11.7691 -11.6492 -11.6492 -11.6326 -11.6326 -2.0113 -2.0113 -1.8148 -1.8148 -1.5658 -1.5658 -1.5244 -1.5244 -0.7404 -0.7404 -0.7359 -0.7359 -0.3712 -0.3712 -0.3163 -0.3163 -0.2735 -0.2735 -0.1124 -0.1124 -0.0393 -0.0393 -0.0322 -0.0322 0.2117 0.2117 0.2640 0.2640 0.6486 0.6486 0.8956 0.8956 1.1158 1.1158 1.1867 1.1867 3.4262 3.4262 5.4657 5.4657 5.5365 5.5365 5.6136 5.6136 5.6470 5.6470 7.1026 7.1026 k = 0.0000 0.0000 0.0797 ( 8672 PWs) bands (ev): -12.4138 -12.4138 -11.8464 -11.8464 -11.8460 -11.8460 -11.7736 -11.7736 -11.6505 -11.6505 -11.6340 -11.6340 -2.0007 -2.0007 -1.8014 -1.8014 -1.5588 -1.5588 -1.5174 -1.5174 -0.7433 -0.7433 -0.7392 -0.7392 -0.3814 -0.3814 -0.3220 -0.3220 -0.2788 -0.2788 -0.1357 -0.1357 -0.0697 -0.0697 -0.0352 -0.0352 0.2444 0.2444 0.2972 0.2972 0.6434 0.6434 0.8710 0.8710 1.1116 1.1116 1.1851 1.1851 3.4506 3.4506 5.4640 5.4640 5.5348 5.5348 5.6083 5.6083 5.6423 5.6423 7.1174 7.1174 k = 0.0000 0.0000 0.0996 ( 8690 PWs) bands (ev): -12.4088 -12.4088 -11.8447 -11.8447 -11.8443 -11.8443 -11.7794 -11.7794 -11.6521 -11.6521 -11.6357 -11.6357 -1.9873 -1.9873 -1.7842 -1.7842 -1.5497 -1.5497 -1.5084 -1.5084 -0.7469 -0.7469 -0.7433 -0.7433 -0.3945 -0.3945 -0.3294 -0.3294 -0.2858 -0.2858 -0.1636 -0.1636 -0.1016 -0.1016 -0.0341 -0.0341 0.2794 0.2794 0.3328 0.3328 0.6367 0.6367 0.8393 0.8393 1.1072 1.1072 1.1830 1.1830 3.4815 3.4815 5.4619 5.4619 5.5325 5.5325 5.6015 5.6015 5.6364 5.6364 7.1363 7.1365 k = 0.0000 0.0000 0.1195 ( 8690 PWs) bands (ev): -12.4027 -12.4027 -11.8428 -11.8428 -11.8421 -11.8421 -11.7864 -11.7864 -11.6541 -11.6541 -11.6379 -11.6379 -1.9709 -1.9709 -1.7633 -1.7633 -1.5387 -1.5387 -1.4975 -1.4975 -0.7511 -0.7511 -0.7481 -0.7481 -0.4103 -0.4103 -0.3386 -0.3386 -0.2945 -0.2945 -0.1937 -0.1937 -0.1341 -0.1341 -0.0304 -0.0304 0.3158 0.3158 0.3697 0.3697 0.6286 0.6286 0.8009 0.8009 1.1027 1.1027 1.1806 1.1806 3.5187 3.5187 5.4594 5.4594 5.5299 5.5299 5.5935 5.5935 5.6293 5.6293 7.1592 7.1721 k = 0.0000 0.0000 0.1394 ( 8672 PWs) bands (ev): -12.3956 -12.3956 -11.8405 -11.8405 -11.8395 -11.8395 -11.7945 -11.7945 -11.6564 -11.6564 -11.6404 -11.6404 -1.9517 -1.9517 -1.7387 -1.7387 -1.5257 -1.5257 -1.4847 -1.4847 -0.7559 -0.7559 -0.7535 -0.7535 -0.4289 -0.4289 -0.3495 -0.3495 -0.3048 -0.3048 -0.2246 -0.2246 -0.1666 -0.1666 -0.0247 -0.0247 0.3529 0.3529 0.4073 0.4073 0.6192 0.6192 0.7560 0.7560 1.0984 1.0984 1.1779 1.1779 3.5618 3.5618 5.4564 5.4564 5.5268 5.5268 5.5843 5.5843 5.6212 5.6212 7.1858 7.1864 k = 0.0000 0.0000 0.1594 ( 8672 PWs) bands (ev): -12.3874 -12.3874 -11.8379 -11.8379 -11.8366 -11.8366 -11.8038 -11.8038 -11.6590 -11.6590 -11.6432 -11.6432 -1.9297 -1.9297 -1.7105 -1.7105 -1.5109 -1.5109 -1.4700 -1.4700 -0.7612 -0.7612 -0.7594 -0.7594 -0.4502 -0.4502 -0.3623 -0.3623 -0.3170 -0.3170 -0.2557 -0.2557 -0.1987 -0.1987 -0.0175 -0.0175 0.3903 0.3903 0.4453 0.4453 0.6084 0.6084 0.7052 0.7052 1.0942 1.0942 1.1748 1.1748 3.6104 3.6104 5.4531 5.4531 5.5232 5.5232 5.5741 5.5741 5.6122 5.6122 7.2159 7.2159 k = 0.0000 0.0000 0.1793 ( 8660 PWs) bands (ev): -12.3783 -12.3783 -11.8351 -11.8351 -11.8334 -11.8334 -11.8141 -11.8141 -11.6620 -11.6620 -11.6464 -11.6464 -1.9051 -1.9051 -1.6788 -1.6788 -1.4942 -1.4942 -1.4535 -1.4535 -0.7669 -0.7669 -0.7658 -0.7658 -0.4740 -0.4740 -0.3767 -0.3767 -0.3308 -0.3308 -0.2865 -0.2865 -0.2302 -0.2302 -0.0090 -0.0090 0.4278 0.4278 0.4833 0.4833 0.5964 0.5964 0.6492 0.6492 1.0901 1.0901 1.1714 1.1714 3.6644 3.6644 5.4494 5.4494 5.5193 5.5193 5.5630 5.5630 5.6023 5.6023 7.2493 7.2495 k = 0.0000 0.0000 0.1992 ( 8678 PWs) bands (ev): -12.3681 -12.3681 -11.8332 -11.8332 -11.8298 -11.8298 -11.8243 -11.8243 -11.6652 -11.6652 -11.6500 -11.6500 -1.8780 -1.8780 -1.6436 -1.6436 -1.4757 -1.4757 -1.4352 -1.4352 -0.7730 -0.7730 -0.7725 -0.7725 -0.5003 -0.5003 -0.3928 -0.3928 -0.3465 -0.3465 -0.3167 -0.3167 -0.2609 -0.2609 0.0008 0.0008 0.4651 0.4651 0.5212 0.5212 0.5826 0.5826 0.5891 0.5891 1.0860 1.0860 1.1676 1.1676 3.7234 3.7234 5.4454 5.4454 5.5150 5.5150 5.5513 5.5513 5.5918 5.5918 7.2842 7.2842 k = 0.0000 0.0000 0.2191 ( 8678 PWs) bands (ev): -12.3570 -12.3570 -11.8401 -11.8401 -11.8264 -11.8264 -11.8258 -11.8258 -11.6688 -11.6688 -11.6539 -11.6539 -1.8483 -1.8483 -1.6052 -1.6052 -1.4555 -1.4555 -1.4152 -1.4152 -0.7795 -0.7795 -0.7794 -0.7794 -0.5290 -0.5290 -0.4103 -0.4103 -0.3638 -0.3638 -0.3461 -0.3461 -0.2908 -0.2908 0.0117 0.0117 0.5022 0.5022 0.5234 0.5234 0.5588 0.5588 0.5690 0.5690 1.0820 1.0820 1.1635 1.1635 3.7873 3.7873 5.4411 5.4411 5.5105 5.5105 5.5390 5.5390 5.5809 5.5809 7.1732 7.1732 k = 0.0000 0.0000 0.2390 ( 8672 PWs) bands (ev): -12.3450 -12.3450 -11.8530 -11.8530 -11.8231 -11.8231 -11.8216 -11.8216 -11.6727 -11.6727 -11.6581 -11.6581 -1.8164 -1.8164 -1.5635 -1.5635 -1.4336 -1.4336 -1.3935 -1.3935 -0.7867 -0.7867 -0.7862 -0.7862 -0.5598 -0.5598 -0.4291 -0.4291 -0.3827 -0.3827 -0.3746 -0.3746 -0.3198 -0.3198 0.0237 0.0237 0.4551 0.4551 0.5387 0.5387 0.5536 0.5536 0.5959 0.5959 1.0778 1.0778 1.1591 1.1591 3.8557 3.8557 5.4367 5.4367 5.5057 5.5057 5.5263 5.5263 5.5696 5.5696 7.0564 7.0564 k = 0.0000 0.0000 0.2590 ( 8672 PWs) bands (ev): -12.3321 -12.3321 -11.8672 -11.8672 -11.8190 -11.8190 -11.8170 -11.8170 -11.6768 -11.6768 -11.6625 -11.6625 -1.7822 -1.7822 -1.5189 -1.5189 -1.4101 -1.4101 -1.3703 -1.3703 -0.7941 -0.7941 -0.7933 -0.7933 -0.5926 -0.5926 -0.4488 -0.4488 -0.4029 -0.4029 -0.4019 -0.4019 -0.3480 -0.3480 0.0367 0.0367 0.3837 0.3837 0.5372 0.5372 0.5747 0.5747 0.6324 0.6324 1.0734 1.0734 1.1541 1.1541 3.9287 3.9287 5.4321 5.4321 5.5007 5.5007 5.5135 5.5136 5.5582 5.5582 6.9348 6.9348 k = 0.0000 0.0000 0.2789 ( 8684 PWs) bands (ev): -12.3183 -12.3183 -11.8825 -11.8825 -11.8147 -11.8147 -11.8122 -11.8122 -11.6812 -11.6812 -11.6673 -11.6673 -1.7460 -1.7460 -1.4714 -1.4714 -1.3852 -1.3852 -1.3456 -1.3456 -0.8018 -0.8018 -0.8010 -0.8010 -0.6272 -0.6272 -0.4692 -0.4692 -0.4281 -0.4281 -0.4244 -0.4244 -0.3753 -0.3753 0.0506 0.0506 0.3097 0.3097 0.5200 0.5200 0.6099 0.6099 0.6683 0.6683 1.0687 1.0687 1.1487 1.1487 4.0060 4.0060 5.4275 5.4275 5.4956 5.4956 5.5008 5.5008 5.5468 5.5468 6.8092 6.8092 k = 0.0000 0.0000 0.2988 ( 8678 PWs) bands (ev): -12.3038 -12.3038 -11.8985 -11.8985 -11.8100 -11.8100 -11.8071 -11.8071 -11.6858 -11.6858 -11.6724 -11.6724 -1.7078 -1.7078 -1.4213 -1.4213 -1.3588 -1.3588 -1.3195 -1.3195 -0.8097 -0.8097 -0.8092 -0.8092 -0.6633 -0.6633 -0.4897 -0.4897 -0.4530 -0.4530 -0.4468 -0.4468 -0.4016 -0.4016 0.0655 0.0655 0.2337 0.2337 0.5019 0.5019 0.6443 0.6443 0.7033 0.7033 1.0635 1.0635 1.1427 1.1427 4.0874 4.0874 5.4229 5.4229 5.4883 5.4883 5.4904 5.4904 5.5357 5.5357 6.6805 6.6805 k = 0.0000 0.0000 0.3187 ( 8684 PWs) bands (ev): -12.2885 -12.2885 -11.9152 -11.9152 -11.8051 -11.8051 -11.8017 -11.8017 -11.6907 -11.6907 -11.6776 -11.6776 -1.6678 -1.6678 -1.3690 -1.3690 -1.3311 -1.3311 -1.2920 -1.2920 -0.8183 -0.8183 -0.8181 -0.8181 -0.7005 -0.7005 -0.5099 -0.5099 -0.4764 -0.4764 -0.4697 -0.4697 -0.4270 -0.4270 0.0812 0.0812 0.1559 0.1559 0.4831 0.4831 0.6777 0.6777 0.7373 0.7373 1.0577 1.0577 1.1359 1.1359 4.1730 4.1730 5.4184 5.4184 5.4761 5.4761 5.4853 5.4853 5.5250 5.5250 6.5494 6.5494 k = 0.0000 0.0000 0.3386 ( 8684 PWs) bands (ev): -12.2725 -12.2725 -11.9326 -11.9326 -11.8000 -11.8000 -11.7962 -11.7962 -11.6958 -11.6958 -11.6831 -11.6831 -1.6263 -1.6263 -1.3152 -1.3152 -1.3023 -1.3023 -1.2633 -1.2633 -0.8286 -0.8286 -0.8271 -0.8271 -0.7383 -0.7383 -0.5293 -0.5293 -0.4984 -0.4984 -0.4927 -0.4927 -0.4513 -0.4513 0.0769 0.0769 0.0977 0.0977 0.4637 0.4637 0.7101 0.7101 0.7704 0.7704 1.0512 1.0512 1.1284 1.1284 4.2626 4.2626 5.4141 5.4141 5.4645 5.4645 5.4802 5.4802 5.5147 5.5147 6.4168 6.4168 k = 0.0000 0.0000 0.3586 ( 8672 PWs) bands (ev): -12.2558 -12.2558 -11.9506 -11.9506 -11.7947 -11.7947 -11.7904 -11.7904 -11.7010 -11.7010 -11.6889 -11.6889 -1.5833 -1.5833 -1.2724 -1.2724 -1.2610 -1.2610 -1.2330 -1.2330 -0.8404 -0.8404 -0.8371 -0.8371 -0.7759 -0.7759 -0.5474 -0.5474 -0.5187 -0.5187 -0.5153 -0.5153 -0.4744 -0.4744 -0.0030 -0.0030 0.1150 0.1150 0.4437 0.4437 0.7414 0.7414 0.8023 0.8023 1.0439 1.0439 1.1200 1.1200 4.3561 4.3561 5.4101 5.4101 5.4535 5.4535 5.4753 5.4753 5.5052 5.5052 6.2832 6.2832 k = 0.0000 0.0000 0.3785 ( 8678 PWs) bands (ev): -12.2386 -12.2386 -11.9691 -11.9691 -11.7892 -11.7892 -11.7844 -11.7844 -11.7065 -11.7065 -11.6948 -11.6948 -1.5391 -1.5391 -1.2416 -1.2416 -1.2115 -1.2115 -1.1980 -1.1980 -0.8541 -0.8541 -0.8483 -0.8483 -0.8116 -0.8116 -0.5636 -0.5636 -0.5374 -0.5374 -0.5369 -0.5369 -0.4960 -0.4960 -0.0834 -0.0834 0.1330 0.1330 0.4232 0.4232 0.7713 0.7713 0.8330 0.8330 1.0356 1.0356 1.1105 1.1105 4.4535 4.4535 5.4064 5.4064 5.4433 5.4433 5.4706 5.4706 5.4965 5.4965 6.1494 6.1494 k = 0.0000 0.0000 0.3984 ( 8684 PWs) bands (ev): -12.2208 -12.2208 -11.9880 -11.9880 -11.7835 -11.7835 -11.7783 -11.7783 -11.7121 -11.7121 -11.7008 -11.7008 -1.4938 -1.4938 -1.2101 -1.2101 -1.1757 -1.1757 -1.1524 -1.1524 -0.8701 -0.8701 -0.8613 -0.8613 -0.8421 -0.8421 -0.5774 -0.5774 -0.5567 -0.5567 -0.5542 -0.5542 -0.5161 -0.5161 -0.1640 -0.1640 0.1517 0.1517 0.4023 0.4023 0.8000 0.8000 0.8624 0.8624 1.0261 1.0261 1.1000 1.1000 4.5546 4.5546 5.4033 5.4033 5.4340 5.4340 5.4662 5.4662 5.4887 5.4887 6.0159 6.0159 k = 0.0000 0.0000 0.4183 ( 8708 PWs) bands (ev): -12.2025 -12.2025 -12.0072 -12.0072 -11.7778 -11.7778 -11.7721 -11.7721 -11.7178 -11.7178 -11.7071 -11.7071 -1.4478 -1.4478 -1.1780 -1.1780 -1.1436 -1.1436 -1.1138 -1.1138 -0.8887 -0.8887 -0.8764 -0.8764 -0.8605 -0.8605 -0.5883 -0.5883 -0.5743 -0.5743 -0.5691 -0.5691 -0.5345 -0.5345 -0.2445 -0.2445 0.1709 0.1709 0.3812 0.3812 0.8273 0.8273 0.8904 0.8904 1.0155 1.0155 1.0882 1.0882 4.6593 4.6593 5.4008 5.4008 5.4257 5.4257 5.4620 5.4620 5.4819 5.4819 5.8834 5.8834 k = 0.0000 0.0000 0.4382 ( 8720 PWs) bands (ev): -12.1838 -12.1838 -12.0267 -12.0267 -11.7719 -11.7719 -11.7657 -11.7657 -11.7237 -11.7237 -11.7134 -11.7134 -1.4011 -1.4011 -1.1456 -1.1456 -1.1124 -1.1124 -1.0963 -1.0963 -0.9099 -0.9099 -0.8939 -0.8939 -0.8554 -0.8554 -0.5961 -0.5961 -0.5889 -0.5889 -0.5819 -0.5819 -0.5511 -0.5511 -0.3243 -0.3243 0.1907 0.1907 0.3598 0.3598 0.8531 0.8531 0.9170 0.9170 1.0035 1.0035 1.0751 1.0751 4.7675 4.7675 5.3990 5.3990 5.4185 5.4185 5.4576 5.4576 5.4762 5.4762 5.7529 5.7529 k = 0.0000 0.0000 0.4582 ( 8720 PWs) bands (ev): -12.1647 -12.1647 -12.0464 -12.0464 -11.7659 -11.7659 -11.7592 -11.7592 -11.7296 -11.7296 -11.7198 -11.7198 -1.3542 -1.3542 -1.1131 -1.1131 -1.1075 -1.1075 -1.0795 -1.0795 -0.9338 -0.9338 -0.9141 -0.9141 -0.8223 -0.8223 -0.6006 -0.6006 -0.6004 -0.6004 -0.5923 -0.5923 -0.5655 -0.5655 -0.4032 -0.4032 0.2109 0.2109 0.3382 0.3382 0.8774 0.8774 0.9421 0.9421 0.9901 0.9901 1.0606 1.0606 4.8790 4.8790 5.3980 5.3980 5.4123 5.4123 5.4514 5.4514 5.4717 5.4717 5.6264 5.6264 k = 0.0000 0.0000 0.4781 ( 8720 PWs) bands (ev): -12.1453 -12.1453 -12.0662 -12.0662 -11.7599 -11.7599 -11.7527 -11.7527 -11.7356 -11.7356 -11.7264 -11.7264 -1.3074 -1.3074 -1.1356 -1.1356 -1.0808 -1.0808 -1.0488 -1.0488 -0.9600 -0.9600 -0.9370 -0.9370 -0.7695 -0.7695 -0.6088 -0.6088 -0.6018 -0.6018 -0.6000 -0.6000 -0.5778 -0.5778 -0.4804 -0.4804 0.2315 0.2315 0.3167 0.3167 0.9001 0.9001 0.9657 0.9657 0.9752 0.9752 1.0447 1.0447 4.9936 4.9936 5.3978 5.3978 5.4073 5.4073 5.4312 5.4312 5.4686 5.4686 5.5165 5.5165 k = 0.0000 0.0000 0.4980 ( 8720 PWs) bands (ev): -12.1257 -12.1257 -12.0861 -12.0861 -11.7538 -11.7538 -11.7461 -11.7461 -11.7417 -11.7417 -11.7329 -11.7329 -1.2611 -1.2611 -1.1734 -1.1734 -1.0490 -1.0490 -1.0186 -1.0186 -0.9882 -0.9882 -0.9622 -0.9622 -0.7068 -0.7068 -0.6159 -0.6159 -0.6043 -0.6043 -0.6000 -0.6000 -0.5878 -0.5878 -0.5534 -0.5534 0.2525 0.2525 0.2952 0.2952 0.9213 0.9213 0.9588 0.9588 0.9878 0.9878 1.0273 1.0273 5.1109 5.1109 5.3466 5.3466 5.3986 5.3986 5.4033 5.4033 5.4670 5.4670 5.4743 5.4743 k = 0.0000 0.0000 0.5179 ( 8714 PWs) bands (ev): -12.1060 -12.1060 -12.1060 -12.1060 -11.7477 -11.7477 -11.7477 -11.7477 -11.7395 -11.7395 -11.7395 -11.7395 -1.2160 -1.2160 -1.2160 -1.2160 -1.0180 -1.0180 -1.0180 -1.0180 -0.9896 -0.9896 -0.9896 -0.9896 -0.6434 -0.6434 -0.6434 -0.6434 -0.6002 -0.6002 -0.6002 -0.6002 -0.5953 -0.5953 -0.5953 -0.5953 0.2737 0.2737 0.2737 0.2737 0.9408 0.9408 0.9408 0.9408 1.0083 1.0083 1.0083 1.0083 5.2298 5.2298 5.2298 5.2298 5.4004 5.4004 5.4004 5.4004 5.4677 5.4677 5.4677 5.4677 k = 0.0000 0.0000 0.5179 ( 8714 PWs) bands (ev): -12.1060 -12.1060 -12.1060 -12.1060 -11.7477 -11.7477 -11.7477 -11.7477 -11.7395 -11.7395 -11.7395 -11.7395 -1.2160 -1.2160 -1.2160 -1.2160 -1.0180 -1.0180 -1.0180 -1.0180 -0.9896 -0.9896 -0.9896 -0.9896 -0.6434 -0.6434 -0.6434 -0.6434 -0.6002 -0.6002 -0.6002 -0.6002 -0.5953 -0.5953 -0.5953 -0.5953 0.2737 0.2737 0.2737 0.2737 0.9408 0.9408 0.9408 0.9408 1.0083 1.0083 1.0083 1.0083 5.2298 5.2298 5.2298 5.2298 5.4004 5.4004 5.4004 5.4004 5.4677 5.4677 5.4677 5.4677 k = 0.0172 0.0100 0.5179 ( 8700 PWs) bands (ev): -12.1057 -12.1057 -12.1057 -12.1057 -11.7479 -11.7479 -11.7479 -11.7479 -11.7397 -11.7397 -11.7397 -11.7397 -1.2195 -1.2195 -1.2195 -1.2195 -1.0168 -1.0168 -1.0166 -1.0166 -0.9880 -0.9880 -0.9877 -0.9877 -0.6502 -0.6502 -0.6499 -0.6499 -0.6013 -0.6013 -0.6000 -0.6000 -0.5879 -0.5879 -0.5870 -0.5870 0.2753 0.2753 0.2753 0.2753 0.9401 0.9401 0.9401 0.9401 1.0075 1.0075 1.0075 1.0075 5.2297 5.2297 5.2297 5.2297 5.4003 5.4003 5.4004 5.4004 5.4676 5.4676 5.4676 5.4676 k = 0.0345 0.0199 0.5179 ( 8696 PWs) bands (ev): -12.1049 -12.1049 -12.1049 -12.1049 -11.7483 -11.7483 -11.7483 -11.7483 -11.7401 -11.7401 -11.7401 -11.7401 -1.2292 -1.2292 -1.2291 -1.2291 -1.0161 -1.0161 -1.0145 -1.0145 -0.9819 -0.9819 -0.9803 -0.9803 -0.6646 -0.6646 -0.6634 -0.6634 -0.6018 -0.6018 -0.5983 -0.5983 -0.5728 -0.5728 -0.5706 -0.5706 0.2801 0.2801 0.2801 0.2801 0.9378 0.9378 0.9378 0.9378 1.0053 1.0053 1.0053 1.0053 5.2295 5.2295 5.2295 5.2295 5.4001 5.4001 5.4001 5.4001 5.4674 5.4674 5.4674 5.4674 k = 0.0517 0.0299 0.5179 ( 8704 PWs) bands (ev): -12.1035 -12.1035 -12.1035 -12.1035 -11.7491 -11.7491 -11.7490 -11.7490 -11.7409 -11.7409 -11.7408 -11.7408 -1.2433 -1.2433 -1.2430 -1.2430 -1.0187 -1.0187 -1.0151 -1.0151 -0.9697 -0.9697 -0.9662 -0.9662 -0.6809 -0.6809 -0.6786 -0.6786 -0.6015 -0.6015 -0.5957 -0.5957 -0.5548 -0.5548 -0.5516 -0.5516 0.2879 0.2879 0.2879 0.2879 0.9338 0.9338 0.9339 0.9339 1.0018 1.0018 1.0019 1.0019 5.2290 5.2290 5.2291 5.2291 5.3997 5.3997 5.3997 5.3997 5.4670 5.4670 5.4671 5.4671 k = 0.0690 0.0398 0.5179 ( 8704 PWs) bands (ev): -12.1016 -12.1016 -12.1016 -12.1016 -11.7502 -11.7502 -11.7500 -11.7500 -11.7419 -11.7419 -11.7417 -11.7417 -1.2602 -1.2602 -1.2597 -1.2597 -1.0242 -1.0242 -1.0190 -1.0190 -0.9528 -0.9528 -0.9474 -0.9474 -0.6972 -0.6972 -0.6938 -0.6938 -0.6005 -0.6005 -0.5924 -0.5924 -0.5356 -0.5356 -0.5317 -0.5317 0.2986 0.2986 0.2987 0.2987 0.9280 0.9280 0.9282 0.9282 0.9973 0.9973 0.9974 0.9974 5.2284 5.2284 5.2285 5.2285 5.3990 5.3990 5.3991 5.3991 5.4665 5.4665 5.4666 5.4666 k = 0.0862 0.0498 0.5179 ( 8712 PWs) bands (ev): -12.0992 -12.0992 -12.0992 -12.0992 -11.7517 -11.7517 -11.7513 -11.7513 -11.7433 -11.7433 -11.7428 -11.7428 -1.2785 -1.2785 -1.2777 -1.2777 -1.0320 -1.0320 -1.0253 -1.0253 -0.9336 -0.9336 -0.9264 -0.9264 -0.7128 -0.7128 -0.7084 -0.7084 -0.5985 -0.5985 -0.5881 -0.5881 -0.5159 -0.5159 -0.5114 -0.5114 0.3121 0.3121 0.3122 0.3122 0.9202 0.9202 0.9205 0.9205 0.9921 0.9921 0.9923 0.9923 5.2277 5.2277 5.2278 5.2278 5.3980 5.3980 5.3982 5.3982 5.4658 5.4658 5.4660 5.4660 k = 0.1034 0.0597 0.5179 ( 8720 PWs) bands (ev): -12.0963 -12.0963 -12.0963 -12.0963 -11.7535 -11.7535 -11.7528 -11.7528 -11.7449 -11.7449 -11.7442 -11.7442 -1.2973 -1.2973 -1.2962 -1.2962 -1.0414 -1.0414 -1.0333 -1.0333 -0.9141 -0.9141 -0.9050 -0.9050 -0.7270 -0.7270 -0.7216 -0.7216 -0.5955 -0.5955 -0.5827 -0.5827 -0.4960 -0.4960 -0.4910 -0.4910 0.3282 0.3282 0.3283 0.3283 0.9101 0.9101 0.9108 0.9108 0.9865 0.9865 0.9869 0.9869 5.2268 5.2268 5.2270 5.2270 5.3966 5.3966 5.3970 5.3970 5.4649 5.4649 5.4653 5.4653 k = 0.1207 0.0697 0.5179 ( 8706 PWs) bands (ev): -12.0929 -12.0929 -12.0928 -12.0928 -11.7557 -11.7557 -11.7547 -11.7547 -11.7467 -11.7467 -11.7457 -11.7457 -1.3159 -1.3159 -1.3146 -1.3146 -1.0520 -1.0520 -1.0427 -1.0427 -0.8959 -0.8959 -0.8847 -0.8847 -0.7392 -0.7392 -0.7330 -0.7330 -0.5912 -0.5912 -0.5759 -0.5759 -0.4760 -0.4760 -0.4707 -0.4707 0.3465 0.3465 0.3467 0.3467 0.8978 0.8978 0.8989 0.8989 0.9808 0.9808 0.9815 0.9815 5.2259 5.2259 5.2261 5.2261 5.3949 5.3949 5.3954 5.3954 5.4639 5.4639 5.4644 5.4644 k = 0.1379 0.0796 0.5179 ( 8706 PWs) bands (ev): -12.0889 -12.0889 -12.0889 -12.0889 -11.7583 -11.7583 -11.7569 -11.7569 -11.7487 -11.7487 -11.7473 -11.7473 -1.3341 -1.3341 -1.3325 -1.3325 -1.0635 -1.0635 -1.0532 -1.0532 -0.8807 -0.8807 -0.8674 -0.8674 -0.7485 -0.7485 -0.7417 -0.7417 -0.5852 -0.5852 -0.5675 -0.5675 -0.4562 -0.4562 -0.4507 -0.4507 0.3669 0.3669 0.3671 0.3671 0.8833 0.8833 0.8850 0.8850 0.9751 0.9751 0.9762 0.9762 5.2248 5.2248 5.2251 5.2251 5.3927 5.3927 5.3933 5.3933 5.4627 5.4627 5.4633 5.4633 k = 0.1552 0.0896 0.5179 ( 8698 PWs) bands (ev): -12.0845 -12.0845 -12.0845 -12.0845 -11.7613 -11.7613 -11.7595 -11.7595 -11.7508 -11.7508 -11.7490 -11.7490 -1.3516 -1.3516 -1.3497 -1.3497 -1.0757 -1.0757 -1.0644 -1.0644 -0.8703 -0.8703 -0.8550 -0.8550 -0.7539 -0.7539 -0.7463 -0.7463 -0.5772 -0.5772 -0.5572 -0.5572 -0.4367 -0.4367 -0.4309 -0.4309 0.3890 0.3890 0.3891 0.3891 0.8669 0.8669 0.8694 0.8694 0.9696 0.9696 0.9712 0.9712 5.2238 5.2238 5.2241 5.2241 5.3901 5.3901 5.3906 5.3906 5.4613 5.4613 5.4619 5.4619 k = 0.1724 0.0995 0.5179 ( 8704 PWs) bands (ev): -12.0797 -12.0797 -12.0796 -12.0796 -11.7647 -11.7647 -11.7626 -11.7626 -11.7529 -11.7529 -11.7508 -11.7508 -1.3681 -1.3681 -1.3660 -1.3660 -1.0883 -1.0883 -1.0761 -1.0761 -0.8658 -0.8658 -0.8492 -0.8492 -0.7545 -0.7545 -0.7460 -0.7460 -0.5669 -0.5669 -0.5449 -0.5449 -0.4175 -0.4175 -0.4117 -0.4117 0.4124 0.4124 0.4125 0.4125 0.8488 0.8488 0.8523 0.8523 0.9642 0.9642 0.9663 0.9663 5.2228 5.2228 5.2232 5.2232 5.3869 5.3869 5.3874 5.3874 5.4597 5.4597 5.4603 5.4603 k = 0.1897 0.1095 0.5179 ( 8680 PWs) bands (ev): -12.0744 -12.0744 -12.0743 -12.0743 -11.7685 -11.7685 -11.7661 -11.7661 -11.7550 -11.7550 -11.7527 -11.7527 -1.3836 -1.3836 -1.3812 -1.3812 -1.1011 -1.1011 -1.0881 -1.0881 -0.8670 -0.8670 -0.8498 -0.8498 -0.7511 -0.7511 -0.7415 -0.7415 -0.5540 -0.5540 -0.5305 -0.5305 -0.3987 -0.3987 -0.3929 -0.3929 0.4366 0.4366 0.4370 0.4370 0.8293 0.8293 0.8341 0.8341 0.9590 0.9590 0.9618 0.9618 5.2218 5.2218 5.2222 5.2222 5.3833 5.3833 5.3836 5.3836 5.4579 5.4579 5.4583 5.4583 k = 0.2069 0.1195 0.5179 ( 8672 PWs) bands (ev): -12.0687 -12.0687 -12.0686 -12.0686 -11.7727 -11.7727 -11.7701 -11.7701 -11.7570 -11.7570 -11.7546 -11.7546 -1.3980 -1.3980 -1.3954 -1.3954 -1.1138 -1.1138 -1.1002 -1.1002 -0.8725 -0.8725 -0.8551 -0.8551 -0.7453 -0.7453 -0.7348 -0.7348 -0.5385 -0.5385 -0.5141 -0.5141 -0.3805 -0.3805 -0.3747 -0.3747 0.4613 0.4613 0.4622 0.4622 0.8089 0.8089 0.8154 0.8154 0.9540 0.9540 0.9575 0.9575 5.2210 5.2210 5.2213 5.2213 5.3791 5.3791 5.3793 5.3793 5.4558 5.4558 5.4559 5.4559 k = 0.2241 0.1294 0.5179 ( 8676 PWs) bands (ev): -12.0626 -12.0626 -12.0625 -12.0625 -11.7772 -11.7772 -11.7746 -11.7746 -11.7591 -11.7591 -11.7566 -11.7566 -1.4112 -1.4112 -1.4084 -1.4084 -1.1262 -1.1262 -1.1122 -1.1122 -0.8806 -0.8806 -0.8632 -0.8632 -0.7387 -0.7387 -0.7278 -0.7278 -0.5206 -0.5206 -0.4959 -0.4959 -0.3628 -0.3628 -0.3572 -0.3572 0.4858 0.4858 0.4878 0.4878 0.7878 0.7878 0.7964 0.7964 0.9492 0.9492 0.9535 0.9535 5.2203 5.2203 5.2205 5.2205 5.3741 5.3741 5.3748 5.3748 5.4530 5.4530 5.4534 5.4534 k = 0.2414 0.1394 0.5179 ( 8672 PWs) bands (ev): -12.0562 -12.0562 -12.0561 -12.0561 -11.7821 -11.7821 -11.7794 -11.7794 -11.7610 -11.7610 -11.7585 -11.7585 -1.4234 -1.4234 -1.4204 -1.4204 -1.1383 -1.1383 -1.1238 -1.1238 -0.8901 -0.8901 -0.8727 -0.8727 -0.7323 -0.7323 -0.7215 -0.7215 -0.5009 -0.5009 -0.4763 -0.4763 -0.3458 -0.3458 -0.3403 -0.3403 0.5096 0.5096 0.5133 0.5133 0.7664 0.7664 0.7779 0.7779 0.9447 0.9447 0.9500 0.9500 5.2197 5.2197 5.2199 5.2199 5.3686 5.3686 5.3700 5.3700 5.4498 5.4498 5.4506 5.4506 k = 0.2586 0.1493 0.5179 ( 8668 PWs) bands (ev): -12.0495 -12.0495 -12.0493 -12.0493 -11.7874 -11.7874 -11.7847 -11.7847 -11.7629 -11.7629 -11.7604 -11.7604 -1.4344 -1.4344 -1.4312 -1.4312 -1.1497 -1.1497 -1.1350 -1.1350 -0.9003 -0.9003 -0.8830 -0.8830 -0.7267 -0.7267 -0.7162 -0.7162 -0.4798 -0.4798 -0.4558 -0.4558 -0.3296 -0.3296 -0.3242 -0.3242 0.5320 0.5320 0.5382 0.5382 0.7451 0.7451 0.7603 0.7603 0.9407 0.9407 0.9469 0.9469 5.2193 5.2193 5.2194 5.2194 5.3626 5.3626 5.3649 5.3649 5.4461 5.4461 5.4475 5.4475 k = 0.2759 0.1593 0.5179 ( 8656 PWs) bands (ev): -12.0425 -12.0425 -12.0422 -12.0422 -11.7929 -11.7929 -11.7902 -11.7902 -11.7648 -11.7648 -11.7623 -11.7623 -1.4443 -1.4443 -1.4410 -1.4410 -1.1604 -1.1604 -1.1456 -1.1456 -0.9107 -0.9107 -0.8936 -0.8936 -0.7218 -0.7218 -0.7121 -0.7121 -0.4580 -0.4580 -0.4350 -0.4350 -0.3141 -0.3141 -0.3090 -0.3090 0.5520 0.5520 0.5622 0.5622 0.7242 0.7242 0.7446 0.7446 0.9371 0.9371 0.9443 