Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./FeTe.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 18 5 819 550 91 Max 24 19 6 826 568 96 Sum 847 649 199 29615 20111 3331 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 476.8916 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.180959 celldm(2)= 1.000000 celldm(3)= 1.487105 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 1.487105 ) 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 0.672447 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 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 ) ( 0.7435526 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7435526 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.7435526 ) 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 ) ( 0.7435526 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7435526 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7435526 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -0.7435526 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7435526 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -0.7435526 ) 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 ) ( -0.7435526 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7435526 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7435526 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 357 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028011 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028011 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028011 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028011 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028011 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028011 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028011 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028011 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028011 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028011 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028011 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028011 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028011 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028011 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028011 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028011 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028011 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028011 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028011 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028011 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028011 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028011 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028011 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028011 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028011 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028011 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028011 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028011 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028011 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028011 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028011 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028011 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028011 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028011 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028011 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028011 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028011 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028011 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028011 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028011 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028011 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028011 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028011 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028011 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028011 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028011 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028011 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028011 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028011 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028011 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028011 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028011 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028011 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028011 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028011 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028011 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028011 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028011 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028011 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028011 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028011 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028011 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028011 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028011 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028011 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028011 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028011 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028011 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028011 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028011 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028011 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028011 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028011 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028011 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 80) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0028011 k( 81) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0028011 k( 82) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0028011 k( 83) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0028011 k( 84) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0028011 k( 85) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0028011 k( 86) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0028011 k( 87) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0028011 k( 88) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0028011 k( 89) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0028011 k( 90) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0028011 k( 91) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0028011 k( 92) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0028011 k( 93) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028011 k( 94) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0028011 k( 95) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0028011 k( 96) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0028011 k( 97) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0028011 k( 98) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0028011 k( 99) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0028011 k( 100) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0028011 k( 101) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0028011 k( 102) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0028011 k( 103) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0028011 k( 104) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0028011 k( 105) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0028011 k( 106) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0028011 k( 107) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028011 k( 108) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0028011 k( 109) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0028011 k( 110) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0028011 k( 111) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0028011 k( 112) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0028011 k( 113) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0028011 k( 114) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0028011 k( 115) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0028011 k( 116) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0028011 k( 117) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0028011 k( 118) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0028011 k( 119) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0028011 k( 120) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0028011 k( 121) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028011 k( 122) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0028011 k( 123) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0028011 k( 124) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0028011 k( 125) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0028011 k( 126) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0028011 k( 127) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0028011 k( 128) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0028011 k( 129) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0028011 k( 130) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0028011 k( 131) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0028011 k( 132) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0028011 k( 133) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0028011 k( 134) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0028011 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 137) = ( 0.0000000 0.0000000 0.0120080), wk = 0.0028011 k( 138) = ( 0.0000000 0.0000000 0.0240160), wk = 0.0028011 k( 139) = ( 0.0000000 0.0000000 0.0360240), wk = 0.0028011 k( 140) = ( 0.0000000 0.0000000 0.0480320), wk = 0.0028011 k( 141) = ( 0.0000000 0.0000000 0.0600399), wk = 0.0028011 k( 142) = ( 0.0000000 0.0000000 0.0720479), wk = 0.0028011 k( 143) = ( 0.0000000 0.0000000 0.0840559), wk = 0.0028011 k( 144) = ( 0.0000000 0.0000000 0.0960639), wk = 0.0028011 k( 145) = ( 0.0000000 0.0000000 0.1080719), wk = 0.0028011 k( 146) = ( 0.0000000 0.0000000 0.1200799), wk = 0.0028011 k( 147) = ( 0.0000000 0.0000000 0.1320879), wk = 0.0028011 k( 148) = ( 0.0000000 0.0000000 0.1440959), wk = 0.0028011 k( 149) = ( 0.0000000 0.0000000 0.1561039), wk = 0.0028011 k( 150) = ( 0.0000000 0.0000000 0.1681118), wk = 0.0028011 k( 151) = ( 0.0000000 0.0000000 0.1801198), wk = 0.0028011 k( 152) = ( 0.0000000 0.0000000 0.1921278), wk = 0.0028011 k( 153) = ( 0.0000000 0.0000000 0.2041358), wk = 0.0028011 k( 154) = ( 0.0000000 0.0000000 0.2161438), wk = 0.0028011 k( 155) = ( 0.0000000 0.0000000 0.2281518), wk = 0.0028011 k( 156) = ( 0.0000000 0.0000000 0.2401598), wk = 0.0028011 k( 157) = ( 0.0000000 0.0000000 