0.9443 5.2190 5.2190 5.2193 5.2193 5.3563 5.3563 5.3595 5.3595 5.4419 5.4419 5.4440 5.4440 k = 0.2931 0.1692 0.5179 ( 8662 PWs) bands (ev): -12.0352 -12.0352 -12.0350 -12.0350 -11.7987 -11.7987 -11.7961 -11.7961 -11.7665 -11.7665 -11.7641 -11.7641 -1.4531 -1.4531 -1.4498 -1.4498 -1.1703 -1.1703 -1.1555 -1.1555 -0.9210 -0.9210 -0.9043 -0.9043 -0.7178 -0.7178 -0.7089 -0.7089 -0.4360 -0.4360 -0.4142 -0.4142 -0.2994 -0.2994 -0.2946 -0.2946 0.5686 0.5686 0.5847 0.5847 0.7041 0.7041 0.7317 0.7317 0.9343 0.9343 0.9425 0.9425 5.2188 5.2188 5.2195 5.2195 5.3497 5.3497 5.3540 5.3540 5.4374 5.4374 5.4401 5.4401 k = 0.3103 0.1792 0.5179 ( 8676 PWs) bands (ev): -12.0278 -12.0278 -12.0275 -12.0275 -11.8048 -11.8048 -11.8023 -11.8023 -11.7681 -11.7681 -11.7659 -11.7659 -1.4609 -1.4609 -1.4576 -1.4576 -1.1792 -1.1792 -1.1646 -1.1646 -0.9311 -0.9311 -0.9148 -0.9148 -0.7145 -0.7145 -0.7064 -0.7064 -0.4144 -0.4144 -0.3939 -0.3939 -0.2856 -0.2856 -0.2811 -0.2811 0.5804 0.5804 0.6048 0.6048 0.6857 0.6857 0.7226 0.7226 0.9324 0.9324 0.9415 0.9415 5.2188 5.2188 5.2198 5.2198 5.3430 5.3430 5.3485 5.3485 5.4325 5.4325 5.4360 5.4360 k = 0.3276 0.1891 0.5179 ( 8676 PWs) bands (ev): -12.0203 -12.0203 -12.0199 -12.0199 -11.8111 -11.8111 -11.8087 -11.8087 -11.7697 -11.7697 -11.7676 -11.7676 -1.4678 -1.4678 -1.4645 -1.4645 -1.1872 -1.1872 -1.1729 -1.1729 -0.9408 -0.9408 -0.9251 -0.9251 -0.7118 -0.7118 -0.7046 -0.7046 -0.3935 -0.3935 -0.3745 -0.3745 -0.2728 -0.2728 -0.2686 -0.2686 0.5865 0.5865 0.6206 0.6206 0.6709 0.6709 0.7181 0.7181 0.9315 0.9315 0.9413 0.9413 5.2189 5.2189 5.2204 5.2204 5.3364 5.3364 5.3430 5.3430 5.4274 5.4274 5.4315 5.4315 k = 0.3448 0.1991 0.5179 ( 8676 PWs) bands (ev): -12.0126 -12.0126 -12.0123 -12.0123 -11.8175 -11.8175 -11.8152 -11.8152 -11.7711 -11.7711 -11.7692 -11.7692 -1.4738 -1.4738 -1.4705 -1.4705 -1.1941 -1.1941 -1.1804 -1.1804 -0.9500 -0.9500 -0.9350 -0.9350 -0.7096 -0.7096 -0.7033 -0.7033 -0.3737 -0.3737 -0.3563 -0.3563 -0.2609 -0.2609 -0.2571 -0.2571 0.5872 0.5872 0.6262 0.6262 0.6654 0.6654 0.7180 0.7180 0.9318 0.9318 0.9421 0.9421 5.2192 5.2192 5.2212 5.2212 5.3300 5.3300 5.3376 5.3376 5.4222 5.4222 5.4269 5.4269 k = 0.3621 0.2090 0.5179 ( 8672 PWs) bands (ev): -12.0051 -12.0051 -12.0046 -12.0046 -11.8240 -11.8240 -11.8218 -11.8218 -11.7724 -11.7724 -11.7707 -11.7707 -1.4789 -1.4789 -1.4758 -1.4758 -1.2000 -1.2000 -1.1870 -1.1870 -0.9584 -0.9584 -0.9445 -0.9445 -0.7078 -0.7078 -0.7024 -0.7024 -0.3553 -0.3553 -0.3395 -0.3395 -0.2502 -0.2502 -0.2467 -0.2467 0.5839 0.5839 0.6188 0.6188 0.6721 0.6721 0.7206 0.7206 0.9334 0.9334 0.9438 0.9438 5.2196 5.2196 5.2221 5.2221 5.3239 5.3239 5.3324 5.3324 5.4170 5.4170 5.4222 5.4222 k = 0.3793 0.2190 0.5179 ( 8680 PWs) bands (ev): -11.9976 -11.9976 -11.9971 -11.9971 -11.8304 -11.8304 -11.8284 -11.8284 -11.7736 -11.7736 -11.7720 -11.7720 -1.4832 -1.4832 -1.4803 -1.4803 -1.2048 -1.2048 -1.1928 -1.1928 -0.9662 -0.9662 -0.9533 -0.9533 -0.7064 -0.7064 -0.7017 -0.7017 -0.3385 -0.3385 -0.3245 -0.3245 -0.2405 -0.2405 -0.2374 -0.2374 0.5783 0.5783 0.6070 0.6070 0.6826 0.6826 0.7243 0.7243 0.9361 0.9361 0.9462 0.9462 5.2202 5.2202 5.2231 5.2231 5.3184 5.3184 5.3275 5.3275 5.4120 5.4120 5.4175 5.4175 k = 0.3966 0.2289 0.5179 ( 8678 PWs) bands (ev): -11.9904 -11.9904 -11.9899 -11.9899 -11.8367 -11.8367 -11.8349 -11.8349 -11.7746 -11.7746 -11.7732 -11.7732 -1.4868 -1.4868 -1.4842 -1.4842 -1.2087 -1.2087 -1.1978 -1.1978 -0.9730 -0.9730 -0.9614 -0.9614 -0.7052 -0.7052 -0.7013 -0.7013 -0.3235 -0.3235 -0.3114 -0.3114 -0.2319 -0.2319 -0.2293 -0.2293 0.5720 0.5720 0.5950 0.5950 0.6927 0.6927 0.7277 0.7277 0.9398 0.9398 0.9491 0.9491 5.2208 5.2208 5.2240 5.2240 5.3136 5.3136 5.3229 5.3229 5.4074 5.4074 5.4128 5.4128 k = 0.4138 0.2389 0.5179 ( 8672 PWs) bands (ev): -11.9836 -11.9836 -11.9831 -11.9831 -11.8427 -11.8427 -11.8411 -11.8411 -11.7754 -11.7754 -11.7743 -11.7743 -1.4897 -1.4897 -1.4875 -1.4875 -1.2116 -1.2116 -1.2020 -1.2020 -0.9788 -0.9788 -0.9688 -0.9688 -0.7043 -0.7043 -0.7011 -0.7011 -0.3104 -0.3104 -0.3002 -0.3002 -0.2246 -0.2246 -0.2224 -0.2224 0.5659 0.5659 0.5842 0.5842 0.7014 0.7014 0.7302 0.7302 0.9441 0.9441 0.9523 0.9523 5.2215 5.2215 5.2248 5.2248 5.3096 5.3096 5.3187 5.3187 5.4032 5.4032 5.4084 5.4084 k = 0.4310 0.2489 0.5179 ( 8672 PWs) bands (ev): -11.9774 -11.9774 -11.9769 -11.9769 -11.8482 -11.8482 -11.8468 -11.8468 -11.7761 -11.7761 -11.7752 -11.7752 -1.4920 -1.4920 -1.4901 -1.4901 -1.2135 -1.2135 -1.2056 -1.2056 -0.9835 -0.9835 -0.9752 -0.9752 -0.7035 -0.7035 -0.7010 -0.7010 -0.2994 -0.2994 -0.2912 -0.2912 -0.2185 -0.2185 -0.2168 -0.2168 0.5607 0.5607 0.5749 0.5749 0.7087 0.7087 0.7316 0.7316 0.9485 0.9485 0.9553 0.9553 5.2223 5.2223 5.2254 5.2254 5.3065 5.3065 5.3149 5.3149 5.3997 5.3997 5.4044 5.4044 k = 0.4483 0.2588 0.5179 ( 8660 PWs) bands (ev): -11.9720 -11.9720 -11.9716 -11.9716 -11.8529 -11.8529 -11.8518 -11.8518 -11.7766 -11.7766 -11.7759 -11.7759 -1.4937 -1.4937 -1.4922 -1.4922 -1.2147 -1.2147 -1.2086 -1.2086 -0.9870 -0.9870 -0.9806 -0.9806 -0.7029 -0.7029 -0.7010 -0.7010 -0.2905 -0.2905 -0.2843 -0.2843 -0.2137 -0.2137 -0.2124 -0.2124 0.5568 0.5568 0.5672 0.5672 0.7147 0.7147 0.7318 0.7318 0.9527 0.9527 0.9580 0.9580 5.2231 5.2231 5.2258 5.2258 5.3046 5.3046 5.3115 5.3115 5.3970 5.3970 5.4009 5.4009 k = 0.4655 0.2688 0.5179 ( 8666 PWs) bands (ev): -11.9678 -11.9678 -11.9675 -11.9675 -11.8565 -11.8565 -11.8558 -11.8558 -11.7770 -11.7770 -11.7765 -11.7765 -1.4948 -1.4948 -1.4938 -1.4938 -1.2152 -1.2152 -1.2110 -1.2110 -0.9892 -0.9892 -0.9848 -0.9848 -0.7023 -0.7023 -0.7011 -0.7011 -0.2838 -0.2838 -0.2797 -0.2797 -0.2102 -0.2102 -0.2093 -0.2093 0.5544 0.5544 0.5612 0.5612 0.7196 0.7196 0.7310 0.7310 0.9563 0.9563 0.9598 0.9598 5.2238 5.2238 5.2258 5.2258 5.3036 5.3036 5.3086 5.3086 5.3952 5.3952 5.3980 5.3980 k = 0.4828 0.2787 0.5179 ( 8658 PWs) bands (ev): -11.9651 -11.9651 -11.9650 -11.9650 -11.8588 -11.8588 -11.8584 -11.8584 -11.7771 -11.7771 -11.7769 -11.7769 -1.4954 -1.4954 -1.4948 -1.4948 -1.2150 -1.2150 -1.2129 -1.2129 -0.9901 -0.9901 -0.9879 -0.9879 -0.7019 -0.7019 -0.7013 -0.7013 -0.2794 -0.2794 -0.2773 -0.2773 -0.2080 -0.2080 -0.2075 -0.2075 0.5535 0.5535 0.5569 0.5569 0.7236 0.7236 0.7293 0.7293 0.9589 0.9589 0.9607 0.9607 5.2246 5.2246 5.2256 5.2256 5.3037 5.3037 5.3063 5.3063 5.3945 5.3945 5.3959 5.3959 k = 0.5000 0.2887 0.5179 ( 8656 PWs) bands (ev): -11.9641 -11.9641 -11.9641 -11.9641 -11.8594 -11.8594 -11.8594 -11.8594 -11.7771 -11.7771 -11.7771 -11.7771 -1.4954 -1.4954 -1.4954 -1.4954 -1.2142 -1.2142 -1.2142 -1.2142 -0.9897 -0.9897 -0.9897 -0.9897 -0.7016 -0.7016 -0.7016 -0.7016 -0.2772 -0.2772 -0.2772 -0.2772 -0.2071 -0.2071 -0.2071 -0.2071 0.5544 0.5544 0.5544 0.5544 0.7268 0.7268 0.7268 0.7268 0.9604 0.9604 0.9604 0.9604 5.2252 5.2252 5.2252 5.2252 5.3046 5.3046 5.3046 5.3046 5.3947 5.3947 5.3947 5.3947 k = 0.5000 0.2887 0.5179 ( 8656 PWs) bands (ev): -11.9641 -11.9641 -11.9641 -11.9641 -11.8594 -11.8594 -11.8594 -11.8594 -11.7771 -11.7771 -11.7771 -11.7771 -1.4954 -1.4954 -1.4954 -1.4954 -1.2142 -1.2142 -1.2142 -1.2142 -0.9897 -0.9897 -0.9897 -0.9897 -0.7016 -0.7016 -0.7016 -0.7016 -0.2772 -0.2772 -0.2772 -0.2772 -0.2071 -0.2071 -0.2071 -0.2071 0.5544 0.5544 0.5544 0.5544 0.7268 0.7268 0.7268 0.7268 0.9604 0.9604 0.9604 0.9604 5.2252 5.2252 5.2252 5.2252 5.3046 5.3046 5.3046 5.3046 5.3947 5.3947 5.3947 5.3947 k = 0.4902 0.3057 0.5179 ( 8660 PWs) bands (ev): -11.9640 -11.9640 -11.9640 -11.9640 -11.8593 -11.8593 -11.8593 -11.8593 -11.7773 -11.7773 -11.7773 -11.7773 -1.4947 -1.4947 -1.4947 -1.4947 -1.2142 -1.2142 -1.2142 -1.2142 -0.9921 -0.9921 -0.9921 -0.9921 -0.6991 -0.6991 -0.6991 -0.6991 -0.2781 -0.2781 -0.2781 -0.2781 -0.2072 -0.2072 -0.2072 -0.2072 0.5549 0.5549 0.5549 0.5549 0.7266 0.7266 0.7266 0.7266 0.9609 0.9609 0.9609 0.9609 5.2250 5.2250 5.2250 5.2250 5.3046 5.3046 5.3046 5.3046 5.3945 5.3945 5.3945 5.3945 k = 0.4804 0.3226 0.5179 ( 8650 PWs) bands (ev): -11.9636 -11.9636 -11.9636 -11.9636 -11.8590 -11.8590 -11.8590 -11.8590 -11.7781 -11.7781 -11.7781 -11.7781 -1.4928 -1.4928 -1.4928 -1.4928 -1.2144 -1.2144 -1.2144 -1.2144 -0.9994 -0.9994 -0.9994 -0.9994 -0.6921 -0.6921 -0.6921 -0.6921 -0.2809 -0.2809 -0.2809 -0.2809 -0.2074 -0.2074 -0.2074 -0.2074 0.5565 0.5565 0.5565 0.5565 0.7259 0.7259 0.7259 0.7259 0.9624 0.9624 0.9624 0.9624 5.2246 5.2246 5.2246 5.2246 5.3044 5.3044 5.3044 5.3044 5.3939 5.3939 5.3939 5.3939 k = 0.4706 0.3396 0.5179 ( 8646 PWs) bands (ev): -11.9629 -11.9629 -11.9629 -11.9629 -11.8585 -11.8585 -11.8585 -11.8585 -11.7794 -11.7794 -11.7794 -11.7794 -1.4897 -1.4897 -1.4897 -1.4897 -1.2146 -1.2146 -1.2146 -1.2146 -1.0106 -1.0106 -1.0106 -1.0106 -0.6811 -0.6811 -0.6811 -0.6811 -0.2853 -0.2853 -0.2853 -0.2853 -0.2078 -0.2078 -0.2078 -0.2078 0.5590 0.5590 0.5590 0.5590 0.7249 0.7249 0.7249 0.7249 0.9649 0.9649 0.9649 0.9649 5.2238 5.2238 5.2238 5.2238 5.3042 5.3042 5.3042 5.3042 5.3930 5.3930 5.3930 5.3930 k = 0.4608 0.3566 0.5179 ( 8636 PWs) bands (ev): -11.9619 -11.9619 -11.9619 -11.9619 -11.8577 -11.8577 -11.8577 -11.8577 -11.7811 -11.7811 -11.7811 -11.7811 -1.4854 -1.4854 -1.4854 -1.4854 -1.2150 -1.2150 -1.2150 -1.2150 -1.0250 -1.0250 -1.0250 -1.0250 -0.6670 -0.6670 -0.6670 -0.6670 -0.2914 -0.2914 -0.2914 -0.2914 -0.2084 -0.2084 -0.2084 -0.2084 0.5625 0.5625 0.5625 0.5625 0.7234 0.7234 0.7234 0.7234 0.9682 0.9682 0.9682 0.9682 5.2229 5.2229 5.2229 5.2229 5.3039 5.3039 5.3039 5.3039 5.3917 5.3917 5.3917 5.3917 k = 0.4510 0.3736 0.5179 ( 8644 PWs) bands (ev): -11.9607 -11.9607 -11.9607 -11.9607 -11.8567 -11.8567 -11.8567 -11.8567 -11.7834 -11.7834 -11.7834 -11.7834 -1.4799 -1.4799 -1.4799 -1.4799 -1.2154 -1.2154 -1.2154 -1.2154 -1.0417 -1.0417 -1.0417 -1.0417 -0.6508 -0.6508 -0.6508 -0.6508 -0.2990 -0.2990 -0.2990 -0.2990 -0.2090 -0.2090 -0.2090 -0.2090 0.5667 0.5667 0.5667 0.5667 0.7215 0.7215 0.7215 0.7215 0.9724 0.9724 0.9724 0.9724 5.2217 5.2217 5.2217 5.2217 5.3035 5.3035 5.3035 5.3035 5.3901 5.3901 5.3901 5.3901 k = 0.4412 0.3906 0.5179 ( 8652 PWs) bands (ev): -11.9593 -11.9593 -11.9593 -11.9593 -11.8556 -11.8556 -11.8556 -11.8556 -11.7861 -11.7861 -11.7861 -11.7861 -1.4734 -1.4734 -1.4734 -1.4734 -1.2159 -1.2159 -1.2159 -1.2159 -1.0599 -1.0599 -1.0599 -1.0599 -0.6330 -0.6330 -0.6330 -0.6330 -0.3080 -0.3080 -0.3080 -0.3080 -0.2097 -0.2097 -0.2097 -0.2097 0.5715 0.5715 0.5715 0.5715 0.7192 0.7192 0.7192 0.7192 0.9772 0.9772 0.9772 0.9772 5.2204 5.2204 5.2204 5.2204 5.3029 5.3029 5.3029 5.3029 5.3882 5.3882 5.3882 5.3882 k = 0.4314 0.4075 0.5179 ( 8660 PWs) bands (ev): -11.9576 -11.9576 -11.9576 -11.9576 -11.8542 -11.8542 -11.8542 -11.8542 -11.7892 -11.7892 -11.7892 -11.7892 -1.4658 -1.4658 -1.4658 -1.4658 -1.2165 -1.2165 -1.2165 -1.2165 -1.0790 -1.0790 -1.0790 -1.0790 -0.6143 -0.6143 -0.6143 -0.6143 -0.3181 -0.3181 -0.3181 -0.3181 -0.2105 -0.2105 -0.2105 -0.2105 0.5769 0.5769 0.5769 0.5769 0.7166 0.7166 0.7166 0.7166 0.9825 0.9825 0.9825 0.9825 5.2189 5.2189 5.2189 5.2189 5.3023 5.3023 5.3023 5.3023 5.3862 5.3862 5.3862 5.3862 k = 0.4216 0.4245 0.5179 ( 8656 PWs) bands (ev): -11.9558 -11.9558 -11.9558 -11.9558 -11.8526 -11.8526 -11.8526 -11.8526 -11.7927 -11.7927 -11.7927 -11.7927 -1.4574 -1.4574 -1.4574 -1.4574 -1.2171 -1.2171 -1.2171 -1.2171 -1.0986 -1.0986 -1.0986 -1.0986 -0.5952 -0.5952 -0.5952 -0.5952 -0.3291 -0.3291 -0.3291 -0.3291 -0.2113 -0.2113 -0.2113 -0.2113 0.5827 0.5827 0.5827 0.5827 0.7135 0.7135 0.7135 0.7135 0.9882 0.9882 0.9882 0.9882 5.2175 5.2175 5.2175 5.2175 5.3016 5.3016 5.3016 5.3016 5.3840 5.3840 5.3840 5.3840 k = 0.4118 0.4415 0.5179 ( 8664 PWs) bands (ev): -11.9538 -11.9538 -11.9538 -11.9538 -11.8509 -11.8509 -11.8509 -11.8509 -11.7965 -11.7965 -11.7965 -11.7965 -1.4482 -1.4482 -1.4482 -1.4482 -1.2178 -1.2178 -1.2178 -1.2178 -1.1182 -1.1182 -1.1182 -1.1182 -0.5758 -0.5758 -0.5758 -0.5758 -0.3409 -0.3409 -0.3409 -0.3409 -0.2122 -0.2122 -0.2122 -0.2122 0.5886 0.5886 0.5886 0.5886 0.7101 0.7101 0.7101 0.7101 0.9941 0.9941 0.9941 0.9941 5.2160 5.2160 5.2160 5.2160 5.3007 5.3007 5.3007 5.3007 5.3817 5.3817 5.3817 5.3817 k = 0.4020 0.4585 0.5179 ( 8664 PWs) bands (ev): -11.9517 -11.9517 -11.9517 -11.9517 -11.8490 -11.8490 -11.8490 -11.8490 -11.8006 -11.8006 -11.8006 -11.8006 -1.4385 -1.4385 -1.4385 -1.4385 -1.2186 -1.2186 -1.2186 -1.2186 -1.1373 -1.1373 -1.1373 -1.1373 -0.5567 -0.5567 -0.5567 -0.5567 -0.3531 -0.3531 -0.3531 -0.3531 -0.2131 -0.2131 -0.2131 -0.2131 0.5946 0.5946 0.5946 0.5946 0.7065 0.7065 0.7065 0.7065 1.0000 1.0000 1.0000 1.0000 5.2147 5.2147 5.2147 5.2147 5.2998 5.2998 5.2998 5.2998 5.3794 5.3794 5.3794 5.3794 k = 0.3922 0.4755 0.5179 ( 8660 PWs) bands (ev): -11.9496 -11.9496 -11.9496 -11.9496 -11.8469 -11.8469 -11.8469 -11.8469 -11.8049 -11.8049 -11.8049 -11.8049 -1.4284 -1.4284 -1.4284 -1.4284 -1.2194 -1.2194 -1.2194 -1.2194 -1.1557 -1.1557 -1.1557 -1.1557 -0.5379 -0.5379 -0.5379 -0.5379 -0.3657 -0.3657 -0.3657 -0.3657 -0.2139 -0.2139 -0.2139 -0.2139 0.6005 0.6005 0.6005 0.6005 0.7027 0.7027 0.7027 0.7027 1.0058 1.0058 1.0058 1.0058 5.2134 5.2134 5.2134 5.2134 5.2989 5.2989 5.2989 5.2989 5.3773 5.3773 5.3773 5.3773 k = 0.3824 0.4924 0.5179 ( 8660 PWs) bands (ev): -11.9475 -11.9475 -11.9475 -11.9475 -11.8446 -11.8446 -11.8446 -11.8446 -11.8093 -11.8093 -11.8093 -11.8093 -1.4184 -1.4184 -1.4184 -1.4184 -1.2202 -1.2202 -1.2202 -1.2202 -1.1728 -1.1728 -1.1728 -1.1728 -0.5198 -0.5198 -0.5198 -0.5198 -0.3784 -0.3784 -0.3784 -0.3784 -0.2148 -0.2148 -0.2148 -0.2148 0.6061 0.6061 0.6061 0.6061 0.6988 0.6988 0.6988 0.6988 1.0111 1.0111 1.0111 1.0111 5.2123 5.2123 5.2123 5.2123 5.2979 5.2979 5.2979 5.2979 5.3752 5.3752 5.3752 5.3752 k = 0.3725 0.5094 0.5179 ( 8652 PWs) bands (ev): -11.9455 -11.9455 -11.9455 -11.9455 -11.8423 -11.8423 -11.8423 -11.8423 -11.8137 -11.8137 -11.8137 -11.8137 -1.4087 -1.4087 -1.4087 -1.4087 -1.2212 -1.2212 -1.2212 -1.2212 -1.1881 -1.1881 -1.1881 -1.1881 -0.5026 -0.5026 -0.5026 -0.5026 -0.3911 -0.3911 -0.3911 -0.3911 -0.2156 -0.2156 -0.2156 -0.2156 0.6112 0.6112 0.6112 0.6112 0.6951 0.6951 0.6951 0.6951 1.0158 1.0158 1.0158 1.0158 5.2114 5.2114 5.2114 5.2114 5.2969 5.2969 5.2969 5.2969 5.3734 5.3734 5.3734 5.3734 k = 0.3627 0.5264 0.5179 ( 8648 PWs) bands (ev): -11.9438 -11.9438 -11.9438 -11.9438 -11.8398 -11.8398 -11.8398 -11.8398 -11.8180 -11.8180 -11.8180 -11.8180 -1.4001 -1.4001 -1.4001 -1.4001 -1.2224 -1.2224 -1.2224 -1.2224 -1.2008 -1.2008 -1.2008 -1.2008 -0.4866 -0.4866 -0.4866 -0.4866 -0.4033 -0.4033 -0.4033 -0.4033 -0.2162 -0.2162 -0.2162 -0.2162 0.6156 0.6156 0.6156 0.6156 0.6918 0.6918 0.6918 0.6918 1.0197 1.0197 1.0197 1.0197 5.2108 5.2108 5.2108 5.2108 5.2961 5.2961 5.2961 5.2961 5.3719 5.3719 5.3719 5.3719 k = 0.3529 0.5434 0.5179 ( 8652 PWs) bands (ev): -11.9423 -11.9423 -11.9423 -11.9423 -11.8374 -11.8374 -11.8374 -11.8374 -11.8219 -11.8219 -11.8219 -11.8219 -1.3931 -1.3931 -1.3931 -1.3931 -1.2242 -1.2242 -1.2242 -1.2242 -1.2098 -1.2098 -1.2098 -1.2098 -0.4722 -0.4722 -0.4722 -0.4722 -0.4149 -0.4149 -0.4149 -0.4149 -0.2168 -0.2168 -0.2168 -0.2168 0.6190 0.6190 0.6190 0.6190 0.6891 0.6891 0.6891 0.6891 1.0227 1.0227 1.0227 1.0227 5.2103 5.2103 5.2103 5.2103 5.2954 5.2954 5.2954 5.2954 5.3708 5.3708 5.3708 5.3708 k = 0.3431 0.5604 0.5179 ( 8654 PWs) bands (ev): -11.9413 -11.9413 -11.9413 -11.9413 -11.8353 -11.8353 -11.8353 -11.8353 -11.8251 -11.8251 -11.8251 -11.8251 -1.3886 -1.3886 -1.3886 -1.3886 -1.2265 -1.2265 -1.2265 -1.2265 -1.2144 -1.2144 -1.2144 -1.2144 -0.4607 -0.4607 -0.4607 -0.4607 -0.4246 -0.4246 -0.4246 -0.4246 -0.2172 -0.2172 -0.2172 -0.2172 0.6211 0.6211 0.6211 0.6211 0.6873 0.6873 0.6873 0.6873 1.0245 1.0245 1.0245 1.0245 5.2100 5.2100 5.2100 5.2100 5.2949 5.2949 5.2949 5.2949 5.3700 5.3700 5.3700 5.3700 k = 0.3333 0.5774 0.5179 ( 8646 PWs) bands (ev): -11.9410 -11.9410 -11.9410 -11.9410 -11.8343 -11.8343 -11.8343 -11.8343 -11.8264 -11.8264 -11.8264 -11.8264 -1.3870 -1.3870 -1.3870 -1.3870 -1.2276 -1.2276 -1.2276 -1.2276 -1.2157 -1.2157 -1.2157 -1.2157 -0.4557 -0.4557 -0.4557 -0.4557 -0.4290 -0.4290 -0.4290 -0.4290 -0.2173 -0.2173 -0.2173 -0.2173 0.6218 0.6218 0.6218 0.6218 0.6868 0.6868 0.6868 0.6868 1.0252 1.0252 1.0252 1.0252 5.2099 5.2099 5.2099 5.2099 5.2947 5.2947 5.2947 5.2947 5.3698 5.3698 5.3698 5.3698 k = 0.3333 0.5774 0.5179 ( 8646 PWs) bands (ev): -11.9410 -11.9410 -11.9410 -11.9410 -11.8343 -11.8343 -11.8343 -11.8343 -11.8264 -11.8264 -11.8264 -11.8264 -1.3870 -1.3870 -1.3870 -1.3870 -1.2276 -1.2276 -1.2276 -1.2276 -1.2157 -1.2157 -1.2157 -1.2157 -0.4557 -0.4557 -0.4557 -0.4557 -0.4290 -0.4290 -0.4290 -0.4290 -0.2173 -0.2173 -0.2173 -0.2173 0.6218 0.6218 0.6218 0.6218 0.6868 0.6868 0.6868 0.6868 1.0252 1.0252 1.0252 1.0252 5.2099 5.2099 5.2099 5.2099 5.2947 5.2947 5.2947 5.2947 5.3698 5.3698 5.3698 5.3698 k = 0.3232 0.5599 0.5179 ( 8646 PWs) bands (ev): -11.9414 -11.9414 -11.9414 -11.9414 -11.8351 -11.8351 -11.8351 -11.8351 -11.8252 -11.8252 -11.8252 -11.8252 -1.3886 -1.3886 -1.3886 -1.3886 -1.2264 -1.2264 -1.2264 -1.2264 -1.2144 -1.2144 -1.2144 -1.2144 -0.4602 -0.4602 -0.4602 -0.4602 -0.4252 -0.4252 -0.4252 -0.4252 -0.2172 -0.2172 -0.2172 -0.2172 0.6211 0.6211 0.6211 0.6211 0.6873 0.6873 0.6873 0.6873 1.0245 1.0245 1.0245 1.0245 5.2100 5.2100 5.2100 5.2100 5.2949 5.2949 5.2949 5.2949 5.3701 5.3701 5.3701 5.3701 k = 0.3131 0.5424 0.5179 ( 8654 PWs) bands (ev): -11.9428 -11.9428 -11.9428 -11.9428 -11.8363 -11.8363 -11.8363 -11.8363 -11.8225 -11.8225 -11.8225 -11.8225 -1.3930 -1.3930 -1.3930 -1.3930 -1.2241 -1.2241 -1.2241 -1.2241 -1.2097 -1.2097 -1.2097 -1.2097 -0.4690 -0.4690 -0.4690 -0.4690 -0.4186 -0.4186 -0.4186 -0.4186 -0.2167 -0.2167 -0.2167 -0.2167 0.6193 0.6193 0.6193 0.6193 0.6889 0.6889 0.6889 0.6889 1.0223 1.0223 1.0223 1.0223 5.2102 5.2102 5.2102 5.2102 5.2956 5.2956 5.2956 5.2956 5.3709 5.3709 5.3709 5.3709 k = 0.3030 0.5249 0.5179 ( 8642 PWs) bands (ev): -11.9452 -11.9452 -11.9452 -11.9452 -11.8369 -11.8369 -11.8369 -11.8369 -11.8194 -11.8194 -11.8194 -11.8194 -1.3995 -1.3995 -1.3995 -1.3995 -1.2221 -1.2221 -1.2221 -1.2221 -1.2009 -1.2009 -1.2009 -1.2009 -0.4786 -0.4786 -0.4786 -0.4786 -0.4131 -0.4131 -0.4131 -0.4131 -0.2159 -0.2159 -0.2159 -0.2159 0.6168 0.6168 0.6168 0.6168 0.6912 0.6912 0.6912 0.6912 1.0187 1.0187 1.0187 1.0187 5.2105 5.2105 5.2105 5.2105 5.2968 5.2968 5.2968 5.2968 5.3725 5.3725 5.3725 5.3725 k = 0.2929 0.5074 0.5179 ( 8642 PWs) bands (ev): -11.9487 -11.9487 -11.9487 -11.9487 -11.8367 -11.8367 -11.8367 -11.8367 -11.8161 -11.8161 -11.8161 -11.8161 -1.4071 -1.4071 -1.4071 -1.4071 -1.2203 -1.2203 -1.2203 -1.2203 -1.1890 -1.1890 -1.1890 -1.1890 -0.4880 -0.4880 -0.4880 -0.4880 -0.4096 -0.4096 -0.4096 -0.4096 -0.2148 -0.2148 -0.2148 -0.2148 0.6142 0.6142 0.6142 0.6142 0.6936 0.6936 0.6936 0.6936 1.0138 1.0138 1.0138 1.0138 5.2108 5.2108 5.2108 5.2108 5.2986 5.2986 5.2986 5.2986 5.3746 5.3746 5.3746 5.3746 k = 0.2828 0.4899 0.5179 ( 8650 PWs) bands (ev): -11.9532 -11.9532 -11.9532 -11.9532 -11.8355 -11.8355 -11.8355 -11.8355 -11.8126 -11.8126 -11.8126 -11.8126 -1.4150 -1.4150 -1.4150 -1.4150 -1.2183 -1.2183 -1.2183 -1.2183 -1.1750 -1.1750 -1.1750 -1.1750 -0.4971 -0.4971 -0.4971 -0.4971 -0.4085 -0.4085 -0.4085 -0.4085 -0.2137 -0.2137 -0.2137 -0.2137 0.6119 0.6119 0.6119 0.6119 0.6958 0.6958 0.6958 0.6958 1.0076 1.0076 1.0076 1.0076 5.2111 5.2111 5.2111 5.2111 5.3009 5.3009 5.3009 5.3009 5.3775 5.3775 5.3775 5.3775 k = 0.2727 0.4724 0.5179 ( 8652 PWs) bands (ev): -11.9586 -11.9586 -11.9586 -11.9586 -11.8336 -11.8336 -11.8336 -11.8336 -11.8090 -11.8090 -11.8090 -11.8090 -1.4229 -1.4229 -1.4229 -1.4229 -1.2160 -1.2160 -1.2160 -1.2160 -1.1596 -1.1596 -1.1596 -1.1596 -0.5056 -0.5056 -0.5056 -0.5056 -0.4099 -0.4099 -0.4099 -0.4099 -0.2128 -0.2128 -0.2128 -0.2128 0.6103 0.6103 0.6103 0.6103 0.6975 0.6975 0.6975 0.6975 1.0003 1.0003 1.0003 1.0003 5.2115 5.2115 5.2115 5.2115 5.3038 5.3038 5.3038 5.3038 5.3809 5.3809 5.3809 5.3809 k = 0.2626 0.4549 0.5179 ( 8648 PWs) bands (ev): -11.9647 -11.9647 -11.9647 -11.9647 -11.8309 -11.8309 -11.8309 -11.8309 -11.8054 -11.8054 -11.8054 -11.8054 -1.4302 -1.4302 -1.4302 -1.4302 -1.2132 -1.2132 -1.2132 -1.2132 -1.1432 -1.1432 -1.1432 -1.1432 -0.5135 -0.5135 -0.5135 -0.5135 -0.4137 -0.4137 -0.4137 -0.4137 -0.2124 -0.2124 -0.2124 -0.2124 0.6098 0.6098 0.6098 0.6098 0.6982 0.6982 0.6982 0.6982 0.9923 0.9923 0.9923 0.9923 5.2118 5.2118 5.2118 5.2118 5.3073 5.3073 5.3073 5.3073 5.3850 5.3850 5.3850 5.3850 k = 0.2525 0.4374 0.5179 ( 8664 PWs) bands (ev): -11.9714 -11.9714 -11.9714 -11.9714 -11.8276 -11.8276 -11.8276 -11.8276 -11.8018 -11.8018 -11.8018 -11.8018 -1.4367 -1.4367 -1.4367 -1.4367 -1.2098 -1.2098 -1.2098 -1.2098 -1.1262 -1.1262 -1.1262 -1.1262 -0.5210 -0.5210 -0.5210 -0.5210 -0.4199 -0.4199 -0.4199 -0.4199 -0.2129 -0.2129 -0.2129 -0.2129 0.6107 0.6107 0.6107 0.6107 0.6978 0.6978 0.6978 0.6978 0.9838 0.9838 0.9838 0.9838 5.2121 5.2121 5.2121 5.2121 5.3112 5.3112 5.3112 5.3112 5.3896 5.3896 5.3896 5.3896 k = 0.2424 0.4199 0.5179 ( 8680 PWs) bands (ev): -11.9786 -11.9786 -11.9786 -11.9786 -11.8238 -11.8238 -11.8238 -11.8238 -11.7981 -11.7981 -11.7981 -11.7981 -1.4421 -1.4421 -1.4421 -1.4421 -1.2058 -1.2058 -1.2058 -1.2058 -1.1089 -1.1089 -1.1089 -1.1089 -0.5280 -0.5280 -0.5280 -0.5280 -0.4284 -0.4284 -0.4284 -0.4284 -0.2145 -0.2145 -0.2145 -0.2145 0.6130 0.6130 0.6130 0.6130 0.6959 0.6959 0.6959 0.6959 0.9752 0.9752 0.9752 0.9752 5.2123 5.2123 5.2123 5.2123 5.3157 5.3157 5.3157 5.3157 5.3947 5.3947 5.3947 5.3947 k = 0.2323 0.4024 0.5179 ( 8674 PWs) bands (ev): -11.9862 -11.9862 -11.9862 -11.9862 -11.8196 -11.8196 -11.8196 -11.8196 -11.7944 -11.7944 -11.7944 -11.7944 -1.4464 -1.4464 -1.4464 -1.4464 -1.2011 -1.2011 -1.2011 -1.2011 -1.0913 -1.0913 -1.0913 -1.0913 -0.5344 -0.5344 -0.5344 -0.5344 -0.4389 -0.4389 -0.4389 -0.4389 -0.2176 -0.2176 -0.2176 -0.2176 0.6167 0.6167 0.6167 0.6167 0.6924 0.6924 0.6924 0.6924 0.9670 0.9670 0.9670 0.9670 5.2126 5.2126 5.2126 5.2126 5.3205 5.3205 5.3205 5.3205 5.4002 5.4002 5.4002 5.4002 k = 0.2222 0.3849 0.5179 ( 8682 PWs) bands (ev): -11.9939 -11.9939 -11.9939 -11.9939 -11.8152 -11.8152 -11.8152 -11.8152 -11.7908 -11.7908 -11.7908 -11.7908 -1.4494 -1.4494 -1.4494 -1.4494 -1.1958 -1.1958 -1.1958 -1.1958 -1.0735 -1.0735 -1.0735 -1.0735 -0.5406 -0.5406 -0.5406 -0.5406 -0.4514 -0.4514 -0.4514 -0.4514 -0.2224 -0.2224 -0.2224 -0.2224 0.6213 0.6213 0.6213 0.6213 0.6876 0.6876 0.6876 0.6876 0.9597 0.9597 0.9597 0.9597 5.2129 5.2129 5.2129 5.2129 5.3257 5.3257 5.3257 5.3257 5.4059 5.4059 5.4059 5.4059 k = 0.2121 0.3674 0.5179 ( 8682 PWs) bands (ev): -12.0018 -12.0018 -12.0018 -12.0018 -11.8106 -11.8106 -11.8106 -11.8106 -11.7871 -11.7871 -11.7871 -11.7871 -1.4510 -1.4510 -1.4510 -1.4510 -1.1897 -1.1897 -1.1897 -1.1897 -1.0557 -1.0557 -1.0557 -1.0557 -0.5464 -0.5464 -0.5464 -0.5464 -0.4656 -0.4656 -0.4656 -0.4656 -0.2291 -0.2291 -0.2291 -0.2291 0.6255 0.6255 0.6255 0.6255 0.6827 0.6827 0.6827 0.6827 0.9535 0.9535 0.9535 0.9535 5.2133 5.2133 5.2133 5.2133 5.3311 5.3311 5.3311 5.3311 5.4118 5.4118 5.4118 5.4118 k = 0.2020 0.3499 0.5179 ( 8688 PWs) bands (ev): -12.0097 -12.0097 -12.0097 -12.0097 -11.8059 -11.8059 -11.8059 -11.8059 -11.7836 -11.7836 -11.7836 -11.7836 -1.4511 -1.4511 -1.4511 -1.4511 -1.1829 -1.1829 -1.1829 -1.1829 -1.0380 -1.0380 -1.0380 -1.0380 -0.5520 -0.5520 -0.5520 -0.5520 -0.4813 -0.4813 -0.4813 -0.4813 -0.2377 -0.2377 -0.2377 -0.2377 0.6261 0.6261 0.6261 0.6261 0.6807 0.6807 0.6807 0.6807 0.9488 0.9488 0.9488 0.9488 5.2137 5.2137 5.2137 5.2137 5.3368 5.3368 5.3368 5.3368 5.4177 5.4177 5.4177 5.4177 k = 0.1919 0.3324 0.5179 ( 8680 PWs) bands (ev): -12.0177 -12.0177 -12.0177 -12.0177 -11.8011 -11.8011 -11.8011 -11.8011 -11.7800 -11.7800 -11.7800 -11.7800 -1.4498 -1.4498 -1.4498 -1.4498 -1.1753 -1.1753 -1.1753 -1.1753 -1.0203 -1.0203 -1.0203 -1.0203 -0.5578 -0.5578 -0.5578 -0.5578 -0.4983 -0.4983 -0.4983 -0.4983 -0.2483 -0.2483 -0.2483 -0.2483 0.6195 0.6195 0.6195 0.6195 0.6851 0.6851 0.6851 0.6851 0.9455 0.9455 0.9455 0.9455 5.2142 5.2142 5.2142 5.2142 5.3425 5.3425 5.3425 5.3425 5.4235 5.4235 5.4235 5.4235 k = 0.1818 0.3149 0.5179 ( 8692 PWs) bands (ev): -12.0255 -12.0255 -12.0255 -12.0255 -11.7964 -11.7964 -11.7964 -11.7964 -11.7766 -11.7766 -11.7766 -11.7766 -1.4469 -1.4469 -1.4469 -1.4469 -1.1670 -1.1670 -1.1670 -1.1670 -1.0027 -1.0027 -1.0027 -1.0027 -0.5642 -0.5642 -0.5642 -0.5642 -0.5159 -0.5159 -0.5159 -0.5159 -0.2607 -0.2607 -0.2607 -0.2607 0.6060 0.6060 0.6060 0.6060 0.6957 0.6957 0.6957 0.6957 0.9438 0.9438 0.9438 0.9438 5.2148 5.2148 5.2148 5.2148 5.3483 5.3483 5.3483 5.3483 5.4291 5.4291 5.4291 5.4291 k = 0.1717 0.2974 0.5179 ( 8684 PWs) bands (ev): -12.0331 -12.0331 -12.0331 -12.0331 -11.7917 -11.7917 -11.7917 -11.7917 -11.7732 -11.7732 -11.7732 -11.7732 -1.4425 -1.4425 -1.4425 -1.4425 -1.1580 -1.1580 -1.1580 -1.1580 -0.9853 -0.9853 -0.9853 -0.9853 -0.5723 -0.5723 -0.5723 -0.5723 -0.5328 -0.5328 -0.5328 -0.5328 -0.2748 -0.2748 -0.2748 -0.2748 0.5878 0.5878 0.5878 0.5878 0.7105 0.7105 0.7105 0.7105 0.9435 0.9435 0.9435 0.9435 5.2154 5.2154 5.2154 5.2154 5.3540 5.3540 5.3540 5.3540 5.4344 5.4344 5.4344 5.4344 k = 0.1616 0.2799 0.5179 ( 8688 PWs) bands (ev): -12.0406 -12.0406 -12.0406 -12.0406 -11.7871 -11.7871 -11.7871 -11.7871 -11.7700 -11.7700 -11.7700 -11.7700 -1.4365 -1.4365 -1.4365 -1.4365 -1.1484 -1.1484 -1.1484 -1.1484 -0.9682 -0.9682 -0.9682 -0.9682 -0.5841 -0.5841 -0.5841 -0.5841 -0.5470 -0.5470 -0.5470 -0.5470 -0.2904 -0.2904 -0.2904 -0.2904 0.5664 0.5664 0.5664 0.5664 0.7278 0.7278 0.7278 0.7278 0.9443 0.9443 0.9443 0.9443 5.2162 5.2162 5.2162 5.2162 5.3597 5.3597 5.3597 5.3597 5.4394 5.4394 5.4394 5.4394 k = 0.1515 0.2624 0.5179 ( 8672 PWs) bands (ev): -12.0478 -12.0478 -12.0478 -12.0478 -11.7826 -11.7826 -11.7826 -11.7826 -11.7668 -11.7668 -11.7668 -11.7668 -1.4289 -1.4289 -1.4289 -1.4289 -1.1381 -1.1381 -1.1381 -1.1381 -0.9514 -0.9514 -0.9514 -0.9514 -0.6010 -0.6010 -0.6010 -0.6010 -0.5569 -0.5569 -0.5569 -0.5569 -0.3073 -0.3073 -0.3073 -0.3073 0.5430 0.5430 0.5430 0.5430 0.7468 0.7468 0.7468 0.7468 0.9462 0.9462 0.9462 0.9462 5.2171 5.2171 5.2171 5.2171 5.3651 5.3651 5.3651 5.3651 5.4439 5.4439 5.4439 5.4439 k = 0.1414 0.2449 0.5179 ( 8676 PWs) bands (ev): -12.0547 -12.0547 -12.0547 -12.0547 -11.7783 -11.7783 -11.7783 -11.7783 -11.7637 -11.7637 -11.7637 -11.7637 -1.4198 -1.4198 -1.4198 -1.4198 -1.1274 -1.1274 -1.1274 -1.1274 -0.9351 -0.9351 -0.9351 -0.9351 -0.6216 -0.6216 -0.6216 -0.6216 -0.5636 -0.5636 -0.5636 -0.5636 -0.3254 -0.3254 -0.3254 -0.3254 0.5182 0.5182 0.5182 0.5182 0.7668 0.7668 0.7668 0.7668 0.9489 0.9489 0.9489 0.9489 5.2181 5.2181 5.2181 5.2181 5.3703 5.3703 5.3703 5.3703 5.4479 5.4479 5.4479 5.4479 k = 0.1313 0.2274 0.5179 ( 8678 PWs) bands (ev): -12.0614 -12.0614 -12.0614 -12.0614 -11.7742 -11.7742 -11.7742 -11.7742 -11.7608 -11.7608 -11.7608 -11.7608 -1.4091 -1.4091 -1.4091 -1.4091 -1.1161 -1.1161 -1.1161 -1.1161 -0.9195 -0.9195 -0.9195 -0.9195 -0.6440 -0.6440 -0.6440 -0.6440 -0.5687 -0.5687 -0.5687 -0.5687 -0.3444 -0.3444 -0.3444 -0.3444 0.4927 0.4927 0.4927 0.4927 0.7874 0.7874 0.7874 0.7874 0.9523 0.9523 0.9523 0.9523 5.2191 5.2191 5.2191 5.2191 5.3751 5.3751 5.3751 5.3751 5.4515 5.4515 5.4515 5.4515 k = 0.1212 0.2099 0.5179 ( 8682 PWs) bands (ev): -12.0676 -12.0676 -12.0676 -12.0676 -11.7703 -11.7703 -11.7703 -11.7703 -11.7580 -11.7580 -11.7580 -11.7580 -1.3970 -1.3970 -1.3970 -1.3970 -1.1046 -1.1046 -1.1046 -1.1046 -0.9052 -0.9052 -0.9052 -0.9052 -0.6668 -0.6668 -0.6668 -0.6668 -0.5729 -0.5729 -0.5729 -0.5729 -0.3642 -0.3642 -0.3642 -0.3642 0.4669 0.4669 0.4669 0.4669 0.8079 0.8079 0.8079 0.8079 0.9562 0.9562 0.9562 0.9562 5.2202 5.2202 5.2202 5.2202 5.3796 5.3796 5.3796 5.3796 5.4545 5.4545 5.4545 5.4545 k = 0.1111 0.1925 0.5179 ( 8674 PWs) bands (ev): -12.0735 -12.0735 -12.0735 -12.0735 -11.7667 -11.7667 -11.7667 -11.7667 -11.7554 -11.7554 -11.7554 -11.7554 -1.3834 -1.3834 -1.3834 -1.3834 -1.0928 -1.0928 -1.0928 -1.0928 -0.8929 -0.8929 -0.8929 -0.8929 -0.6886 -0.6886 -0.6886 -0.6886 -0.5767 -0.5767 -0.5767 -0.5767 -0.3846 -0.3846 -0.3846 -0.3846 0.4412 0.4412 0.4412 0.4412 0.8281 0.8281 0.8281 0.8281 0.9605 0.9605 0.9605 0.9605 5.2214 5.2214 5.2214 5.2214 5.3836 5.3836 5.3836 5.3836 5.4572 5.4572 5.4572 5.4572 k = 0.1010 0.1750 0.5179 ( 8698 PWs) bands (ev): -12.0789 -12.0789 -12.0789 -12.0789 -11.7634 -11.7634 -11.7634 -11.7634 -11.7529 -11.7529 -11.7529 -11.7529 -1.3685 -1.3685 -1.3685 -1.3685 -1.0811 -1.0811 -1.0811 -1.0811 -0.8838 -0.8838 -0.8838 -0.8838 -0.7078 -0.7078 -0.7078 -0.7078 -0.5802 -0.5802 -0.5802 -0.5802 -0.4054 -0.4054 -0.4054 -0.4054 0.4162 0.4162 0.4162 0.4162 0.8475 0.8475 0.8475 0.8475 0.9651 0.9651 0.9651 0.9651 5.2225 5.2225 5.2225 5.2225 5.3872 5.3872 5.3872 5.3872 5.4594 5.4594 5.4594 5.4594 k = 0.0909 0.1575 0.5179 ( 8694 PWs) bands (ev): -12.0839 -12.0839 -12.0839 -12.0839 -11.7604 -11.7604 -11.7604 -11.7604 -11.7506 -11.7506 -11.7506 -11.7506 -1.3524 -1.3524 -1.3524 -1.3524 -1.0694 -1.0694 -1.0694 -1.0694 -0.8799 -0.8799 -0.8799 -0.8799 -0.7221 -0.7221 -0.7221 -0.7221 -0.5835 -0.5835 -0.5835 -0.5835 -0.4265 -0.4265 -0.4265 -0.4265 0.3922 0.3922 0.3922 0.3922 0.8656 0.8656 0.8656 0.8656 0.9700 0.9700 0.9700 0.9700 5.2237 5.2237 5.2237 5.2237 5.3903 5.3903 5.3903 5.3903 5.4612 5.4612 5.4612 5.4612 k = 0.0808 0.1400 0.5179 ( 8694 PWs) bands (ev): -12.0884 -12.0884 -12.0884 -12.0884 -11.7577 -11.7577 -11.7577 -11.7577 -11.7484 -11.7484 -11.7484 -11.7484 -1.3351 -1.3351 -1.3351 -1.3351 -1.0582 -1.0582 -1.0582 -1.0582 -0.8830 -0.8830 -0.8830 -0.8830 -0.7293 -0.7293 -0.7293 -0.7293 -0.5866 -0.5866 -0.5866 -0.5866 -0.4477 -0.4477 -0.4477 -0.4477 0.3695 0.3695 0.3695 0.3695 0.8822 0.8822 0.8822 0.8822 0.9752 0.9752 0.9752 0.9752 5.2248 5.2248 5.2248 5.2248 5.3929 5.3929 5.3929 5.3929 5.4627 5.4627 5.4627 5.4627 k = 0.0707 0.1225 0.5179 ( 8694 PWs) bands (ev): -12.0925 -12.0925 -12.0925 -12.0925 -11.7553 -11.7553 -11.7553 -11.7553 -11.7465 -11.7465 -11.7465 -11.7465 -1.3170 -1.3170 -1.3170 -1.3170 -1.0475 -1.0475 -1.0475 -1.0475 -0.8936 -0.8936 -0.8936 -0.8936 -0.7287 -0.7287 -0.7287 -0.7287 -0.5895 -0.5895 -0.5895 -0.5895 -0.4691 -0.4691 -0.4691 -0.4691 0.3486 0.3486 0.3486 0.3486 0.8969 0.8969 0.8969 0.8969 0.9807 0.9807 0.9807 0.9807 5.2258 5.2258 5.2258 5.2258 5.3950 5.3950 5.3950 5.3950 5.4640 5.4640 5.4640 5.4640 k = 0.0606 0.1050 0.5179 ( 8698 PWs) bands (ev): -12.0960 -12.0960 -12.0960 -12.0960 -11.7533 -11.7533 -11.7533 -11.7533 -11.7447 -11.7447 -11.7447 -11.7447 -1.2983 -1.2983 -1.2983 -1.2983 -1.0376 -1.0376 -1.0376 -1.0376 -0.9099 -0.9099 -0.9099 -0.9099 -0.7217 -0.7217 -0.7217 -0.7217 -0.5923 -0.5923 -0.5923 -0.5923 -0.4903 -0.4903 -0.4903 -0.4903 0.3298 0.3298 0.3298 0.3298 0.9094 0.9094 0.9094 0.9094 0.9863 0.9863 0.9863 0.9863 5.2268 5.2268 5.2268 5.2268 5.3967 5.3967 5.3967 5.3967 5.4650 5.4650 5.4650 5.4650 k = 0.0505 0.0875 0.5179 ( 8698 PWs) bands (ev): -12.0990 -12.0990 -12.0990 -12.0990 -11.7516 -11.7516 -11.7516 -11.7516 -11.7432 -11.7432 -11.7432 -11.7432 -1.2794 -1.2794 -1.2794 -1.2794 -1.0290 -1.0290 -1.0290 -1.0290 -0.9293 -0.9293 -0.9293 -0.9293 -0.7102 -0.7102 -0.7102 -0.7102 -0.5948 -0.5948 -0.5948 -0.5948 -0.5114 -0.5114 -0.5114 -0.5114 0.3133 0.3133 0.3133 0.3133 0.9197 0.9197 0.9197 0.9197 0.9918 0.9918 0.9918 0.9918 5.2277 5.2277 5.2277 5.2277 5.3980 5.3980 5.3980 5.3980 5.4658 5.4658 5.4658 5.4658 k = 0.0404 0.0700 0.5179 ( 8696 PWs) bands (ev): -12.1015 -12.1015 -12.1015 -12.1015 -11.7502 -11.7502 -11.7502 -11.7502 -11.7419 -11.7419 -11.7419 -11.7419 -1.2610 -1.2610 -1.2610 -1.2610 -1.0219 -1.0219 -1.0219 -1.0219 -0.9492 -0.9492 -0.9492 -0.9492 -0.6960 -0.6960 -0.6960 -0.6960 -0.5970 -0.5970 -0.5970 -0.5970 -0.5321 -0.5321 -0.5321 -0.5321 