0.2521678), wk = 0.0028011 k( 158) = ( 0.0000000 0.0000000 0.2641757), wk = 0.0028011 k( 159) = ( 0.0000000 0.0000000 0.2761837), wk = 0.0028011 k( 160) = ( 0.0000000 0.0000000 0.2881917), wk = 0.0028011 k( 161) = ( 0.0000000 0.0000000 0.3001997), wk = 0.0028011 k( 162) = ( 0.0000000 0.0000000 0.3122077), wk = 0.0028011 k( 163) = ( 0.0000000 0.0000000 0.3242157), wk = 0.0028011 k( 164) = ( 0.0000000 0.0000000 0.3362237), wk = 0.0028011 k( 165) = ( 0.0000000 0.0000000 0.3362237), wk = 0.0028011 k( 166) = ( 0.0104167 0.0060141 0.3362237), wk = 0.0028011 k( 167) = ( 0.0208333 0.0120281 0.3362237), wk = 0.0028011 k( 168) = ( 0.0312500 0.0180422 0.3362237), wk = 0.0028011 k( 169) = ( 0.0416667 0.0240563 0.3362237), wk = 0.0028011 k( 170) = ( 0.0520833 0.0300703 0.3362237), wk = 0.0028011 k( 171) = ( 0.0625000 0.0360844 0.3362237), wk = 0.0028011 k( 172) = ( 0.0729167 0.0420985 0.3362237), wk = 0.0028011 k( 173) = ( 0.0833333 0.0481125 0.3362237), wk = 0.0028011 k( 174) = ( 0.0937500 0.0541266 0.3362237), wk = 0.0028011 k( 175) = ( 0.1041667 0.0601407 0.3362237), wk = 0.0028011 k( 176) = ( 0.1145833 0.0661547 0.3362237), wk = 0.0028011 k( 177) = ( 0.1250000 0.0721688 0.3362237), wk = 0.0028011 k( 178) = ( 0.1354167 0.0781829 0.3362237), wk = 0.0028011 k( 179) = ( 0.1458333 0.0841969 0.3362237), wk = 0.0028011 k( 180) = ( 0.1562500 0.0902110 0.3362237), wk = 0.0028011 k( 181) = ( 0.1666667 0.0962250 0.3362237), wk = 0.0028011 k( 182) = ( 0.1770833 0.1022391 0.3362237), wk = 0.0028011 k( 183) = ( 0.1875000 0.1082532 0.3362237), wk = 0.0028011 k( 184) = ( 0.1979167 0.1142672 0.3362237), wk = 0.0028011 k( 185) = ( 0.2083333 0.1202813 0.3362237), wk = 0.0028011 k( 186) = ( 0.2187500 0.1262954 0.3362237), wk = 0.0028011 k( 187) = ( 0.2291667 0.1323094 0.3362237), wk = 0.0028011 k( 188) = ( 0.2395833 0.1383235 0.3362237), wk = 0.0028011 k( 189) = ( 0.2500000 0.1443376 0.3362237), wk = 0.0028011 k( 190) = ( 0.2604167 0.1503516 0.3362237), wk = 0.0028011 k( 191) = ( 0.2708333 0.1563657 0.3362237), wk = 0.0028011 k( 192) = ( 0.2812500 0.1623798 0.3362237), wk = 0.0028011 k( 193) = ( 0.2916667 0.1683938 0.3362237), wk = 0.0028011 k( 194) = ( 0.3020833 0.1744079 0.3362237), wk = 0.0028011 k( 195) = ( 0.3125000 0.1804220 0.3362237), wk = 0.0028011 k( 196) = ( 0.3229167 0.1864360 0.3362237), wk = 0.0028011 k( 197) = ( 0.3333333 0.1924501 0.3362237), wk = 0.0028011 k( 198) = ( 0.3437500 0.1984642 0.3362237), wk = 0.0028011 k( 199) = ( 0.3541667 0.2044782 0.3362237), wk = 0.0028011 k( 200) = ( 0.3645833 0.2104923 0.3362237), wk = 0.0028011 k( 201) = ( 0.3750000 0.2165064 0.3362237), wk = 0.0028011 k( 202) = ( 0.3854167 0.2225204 0.3362237), wk = 0.0028011 k( 203) = ( 0.3958333 0.2285345 0.3362237), wk = 0.0028011 k( 204) = ( 0.4062500 0.2345485 0.3362237), wk = 0.0028011 k( 205) = ( 0.4166667 0.2405626 0.3362237), wk = 0.0028011 k( 206) = ( 0.4270833 0.2465767 0.3362237), wk = 0.0028011 k( 207) = ( 0.4375000 0.2525907 0.3362237), wk = 0.0028011 k( 208) = ( 0.4479167 0.2586048 0.3362237), wk = 0.0028011 k( 209) = ( 0.4583333 0.2646189 0.3362237), wk = 0.0028011 k( 210) = ( 0.4687500 0.2706329 0.3362237), wk = 0.0028011 k( 211) = ( 0.4791667 0.2766470 0.3362237), wk = 0.0028011 k( 212) = ( 0.4895833 0.2826611 0.3362237), wk = 0.0028011 k( 213) = ( 0.5000000 0.2886751 0.3362237), wk = 0.0028011 k( 214) = ( 0.5000000 0.2886751 0.3362237), wk = 0.0028011 k( 215) = ( 0.4940476 0.2989850 0.3362237), wk = 0.0028011 k( 216) = ( 0.4880952 0.3092948 0.3362237), wk = 0.0028011 k( 217) = ( 0.4821429 0.3196046 0.3362237), wk = 0.0028011 k( 218) = ( 0.4761905 0.3299144 0.3362237), wk = 0.0028011 k( 219) = ( 0.4702381 0.3402243 0.3362237), wk = 0.0028011 k( 220) = ( 0.4642857 0.3505341 0.3362237), wk = 0.0028011 k( 221) = ( 0.4583333 0.3608439 0.3362237), wk = 0.0028011 k( 222) = ( 0.4523810 0.3711537 0.3362237), wk = 0.0028011 k( 223) = ( 0.4464286 0.3814636 0.3362237), wk = 0.0028011 k( 224) = ( 0.4404762 0.3917734 0.3362237), wk = 0.0028011 k( 225) = ( 0.4345238 0.4020832 0.3362237), wk = 0.0028011 k( 226) = ( 0.4285714 0.4123930 0.3362237), wk = 0.0028011 k( 227) = ( 0.4226190 0.4227029 0.3362237), wk = 0.0028011 k( 228) = ( 0.4166667 0.4330127 0.3362237), wk = 0.0028011 k( 229) = ( 0.4107143 0.4433225 0.3362237), wk = 0.0028011 k( 230) = ( 0.4047619 0.4536324 0.3362237), wk = 0.0028011 k( 231) = ( 0.3988095 0.4639422 0.3362237), wk = 0.0028011 k( 232) = ( 0.3928571 0.4742520 0.3362237), wk = 0.0028011 k( 233) = ( 0.3869048 0.4845618 0.3362237), wk = 0.0028011 k( 234) = ( 0.3809524 0.4948717 0.3362237), wk = 0.0028011 k( 235) = ( 0.3750000 0.5051815 0.3362237), wk = 0.0028011 k( 236) = ( 0.3690476 0.5154913 0.3362237), wk = 0.0028011 k( 237) = ( 0.3630952 0.5258011 0.3362237), wk = 0.0028011 k( 238) = ( 0.3571429 0.5361110 0.3362237), wk = 0.0028011 k( 239) = ( 0.3511905 0.5464208 0.3362237), wk = 0.0028011 k( 240) = ( 0.3452381 0.5567306 0.3362237), wk = 0.0028011 k( 241) = ( 0.3392857 0.5670404 0.3362237), wk = 0.0028011 k( 242) = ( 0.3333333 0.5773503 0.3362237), wk = 0.0028011 k( 243) = ( 0.3333333 0.5773503 0.3362237), wk = 0.0028011 k( 244) = ( 0.3273810 0.5670404 0.3362237), wk = 0.0028011 k( 245) = ( 0.3214286 0.5567306 0.3362237), wk = 0.0028011 k( 246) = ( 0.3154762 0.5464208 0.3362237), wk = 0.0028011 k( 247) = ( 0.3095238 0.5361110 0.3362237), wk = 0.0028011 k( 248) = ( 0.3035714 0.5258011 0.3362237), wk = 0.0028011 k( 249) = ( 0.2976190 0.5154913 0.3362237), wk = 0.0028011 k( 250) = ( 0.2916667 0.5051815 0.3362237), wk = 0.0028011 k( 251) = ( 0.2857143 0.4948717 0.3362237), wk = 0.0028011 k( 252) = ( 0.2797619 0.4845618 0.3362237), wk = 0.0028011 k( 253) = ( 0.2738095 0.4742520 0.3362237), wk = 0.0028011 k( 254) = ( 0.2678571 0.4639422 0.3362237), wk = 0.0028011 k( 255) = ( 0.2619048 0.4536324 0.3362237), wk = 0.0028011 k( 256) = ( 0.2559524 0.4433225 0.3362237), wk = 0.0028011 k( 257) = ( 0.2500000 0.4330127 0.3362237), wk = 0.0028011 k( 258) = ( 0.2440476 0.4227029 0.3362237), wk = 0.0028011 k( 259) = ( 0.2380952 0.4123931 0.3362237), wk = 0.0028011 k( 260) = ( 0.2321429 0.4020832 0.3362237), wk = 0.0028011 k( 261) = ( 0.2261905 0.3917734 0.3362237), wk = 0.0028011 k( 262) = ( 0.2202381 0.3814636 0.3362237), wk = 0.0028011 k( 263) = ( 0.2142857 0.3711537 0.3362237), wk = 0.0028011 k( 264) = ( 0.2083333 0.3608439 0.3362237), wk = 0.0028011 k( 265) = ( 0.2023810 0.3505341 0.3362237), wk = 0.0028011 k( 266) = ( 0.1964286 0.3402243 0.3362237), wk = 0.0028011 k( 267) = ( 0.1904762 0.3299144 0.3362237), wk = 0.0028011 k( 268) = ( 0.1845238 0.3196046 0.3362237), wk = 0.0028011 k( 269) = ( 0.1785714 0.3092948 0.3362237), wk = 0.0028011 k( 270) = ( 0.1726190 0.2989850 0.3362237), wk = 0.0028011 k( 271) = ( 0.1666667 0.2886751 0.3362237), wk = 0.0028011 k( 272) = ( 0.1607143 0.2783653 0.3362237), wk = 0.0028011 k( 273) = ( 0.1547619 0.2680555 0.3362237), wk = 0.0028011 k( 274) = ( 0.1488095 0.2577456 0.3362237), wk = 0.0028011 k( 275) = ( 0.1428571 0.2474358 0.3362237), wk = 0.0028011 k( 276) = ( 0.1369048 0.2371260 0.3362237), wk = 0.0028011 k( 277) = ( 0.1309524 0.2268162 0.3362237), wk = 0.0028011 k( 278) = ( 0.1250000 0.2165064 0.3362237), wk = 0.0028011 k( 279) = ( 0.1190476 0.2061965 0.3362237), wk = 0.0028011 k( 280) = ( 0.1130952 0.1958867 0.3362237), wk = 0.0028011 k( 281) = ( 0.1071429 0.1855769 0.3362237), wk = 0.0028011 k( 282) = ( 0.1011905 0.1752671 0.3362237), wk = 0.0028011 k( 283) = ( 0.0952381 0.1649572 0.3362237), wk = 0.0028011 k( 284) = ( 0.0892857 0.1546474 0.3362237), wk = 0.0028011 k( 285) = ( 0.0833333 0.1443376 0.3362237), wk = 0.0028011 k( 286) = ( 0.0773810 0.1340277 0.3362237), wk = 0.0028011 k( 287) = ( 0.0714286 0.1237179 0.3362237), wk = 0.0028011 k( 288) = ( 0.0654762 0.1134081 0.3362237), wk = 0.0028011 k( 289) = ( 0.0595238 0.1030983 0.3362237), wk = 0.0028011 k( 290) = ( 0.0535714 0.0927884 0.3362237), wk = 0.0028011 k( 291) = ( 0.0476191 0.0824786 0.3362237), wk = 0.0028011 k( 292) = ( 0.0416667 0.0721688 0.3362237), wk = 0.0028011 k( 293) = ( 0.0357143 0.0618590 0.3362237), wk = 0.0028011 k( 294) = ( 0.0297619 0.0515491 0.3362237), wk = 0.0028011 k( 295) = ( 0.0238095 0.0412393 0.3362237), wk = 0.0028011 k( 296) = ( 0.0178571 0.0309295 0.3362237), wk = 0.0028011 k( 297) = ( 0.0119048 0.0206196 0.3362237), wk = 0.0028011 k( 298) = ( 0.0059524 0.0103098 0.3362237), wk = 0.0028011 k( 299) = ( 0.0000000 0.0000000 0.3362237), wk = 0.0028011 k( 300) = ( 0.5000000 0.2886751 0.3362237), wk = 0.0028011 k( 301) = ( 0.5000000 0.2886751 0.3242157), wk = 0.0028011 k( 302) = ( 0.5000000 0.2886751 0.3122077), wk = 0.0028011 k( 303) = ( 0.5000000 0.2886751 0.3001997), wk = 0.0028011 k( 304) = ( 0.5000000 0.2886751 0.2881917), wk = 0.0028011 k( 305) = ( 0.5000000 0.2886751 0.2761837), wk = 0.0028011 k( 306) = ( 0.5000000 0.2886751 0.2641757), wk = 0.0028011 k( 307) = ( 0.5000000 0.2886751 0.2521678), wk = 0.0028011 k( 308) = ( 0.5000000 0.2886751 0.2401598), wk = 0.0028011 k( 309) = ( 0.5000000 0.2886751 0.2281518), wk = 0.0028011 k( 310) = ( 0.5000000 0.2886751 0.2161438), wk = 0.0028011 k( 311) = ( 0.5000000 0.2886751 0.2041358), wk = 0.0028011 k( 312) = ( 0.5000000 0.2886751 0.1921278), wk = 0.0028011 k( 313) = ( 0.5000000 0.2886751 0.1801198), wk = 0.0028011 k( 314) = ( 0.5000000 0.2886751 0.1681118), wk = 0.0028011 k( 315) = ( 0.5000000 0.2886751 0.1561039), wk = 0.0028011 k( 316) = ( 0.5000000 0.2886751 0.1440959), wk = 0.0028011 k( 317) = ( 0.5000000 0.2886751 0.1320879), wk = 0.0028011 k( 318) = ( 0.5000000 0.2886751 0.1200799), wk = 0.0028011 k( 319) = ( 0.5000000 0.2886751 0.1080719), wk = 0.0028011 k( 320) = ( 0.5000000 0.2886751 0.0960639), wk = 0.0028011 k( 321) = ( 0.5000000 0.2886751 0.0840559), wk = 0.0028011 k( 322) = ( 0.5000000 0.2886751 0.0720479), wk = 0.0028011 k( 323) = ( 0.5000000 0.2886751 0.0600399), wk = 0.0028011 k( 324) = ( 0.5000000 0.2886751 0.0480320), wk = 0.0028011 k( 325) = ( 0.5000000 0.2886751 0.0360240), wk = 0.0028011 k( 326) = ( 0.5000000 0.2886751 0.0240160), wk = 0.0028011 k( 327) = ( 0.5000000 0.2886751 0.0120080), wk = 0.0028011 k( 328) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 329) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 330) = ( 0.3333333 0.5773503 0.0120080), wk = 0.0028011 k( 331) = ( 0.3333333 0.5773503 0.0240160), wk = 0.0028011 k( 332) = ( 0.3333333 0.5773503 0.0360240), wk = 0.0028011 k( 333) = ( 0.3333333 0.5773503 0.0480320), wk = 0.0028011 k( 334) = ( 0.3333333 0.5773503 0.0600399), wk = 0.0028011 k( 335) = ( 0.3333333 0.5773503 0.0720479), wk = 0.0028011 k( 336) = ( 0.3333333 0.5773503 0.0840559), wk = 0.0028011 k( 337) = ( 0.3333333 0.5773503 0.0960639), wk = 0.0028011 k( 338) = ( 0.3333333 0.5773503 0.1080719), wk = 0.0028011 k( 339) = ( 0.3333333 0.5773503 0.1200799), wk = 0.0028011 k( 340) = ( 0.3333333 0.5773503 0.1320879), wk = 0.0028011 k( 341) = ( 0.3333333 0.5773503 0.1440959), wk = 0.0028011 k( 342) = ( 0.3333333 0.5773503 0.1561039), wk = 0.0028011 k( 343) = ( 0.3333333 0.5773503 0.1681118), wk = 0.0028011 k( 344) = ( 0.3333333 0.5773503 0.1801198), wk = 0.0028011 k( 345) = ( 0.3333333 0.5773503 0.1921278), wk = 0.0028011 k( 346) = ( 0.3333333 0.5773503 0.2041358), wk = 0.0028011 k( 347) = ( 0.3333333 0.5773503 0.2161438), wk = 0.0028011 k( 348) = ( 0.3333333 0.5773503 0.2281518), wk = 0.0028011 k( 349) = ( 0.3333333 0.5773503 0.2401598), wk = 0.0028011 k( 350) = ( 0.3333333 0.5773503 0.2521678), wk = 0.0028011 k( 351) = ( 0.3333333 0.5773503 0.2641757), wk = 0.0028011 k( 352) = ( 0.3333333 0.5773503 0.2761837), wk = 0.0028011 k( 353) = ( 0.3333333 0.5773503 0.2881917), wk = 0.0028011 k( 354) = ( 0.3333333 0.5773503 0.3001997), wk = 0.0028011 k( 355) = ( 0.3333333 0.5773503 0.3122077), wk = 0.0028011 k( 356) = ( 0.3333333 0.5773503 0.3242157), wk = 0.0028011 k( 357) = ( 0.3333333 0.5773503 0.3362237), wk = 0.0028011 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0028011 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0028011 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0028011 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0028011 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0028011 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0028011 k( 8) = ( 0.0729167 0.0000000 -0.0000000), wk = 0.0028011 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0028011 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0028011 k( 11) = ( 0.1041667 0.0000000 -0.0000000), wk = 0.0028011 k( 12) = ( 0.1145833 -0.0000000 -0.0000000), wk = 0.0028011 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0028011 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0028011 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0028011 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0028011 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0028011 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0028011 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0028011 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0028011 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0028011 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0028011 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0028011 k( 24) = ( 0.2395833 0.0000000 0.0000000), wk = 0.0028011 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028011 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0028011 k( 27) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0028011 k( 28) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0028011 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028011 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0028011 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0028011 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028011 k( 33) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0028011 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0028011 k( 35) = ( 0.3541667 0.0000000 0.0000000), wk = 0.0028011 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0028011 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028011 k( 38) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0028011 k( 39) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0028011 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0028011 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028011 k( 42) = ( 0.4270833 0.0000000 -0.0000000), wk = 0.0028011 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0028011 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0028011 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0028011 k( 46) = ( 0.4687500 -0.0000000 0.0000000), wk = 0.0028011 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0028011 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0028011 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028011 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028011 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028011 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028011 k( 53) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0028011 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0028011 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0028011 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0028011 k( 57) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0028011 k( 58) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0028011 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028011 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0028011 k( 61) = ( 0.4345238 0.1309524 -0.0000000), wk = 0.0028011 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028011 k( 63) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0028011 k( 64) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028011 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0028011 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028011 k( 67) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0028011 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0028011 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0028011 k( 70) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0028011 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028011 k( 72) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0028011 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028011 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028011 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0028011 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028011 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0028011 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 80) = ( 0.3273810 0.3273809 -0.0000000), wk = 0.0028011 k( 81) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0028011 k( 82) = ( 0.3154762 0.3154762 -0.0000000), wk = 0.0028011 k( 83) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0028011 k( 84) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0028011 k( 85) = ( 0.2976190 0.2976191 0.0000000), wk = 0.0028011 k( 86) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0028011 k( 87) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0028011 k( 88) = ( 0.2797619 0.2797619 0.0000000), wk = 0.0028011 k( 89) = ( 0.2738095 0.2738095 -0.0000000), wk = 0.0028011 k( 90) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0028011 k( 91) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0028011 k( 92) = ( 0.2559524 0.2559524 0.0000000), wk = 0.0028011 k( 93) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028011 k( 94) = ( 0.2440476 0.2440476 0.0000000), wk = 0.0028011 k( 95) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0028011 k( 96) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0028011 k( 97) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0028011 k( 98) = ( 0.2202381 0.2202381 -0.0000000), wk = 0.0028011 k( 99) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0028011 k( 100) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0028011 k( 101) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0028011 k( 102) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0028011 k( 103) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0028011 k( 104) = ( 0.1845238 0.1845238 -0.0000000), wk = 0.0028011 k( 105) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0028011 k( 106) = ( 0.1726190 0.1726190 0.0000000), wk = 0.0028011 k( 107) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028011 k( 108) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0028011 k( 109) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0028011 k( 110) = ( 0.1488095 0.1488095 -0.0000000), wk = 0.0028011 k( 111) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0028011 k( 112) = ( 0.1369048 0.1369048 -0.0000000), wk = 0.0028011 k( 113) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0028011 k( 114) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028011 k( 115) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0028011 k( 116) = ( 0.1130952 0.1130952 -0.0000000), wk = 0.0028011 k( 117) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0028011 k( 118) = ( 0.1011905 0.1011905 -0.0000000), wk = 0.0028011 k( 119) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0028011 k( 120) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0028011 k( 121) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0028011 k( 122) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0028011 k( 123) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0028011 k( 124) = ( 0.0654762 0.0654762 -0.0000000), wk = 0.0028011 k( 125) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0028011 k( 126) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0028011 k( 127) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0028011 k( 128) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0028011 k( 129) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0028011 k( 130) = ( 0.0297619 0.0297619 0.0000000), wk = 0.0028011 k( 131) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0028011 k( 132) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0028011 k( 133) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0028011 k( 134) = ( 0.0059524 0.0059524 -0.0000000), wk = 0.0028011 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 137) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0028011 k( 138) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0028011 k( 139) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0028011 k( 140) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0028011 k( 141) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0028011 k( 142) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0028011 k( 143) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0028011 k( 144) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028011 k( 145) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0028011 k( 146) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0028011 k( 147) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0028011 k( 148) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0028011 k( 149) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0028011 k( 150) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028011 k( 151) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0028011 k( 152) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028011 k( 153) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0028011 k( 154) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0028011 k( 155) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0028011 k( 156) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0028011 k( 157) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0028011 k( 158) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0028011 