0.2994 0.2994 0.2994 0.2994 0.9277 0.9277 0.9277 0.9277 0.9971 0.9971 0.9971 0.9971 5.2284 5.2284 5.2284 5.2284 5.3990 5.3990 5.3990 5.3990 5.4665 5.4665 5.4665 5.4665 k = 0.0303 0.0525 0.5179 ( 8700 PWs) bands (ev): -12.1034 -12.1034 -12.1034 -12.1034 -11.7491 -11.7491 -11.7491 -11.7491 -11.7409 -11.7409 -11.7409 -11.7409 -1.2439 -1.2439 -1.2439 -1.2439 -1.0171 -1.0171 -1.0171 -1.0171 -0.9672 -0.9672 -0.9672 -0.9672 -0.6804 -0.6804 -0.6804 -0.6804 -0.5988 -0.5988 -0.5988 -0.5988 -0.5522 -0.5522 -0.5522 -0.5522 0.2883 0.2883 0.2883 0.2883 0.9337 0.9337 0.9337 0.9337 1.0017 1.0017 1.0017 1.0017 5.2290 5.2290 5.2290 5.2290 5.3997 5.3997 5.3997 5.3997 5.4670 5.4670 5.4670 5.4670 k = 0.0202 0.0350 0.5179 ( 8694 PWs) bands (ev): -12.1048 -12.1048 -12.1048 -12.1048 -11.7483 -11.7483 -11.7483 -11.7483 -11.7401 -11.7401 -11.7401 -11.7401 -1.2295 -1.2295 -1.2295 -1.2295 -1.0153 -1.0153 -1.0153 -1.0153 -0.9808 -0.9808 -0.9808 -0.9808 -0.6644 -0.6644 -0.6644 -0.6644 -0.6001 -0.6001 -0.6001 -0.6001 -0.5711 -0.5711 -0.5711 -0.5711 0.2803 0.2803 0.2803 0.2803 0.9377 0.9377 0.9377 0.9377 1.0053 1.0053 1.0053 1.0053 5.2295 5.2295 5.2295 5.2295 5.4001 5.4001 5.4001 5.4001 5.4674 5.4674 5.4674 5.4674 k = 0.0101 0.0175 0.5179 ( 8694 PWs) bands (ev): -12.1057 -12.1057 -12.1057 -12.1057 -11.7479 -11.7479 -11.7479 -11.7479 -11.7397 -11.7397 -11.7397 -11.7397 -1.2196 -1.2196 -1.2196 -1.2196 -1.0167 -1.0167 -1.0167 -1.0167 -0.9878 -0.9878 -0.9878 -0.9878 -0.6502 -0.6502 -0.6502 -0.6502 -0.6007 -0.6007 -0.6007 -0.6007 -0.5872 -0.5872 -0.5872 -0.5872 0.2754 0.2754 0.2754 0.2754 0.9401 0.9401 0.9401 0.9401 1.0075 1.0075 1.0075 1.0075 5.2297 5.2297 5.2297 5.2297 5.4003 5.4003 5.4003 5.4003 5.4676 5.4676 5.4676 5.4676 k = 0.0000 0.0000 0.5179 ( 8714 PWs) bands (ev): -12.1060 -12.1060 -12.1060 -12.1060 -11.7477 -11.7477 -11.7477 -11.7477 -11.7395 -11.7395 -11.7395 -11.7395 -1.2160 -1.2160 -1.2160 -1.2160 -1.0180 -1.0180 -1.0180 -1.0180 -0.9896 -0.9896 -0.9896 -0.9896 -0.6434 -0.6434 -0.6434 -0.6434 -0.6002 -0.6002 -0.6002 -0.6002 -0.5953 -0.5953 -0.5953 -0.5953 0.2737 0.2737 0.2737 0.2737 0.9408 0.9408 0.9408 0.9408 1.0083 1.0083 1.0083 1.0083 5.2298 5.2298 5.2298 5.2298 5.4004 5.4004 5.4004 5.4004 5.4677 5.4677 5.4677 5.4677 k = 0.5000 0.2887 0.5179 ( 8656 PWs) bands (ev): -11.9641 -11.9641 -11.9641 -11.9641 -11.8594 -11.8594 -11.8594 -11.8594 -11.7771 -11.7771 -11.7771 -11.7771 -1.4954 -1.4954 -1.4954 -1.4954 -1.2142 -1.2142 -1.2142 -1.2142 -0.9897 -0.9897 -0.9897 -0.9897 -0.7016 -0.7016 -0.7016 -0.7016 -0.2772 -0.2772 -0.2772 -0.2772 -0.2071 -0.2071 -0.2071 -0.2071 0.5544 0.5544 0.5544 0.5544 0.7268 0.7268 0.7268 0.7268 0.9604 0.9604 0.9604 0.9604 5.2252 5.2252 5.2252 5.2252 5.3046 5.3046 5.3046 5.3046 5.3947 5.3947 5.3947 5.3947 k = 0.5000 0.2887 0.4980 ( 8658 PWs) bands (ev): -11.9813 -11.9813 -11.9469 -11.9469 -11.8598 -11.8598 -11.8590 -11.8590 -11.7812 -11.7812 -11.7730 -11.7730 -1.5184 -1.5184 -1.4729 -1.4729 -1.2234 -1.2234 -1.2026 -1.2026 -1.0071 -1.0071 -0.9760 -0.9760 -0.7023 -0.7023 -0.6988 -0.6988 -0.3097 -0.3097 -0.2466 -0.2466 -0.2304 -0.2304 -0.1771 -0.1771 0.5367 0.5367 0.5679 0.5679 0.7059 0.7059 0.7455 0.7455 0.9486 0.9486 0.9726 0.9726 5.1044 5.1044 5.2845 5.2845 5.3073 5.3073 5.3481 5.3481 5.3946 5.3946 5.4144 5.4144 k = 0.5000 0.2887 0.4781 ( 8652 PWs) bands (ev): -11.9984 -11.9984 -11.9298 -11.9298 -11.8603 -11.8603 -11.8586 -11.8586 -11.7853 -11.7853 -11.7689 -11.7689 -1.5421 -1.5421 -1.4512 -1.4512 -1.2304 -1.2304 -1.1888 -1.1888 -1.0271 -1.0271 -0.9675 -0.9675 -0.7005 -0.7005 -0.6943 -0.6943 -0.3419 -0.3419 -0.2555 -0.2555 -0.2094 -0.2094 -0.1427 -0.1427 0.5150 0.5150 0.5772 0.5772 0.6828 0.6828 0.7621 0.7621 0.9374 0.9374 0.9853 0.9853 4.9814 4.9814 5.2768 5.2768 5.3197 5.3197 5.3747 5.3747 5.3987 5.3987 5.5148 5.5148 k = 0.5000 0.2887 0.4582 ( 8666 PWs) bands (ev): -12.0153 -12.0153 -11.9128 -11.9128 -11.8607 -11.8607 -11.8583 -11.8583 -11.7895 -11.7895 -11.7648 -11.7648 -1.5662 -1.5662 -1.4302 -1.4302 -1.2349 -1.2349 -1.1728 -1.1728 -1.0486 -1.0486 -0.9650 -0.9650 -0.6964 -0.6964 -0.6871 -0.6871 -0.3736 -0.3736 -0.2720 -0.2720 -0.1766 -0.1766 -0.1043 -0.1043 0.4894 0.4894 0.5822 0.5822 0.6576 0.6576 0.7765 0.7765 0.9265 0.9265 0.9983 0.9983 4.8603 4.8603 5.2668 5.2668 5.3312 5.3312 5.3788 5.3788 5.4049 5.4049 5.6450 5.6450 k = 0.5000 0.2887 0.4382 ( 8666 PWs) bands (ev): -12.0319 -12.0319 -11.8960 -11.8960 -11.8610 -11.8610 -11.8579 -11.8579 -11.7935 -11.7935 -11.7608 -11.7608 -1.5909 -1.5909 -1.4103 -1.4103 -1.2372 -1.2372 -1.1548 -1.1548 -1.0706 -1.0706 -0.9685 -0.9685 -0.6917 -0.6917 -0.6757 -0.6757 -0.4045 -0.4045 -0.2851 -0.2851 -0.1436 -0.1436 -0.0623 -0.0623 0.4603 0.4603 0.5830 0.5830 0.6303 0.6303 0.7889 0.7889 0.9161 0.9161 1.0115 1.0115 4.7420 4.7420 5.2568 5.2568 5.3428 5.3428 5.3812 5.3812 5.4127 5.4127 5.7806 5.7806 k = 0.5000 0.2887 0.4183 ( 8650 PWs) bands (ev): -12.0483 -12.0483 -11.8798 -11.8798 -11.8609 -11.8609 -11.8576 -11.8576 -11.7975 -11.7975 -11.7569 -11.7569 -1.6158 -1.6158 -1.3916 -1.3916 -1.2370 -1.2370 -1.1356 -1.1356 -1.0920 -1.0920 -0.9769 -0.9769 -0.6867 -0.6867 -0.6598 -0.6598 -0.4347 -0.4347 -0.2949 -0.2949 -0.1108 -0.1108 -0.0173 -0.0173 0.4279 0.4279 0.5797 0.5797 0.6012 0.6012 0.7994 0.7994 0.9059 0.9059 1.0249 1.0249 4.6268 4.6268 5.2468 5.2468 5.3547 5.3547 5.3839 5.3839 5.4219 5.4219 5.9187 5.9187 k = 0.5000 0.2887 0.3984 ( 8650 PWs) bands (ev): -12.0644 -12.0644 -11.8670 -11.8670 -11.8581 -11.8581 -11.8570 -11.8570 -11.8015 -11.8015 -11.7530 -11.7530 -1.6411 -1.6411 -1.3747 -1.3747 -1.2346 -1.2346 -1.1256 -1.1256 -1.1020 -1.1020 -0.9886 -0.9886 -0.6813 -0.6813 -0.6406 -0.6406 -0.4639 -0.4639 -0.3021 -0.3021 -0.0786 -0.0786 0.0303 0.0303 0.3923 0.3923 0.5688 0.5688 0.5739 0.5739 0.8081 0.8081 0.8958 0.8958 1.0384 1.0384 4.5149 4.5149 5.2371 5.2371 5.3668 5.3668 5.3872 5.3872 5.4322 5.4322 6.0583 6.0583 k = 0.5000 0.2887 0.3785 ( 8658 PWs) bands (ev): -12.0800 -12.0800 -11.8644 -11.8644 -11.8571 -11.8571 -11.8450 -11.8450 -11.8053 -11.8053 -11.7493 -11.7493 -1.6666 -1.6666 -1.3601 -1.3601 -1.2298 -1.2298 -1.1425 -1.1425 -1.0827 -1.0827 -1.0013 -1.0013 -0.6751 -0.6751 -0.6193 -0.6193 -0.4917 -0.4917 -0.3073 -0.3073 -0.0470 -0.0470 0.0797 0.0797 0.3540 0.3540 0.5368 0.5368 0.5625 0.5625 0.8151 0.8151 0.8858 0.8858 1.0519 1.0519 4.4066 4.4066 5.2275 5.2275 5.3789 5.3789 5.3915 5.3915 5.4434 5.4434 6.1988 6.1988 k = 0.5000 0.2887 0.3586 ( 8660 PWs) bands (ev): -12.0953 -12.0953 -11.8644 -11.8644 -11.8569 -11.8569 -11.8301 -11.8301 -11.8087 -11.8087 -11.7456 -11.7456 -1.6920 -1.6920 -1.3487 -1.3487 -1.2229 -1.2229 -1.1635 -1.1635 -1.0570 -1.0570 -1.0130 -1.0130 -0.6678 -0.6678 -0.5977 -0.5977 -0.5175 -0.5175 -0.3110 -0.3110 -0.0163 -0.0163 0.1305 0.1305 0.3132 0.3132 0.5025 0.5025 0.5486 0.5486 0.8206 0.8206 0.8758 0.8758 1.0652 1.0652 4.3019 4.3019 5.2182 5.2182 5.3891 5.3891 5.3986 5.3986 5.4553 5.4553 6.3396 6.3396 k = 0.5000 0.2887 0.3386 ( 8660 PWs) bands (ev): -12.1100 -12.1100 -11.8648 -11.8648 -11.8567 -11.8567 -11.8176 -11.8176 -11.8099 -11.8099 -11.7420 -11.7420 -1.7174 -1.7174 -1.3412 -1.3412 -1.2139 -1.2139 -1.1843 -1.1843 -1.0319 -1.0319 -1.0186 -1.0186 -0.6592 -0.6592 -0.5797 -0.5797 -0.5382 -0.5382 -0.3136 -0.3136 0.0133 0.0133 0.1822 0.1822 0.2703 0.2703 0.4666 0.4666 0.5318 0.5318 0.8247 0.8247 0.8658 0.8658 1.0783 1.0783 4.2009 4.2009 5.2091 5.2091 5.3955 5.3955 5.4101 5.4101 5.4678 5.4678 6.4800 6.4800 k = 0.5000 0.2887 0.3187 ( 8648 PWs) bands (ev): -12.1241 -12.1241 -11.8652 -11.8652 -11.8565 -11.8565 -11.8176 -11.8176 -11.7989 -11.7989 -11.7385 -11.7385 -1.7425 -1.7425 -1.3385 -1.3385 -1.2076 -1.2076 -1.1999 -1.1999 -1.0289 -1.0289 -0.9956 -0.9956 -0.6490 -0.6490 -0.5813 -0.5813 -0.5384 -0.5384 -0.3153 -0.3153 0.0415 0.0415 0.2255 0.2255 0.2342 0.2342 0.4295 0.4295 0.5126 0.5126 0.8274 0.8274 0.8561 0.8561 1.0912 1.0912 4.1038 4.1038 5.2004 5.2004 5.4004 5.4004 5.4236 5.4236 5.4807 5.4807 6.6193 6.6193 k = 0.5000 0.2887 0.2988 ( 8660 PWs) bands (ev): -12.1376 -12.1376 -11.8657 -11.8657 -11.8563 -11.8563 -11.8206 -11.8206 -11.7853 -11.7853 -11.7351 -11.7351 -1.7671 -1.7671 -1.3410 -1.3410 -1.2253 -1.2253 -1.1888 -1.1888 -1.0273 -1.0273 -0.9636 -0.9636 -0.6371 -0.6371 -0.5996 -0.5996 -0.5217 -0.5217 -0.3163 -0.3163 0.0677 0.0677 0.1797 0.1797 0.2854 0.2854 0.3913 0.3913 0.4916 0.4916 0.8282 0.8282 0.8474 0.8474 1.1036 1.1036 4.0107 4.0107 5.1919 5.1919 5.4050 5.4050 5.4378 5.4378 5.4938 5.4938 6.7565 6.7565 k = 0.5000 0.2887 0.2789 ( 8664 PWs) bands (ev): -12.1505 -12.1505 -11.8662 -11.8662 -11.8562 -11.8562 -11.8238 -11.8238 -11.7722 -11.7722 -11.7317 -11.7317 -1.7911 -1.7911 -1.3483 -1.3483 -1.2440 -1.2440 -1.1740 -1.1740 -1.0203 -1.0203 -0.9296 -0.9296 -0.6248 -0.6248 -0.6181 -0.6181 -0.5041 -0.5041 -0.3165 -0.3165 0.0893 0.0893 0.1350 0.1350 0.3342 0.3342 0.3522 0.3522 0.4705 0.4705 0.8257 0.8257 0.8414 0.8414 1.1157 1.1157 3.9218 3.9218 5.1837 5.1837 5.4094 5.4094 5.4522 5.4522 5.5069 5.5069 6.8903 6.8903 k = 0.5000 0.2887 0.2590 ( 8664 PWs) bands (ev): -12.1627 -12.1627 -11.8667 -11.8667 -11.8561 -11.8561 -11.8269 -11.8269 -11.7599 -11.7599 -11.7283 -11.7283 -1.8143 -1.8143 -1.3596 -1.3596 -1.2619 -1.2619 -1.1575 -1.1575 -1.0080 -1.0080 -0.8939 -0.8939 -0.6391 -0.6391 -0.6070 -0.6070 -0.4888 -0.4888 -0.3154 -0.3154 0.0755 0.0755 0.1224 0.1224 0.3123 0.3123 0.3748 0.3748 0.4555 0.4555 0.8190 0.8190 0.8393 0.8393 1.1272 1.1272 3.8371 3.8371 5.1760 5.1760 5.4137 5.4137 5.4665 5.4665 5.5198 5.5198 7.0188 7.0188 k = 0.5000 0.2887 0.2390 ( 8662 PWs) bands (ev): -12.1742 -12.1742 -11.8672 -11.8672 -11.8560 -11.8560 -11.8298 -11.8298 -11.7487 -11.7487 -11.7246 -11.7246 -1.8365 -1.8365 -1.3736 -1.3736 -1.2789 -1.2789 -1.1396 -1.1396 -0.9911 -0.9911 -0.8569 -0.8569 -0.6561 -0.6561 -0.5895 -0.5895 -0.4775 -0.4775 -0.3128 -0.3128 0.0288 0.0288 0.1385 0.1385 0.2722 0.2722 0.3856 0.3856 0.4680 0.4680 0.8105 0.8105 0.8391 0.8391 1.1381 1.1381 3.7569 3.7569 5.1686 5.1686 5.4178 5.4178 5.4807 5.4807 5.5324 5.5324 7.1373 7.1373 k = 0.5000 0.2887 0.2191 ( 8648 PWs) bands (ev): -12.1849 -12.1849 -11.8677 -11.8677 -11.8559 -11.8559 -11.8326 -11.8326 -11.7391 -11.7391 -11.7202 -11.7202 -1.8576 -1.8576 -1.3894 -1.3894 -1.2949 -1.2949 -1.1204 -1.1204 -0.9707 -0.9707 -0.8189 -0.8189 -0.6709 -0.6709 -0.5698 -0.5698 -0.4709 -0.4709 -0.3081 -0.3081 -0.0207 -0.0207 0.1518 0.1518 0.2329 0.2329 0.3693 0.3693 0.5064 0.5064 0.8017 0.8017 0.8395 0.8395 1.1484 1.1484 3.6814 3.6814 5.1616 5.1616 5.4216 5.4216 5.4944 5.4944 5.5446 5.5446 7.2300 7.2300 k = 0.5000 