k( 159) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0028011 k( 160) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028011 k( 161) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0028011 k( 162) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0028011 k( 163) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0028011 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 166) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0028011 k( 167) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028011 k( 168) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0028011 k( 169) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0028011 k( 170) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0028011 k( 171) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028011 k( 172) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028011 k( 173) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028011 k( 174) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0028011 k( 175) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028011 k( 176) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028011 k( 177) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028011 k( 178) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028011 k( 179) = ( 0.1458333 0.0000000 0.5000000), wk = 0.0028011 k( 180) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028011 k( 181) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0028011 k( 182) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0028011 k( 183) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028011 k( 184) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0028011 k( 185) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0028011 k( 186) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028011 k( 187) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028011 k( 188) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0028011 k( 189) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028011 k( 190) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028011 k( 191) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028011 k( 192) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028011 k( 193) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028011 k( 194) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0028011 k( 195) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028011 k( 196) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028011 k( 197) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0028011 k( 198) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0028011 k( 199) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0028011 k( 200) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028011 k( 201) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028011 k( 202) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0028011 k( 203) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0028011 k( 204) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0028011 k( 205) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028011 k( 206) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0028011 k( 207) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028011 k( 208) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028011 k( 209) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028011 k( 210) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028011 k( 211) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028011 k( 212) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028011 k( 213) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028011 k( 214) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028011 k( 215) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028011 k( 216) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028011 k( 217) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028011 k( 218) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028011 k( 219) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028011 k( 220) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028011 k( 221) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028011 k( 222) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028011 k( 223) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028011 k( 224) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028011 k( 225) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028011 k( 226) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028011 k( 227) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028011 k( 228) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028011 k( 229) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028011 k( 230) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028011 k( 231) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028011 k( 232) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028011 k( 233) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028011 k( 234) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028011 k( 235) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028011 k( 236) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028011 k( 237) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028011 k( 238) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028011 k( 239) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028011 k( 240) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028011 k( 241) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028011 k( 242) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 k( 243) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 k( 244) = ( 0.3273810 0.3273809 0.5000000), wk = 0.0028011 k( 245) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0028011 k( 246) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0028011 k( 247) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0028011 k( 248) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0028011 k( 249) = ( 0.2976190 0.2976191 0.5000000), wk = 0.0028011 k( 250) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0028011 k( 251) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0028011 k( 252) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0028011 k( 253) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0028011 k( 254) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0028011 k( 255) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0028011 k( 256) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0028011 k( 257) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028011 k( 258) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0028011 k( 259) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0028011 k( 260) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0028011 k( 261) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0028011 k( 262) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0028011 k( 263) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0028011 k( 264) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0028011 k( 265) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0028011 k( 266) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0028011 k( 267) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0028011 k( 268) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0028011 k( 269) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0028011 k( 270) = ( 0.1726190 0.1726190 0.5000000), wk = 0.0028011 k( 271) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028011 k( 272) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0028011 k( 273) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0028011 k( 274) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0028011 k( 275) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0028011 k( 276) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0028011 k( 277) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0028011 k( 278) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0028011 k( 279) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0028011 k( 280) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0028011 k( 281) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0028011 k( 282) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0028011 k( 283) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0028011 k( 284) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0028011 k( 285) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028011 k( 286) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0028011 k( 287) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0028011 k( 288) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0028011 k( 289) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0028011 k( 290) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0028011 k( 291) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0028011 k( 292) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0028011 k( 293) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0028011 k( 294) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0028011 k( 295) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0028011 k( 296) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0028011 k( 297) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0028011 k( 298) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0028011 k( 299) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 300) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028011 k( 301) = ( 0.5000000 0.0000000 0.4821429), wk = 0.0028011 k( 302) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0028011 k( 303) = ( 0.5000000 0.0000000 0.4464286), wk = 0.0028011 k( 304) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0028011 k( 305) = ( 0.5000000 0.0000000 0.4107143), wk = 0.0028011 k( 306) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0028011 k( 307) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0028011 k( 308) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0028011 k( 309) = ( 0.5000000 0.0000000 0.3392857), wk = 0.0028011 k( 310) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0028011 k( 311) = ( 0.5000000 0.0000000 0.3035714), wk = 0.0028011 k( 312) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0028011 k( 313) = ( 0.5000000 0.0000000 0.2678571), wk = 0.0028011 k( 314) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028011 k( 315) = ( 0.5000000 0.0000000 0.2321429), wk = 0.0028011 k( 316) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0028011 k( 317) = ( 0.5000000 0.0000000 0.1964286), wk = 0.0028011 k( 318) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0028011 k( 319) = ( 0.5000000 0.0000000 0.1607143), wk = 0.0028011 k( 320) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0028011 k( 321) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0028011 k( 322) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0028011 k( 323) = ( 0.5000000 0.0000000 0.0892857), wk = 0.0028011 k( 324) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0028011 k( 325) = ( 0.5000000 0.0000000 0.0535714), wk = 0.0028011 k( 326) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0028011 k( 327) = ( 0.5000000 0.0000000 0.0178571), wk = 0.0028011 k( 328) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028011 k( 329) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 330) = ( 0.3333333 0.3333333 0.0178571), wk = 0.0028011 k( 331) = ( 0.3333333 0.3333333 0.0357143), wk = 0.0028011 k( 332) = ( 0.3333333 0.3333333 0.0535714), wk = 0.0028011 k( 333) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0028011 k( 334) = ( 0.3333333 0.3333333 0.0892857), wk = 0.0028011 k( 335) = ( 0.3333333 0.3333333 0.1071429), wk = 0.0028011 k( 336) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0028011 k( 337) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0028011 k( 338) = ( 0.3333333 0.3333333 0.1607143), wk = 0.0028011 k( 339) = ( 0.3333333 0.3333333 0.1785714), wk = 0.0028011 k( 340) = ( 0.3333333 0.3333333 0.1964286), wk = 0.0028011 k( 341) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0028011 k( 342) = ( 0.3333333 0.3333333 0.2321429), wk = 0.0028011 k( 343) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028011 k( 344) = ( 0.3333333 0.3333333 0.2678571), wk = 0.0028011 k( 345) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0028011 k( 346) = ( 0.3333333 0.3333333 0.3035714), wk = 0.0028011 k( 347) = ( 0.3333333 0.3333333 0.3214286), wk = 0.0028011 k( 348) = ( 0.3333333 0.3333333 0.3392857), wk = 0.0028011 k( 349) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0028011 k( 350) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0028011 k( 351) = ( 0.3333333 0.3333333 0.3928571), wk = 0.0028011 k( 352) = ( 0.3333333 0.3333333 0.4107143), wk = 0.0028011 k( 353) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0028011 k( 354) = ( 0.3333333 0.3333333 0.4464286), wk = 0.0028011 k( 355) = ( 0.3333333 0.3333333 0.4642857), wk = 0.0028011 k( 356) = ( 0.3333333 0.3333333 0.4821429), wk = 0.0028011 k( 357) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 Dense grid: 29615 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 20111 G-vectors FFT dimensions: ( 32, 32, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 158, 36) NL pseudopotentials 0.16 Mb ( 79, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 821) G-vector shells 0.00 Mb ( 422) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 158, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./FeTe.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.5 secs Computing kpt #: 15 total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.5 secs Computing kpt #: 20 total cpu time spent up to now is 6.7 secs Computing kpt #: 21 total cpu time spent up to now is 6.9 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 total cpu time spent up to now is 7.9 secs Computing kpt #: 27 total cpu time spent up to now is 8.1 secs Computing kpt #: 28 total cpu time spent up to now is 8.3 secs Computing kpt #: 29 total cpu time spent up to now is 8.5 secs Computing kpt #: 30 total cpu time spent up to now is 8.7 secs Computing kpt #: 31 total cpu time spent up to now is 8.9 secs Computing kpt #: 32 total cpu time spent up to now is 9.1 secs Computing kpt #: 33 total cpu time spent up to now is 9.3 secs Computing kpt #: 34 total cpu time spent up to now is 9.5 secs Computing kpt #: 35 total cpu time spent up to now is 9.7 secs Computing kpt #: 36 total cpu time spent up to now is 9.9 secs Computing kpt #: 37 total cpu time spent up to now is 10.1 secs Computing kpt #: 38 total cpu time spent up to now is 10.3 secs Computing kpt #: 39 total cpu time spent up to now is 10.5 secs Computing kpt #: 40 total cpu time spent up to now is 10.7 secs Computing kpt #: 41 total cpu time spent up to now is 10.9 secs Computing kpt #: 42 total cpu time spent up to now is 11.1 secs Computing kpt #: 43 total cpu time spent up to now is 11.3 secs Computing kpt #: 44 total cpu time spent up to now is 11.5 secs Computing kpt #: 45 total cpu time spent up to now is 11.7 secs Computing kpt #: 46 total cpu time spent up to now is 11.9 secs Computing kpt #: 47 total cpu time spent up to now is 12.1 secs Computing kpt #: 48 total cpu time spent up to now is 12.3 secs Computing kpt #: 49 total cpu time spent up to now is 12.5 secs Computing kpt #: 50 total cpu time spent up to now is 12.7 secs Computing kpt #: 51 total cpu time spent up to now is 12.9 secs Computing kpt #: 52 total cpu time spent up to now is 13.1 secs Computing kpt #: 53 total cpu time spent up to now is 13.4 secs Computing kpt #: 54 total cpu time spent up to now is 13.6 secs Computing kpt #: 55 total cpu time spent up to now is 13.8 secs Computing kpt #: 56 total cpu time spent up to now is 14.0 secs Computing kpt #: 57 total cpu time spent up to now is 14.2 secs Computing kpt #: 58 total cpu time spent up to now is 14.4 secs Computing kpt #: 59 total cpu time spent up to now is 14.6 secs Computing kpt #: 60 total cpu time spent up to now is 14.8 secs Computing kpt #: 61 total cpu time spent up to now is 15.0 secs Computing kpt #: 62 total cpu time spent up to now is 15.2 secs Computing kpt #: 63 total cpu time spent up to now is 15.4 secs Computing kpt #: 64 total cpu time spent up to now is 15.6 secs Computing kpt #: 65 total cpu time spent up to now is 15.8 secs Computing kpt #: 66 total cpu time spent up to now is 16.0 secs Computing kpt #: 67 total cpu time spent up to now is 16.2 secs Computing kpt #: 68 total cpu time spent up to now is 16.4 secs Computing kpt #: 69 total cpu time spent up to now is 16.6 secs Computing kpt #: 70 total cpu time spent up to now is 16.8 secs Computing kpt #: 71 total cpu time spent up to now is 17.0 secs Computing kpt #: 72 total cpu time spent up to now is 17.2 secs Computing kpt #: 73 total cpu time spent up to now is 17.4 secs Computing kpt #: 74 total cpu time spent up to now is 17.6 secs Computing kpt #: 75 total cpu time spent up to now is 17.8 secs Computing kpt #: 76 total cpu time spent up to now is 18.0 secs Computing kpt #: 77 total cpu time spent up to now is 18.1 secs Computing kpt #: 78 total cpu time spent up to now is 18.3 secs Computing kpt #: 79 total cpu time spent up to now is 18.5 secs Computing kpt #: 80 total cpu time spent up to now is 18.7 secs Computing kpt #: 81 total cpu time spent up to now is 18.9 secs Computing kpt #: 82 total cpu time spent up to now is 19.1 secs Computing kpt #: 83 total cpu time spent up to now is 19.3 secs Computing kpt #: 84 total cpu time spent up to now is 19.5 secs Computing kpt #: 85 total cpu time spent up to now is 19.7 secs Computing kpt #: 86 total cpu time spent up to now is 19.9 secs Computing kpt #: 87 total cpu time spent up to now is 20.1 secs Computing kpt #: 88 total cpu time spent up to now is 20.3 secs Computing kpt #: 89 total cpu time spent up to now is 20.4 secs Computing kpt #: 90 total cpu time spent up to now is 20.6 secs Computing kpt #: 91 total cpu time spent up to now is 20.8 secs Computing kpt #: 92 total cpu time spent up to now is 21.0 secs Computing kpt #: 93 total cpu time spent up to now is 21.2 secs Computing kpt #: 94 total cpu time spent up to now is 21.4 secs Computing kpt #: 95 total cpu time spent up to now is 21.6 secs Computing kpt #: 96 total cpu time spent up to now is 21.8 secs Computing kpt #: 97 total cpu time spent up to now is 22.0 secs Computing kpt #: 98 total cpu time spent up to now is 22.2 secs Computing kpt #: 99 total cpu time spent up to now is 22.4 secs Computing kpt #: 100 total cpu time spent up to now is 22.6 secs Computing kpt #: 101 total cpu time spent up to now is 22.7 secs Computing kpt #: 102 total cpu time spent up to now is 22.9 secs Computing kpt #: 103 total cpu time spent up to now is 23.1 secs Computing kpt #: 104 total cpu time spent up to now is 23.3 secs Computing kpt #: 105 total cpu time spent up to now is 23.5 secs Computing kpt #: 106 total cpu time spent up to now is 23.7 secs Computing kpt #: 107 total cpu time spent up to now is 23.9 secs Computing kpt #: 108 total cpu time spent up to now is 24.1 secs Computing kpt #: 109 total cpu time spent up to now is 24.3 secs Computing kpt #: 110 total cpu time spent up to now is 24.5 secs Computing kpt #: 111 total cpu time spent up to now is 24.7 secs Computing kpt #: 112 total cpu time spent up to now is 24.9 secs Computing kpt #: 113 total cpu time spent up to now is 25.1 secs Computing kpt #: 114 total cpu time spent up to now is 25.3 secs Computing kpt #: 115 total cpu time spent up to now is 25.4 secs Computing kpt #: 116 total cpu time spent up to now is 25.6 secs Computing kpt #: 117 total cpu time spent up to now is 25.8 secs Computing kpt #: 118 total cpu time spent up to now is 26.0 secs Computing kpt #: 119 total cpu time spent up to now is 26.2 secs Computing kpt #: 120 total cpu time spent up to now is 26.4 secs Computing kpt #: 121 total cpu time spent up to now is 26.6 secs Computing kpt #: 122 total cpu time spent up to now is 26.8 secs Computing kpt #: 123 total cpu time spent up to now is 27.0 secs Computing kpt #: 124 total cpu time spent up to now is 27.3 secs Computing kpt #: 125 total cpu time spent up to now is 27.5 secs Computing kpt #: 126 total cpu time spent up to now is 27.7 secs Computing kpt #: 127 total cpu time spent up to now is 27.9 secs Computing kpt #: 128 total cpu time spent up to now is 28.1 secs Computing kpt #: 129 total cpu time spent up to now is 28.3 secs Computing kpt #: 130 total cpu time spent up to now is 28.5 secs Computing kpt #: 131 total cpu time spent up to now is 28.7 secs Computing kpt #: 132 total cpu time spent up to now is 29.0 secs Computing kpt #: 133 total cpu time spent up to now is 29.2 secs Computing kpt #: 134 total cpu time spent up to now is 29.4 secs Computing kpt #: 135 total cpu time spent up to now is 29.6 secs Computing kpt #: 136 total cpu time spent up to now is 29.8 secs Computing kpt #: 137 total cpu time spent up to now is 30.0 secs Computing kpt #: 138 total cpu time spent up to now is 30.2 secs Computing kpt #: 139 total cpu time spent up to now is 30.4 secs Computing kpt #: 140 total cpu time spent up to now is 30.6 secs Computing kpt #: 141 total cpu time spent up to now is 30.8 secs Computing kpt #: 142 total cpu time spent up to now is 31.0 secs Computing kpt #: 143 total cpu time spent up to now is 31.2 secs Computing kpt #: 144 total cpu time spent up to now is 31.5 secs Computing kpt #: 145 total cpu time spent up to now is 31.7 secs Computing kpt #: 146 total cpu time spent up to now is 31.9 secs Computing kpt #: 147 total cpu time spent up to now is 32.1 secs Computing kpt #: 148 total cpu time spent up to now is 32.3 secs Computing kpt #: 149 total cpu time spent up to now is 32.5 secs Computing kpt #: 150 total cpu time spent up to now is 32.7 secs Computing kpt #: 151 total cpu time spent up to now is 32.9 secs Computing kpt #: 152 total cpu time spent up to now is 33.1 secs Computing kpt #: 153 total cpu time spent up to now is 33.3 secs Computing kpt #: 154 total cpu time spent up to now is 33.5 secs Computing kpt #: 155 total cpu time spent up to now is 33.7 secs Computing kpt #: 156 total cpu time spent up to now is 33.9 secs Computing kpt #: 157 total cpu time spent up to now is 34.3 secs Computing kpt #: 158 total cpu time spent up to now is 34.5 secs Computing kpt #: 159 total cpu time spent up to now is 34.7 secs Computing kpt #: 160 total cpu time spent up to now is 34.9 secs Computing kpt #: 161 total cpu time spent up to now is 35.1 secs Computing kpt #: 162 total cpu time spent up to now is 35.3 secs Computing kpt #: 163 total cpu time spent up to now is 35.5 secs Computing kpt #: 164 total cpu time spent up to now is 35.7 secs Computing kpt #: 165 total cpu time spent up to now is 35.9 secs Computing kpt #: 166 total cpu time spent up to now is 36.0 secs Computing kpt #: 167 total cpu time spent up to now is 36.2 secs Computing kpt #: 168 total cpu time spent up to now is 36.4 secs Computing kpt #: 169 total cpu time spent up to now is 36.6 secs Computing kpt #: 170 total cpu time spent up to now is 36.8 secs Computing kpt #: 171 total cpu time spent up to now is 37.0 secs Computing kpt #: 172 total cpu time spent up to now is 37.2 secs Computing kpt #: 173 total cpu time spent up to now is 37.4 secs Computing kpt #: 174 total cpu time spent up to now is 37.6 secs Computing kpt #: 175 total cpu time spent up to now is 37.8 secs Computing kpt #: 176 total cpu time spent up to now is 38.0 secs Computing kpt #: 177 total cpu time spent up to now is 38.2 secs Computing kpt #: 178 total cpu time spent up to now is 38.4 secs Computing kpt #: 179 total cpu time spent up to now is 38.6 secs Computing kpt #: 180 total cpu time spent up to now is 38.8 secs Computing kpt #: 181 total cpu time spent up to now is 39.0 secs Computing kpt #: 182 total cpu time spent up to now is 39.2 secs Computing kpt #: 183 total cpu time spent up to now is 39.4 secs Computing kpt #: 184 total cpu time spent up to now is 39.6 secs Computing kpt #: 185 total cpu time spent up to now is 39.8 secs Computing kpt #: 186 total cpu time spent up to now is 40.0 secs Computing kpt #: 187 total cpu time spent up to now is 40.2 secs Computing kpt #: 188 total cpu time spent up to now is 40.4 secs Computing kpt #: 189 total cpu time spent up to now is 40.6 secs Computing kpt #: 190 total cpu time spent up to now is 40.8 secs Computing kpt #: 191 total cpu time spent up to now is 41.0 secs Computing kpt #: 192 total cpu time spent up to now is 41.2 secs Computing kpt #: 193 total cpu time spent up to now is 41.4 secs Computing kpt #: 194 total cpu time spent up to now is 41.6 secs Computing kpt #: 195 total cpu time spent up to now is 41.8 secs Computing kpt #: 196 total cpu time spent up to now is 42.2 secs Computing kpt #: 197 total cpu time spent up to now is 42.4 secs Computing kpt #: 198 total cpu time spent up to now is 42.6 secs Computing kpt #: 199 total cpu time spent up to now is 42.8 secs Computing kpt #: 200 total cpu time spent up to now is 43.0 secs Computing kpt #: 201 total cpu time spent up to now is 43.2 secs Computing kpt #: 202 total cpu time spent up to now is 43.4 secs Computing kpt #: 203 total cpu time spent up to now is 43.6 secs Computing kpt #: 204 total cpu time spent up to now is 43.8 secs Computing kpt #: 205 total cpu time spent up to now is 44.0 secs Computing kpt #: 206 total cpu time spent up to now is 44.2 secs Computing kpt #: 207 total cpu time spent up to now is 44.4 secs Computing kpt #: 208 total cpu time spent up to now is 44.6 secs Computing kpt #: 209 total cpu time spent up to now is 44.8 secs Computing kpt #: 210 total cpu time spent up to now is 45.0 secs Computing kpt #: 211 total cpu time spent up to now is 45.2 secs Computing kpt #: 212 total cpu time spent up to now is 45.4 secs Computing kpt #: 213 total cpu time spent up to now is 45.6 secs Computing kpt #: 214 total cpu time spent up to now is 45.8 secs Computing kpt #: 215 total cpu time spent up to now is 46.0 secs Computing kpt #: 216 total cpu time spent up to now is 46.2 secs Computing kpt #: 217 total cpu time spent up to now is 46.4 secs Computing kpt #: 218 total cpu time spent up to now is 46.7 secs Computing kpt #: 219 total cpu time spent up to now is 46.9 secs Computing kpt #: 220 total cpu time spent up to now is 47.1 secs Computing kpt #: 221 total cpu time spent up to now is 47.3 secs Computing kpt #: 222 total cpu time spent up to now is 47.5 secs Computing kpt #: 223 total cpu time spent up to now is 47.7 secs Computing kpt #: 224 total cpu time spent up to now is 47.9 secs Computing kpt #: 225 total cpu time spent up to now is 48.1 secs Computing kpt #: 226 total cpu time spent up to now is 48.3 secs Computing kpt #: 227 total cpu time spent up to now is 48.5 secs Computing kpt #: 228 total cpu time spent up to now is 48.7 secs Computing kpt #: 229 total cpu time spent up to now is 48.9 secs Computing kpt #: 230 total cpu time spent up to now is 49.1 secs Computing kpt #: 231 total cpu time spent up to now is 49.3 secs Computing kpt #: 232 total cpu time spent up to now is 49.5 secs Computing kpt #: 233 total cpu time spent up to now is 49.7 secs Computing kpt #: 234 total cpu time spent up to now is 49.9 secs Computing kpt #: 235 total cpu time spent up to now is 50.0 secs Computing kpt #: 236 total cpu time spent up to now is 50.2 secs Computing kpt #: 237 total cpu time spent up to now is 50.4 secs Computing kpt #: 238 total cpu time spent up to now is 50.6 secs Computing kpt #: 239 total cpu time spent up to now is 50.8 secs Computing kpt #: 240 total cpu time spent up to now is 50.9 secs Computing kpt #: 241 total cpu time spent up to now is 51.1 secs Computing kpt #: 242 total cpu time spent up to now is 51.3 secs Computing kpt #: 243 total cpu time spent up to now is 51.5 secs Computing kpt #: 244 total cpu time spent up to now is 51.7 secs Computing kpt #: 245 total cpu time spent up to now is 51.8 secs Computing kpt #: 246 total cpu time spent up to now is 52.0 secs Computing kpt #: 247 total cpu time spent up to now is 52.2 secs Computing kpt #: 248 total cpu time spent up to now is 52.4 secs Computing kpt #: 249 total cpu time spent up to now is 52.6 secs Computing kpt #: 250 total cpu time spent up to now is 52.8 secs Computing kpt #: 251 total cpu time spent up to now is 53.0 secs Computing kpt #: 252 total cpu time spent up to now is 53.2 secs Computing kpt #: 253 total cpu time spent up to now is 53.4 secs Computing kpt #: 254 total cpu time spent up to now is 53.6 secs Computing kpt #: 255 total cpu time spent up to now is 53.7 secs Computing kpt #: 256 total cpu time spent up to now is 53.9 secs Computing kpt #: 257 total cpu time spent up to now is 54.1 secs Computing kpt #: 258 total cpu time spent up to now is 54.3 secs Computing kpt #: 259 total cpu time spent up to now is 54.5 secs Computing kpt #: 260 total cpu time spent up to now is 54.7 secs Computing kpt #: 261 total cpu time spent up to now is 54.9 secs Computing kpt #: 262 total cpu time spent up to now is 55.1 secs Computing kpt #: 263 total cpu time spent up to now is 55.3 secs Computing kpt #: 264 total cpu time spent up to now is 55.5 secs Computing kpt #: 265 total cpu time spent up to now is 55.7 secs Computing kpt #: 266 total cpu time spent up to now is 55.9 secs Computing kpt #: 267 total cpu time spent up to now is 56.1 secs Computing kpt #: 268 total cpu time spent up to now is 56.3 secs Computing kpt #: 269 total cpu time spent up to now is 56.4 secs Computing kpt #: 270 total cpu time spent up to now is 56.6 secs Computing kpt #: 271 total cpu time spent up to now is 56.8 secs Computing kpt #: 272 total cpu time spent up to now is 57.0 secs Computing kpt #: 273 total cpu time spent up to now is 57.2 secs Computing kpt #: 274 total cpu time spent up to now is 57.4 secs Computing kpt #: 275 total cpu time spent up to now is 57.6 secs Computing kpt #: 276 total cpu time spent up to now is 57.8 secs Computing kpt #: 277 total cpu time spent up to now is 58.0 secs Computing kpt #: 278 total cpu time spent up to now is 58.2 secs Computing kpt #: 279 total cpu time spent up to now is 58.4 secs Computing kpt #: 280 total cpu time spent up to now is 58.6 secs Computing kpt #: 281 total cpu time spent up to now is 58.8 secs Computing kpt #: 282 total cpu time spent up to now is 59.0 secs Computing kpt #: 283 total cpu time spent up to now is 59.2 secs Computing kpt #: 284 total cpu time spent up to now is 59.4 secs Computing kpt #: 285 total cpu time spent up to now is 59.6 secs Computing kpt #: 286 total cpu time spent up to now is 59.8 secs Computing kpt #: 287 total cpu time spent up to now is 60.0 secs Computing kpt #: 288 total cpu time spent up to now is 60.2 secs Computing kpt #: 289 total cpu time spent up to now is 60.4 secs Computing kpt #: 290 total cpu time spent up to now is 60.6 secs Computing kpt #: 291 total cpu time spent up to now is 60.7 secs Computing kpt #: 292 total cpu time spent up to now is 60.9 secs Computing kpt #: 293 total cpu time spent up to now is 61.1 secs Computing kpt #: 294 total cpu time spent up to now is 61.3 secs Computing kpt #: 295 total cpu time spent up to now is 61.5 secs Computing kpt #: 296 total cpu time spent up to now is 61.7 secs Computing kpt #: 297 total cpu time spent up to now is 61.9 secs Computing kpt #: 298 total cpu time spent up to now is 62.1 secs Computing kpt #: 299 total cpu time spent up to now is 62.3 secs Computing kpt #: 300 total cpu time spent up to now is 62.5 secs Computing kpt #: 301 total cpu time spent up to now is 62.7 secs Computing kpt #: 302 total cpu time spent up to now is 62.9 secs Computing kpt #: 303 total cpu time spent up to now is 63.1 secs Computing kpt #: 304 total cpu time spent up to now is 63.3 secs Computing kpt #: 305 total cpu time spent up to now is 63.6 secs Computing kpt #: 306 total cpu time spent up to now is 63.8 secs Computing kpt #: 307 total cpu time spent up to now is 64.0 secs Computing kpt #: 308 total cpu time spent up to now is 64.2 secs Computing kpt #: 309 total cpu time spent up to now is 64.4 secs Computing kpt #: 310 total cpu time spent up to now is 64.7 secs Computing kpt #: 311 total cpu time spent up to now is 64.9 secs Computing kpt #: 312 total cpu time spent up to now is 65.1 secs Computing kpt #: 313 total cpu time spent up to now is 65.3 secs Computing kpt #: 314 total cpu time spent up to now is 65.5 secs Computing kpt #: 315 total cpu time