0.2887 0.1992 ( 8640 PWs) bands (ev): -12.1948 -12.1948 -11.8682 -11.8682 -11.8558 -11.8558 -11.8351 -11.8351 -11.7317 -11.7317 -11.7147 -11.7147 -1.8774 -1.8774 -1.4058 -1.4058 -1.3099 -1.3099 -1.1005 -1.1005 -0.9475 -0.9475 -0.7802 -0.7802 -0.6829 -0.6829 -0.5483 -0.5483 -0.4693 -0.4693 -0.3015 -0.3015 -0.0708 -0.0708 0.1542 0.1542 0.1986 0.1986 0.3480 0.3480 0.5498 0.5498 0.7932 0.7932 0.8402 0.8402 1.1581 1.1581 3.6108 3.6108 5.1552 5.1552 5.4252 5.4252 5.5075 5.5075 5.5563 5.5563 7.2655 7.2655 k = 0.5000 0.2887 0.1793 ( 8646 PWs) bands (ev): -12.2039 -12.2039 -11.8686 -11.8686 -11.8558 -11.8558 -11.8375 -11.8375 -11.7266 -11.7266 -11.7079 -11.7079 -1.8957 -1.8957 -1.4222 -1.4222 -1.3237 -1.3237 -1.0801 -1.0801 -0.9221 -0.9221 -0.7420 -0.7420 -0.6907 -0.6907 -0.5253 -0.5253 -0.4725 -0.4725 -0.2933 -0.2933 -0.1209 -0.1209 0.1322 0.1322 0.1802 0.1802 0.3302 0.3302 0.5923 0.5923 0.7852 0.7852 0.8413 0.8413 1.1669 1.1669 3.5454 3.5454 5.1492 5.1492 5.4286 5.4286 5.5199 5.5199 5.5672 5.5672 7.2618 7.2618 k = 0.5000 0.2887 0.1594 ( 8634 PWs) bands (ev): -12.2120 -12.2120 -11.8690 -11.8690 -11.8557 -11.8557 -11.8396 -11.8396 -11.7232 -11.7232 -11.7006 -11.7006 -1.9125 -1.9125 -1.4378 -1.4378 -1.3364 -1.3364 -1.0598 -1.0598 -0.8952 -0.8952 -0.7130 -0.7130 -0.6858 -0.6858 -0.5025 -0.5025 -0.4780 -0.4780 -0.2842 -0.2842 -0.1704 -0.1704 0.0947 0.0947 0.1663 0.1663 0.3196 0.3196 0.6323 0.6323 0.7779 0.7779 0.8428 0.8428 1.1750 1.1750 3.4854 3.4854 5.1438 5.1438 5.4316 5.4316 5.5313 5.5313 5.5772 5.5772 7.2480 7.2480 k = 0.5000 0.2887 0.1394 ( 8640 PWs) bands (ev): -12.2193 -12.2193 -11.8693 -11.8693 -11.8557 -11.8557 -11.8415 -11.8415 -11.7206 -11.7206 -11.6935 -11.6935 -1.9276 -1.9276 -1.4524 -1.4524 -1.3477 -1.3477 -1.0404 -1.0404 -0.8672 -0.8672 -0.7074 -0.7074 -0.6538 -0.6538 -0.4981 -0.4981 -0.4672 -0.4672 -0.2754 -0.2754 -0.2187 -0.2187 0.0540 0.0540 0.1454 0.1454 0.3167 0.3167 0.6687 0.6687 0.7715 0.7715 0.8450 0.8450 1.1822 1.1822 3.4313 3.4313 5.1389 5.1389 5.4343 5.4343 5.5417 5.5417 5.5863 5.5863 7.2324 7.2324 k = 0.5000 0.2887 0.1195 ( 8642 PWs) bands (ev): -12.2257 -12.2257 -11.8697 -11.8697 -11.8557 -11.8557 -11.8432 -11.8432 -11.7187 -11.7187 -11.6871 -11.6871 -1.9409 -1.9409 -1.4656 -1.4656 -1.3577 -1.3577 -1.0224 -1.0224 -0.8384 -0.8384 -0.7043 -0.7043 -0.6157 -0.6157 -0.5114 -0.5114 -0.4402 -0.4402 -0.2756 -0.2756 -0.2571 -0.2571 0.0125 0.0125 0.1182 0.1182 0.3189 0.3189 0.7006 0.7006 0.7659 0.7659 0.8479 0.8479 1.1885 1.1885 3.3834 3.3834 5.1346 5.1346 5.4366 5.4366 5.5509 5.5509 5.5944 5.5944 7.2174 7.2174 k = 0.5000 0.2887 0.0996 ( 8638 PWs) bands (ev): -12.2311 -12.2311 -11.8699 -11.8699 -11.8556 -11.8556 -11.8446 -11.8446 -11.7171 -11.7171 -11.6815 -11.6815 -1.9524 -1.9524 -1.4770 -1.4770 -1.3662 -1.3662 -1.0066 -1.0066 -0.8093 -0.8093 -0.6976 -0.6976 -0.5783 -0.5783 -0.5288 -0.5288 -0.4103 -0.4103 -0.3152 -0.3152 -0.2550 -0.2550 -0.0289 -0.0289 0.0880 0.0880 0.3236 0.3236 0.7271 0.7271 0.7614 0.7614 0.8518 0.8518 1.1940 1.1940 3.3420 3.3420 5.1309 5.1309 5.4386 5.4386 5.5588 5.5588 5.6014 5.6014 7.2040 7.2040 k = 0.5000 0.2887 0.0797 ( 8646 PWs) bands (ev): -12.2356 -12.2356 -11.8702 -11.8702 -11.8556 -11.8556 -11.8458 -11.8458 -11.7159 -11.7159 -11.6769 -11.6769 -1.9618 -1.9618 -1.4866 -1.4866 -1.3732 -1.3732 -0.9935 -0.9935 -0.7803 -0.7803 -0.6868 -0.6868 -0.5489 -0.5489 -0.5428 -0.5428 -0.3797 -0.3797 -0.3568 -0.3568 -0.2484 -0.2484 -0.0700 -0.0700 0.0575 0.0575 0.3289 0.3289 0.7465 0.7465 0.7593 0.7593 0.8566 0.8566 1.1984 1.1984 3.3075 3.3075 5.1278 5.1278 5.4403 5.4403 5.5654 5.5654 5.6071 5.6071 7.1926 7.1926 k = 0.5000 0.2887 0.0598 ( 8638 PWs) bands (ev): -12.2390 -12.2390 -11.8703 -11.8703 -11.8556 -11.8556 -11.8467 -11.8467 -11.7149 -11.7149 -11.6732 -11.6732 -1.9693 -1.9693 -1.4942 -1.4942 -1.3788 -1.3788 -0.9835 -0.9835 -0.7521 -0.7521 -0.6724 -0.6724 -0.5700 -0.5700 -0.5121 -0.5121 -0.3986 -0.3986 -0.3444 -0.3444 -0.2426 -0.2426 -0.1104 -0.1104 0.0295 0.0295 0.3337 0.3337 0.7515 0.7515 0.7667 0.7667 0.8619 0.8619 1.2019 1.2019 3.2803 3.2803 5.1255 5.1255 5.4415 5.4415 5.5706 5.5706 5.6117 5.6117 7.1836 7.1836 k = 0.5000 0.2887 0.0398 ( 8632 PWs) bands (ev): -12.2415 -12.2415 -11.8705 -11.8705 -11.8556 -11.8556 -11.8474 -11.8474 -11.7143 -11.7143 -11.6705 -11.6705 -1.9746 -1.9746 -1.4997 -1.4997 -1.3828 -1.3828 -0.9765 -0.9765 -0.7257 -0.7257 -0.6562 -0.6562 -0.5917 -0.5917 -0.4876 -0.4876 -0.4318 -0.4318 -0.3113 -0.3113 -0.2378 -0.2378 -0.1497 -0.1497 0.0064 0.0064 0.3374 0.3374 0.7502 0.7502 0.7759 0.7759 0.8670 0.8670 1.2045 1.2045 3.2606 3.2606 5.1237 5.1237 5.4425 5.4425 5.5744 5.5744 5.6150 5.6150 7.1770 7.1770 k = 0.5000 0.2887 0.0199 ( 8624 PWs) bands (ev): -12.2430 -12.2430 -11.8705 -11.8705 -11.8556 -11.8556 -11.8478 -11.8478 -11.7139 -11.7139 -11.6689 -11.6689 -1.9778 -1.9778 -1.5030 -1.5030 -1.3852 -1.3852 -0.9724 -0.9724 -0.7039 -0.7039 -0.6417 -0.6417 -0.6114 -0.6114 -0.4733 -0.4733 -0.4539 -0.4539 -0.2800 -0.2800 -0.2327 -0.2327 -0.1868 -0.1868 -0.0090 -0.0090 0.3397 0.3397 0.7491 0.7491 0.7814 0.7814 0.8705 0.8705 1.2060 1.2060 3.2487 3.2487 5.1227 5.1227 5.4430 5.4430 5.5766 5.5766 5.6169 5.6169 7.1730 7.1730 k = 0.5000 0.2887-0.0000 ( 8610 PWs) bands (ev): -12.2435 -12.2435 -11.8706 -11.8706 -11.8556 -11.8556 -11.8479 -11.8479 -11.7138 -11.7138 -11.6684 -11.6684 -1.9789 -1.9789 -1.5041 -1.5041 -1.3860 -1.3860 -0.9710 -0.9710 -0.6942 -0.6942 -0.6342 -0.6342 -0.6220 -0.6220 -0.4725 -0.4725 -0.4582 -0.4582 -0.2638 -0.2638 -0.2215 -0.2215 -0.2145 -0.2145 -0.0144 -0.0144 0.3405 0.3405 0.7487 0.7487 0.7831 0.7831 0.8718 0.8718 1.2065 1.2065 3.2447 3.2447 5.1224 5.1224 5.4432 5.4432 5.5774 5.5774 5.6176 5.6176 7.1717 7.1717 k = 0.3333 0.5774-0.0000 ( 8640 PWs) bands (ev): -12.2106 -12.2106 -11.8884 -11.8884 -11.8853 -11.8853 -11.7863 -11.7863 -11.7730 -11.7730 -11.6610 -11.6610 -1.8209 -1.8209 -1.4272 -1.4272 -1.2959 -1.2959 -1.2588 -1.2588 -0.7078 -0.7078 -0.6971 -0.6971 -0.6222 -0.6222 -0.5853 -0.5853 -0.5744 -0.5744 -0.3254 -0.3254 -0.3034 -0.3034 0.1949 0.1949 0.2148 0.2148 0.3953 0.3953 0.4813 0.4813 0.7781 0.7781 0.7908 0.7908 1.2796 1.2796 3.2006 3.2006 5.2104 5.2104 5.2744 5.2744 5.5741 5.5741 5.6161 5.6161 7.3912 7.3932 k = 0.3333 0.5774 0.0199 ( 8646 PWs) bands (ev): -12.2101 -12.2101 -11.8883 -11.8883 -11.8852 -11.8852 -11.7864 -11.7864 -11.7731 -11.7731 -11.6615 -11.6615 -1.8202 -1.8202 -1.4259 -1.4259 -1.2956 -1.2956 -1.2586 -1.2586 -0.7165 -0.7165 -0.7035 -0.7035 -0.6164 -0.6164 -0.5823 -0.5823 -0.5747 -0.5747 -0.3236 -0.3236 -0.3011 -0.3011 0.1945 0.1945 0.2142 0.2142 0.3973 0.3973 0.4833 0.4833 0.7756 0.7756 0.7912 0.7912 1.2791 1.2791 3.2047 3.2047 5.2105 5.2105 5.2745 5.2745 5.5734 5.5734 5.6155 5.6155 7.3913 7.3945 k = 0.3333 0.5774 0.0398 ( 8655 PWs) bands (ev): -12.2087 -12.2087 -11.8880 -11.8880 -11.8849 -11.8849 -11.7867 -11.7867 -11.7734 -11.7734 -11.6631 -11.6631 -1.8179 -1.8179 -1.4223 -1.4223 -1.2947 -1.2947 -1.2580 -1.2580 -0.7369 -0.7369 -0.7201 -0.7201 -0.6045 -0.6045 -0.5758 -0.5758 -0.5753 -0.5753 -0.3179 -0.3179 -0.2941 -0.2941 0.1933 0.1933 0.2124 0.2124 0.4031 0.4031 0.4892 0.4892 0.7681 0.7681 0.7925 0.7925 1.2777 1.2777 3.2167 3.2167 5.2108 5.2108 5.2748 5.2748 5.5712 5.5712 5.6136 5.6136 7.3862 7.3895 k = 0.3333 0.5774 0.0598 ( 8658 PWs) bands (ev): -12.2062 -12.2062 -11.8875 -11.8875 -11.8843 -11.8843 -11.7871 -11.7871 -11.7738 -11.7738 -11.6657 -11.6657 -1.8142 -1.8142 -1.4163 -1.4163 -1.2933 -1.2933 -1.2571 -1.2571 -0.7625 -0.7625 -0.7427 -0.7427 -0.5940 -0.5940 -0.5761 -0.5761 -0.5702 -0.5702 -0.3078 -0.3078 -0.2823 -0.2823 0.1915 0.1915 0.2095 0.2095 0.4126 0.4126 0.4989 0.4989 0.7559 0.7559 0.7946 0.7946 1.2752 1.2752 3.2366 3.2366 5.2113 5.2113 5.2753 5.2753 5.5676 5.5676 5.6105 5.6105 7.3802 7.3806 k = 0.3333 0.5774 0.0797 ( 8658 PWs) bands (ev): -12.2029 -12.2029 -11.8868 -11.8868 -11.8835 -11.8835 -11.7877 -11.7877 -11.7745 -11.7745 -11.6693 -11.6693 -1.8090 -1.8090 -1.4081 -1.4081 -1.2914 -1.2914 -1.2560 -1.2560 -0.7900 -0.7900 -0.7682 -0.7682 -0.5887 -0.5887 -0.5764 -0.5764 -0.5681 -0.5681 -0.2927 -0.2927 -0.2658 -0.2658 0.1892 0.1892 0.2055 0.2055 0.4251 0.4251 0.5118 0.5118 0.7393 0.7393 0.7974 0.7974 1.2718 1.2718 3.2642 3.2642 5.2120 5.2120 5.2760 5.2760 5.5625 5.5625 5.6062 5.6062 7.3724 7.3744 k = 0.3333 0.5774 0.0996 ( 8658 PWs) bands (ev): -12.1985 -12.1985 -11.8859 -11.8859 -11.8825 -11.8825 -11.7884 -11.7884 -11.7753 -11.7753 -11.6739 -11.6739 -1.8023 -1.8023 -1.3978 -1.3978 -1.2890 -1.2890 -1.2547 -1.2547 -0.8179 -0.8179 -0.7950 -0.7950 -0.5886 -0.5886 -0.5771 -0.5771 -0.5703 -0.5703 -0.2729 -0.2729 -0.2454 -0.2454 0.1868 0.1868 0.2007 0.2007 0.4401 0.4401 0.5276 0.5276 0.7187 0.7187 0.8011 0.8011 1.2675 1.2675 3.2991 3.2991 5.2128 5.2128 5.2769 5.2769 5.5561 5.5561 5.6007 5.6007 7.3634 7.3656 k = 0.3333 0.5774 0.1195 ( 8676 PWs) bands (ev): -12.1933 -12.1933 -11.8848 -11.8848 -11.8813 -11.8813 -11.7893 -11.7893 -11.7763 -11.7763 -11.6795 -11.6795 -1.7940 -1.7940 -1.3857 -1.3857 -1.2864 -1.2864 -1.2533 -1.2533 -0.8456 -0.8456 -0.8220 -0.8220 -0.5914 -0.5914 -0.5797 -0.5797 -0.5763 -0.5763 -0.2494 -0.2494 -0.2227 -0.2227 0.1848 0.1848 0.1954 0.1954 0.4565 0.4565 0.5458 0.5458 0.6949 0.6949 0.8056 0.8056 1.2623 1.2623 3.3411 3.3411 5.2139 5.2139 5.2779 5.2779 5.5484 5.5484 5.5940 5.5940 7.3534 7.3546 k = 0.3333 0.5774 0.1394 ( 8661 PWs) bands (ev): -12.1871 -12.1871 -11.8835 -11.8835 -11.8799 -11.8799 -11.7904 -11.7904 -11.7775 -11.7775 -11.6861 -11.6861 -1.7843 -1.7843 -1.3722 -1.3722 -1.2836 -1.2836 -1.2520 -1.2520 -0.8726 -0.8726 -0.8489 -0.8489 -0.5963 -0.5963 -0.5852 -0.5852 -0.5839 -0.5839 -0.2236 -0.2236 -0.1992 -0.1992 0.1842 0.1842 0.1904 0.1904 0.4732 0.4732 0.5657 0.5657 0.6689 0.6689 0.8108 0.8108 1.2562 1.2562 3.3896 3.3896 5.2151 5.2151 5.2792 5.2792 5.5394 5.5394 5.5863 5.5863 7.3428 7.3430 k = 0.3333 0.5774 0.1594 ( 8661 PWs) bands (ev): -12.1801 -12.1801 -11.8820 -11.8820 -11.8783 -11.8783 -11.7916 -11.7916 -11.7788 -11.7788 -11.6936 -11.6936 -1.7731 -1.7731 -1.3575 -1.3575 -1.2806 -1.2806 -1.2509 -1.2509 -0.8986 -0.8986 -0.8751 -0.8751 -0.6032 -0.6032 -0.5958 -0.5958 -0.5880 -0.5880 -0.1975 -0.1975 -0.1772 -0.1772 0.1860 0.1860 0.1865 0.1865 0.4879 0.4879 0.5867 0.5867 0.6425 0.6425 0.8168 0.8168 1.2492 1.2492 3.4445 3.4445 5.2165 5.2165 5.2807 5.2807 5.5292 5.5292 5.5774 5.5774 7.3316 7.3317 k = 0.3333 0.5774 0.1793 ( 8673 PWs) bands (ev): -12.1721 -12.1721 -11.8804 -11.8804 -11.8765 -11.8765 -11.7930 -11.7930 -11.7804 -11.7804 -11.7020 -11.7020 -1.7604 -1.7604 -1.3422 -1.3422 -1.2778 -1.2778 -1.2500 -1.2500 -0.9237 -0.9237 -0.9006 -0.9006 -0.6115 -0.6115 -0.6071 -0.6071 -0.5912 -0.5912 -0.1730 -0.1730 -0.1585 -0.1585 0.1849 0.1849 0.1916 0.1916 0.4966 0.4966 0.6082 0.6082 0.6198 0.6198 0.8236 0.8236 1.2413 1.2413 3.5053 3.5053 5.2181 5.2181 5.2823 5.2823 5.5179 5.5179 5.5676 5.5676 7.3207 7.3208 k = 0.3333 0.5774 0.1992 ( 8667 PWs) bands (ev): -12.1634 -12.1634 -11.8786 -11.8786 -11.8745 -11.8745 -11.7945 -11.7945 -11.7820 -11.7820 -11.7112 -11.7112 -1.7462 -1.7462 -1.3266 -1.3266 -1.2750 -1.2750 -1.2496 -1.2496 -0.9477 -0.9477 -0.9252 -0.9252 -0.6199 -0.6199 -0.6180 -0.6180 -0.5930 -0.5930 -0.1523 -0.1523 -0.1450 -0.1450 0.1870 0.1870 0.2022 0.2022 0.4921 0.4921 0.6076 0.6076 0.6298 0.6298 0.8311 0.8311 1.2327 1.2327 3.5717 3.5717 5.2200 5.2200 5.2842 5.2842 5.5057 5.5057 5.5569 5.5569 7.3101 7.3102 k = 0.3333 0.5774 0.2191 ( 8661 PWs) bands (ev): -12.1538 -12.1538 -11.8766 -11.8766 -11.8723 -11.8723 -11.7962 -11.7962 -11.7839 -11.7839 -11.7213 -11.7213 -1.7307 -1.7307 -1.3114 -1.3114 -1.2726 -1.2726 -1.2496 -1.2496 -0.9708 -0.9708 -0.9490 -0.9490 -0.6278 -0.6278 -0.6273 -0.6273 -0.5933 -0.5933 -0.1378 -0.1378 -0.1374 -0.1374 0.1944 0.1944 0.2186 0.2186 0.4710 0.4710 0.6093 0.6093 0.6509 0.6509 0.8393 0.8393 1.2233 1.2233 3.6434 3.6434 5.2220 5.2220 5.2863 5.2863 5.4927 5.4927 5.5454 5.5454 7.2755 7.2755 k = 0.3333 0.5774 0.2390 ( 8685 PWs) bands (ev): -12.1434 -12.1434 -11.8745 -11.8745 -11.8700 -11.8700 -11.7980 -11.7980 -11.7859 -11.7859 -11.7322 -11.7322 -1.7137 -1.7137 -1.2973 -1.2973 -1.2704 -1.2704 -1.2499 -1.2499 -0.9930 -0.9930 -0.9720 -0.9720 -0.6356 -0.6356 -0.6328 -0.6328 -0.5916 -0.5916 -0.1375 -0.1375 -0.1295 -0.1295 0.2080 0.2080 0.2407 0.2407 0.4383 0.4383 0.6196 0.6196 0.6710 0.6710 0.8481 0.8481 1.2133 1.2133 3.7200 3.7200 5.2242 5.2242 5.2886 5.2886 5.4789 5.4789 5.5333 5.5333 7.1555 7.1555 k = 0.3333 0.5774 0.2590 ( 8691 PWs) bands (ev): -12.1323 -12.1323 -11.8723 -11.8723 -11.8675 -11.8675 -11.8000 -11.8000 -11.7881 -11.7881 -11.7439 -11.7439 -1.6955 -1.6955 -1.2849 -1.2849 -1.2685 -1.2685 -1.2505 -1.2505 -1.0145 -1.0145 -0.9942 -0.9942 -0.6410 -0.6410 -0.6359 -0.6359 -0.5876 -0.5876 -0.1435 -0.1435 -0.1292 -0.1292 0.2279 0.2279 0.2681 0.2681 0.3993 0.3993 0.6331 0.6331 0.6897 0.6897 0.8577 0.8577 1.2025 1.2025 3.8014 3.8014 5.2267 5.2267 5.2912 5.2912 5.4647 5.4647 5.5205 5.5205 7.0255 7.0255 k = 0.3333 0.5774 0.2789 ( 8688 PWs) bands (ev): -12.1205 -12.1205 -11.8699 -11.8699 -11.8649 -11.8649 -11.8021 -11.8021 -11.7904 -11.7904 -11.7562 -11.7562 -1.6759 -1.6759 -1.2751 -1.2751 -1.2669 -1.2669 -1.2510 -1.2510 -1.0354 -1.0354 -1.0158 -1.0158 -0.6436 -0.6436 -0.6360 -0.6360 -0.5805 -0.5805 -0.1549 -0.1549 -0.1357 -0.1357 0.2533 0.2533 0.2994 0.2994 0.3569 0.3569 0.6470 0.6470 0.7066 0.7066 0.8678 0.8678 1.1911 1.1911 3.8872 3.8872 5.2295 5.2295 5.2940 5.2940 5.4500 5.4500 5.5074 5.5074 6.8910 6.8910 k = 0.3333 0.5774 0.2988 ( 8688 PWs) bands (ev): -12.1081 -12.1081 -11.8674 -11.8674 -11.8621 -11.8621 -11.8044 -11.8044 -11.7928 -11.7928 -11.7691 -11.7691 -1.6553 -1.6553 -1.2684 -1.2684 -1.2654 -1.2654 -1.2511 -1.2511 -1.0557 -1.0557 -1.0368 -1.0368 -0.6430 -0.6430 -0.6331 -0.6331 -0.5701 -0.5701 -0.1707 -0.1707 -0.1481 -0.1481 0.2821 0.2821 0.3131 0.3131 0.3335 0.3335 0.6598 0.6598 0.7214 0.7214 0.8786 0.8786 1.1792 1.1792 3.9774 3.9774 5.2325 5.2325 5.2971 5.2971 5.4351 5.4351 5.4940 5.4940 6.7533 6.7533 k = 0.3333 0.5774 0.3187 ( 8670 PWs) bands (ev): -12.0950 -12.0950 -11.8649 -11.8649 -11.8592 -11.8592 -11.8069 -11.8069 -11.7954 -11.7954 -11.7825 -11.7825 -1.6335 -1.6335 -1.2651 -1.2651 -1.2640 -1.2640 -1.2512 -1.2512 -1.0754 -1.0754 -1.0573 -1.0573 -0.6391 -0.6391 -0.6269 -0.6269 -0.5559 -0.5559 -0.1900 -0.1900 -0.1650 -0.1650 0.2647 0.2647 0.3168 0.3168 0.3694 0.3694 0.6708 0.6708 0.7337 0.7337 0.8899 0.8899 1.1667 1.1667 4.0718 4.0718 5.2358 5.2358 5.3004 5.3004 5.4202 5.4202 5.4804 5.4804 6.6132 6.6132 k = 0.3333 0.5774 0.3386 ( 8682 PWs) bands (ev): -12.0813 -12.0813 -11.8622 -11.8622 -11.8562 -11.8562 -11.8097 -11.8097 -11.7981 -11.7981 -11.7963 -11.7963 -1.6108 -1.6108 -1.2640 -1.2640 -1.2625 -1.2625 -1.2522 -1.2522 -1.0946 -1.0946 -1.0771 -1.0771 -0.6320 -0.6320 -0.6176 -0.6176 -0.5376 -0.5376 -0.2119 -0.2119 -0.1854 -0.1854 0.2178 0.2178 0.3506 0.3506 0.4061 0.4061 0.6795 0.6795 0.7433 0.7433 0.9017 0.9017 1.1538 1.1538 4.1701 4.1701 5.2394 5.2394 5.3041 5.3041 5.4054 5.4054 5.4669 5.4669 6.4717 6.4717 k = 0.3333 0.5774 0.3586 ( 8667 PWs) bands (ev): -12.0671 -12.0671 -11.8596 -11.8596 -11.8531 -11.8531 -11.8146 -11.8146 -11.8084 -11.8084 -11.8009 -11.8009 -1.5872 -1.5872 -1.2642 -1.2642 -1.2607 -1.2607 -1.2551 -1.2551 -1.1132 -1.1132 -1.0963 -1.0963 -0.6218 -0.6218 -0.6053 -0.6053 -0.5153 -0.5153 -0.2360 -0.2360 -0.2084 -0.2084 0.1697 0.1697 0.3854 0.3854 0.4430 0.4430 0.6855 0.6855 0.7501 0.7501 0.9141 0.9141 1.1405 1.1405 4.2724 4.2724 5.2435 5.2435 5.3082 5.3082 5.3908 5.3908 5.4535 5.4535 6.3293 6.3293 k = 0.3333 0.5774 0.3785 ( 8658 PWs) bands (ev): -12.0525 -12.0525 -11.8570 -11.8570 -11.8499 -11.8499 -11.8271 -11.8271 -11.8133 -11.8133 -11.8038 -11.8038 -1.5628 -1.5628 -1.2669 -1.2669 -1.2585 -1.2585 -1.2583 -1.2583 -1.1311 -1.1311 -1.1147 -1.1147 -0.6087 -0.6087 -0.5902 -0.5902 -0.4889 -0.4889 -0.2616 -0.2616 -0.2334 -0.2334 0.1210 0.1210 0.4202 0.4202 0.4794 0.4794 0.6886 0.6886 0.7537 0.7537 0.9268 0.9268 1.1267 1.1267 4.3783 4.3783 5.2479 5.2479 5.3126 5.3126 5.3766 5.3766 5.4403 5.4403 6.1868 6.1868 k = 0.3333 0.5774 0.3984 ( 8670 PWs) bands (ev): -12.0374 -12.0374 -11.8554 -11.8554 -11.8467 -11.8467 -11.8409 -11.8409 -11.8164 -11.8164 -11.8068 -11.8068 -1.5379 -1.5379 -1.2752 -1.2752 -1.2588 -1.2588 -1.2553 -1.2553 -1.1482 -1.1482 -1.1323 -1.1323 -0.5928 -0.5928 -0.5726 -0.5726 -0.4587 -0.4587 -0.2884 -0.2884 -0.2598 -0.2598 0.0720 0.0720 0.4543 0.4543 0.5148 0.5148 0.6887 0.6887 0.7541 0.7541 0.9400 0.9400 1.1127 1.1127 4.4879 4.4879 5.2528 5.2528 5.3173 5.3173 5.3628 5.3628 5.4276 5.4276 6.0446 6.0446 k = 0.3333 0.5774 0.4183 ( 8658 PWs) bands (ev): -12.0219 -12.0219 -11.8614 -11.8614 -11.8475 -11.8475 -11.8434 -11.8434 -11.8194 -11.8194 -11.8099 -11.8099 -1.5126 -1.5126 -1.2878 -1.2878 -1.2570 -1.2570 -1.2515 -1.2515 -1.1644 -1.1644 -1.1490 -1.1490 -0.5744 -0.5744 -0.5528 -0.5528 -0.4250 -0.4250 -0.3160 -0.3160 -0.2872 -0.2872 0.0229 0.0229 0.4873 0.4873 0.5489 0.5489 0.6856 0.6856 0.7512 0.7512 0.9536 0.9536 1.0985 1.0985 4.6011 4.6011 5.2582 5.2582 5.3225 5.3225 5.3497 5.3497 5.4154 5.4154 5.9035 5.9035 k = 0.3333 0.5774 0.4382 ( 8661 PWs) bands (ev): -12.0061 -12.0061 -11.8759 -11.8759 -11.8460 -11.8460 -11.8400 -11.8400 -11.8223 -11.8223 -11.8131 -11.8131 -1.4871 -1.4871 -1.3035 -1.3035 -1.2538 -1.2538 -1.2466 -1.2466 -1.1795 -1.1795 -1.1647 -1.1647 -0.5539 -0.5539 -0.5309 -0.5309 -0.3884 -0.3884 -0.3440 -0.3440 -0.3151 -0.3151 -0.0262 -0.0262 0.5186 0.5186 0.5811 0.5811 0.6793 0.6793 0.7450 0.7450 0.9674 0.9674 1.0840 1.0840 4.7175 4.7175 5.2642 5.2642 5.3278 5.3278 5.3372 5.3372 5.4038 5.4038 5.7638 5.7638 k = 0.3333 0.5774 0.4582 ( 8655 PWs) bands (ev): -11.9901 -11.9901 -11.8918 -11.8918 -11.8433 -11.8433 -11.8366 -11.8366 -11.8253 -11.8253 -11.8163 -11.8163 -1.4615 -1.4615 -1.3216 -1.3216 -1.2493 -1.2493 -1.2407 -1.2407 -1.1934 -1.1934 -1.1792 -1.1792 -0.5315 -0.5315 -0.5074 -0.5074 -0.3723 -0.3723 -0.3523 -0.3523 -0.3401 -0.3401 -0.0749 -0.0749 0.5480 0.5480 0.6113 0.6113 0.6697 0.6697 0.7353 0.7353 0.9816 0.9816 1.0694 1.0694 4.8372 4.8372 5.2708 5.2708 5.3254 5.3254 5.3331 5.3331 5.3929 5.3929 5.6266 5.6266 k = 0.3333 0.5774 0.4781 ( 8640 PWs) bands (ev): -11.9738 -11.9738 -11.9080 -11.9080 -11.8404 -11.8404 -11.8332 -11.8332 -11.8283 -11.8283 -11.8197 -11.8197 -1.4362 -1.4362 -1.3418 -1.3418 -1.2435 -1.2435 -1.2336 -1.2336 -1.2061 -1.2061 -1.1926 -1.1926 -0.5075 -0.5075 -0.4823 -0.4823 -0.4005 -0.4005 -0.3731 -0.3731 -0.3061 -0.3061 -0.1232 -0.1232 0.5752 0.5752 0.6391 0.6391 0.6568 0.6568 0.7224 0.7224 0.9960 0.9960 1.0547 1.0547 4.9598 4.9598 5.2781 5.2781 5.3144 5.3144 5.3362 5.3362 5.3828 5.3828 5.4942 5.4942 k = 0.3333 0.5774 0.4980 ( 8640 PWs) bands (ev): -11.9574 -11.9574 -11.9245 -11.9245 -11.8374 -11.8374 -11.8313 -11.8313 -11.8298 -11.8298 -11.8230 -11.8230 -1.4112 -1.4112 -1.3638 -1.3638 -1.2362 -1.2362 -1.2253 -1.2253 -1.2175 -1.2175 -1.2048 -1.2048 -0.4821 -0.4821 -0.4561 -0.4561 -0.4284 -0.4284 -0.4012 -0.4012 -0.2626 -0.2626 -0.1708 -0.1708 0.5999 0.5999 0.6408 0.6408 0.6644 0.6644 0.7061 0.7061 1.0105 1.0105 1.0399 1.0399 5.0847 5.0847 5.2860 5.2860 5.3042 5.3042 5.3156 5.3156 5.3735 5.3735 5.3890 5.3890 k = 0.3333 0.5774 0.5179 ( 8646 PWs) bands (ev): -11.9410 -11.9410 -11.9410 -11.9410 -11.8343 -11.8343 -11.8343 -11.8343 -11.8264 -11.8264 -11.8264 -11.8264 -1.3870 -1.3870 -1.3870 -1.3870 -1.2276 -1.2276 -1.2276 -1.2276 -1.2157 -1.2157 -1.2157 -1.2157 -0.4557 -0.4557 -0.4557 -0.4557 -0.4290 -0.4290 -0.4290 -0.4290 -0.2173 -0.2173 -0.2173 -0.2173 0.6218 0.6218 0.6218 0.6218 0.6868 0.6868 0.6868 0.6868 1.0252 1.0252 1.0252 1.0252 5.2099 5.2099 5.2099 5.2099 5.2947 5.2947 5.2947 5.2947 5.3698 5.3698 5.3698 5.3698 Writing output data file ZrCl3.save init_run : 0.18s CPU 0.29s WALL ( 1 calls) electrons : 306.59s CPU 309.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 306.58s CPU 309.95s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 245 calls) cegterg : 282.47s CPU 285.22s WALL ( 565 calls) Called by sum_band: Called by *egterg: h_psi : 156.19s CPU 158.86s WALL ( 10120 calls) s_psi : 9.28s CPU 9.50s WALL ( 10120 calls) g_psi : 0.26s CPU 0.27s WALL ( 9310 calls) cdiaghg : 105.93s CPU 106.26s WALL ( 9555 calls) cegterg:over : 10.75s CPU 10.88s WALL ( 9310 calls) cegterg:upda : 8.34s CPU 8.28s WALL ( 9310 calls) cegterg:last : 4.58s CPU 4.49s WALL ( 1296 calls) cdiaghg:chol : 4.32s CPU 4.43s WALL ( 9555 calls) cdiaghg:inve : 2.20s CPU 2.16s WALL ( 9555 calls) cdiaghg:para : 5.87s CPU 5.92s WALL ( 19110 calls) Called by h_psi: h_psi:vloc : 132.84s CPU 135.67s WALL ( 10120 calls) h_psi:vnl : 23.08s CPU 22.91s WALL ( 10120 calls) add_vuspsi : 12.27s CPU 12.15s WALL ( 10120 calls) General routines calbec : 10.75s CPU 10.73s WALL ( 10120 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 128.33s CPU 131.06s WALL ( 885304 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 490 calls) Parallel routines fft_scatter : 77.17s CPU 79.05s WALL ( 885327 calls) PWSCF : 5m36.47s CPU 5m50.20s WALL This run was terminated on: 8:33:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=