spent up to now is 65.7 secs Computing kpt #: 316 total cpu time spent up to now is 65.9 secs Computing kpt #: 317 total cpu time spent up to now is 66.1 secs Computing kpt #: 318 total cpu time spent up to now is 66.4 secs Computing kpt #: 319 total cpu time spent up to now is 66.6 secs Computing kpt #: 320 total cpu time spent up to now is 66.8 secs Computing kpt #: 321 total cpu time spent up to now is 67.0 secs Computing kpt #: 322 total cpu time spent up to now is 67.2 secs Computing kpt #: 323 total cpu time spent up to now is 67.4 secs Computing kpt #: 324 total cpu time spent up to now is 67.6 secs Computing kpt #: 325 total cpu time spent up to now is 67.8 secs Computing kpt #: 326 total cpu time spent up to now is 68.0 secs Computing kpt #: 327 total cpu time spent up to now is 68.2 secs Computing kpt #: 328 total cpu time spent up to now is 68.4 secs Computing kpt #: 329 total cpu time spent up to now is 68.6 secs Computing kpt #: 330 total cpu time spent up to now is 68.8 secs Computing kpt #: 331 total cpu time spent up to now is 69.0 secs Computing kpt #: 332 total cpu time spent up to now is 69.2 secs Computing kpt #: 333 total cpu time spent up to now is 69.4 secs Computing kpt #: 334 total cpu time spent up to now is 69.5 secs Computing kpt #: 335 total cpu time spent up to now is 69.7 secs Computing kpt #: 336 total cpu time spent up to now is 69.9 secs Computing kpt #: 337 total cpu time spent up to now is 70.1 secs Computing kpt #: 338 total cpu time spent up to now is 70.3 secs Computing kpt #: 339 total cpu time spent up to now is 70.5 secs Computing kpt #: 340 total cpu time spent up to now is 70.6 secs Computing kpt #: 341 total cpu time spent up to now is 70.8 secs Computing kpt #: 342 total cpu time spent up to now is 71.0 secs Computing kpt #: 343 total cpu time spent up to now is 71.2 secs Computing kpt #: 344 total cpu time spent up to now is 71.4 secs Computing kpt #: 345 total cpu time spent up to now is 71.6 secs Computing kpt #: 346 total cpu time spent up to now is 71.8 secs Computing kpt #: 347 total cpu time spent up to now is 71.9 secs Computing kpt #: 348 total cpu time spent up to now is 72.1 secs Computing kpt #: 349 total cpu time spent up to now is 72.3 secs Computing kpt #: 350 total cpu time spent up to now is 72.5 secs Computing kpt #: 351 total cpu time spent up to now is 72.6 secs Computing kpt #: 352 total cpu time spent up to now is 72.8 secs Computing kpt #: 353 total cpu time spent up to now is 73.0 secs Computing kpt #: 354 total cpu time spent up to now is 73.2 secs Computing kpt #: 355 total cpu time spent up to now is 73.4 secs Computing kpt #: 356 total cpu time spent up to now is 73.6 secs Computing kpt #: 357 total cpu time spent up to now is 73.7 secs ethr = 3.57E-08, avg # of iterations = 13.2 total cpu time spent up to now is 73.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2537 PWs) bands (ev): -2.9483 -2.9483 -0.1933 -0.1933 4.1792 4.1792 7.4094 7.4094 7.7172 7.7172 9.2050 9.2050 9.9332 9.9332 9.9377 9.9377 10.2716 10.2716 10.3506 10.3506 10.4936 10.4936 11.1312 11.1312 11.1809 11.1809 11.3531 11.3531 12.3078 12.3078 12.5276 12.5276 14.2795 14.2795 14.5673 14.5722 k = 0.0104 0.0060-0.0000 ( 2535 PWs) bands (ev): -2.9470 -2.9470 -0.1929 -0.1929 4.1807 4.1807 7.4085 7.4085 7.7164 7.7164 9.2034 9.2034 9.9254 9.9254 9.9341 9.9341 10.2670 10.2670 10.3468 10.3468 10.5030 10.5030 11.1310 11.1310 11.1807 11.1807 11.3510 11.3510 12.3076 12.3076 12.5310 12.5310 14.2605 14.2605 14.5011 14.5011 k = 0.0208 0.0120-0.0000 ( 2531 PWs) bands (ev): -2.9431 -2.9431 -0.1918 -0.1918 4.1853 4.1853 7.4057 7.4057 7.7139 7.7139 9.1987 9.1987 9.9023 9.9023 9.9236 9.9236 10.2530 10.2530 10.3398 10.3398 10.5268 10.5268 11.1304 11.1304 11.1800 11.1800 11.3449 11.3449 12.3069 12.3069 12.5410 12.5410 14.2079 14.2079 14.4570 14.4570 k = 0.0312 0.0180-0.0000 ( 2531 PWs) bands (ev): -2.9366 -2.9366 -0.1899 -0.1899 4.1930 4.1930 7.4009 7.4009 7.7098 7.7098 9.1904 9.1904 9.8657 9.8657 9.9062 9.9062 10.2303 10.2303 10.3350 10.3350 10.5574 10.5574 11.1294 11.1294 11.1789 11.1789 11.3354 11.3354 12.3054 12.3054 12.5575 12.5575 14.1345 14.1345 14.4294 14.4294 k = 0.0417 0.0241-0.0000 ( 2535 PWs) bands (ev): -2.9275 -2.9275 -0.1872 -0.1872 4.2037 4.2037 7.3940 7.3940 7.7044 7.7044 9.1777 9.1777 9.8181 9.8181 9.8823 9.8823 10.2010 10.2010 10.3333 10.3333 10.5900 10.5900 11.1281 11.1281 11.1774 11.1774 11.3234 11.3234 12.3033 12.3033 12.5803 12.5803 14.0526 14.0526 14.4088 14.4088 k = 0.0521 0.0301-0.0000 ( 2533 PWs) bands (ev): -2.9159 -2.9159 -0.1838 -0.1838 4.2175 4.2175 7.3847 7.3847 7.6979 7.6979 9.1595 9.1595 9.7625 9.7625 9.8525 9.8525 10.1667 10.1667 10.3343 10.3343 10.6218 10.6218 11.1263 11.1263 11.1756 11.1756 11.3101 11.3101 12.3006 12.3006 12.6088 12.6088 13.9683 13.9683 14.3903 14.3903 k = 0.0625 0.0361-0.0000 ( 2521 PWs) bands (ev): -2.9016 -2.9016 -0.1797 -0.1797 4.2343 4.2343 7.3727 7.3727 7.6907 7.6907 9.1342 9.1342 9.7024 9.7024 9.8173 9.8173 10.1280 10.1280 10.3375 10.3375 10.6512 10.6512 11.1242 11.1242 11.1736 11.1736 11.2966 11.2966 12.2972 12.2972 12.6426 12.6426 13.8843 13.8843 14.3724 14.3724 k = 0.0729 0.0421-0.0000 ( 2517 PWs) bands (ev): -2.8848 -2.8848 -0.1750 -0.1750 4.2541 4.2541 7.3575 7.3575 7.6830 7.6830 9.0994 9.0994 9.6412 9.6412 9.7773 9.7773 10.0852 10.0852 10.3422 10.3422 10.6770 10.6770 11.1216 11.1216 11.1713 11.1713 11.2842 11.2842 12.2931 12.2931 12.6809 12.6809 13.8012 13.8012 14.3547 14.3547 k = 0.0833 0.0481-0.0000 ( 2521 PWs) bands (ev): -2.8655 -2.8655 -0.1696 -0.1696 4.2769 4.2769 7.3389 7.3389 7.6752 7.6752 9.0527 9.0527 9.5823 9.5823 9.7335 9.7335 10.0386 10.0386 10.3484 10.3484 10.6987 10.6987 11.1185 11.1185 11.1687 11.1687 11.2737 11.2737 12.2882 12.2882 12.7230 12.7230 13.7194 13.7194 14.3374 14.3374 k = 0.0938 0.0541-0.0000 ( 2517 PWs) bands (ev): -2.8437 -2.8437 -0.1635 -0.1635 4.3028 4.3028 7.3164 7.3164 7.6677 7.6677 8.9922 8.9922 9.5288 9.5288 9.6867 9.6867 9.9885 9.9885 10.3559 10.3559 10.7162 10.7162 11.1147 11.1147 11.1661 11.1661 11.2658 11.2658 12.2826 12.2826 12.7682 12.7682 13.6390 13.6390 14.3210 14.3210 k = 0.1042 0.0601-0.0000 ( 2513 PWs) bands (ev): -2.8193 -2.8193 -0.1570 -0.1570 4.3316 4.3316 7.2898 7.2898 7.6608 7.6608 8.9171 8.9171 9.4819 9.4819 9.6381 9.6381 9.9354 9.9354 10.3647 10.3647 10.7295 10.7295 11.1103 11.1103 11.1635 11.1635 11.2603 11.2603 12.2762 12.2762 12.8154 12.8154 13.5599 13.5599 14.3059 14.3059 k = 0.1146 0.0662-0.0000 ( 2513 PWs) bands (ev): -2.7925 -2.7925 -0.1499 -0.1499 4.3633 4.3633 7.2587 7.2587 7.6546 7.6546 8.8282 8.8282 9.4407 9.4407 9.5892 9.5892 9.8796 9.8796 10.3745 10.3745 10.7392 10.7392 11.1051 11.1051 11.1612 11.1612 11.2569 11.2569 12.2688 12.2688 12.8638 12.8638 13.4823 13.4823 14.2925 14.2925 k = 0.1250 0.0722-0.0000 ( 2513 PWs) bands (ev): -2.7632 -2.7632 -0.1423 -0.1423 4.3980 4.3980 7.2230 7.2230 7.6492 7.6492 8.7279 8.7279 9.4030 9.4030 9.5418 9.5418 9.8215 9.8215 10.3853 10.3853 10.7457 10.7457 11.0994 11.0994 11.1593 11.1593 11.2548 11.2548 12.2604 12.2604 12.9122 12.9122 13.4064 13.4064 14.2812 14.2812 k = 0.1354 0.0782-0.0000 ( 2513 PWs) bands (ev): -2.7314 -2.7314 -0.1344 -0.1344 4.4355 4.4355 7.1825 7.1825 7.6448 7.6448 8.6188 8.6188 9.3650 9.3650 9.4986 9.4986 9.7616 9.7616 10.3969 10.3969 10.7497 10.7497 11.0933 11.0933 11.1578 11.1578 11.2533 11.2533 12.2510 12.2510 12.9590 12.9590 13.3331 13.3331 14.2723 14.2723 k = 0.1458 0.0842-0.0000 ( 2513 PWs) bands (ev): -2.6973 -2.6973 -0.1261 -0.1261 4.4759 4.4759 7.1369 7.1369 7.6413 7.6413 8.5034 8.5034 9.3234 9.3234 9.4619 9.4619 9.7002 9.7002 10.4094 10.4094 10.7517 10.7517 11.0868 11.0868 11.1566 11.1566 11.2517 11.2517 12.2403 12.2403 13.0011 13.0011 13.2647 13.2647 14.2661 14.2661 k = 0.1562 0.0902-0.0000 ( 2513 PWs) bands (ev): -2.6608 -2.6608 -0.1176 -0.1176 4.5191 4.5191 7.0861 7.0861 7.6386 7.6386 8.3843 8.3843 9.2764 9.2764 9.4325 9.4325 9.6377 9.6377 10.4228 10.4228 10.7523 10.7523 11.0801 11.0801 11.1557 11.1557 11.2492 11.2492 12.2283 12.2283 13.0306 13.0306 13.2085 13.2085 14.2625 14.2625 k = 0.1667 0.0962-0.0000 ( 2503 PWs) bands (ev): -2.6220 -2.6220 -0.1089 -0.1089 4.5650 4.5650 7.0299 7.0299 7.6366 7.6366 8.2636 8.2636 9.2246 9.2246 9.4093 9.4093 9.5746 9.5746 10.4370 10.4370 10.7520 10.7520 11.0735 11.0735 11.1549 11.1549 11.2456 11.2456 12.2150 12.2150 13.0270 13.0270 13.1845 13.1845 14.2616 14.2616 k = 0.1771 0.1022-0.0000 ( 2505 PWs) bands (ev): -2.5809 -2.5809 -0.1001 -0.1001 4.6137 4.6137 6.9679 6.9679 7.6351 7.6351 8.1432 8.1432 9.1697 9.1697 9.3901 9.3901 9.5112 9.5112 10.4518 10.4518 10.7509 10.7509 11.0665 11.0665 11.1542 11.1542 11.2404 11.2404 12.2000 12.2000 12.9835 12.9835 13.1988 13.1988 14.2634 14.2634 k = 0.1875 0.1083-0.0000 ( 2509 PWs) bands (ev): -2.5375 -2.5375 -0.0914 -0.0914 4.6650 4.6650 6.8999 6.8999 7.6338 7.6338 8.0250 8.0250 9.1127 9.1127 9.3728 9.3728 9.4484 9.4484 10.4672 10.4672 10.7493 10.7493 11.0596 11.0596 11.1535 11.1535 11.2336 11.2336 12.1833 12.1833 12.9231 12.9231 13.2283 13.2283 14.2676 14.2676 k = 0.1979 0.1143-0.0000 ( 2507 PWs) bands (ev): -2.4920 -2.4920 -0.0828 -0.0828 4.7189 4.7189 6.8257 6.8257 7.6319 7.6319 7.9112 7.9112 9.0547 9.0547 9.3526 9.3526 9.3902 9.3902 10.4832 10.4832 10.7475 10.7475 11.0526 11.0526 11.1525 11.1525 11.2252 11.2252 12.1649 12.1649 12.8583 12.8583 13.2600 13.2600 14.2741 14.2741 k = 0.2083 0.1203-0.0000 ( 2511 PWs) bands (ev): -2.4443 -2.4443 -0.0744 -0.0744 4.7753 4.7753 6.7452 6.7452 7.6274 7.6274 7.8051 7.8051 8.9962 8.9962 9.3090 9.3090 9.3566 9.3566 10.4996 10.4996 10.7454 10.7454 11.0455 11.0455 11.1512 11.1512 11.2155 11.2155 12.1443 12.1443 12.7931 12.7931 13.2895 13.2895 14.2825 14.2825 k = 0.2188 0.1263-0.0000 ( 2507 PWs) bands (ev): -2.3946 -2.3946 -0.0664 -0.0664 4.8341 4.8341 6.6583 6.6583 7.6109 7.6109 7.7170 7.7170 8.9377 8.9377 9.2487 9.2487 9.3405 9.3405 10.5166 10.5166 10.7432 10.7432 11.0385 11.0385 11.1490 11.1490 11.2049 11.2049 12.1216 12.1216 12.7290 12.7290 13.3154 13.3154 14.2927 14.2927 k = 0.2292 0.1323-0.0000 ( 2507 PWs) bands (ev): -2.3428 -2.3428 -0.0588 -0.0588 4.8952 4.8952 6.5654 6.5654 7.5562 7.5562 7.6737 7.6737 8.8792 8.8792 9.1863 9.1863 9.3272 9.3272 10.5337 10.5337 10.7408 10.7408 11.0314 11.0314 11.1450 11.1450 11.1944 11.1944 12.0965 12.0965 12.6668 12.6668 13.3366 13.3366 14.3043 14.3043 k = 0.2396 0.1383-0.0000 ( 2507 PWs) bands (ev): -2.2891 -2.2891 -0.0519 -0.0519 4.9584 4.9584 6.4670 6.4670 7.4749 7.4749 7.6638 7.6638 8.8210 8.8210 9.1239 9.1239 9.3146 9.3146 10.5511 10.5511 10.7383 10.7383 11.0243 11.0243 11.1380 11.1380 11.1857 11.1857 12.0690 12.0690 12.6069 12.6069 13.3527 13.3527 14.3171 14.3171 k = 0.2500 0.1443-0.0000 ( 2505 PWs) bands (ev): -2.2336 -2.2336 -0.0458 -0.0458 5.0237 5.0237 6.3639 6.3639 7.3918 7.3918 7.6625 7.6625 8.7632 8.7632 9.0620 9.0620 9.3021 9.3021 10.5687 10.5687 10.7355 10.7355 11.0171 11.0171 11.1270 11.1270 11.1797 11.1797 12.0388 12.0388 12.5498 12.5498 13.3635 13.3635 14.3309 14.3309 k = 0.2604 0.1504-0.0000 ( 2491 PWs) bands (ev): -2.1762 -2.1762 -0.0405 -0.0405 5.0906 5.0906 6.2573 6.2573 7.3125 7.3125 7.6642 7.6642 8.7058 8.7058 9.0008 9.0008 9.2895 9.2895 10.5863 10.5863 10.7325 10.7325 11.0101 11.0101 11.1126 11.1126 11.1766 11.1766 12.0059 12.0059 12.4958 12.4958 13.3688 13.3688 14.3456 14.3456 k = 0.2708 0.1564-0.0000 ( 2497 PWs) bands (ev): -2.1172 -2.1172 -0.0364 -0.0364 5.1589 5.1589 6.1485 6.1485 7.2380 7.2380 7.6671 7.6671 8.6487 8.6487 8.9405 8.9405 9.2766 9.2766 10.6038 10.6038 10.7290 10.7290 11.0027 11.0027 11.0954 11.0954 11.1753 11.1753 11.9701 11.9701 12.4449 12.4449 13.3689 13.3689 14.3611 14.3611 k = 0.2812 0.1624-0.0000 ( 2509 PWs) bands (ev): -2.0567 -2.0567 -0.0334 -0.0334 5.2278 5.2278 6.0393 6.0393 7.1684 7.1684 7.6707 7.6707 8.5920 8.5920 8.8812 8.8812 9.2634 9.2634 10.6211 10.6211 10.7253 10.7253 10.9951 10.9951 11.0767 11.0767 11.1752 11.1752 11.9314 11.9314 12.3975 12.3975 13.3642 13.3642 14.3771 14.3771 k = 0.2917 0.1684-0.0000 ( 2510 PWs) bands (ev): -1.9946 -1.9946 -0.0319 -0.0319 5.2961 5.2961 5.9319 5.9319 7.1035 7.1035 7.6751 7.6751 8.5355 8.5355 8.8231 8.8231 9.2500 9.2500 10.6383 10.6383 10.7212 10.7212 10.9874 10.9874 11.0571 11.0571 11.1759 11.1759 11.8899 11.8899 12.3537 12.3537 13.3552 13.3552 14.3936 14.3936 k = 0.3021 0.1744-0.0000 ( 2508 PWs) bands (ev): -1.9312 -1.9312 -0.0319 -0.0319 5.3606 5.3606 5.8302 5.8302 7.0428 7.0428 7.6798 7.6798 8.4791 8.4791 8.7664 8.7664 9.2363 9.2363 10.6551 10.6551 10.7168 10.7168 10.9795 10.9795 11.0373 11.0373 11.1772 11.1772 11.8459 11.8459 12.3135 12.3135 13.3427 13.3427 14.4106 14.4106 k = 0.3125 0.1804-0.0000 ( 2508 PWs) bands (ev): -1.8667 -1.8667 -0.0336 -0.0336 5.4128 5.4128 5.7437 5.7437 6.9862 6.9862 7.6850 7.6850 8.4226 8.4226 8.7112 8.7112 9.2223 9.2223 10.6716 10.6716 10.7120 10.7120 10.9709 10.9709 11.0177 11.0177 11.1790 11.1790 11.7995 11.7995 12.2769 12.2769 13.3273 13.3273 14.4278 14.4278 k = 0.3229 0.1864-0.0000 ( 2508 PWs) bands (ev): -1.8010 -1.8010 -0.0373 -0.0373 5.4288 5.4288 5.6967 5.6967 6.9334 6.9334 7.6906 7.6906 8.3659 8.3659 8.6577 8.6577 9.2082 9.2082 10.6875 10.6875 10.7069 10.7069 10.9613 10.9613 10.9991 10.9991 11.1811 11.1811 11.7510 11.7510 12.2440 12.2440 13.3099 13.3099 14.4451 14.4451 k = 0.3333 0.1925-0.0000 ( 2500 PWs) bands (ev): -1.7345 -1.7345 -0.0430 -0.0430 5.3864 5.3864 5.7123 5.7123 6.8844 6.8844 7.6964 7.6964 8.3088 8.3088 8.6061 8.6061 9.1939 9.1939 10.7014 10.7014 10.7031 10.7031 10.9501 10.9501 10.9823 10.9823 11.1835 11.1835 11.7011 11.7011 12.2146 12.2146 13.2912 13.2912 14.4624 14.4624 k = 0.3438 0.1985-0.0000 ( 2500 PWs) bands (ev): -1.6672 -1.6672 -0.0509 -0.0509 5.3088 5.3088 5.7674 5.7674 6.8390 6.8390 7.7025 7.7025 8.2510 8.2510 8.5565 8.5565 9.1796 9.1796 10.6958 10.6958 10.7175 10.7175 10.9368 10.9368 10.9681 10.9681 11.1862 11.1862 11.6499 11.6499 12.1885 12.1885 13.2718 13.2718 14.4795 14.4795 k = 0.3542 0.2045-0.0000 ( 2504 PWs) bands (ev): -1.5994 -1.5994 -0.0612 -0.0612 5.2209 5.2209 5.8375 5.8375 6.7974 6.7974 7.7087 7.7087 8.1924 8.1924 8.5091 8.5091 9.1654 9.1654 10.6899 10.6899 10.7312 10.7312 10.9215 10.9215 10.9562 10.9562 11.1890 11.1890 11.5985 11.5985 12.1657 12.1657 13.2523 13.2523 14.4963 14.4963 k = 0.3646 0.2105-0.0000 ( 2504 PWs) bands (ev): -1.5314 -1.5314 -0.0739 -0.0739 5.1320 5.1320 5.9134 5.9134 6.7597 6.7597 7.7149 7.7149 8.1328 8.1328 8.4641 8.4641 9.1514 9.1514 10.6839 10.6839 10.7440 10.7440 10.9054 10.9054 10.9457 10.9457 11.1921 11.1921 11.5475 11.5475 12.1458 12.1458 13.2332 13.2332 14.5125 14.5125 k = 0.3750 0.2165-0.0000 ( 2502 PWs) bands (ev): -1.4633 -1.4633 -0.0892 -0.0892 5.0457 5.0457 5.9913 5.9913 6.7264 6.7264 7.7210 7.7210 8.0724 8.0724 8.4217 8.4217 9.1377 9.1377 10.6778 10.6778 10.7559 10.7559 10.8894 10.8894 10.9358 10.9358 11.1954 11.1954 11.4976 11.4976 12.1288 12.1288 13.2150 13.2150 14.5281 14.5281 k = 0.3854 0.2225-0.0000 ( 2496 PWs) bands (ev): -1.3955 -1.3955 -0.1070 -0.1070 4.9637 4.9637 6.0693 6.0693 6.6983 6.6983 7.7265 7.7265 8.0112 8.0112 8.3818 8.3818 9.1244 9.1244 10.6719 10.6719 10.7665 10.7665 10.8743 10.8743 10.9260 10.9260 11.1987 11.1987 11.4497 11.4497 12.1144 12.1144 13.1979 13.1979 14.5429 14.5429 k = 0.3958 0.2285-0.0000 ( 2506 PWs) bands (ev): -1.3282 -1.3282 -0.1274 -0.1274 4.8868 4.8868 6.1452 6.1452 6.6764 6.6764 7.7305 7.7305 7.9501 7.9501 8.3446 8.3446 9.1118 9.1118 10.6658 10.6658 10.7757 10.7757 10.8603 10.8603 10.9160 10.9160 11.2019 11.2019 11.4045 11.4045 12.1021 12.1021 13.1820 13.1820 14.5568 14.5568 k = 0.4062 0.2345-0.0000 ( 2518 PWs) bands (ev): -1.2619 -1.2619 -0.1503 -0.1503 4.8157 4.8157 6.2164 6.2164 6.6630 6.6630 7.7309 7.7309 7.8910 7.8910 8.3102 8.3102 9.0997 9.0997 10.6600 10.6600 10.7832 10.7832 10.8480 10.8480 10.9058 10.9058 11.2049 11.2049 11.3626 11.3626 12.0919 12.0919 13.1675 13.1675 14.5697 14.5697 k = 0.4167 0.2406-0.0000 ( 2518 PWs) bands (ev): -1.1971 -1.1971 -0.1754 -0.1754 4.7511 4.7511 6.2792 6.2792 6.6614 6.6614 7.7212 7.7212 7.8405 7.8405 8.2787 8.2787 9.0886 9.0886 10.6546 10.6546 10.7887 10.7887 10.8379 10.8379 10.8955 10.8955 11.2078 11.2078 11.3250 11.3250 12.0836 12.0836 13.1545 13.1545 14.5814 14.5814 k = 0.4271 0.2466-0.0000 ( 2522 PWs) bands (ev): -1.1343 -1.1343 -0.2025 -0.2025 4.6933 4.6933 6.3288 6.3288 6.6759 6.6759 7.6894 7.6894 7.8104 7.8104 8.2501 8.2501 9.0785 9.0785 10.6494 10.6494 10.7913 10.7913 10.8308 10.8308 10.8851 10.8851 11.2101 11.2101 11.2922 11.2922 12.0768 12.0768 13.1431 13.1431 14.5919 14.5919 k = 0.4375 0.2526-0.0000 ( 2526 PWs) bands (ev): -1.0743 -1.0743 -0.2311 -0.2311 4.6426 4.6426 6.3621 6.3621 6.7091 6.7091 7.6353 7.6353 7.8011 7.8011 8.2247 8.2247 9.0695 9.0695 10.6447 10.6447 10.7906 10.7906 10.8272 10.8272 10.8752 10.8752 11.2112 11.2112 11.2650 11.2650 12.0715 12.0715 13.1332 13.1332 14.6012 14.6012 k = 0.4479 0.2586-0.0000 ( 2526 PWs) bands (ev): -1.0181 -1.0181 -0.2604 -0.2604 4.5992 4.5992 6.3803 6.3803 6.7593 6.7593 7.5707 7.5707 7.8010 7.8010 8.2025 8.2025 9.0616 9.0616 10.6405 10.6405 10.7873 10.7873 10.8262 10.8262 10.8662 10.8662 11.2099 11.2099 11.2449 11.2449 12.0673 12.0673 13.1249 13.1249 14.6092 14.6092 k = 0.4583 0.2646-0.0000 ( 2526 PWs) bands (ev): -0.9670 -0.9670 -0.2892 -0.2892 4.5635 4.5635 6.3883 6.3883 6.8207 6.8207 7.5023 7.5023 7.8037 7.8037 8.1839 8.1839 9.0551 9.0551 10.6370 10.6370 10.7832 10.7832 10.8259 10.8259 10.8588 10.8588 11.2036 11.2036 11.2341 11.2341 12.0641 12.0641 13.1182 13.1182 14.6157 14.6157 k = 0.4688 0.2706-0.0000 ( 2518 PWs) bands (ev): -0.9228 -0.9228 -0.3158 -0.3158 4.5355 4.5355 6.3908 6.3908 6.8870 6.8870 7.4336 7.4336 7.8072 7.8072 8.1690 8.1690 9.0499 9.0499 10.6341 10.6341 10.7793 10.7793 10.8251 10.8251 10.8537 10.8537 11.1942 11.1942 11.2307 11.2307 12.0618 12.0618 13.1129 13.1129 14.6209 14.6209 k = 0.4792 0.2766-0.0000 ( 2514 PWs) bands (ev): -0.8881 -0.8881 -0.3380 -0.3380 4.5154 4.5154 6.3909 6.3909 6.9518 6.9518 7.3685 7.3685 7.8102 7.8102 8.1581 8.1581 9.0462 9.0462 10.6320 10.6320 10.7763 10.7763 10.8237 10.8237 10.8507 10.8507 11.1860 11.1860 11.2300 11.2300 12.0603 12.0603 13.1092 13.1092 14.6246 14.6246 k = 0.4896 0.2827-0.0000 ( 2510 PWs) bands (ev): -0.8655 -0.8655 -0.3530 -0.3530 4.5034 4.5034 6.3904 6.3904 7.0052 7.0052 7.3155 7.3155 7.8122 7.8122 8.1514 8.1514 9.0439 9.0439 10.6308 10.6308 10.7744 10.7744 10.8223 10.8223 10.8494 10.8494 11.1808 11.1808 11.2300 11.2300 12.0595 12.0595 13.1070 13.1070 14.6268 14.6268 k = 0.5000 0.2887-0.0000 ( 2506 PWs) bands (ev): -0.8576 -0.8576 -0.3583 -0.3583 4.4993 4.4993 6.3901 6.3901 7.0280 7.0280 7.2929 7.2929 7.8129 7.8129 8.1492 8.1492 9.0432 9.0432 10.6304 10.6304 10.7739 10.7739 10.8217 10.8217 10.8490 10.8490 11.1790 11.1790 11.2301 11.2301 12.0592 12.0592 13.1063 13.1063 14.6276 14.6276 k = 0.5000 0.2887-0.0000 ( 2506 PWs) bands (ev): -0.8576 -0.8576 -0.3583 -0.3583 4.4993 4.4993 6.3901 6.3901 7.0280 7.0280 7.2929 7.2929 7.8129 7.8129 8.1492 8.1492 9.0432 9.0432 10.6304 10.6304 10.7739 10.7739 10.8217 10.8217 10.8490 10.8490 11.1790 11.1790 11.2301 11.2301 12.0592 12.0592 13.1063 13.1063 14.6276 14.6276 k = 0.4940 0.2990-0.0000 ( 2510 PWs) bands (ev): -0.8569 -0.8569 -0.3579 -0.3579 4.5000 4.5000 6.3896 6.3896 7.0280 7.0280 7.2936 7.2936 7.8130 7.8130 8.1326 8.1326 9.0563 9.0563 10.6310 10.6310 10.7740 10.7740 10.8221 10.8221 10.8496 10.8496 11.1787 11.1787 11.2299 11.2299 12.0604 12.0604 13.1047 13.1047 14.6007 14.6007 k = 0.4881 0.3093-0.0000 ( 2512 PWs) bands (ev): -0.8547 -0.8547 -0.3567 -0.3567 4.5018 4.5018 6.3882 6.3882 7.0283 7.0283 7.2958 7.2958 7.8133 7.8133 8.0860 8.0860 9.0928 9.0928 10.6329 10.6329 10.7745 10.7745 10.8234 10.8234 10.8515 10.8515 11.1776 11.1776 11.2295 11.2295 12.0640 12.0640 13.0999 13.0999 14.5280 14.5280 k = 0.4821 0.3196-0.0000 ( 2512 PWs) bands (ev): -0.8512 -0.8512 -0.3546 -0.3546 4.5050 4.5050 6.3858 6.3858 7.0286 7.0286 7.2994 7.2994 7.8137 7.8137 8.0164 8.0164 9.1459 9.1459 10.6361 10.6361 10.7753 10.7753 10.8253 10.8253 10.8549 10.8549 11.1759 11.1759 11.2289 11.2289 12.0699 12.0699 13.0919 13.0919 14.4250 14.4250 k = 0.4762 0.3299-0.0000 ( 2512 PWs) bands (ev): -0.8463 -0.8463 -0.3518 -0.3518 4.5093 4.5093 6.3823 6.3823 7.0290 7.0290 7.3043 7.3043 7.8135 7.8135 7.9315 7.9315 9.2089 9.2089 10.6403 10.6403 10.7764 10.7764 10.8278 10.8278 10.8598 10.8598 11.1735 11.1735 11.2279 11.2279 12.0781 12.0781 13.0805 13.0805 14.3051 14.3051 k = 0.4702 0.3402-0.0000 ( 2512 PWs) bands (ev): -0.8400 -0.8400 -0.3484 -0.3484 4.5147 4.5147 6.3778 6.3778 7.0292 7.0292 7.3105 7.3105 7.8041 7.8041 7.8458 7.8458 9.2764 9.2764 10.6454 10.6454 10.7777 10.7777 10.8305 10.8305 10.8667 10.8667 11.1704 11.1704 11.2269 11.2269 12.0885 12.0885 13.0655 13.0655 14.1771 14.1771 k = 0.4643 0.3505-0.0000 ( 2516 PWs) bands (ev): -0.8323 -0.8323 -0.3442 -0.3442 4.5212 4.5212 6.3722 6.3722 7.0290 7.0290 7.3179 7.3179 7.7248 7.7248 7.8243 7.8243 9.3447 9.3447 10.6512 10.6512 10.7791 10.7791 10.8334 10.8334 10.8754 10.8754 11.1667 11.1667 11.2259 11.2259 12.1008 12.1008 13.0467 13.0467 14.0461 14.0461 k = 0.4583 0.3608-0.0000 ( 2512 PWs) bands (ev): -0.8232 -0.8232 -0.3395 -0.3395 4.5287 4.5287 6.3653 6.3653 7.0280 7.0280 7.3264 7.3264 7.6220 7.6220 7.8241 7.8241 9.4115 9.4115 10.6575 10.6575 10.7809 10.7809 10.8365 10.8365 10.8861 10.8861 11.1622 11.1622 11.2249 11.2249 12.1151 12.1151 13.0237 13.0237 13.9154 13.9154 k = 0.4524 0.3712-0.0000 ( 2508 PWs) bands (ev): -0.8128 -0.8128 -0.3343 -0.3343 4.5369 4.5369 6.3571 6.3571 7.0252 7.0252 7.3355 7.3355 7.5187 7.5187 7.8255 7.8255 9.4754 9.4754 10.6640 10.6640 10.7829 10.7829 10.8396 10.8396 10.8986 10.8986 11.1571 11.1571 11.2242 11.2242 12.1309 12.1309 12.9963 12.9963 13.7870 13.7870 k = 0.4464 0.3815-0.0000 ( 2512 PWs) bands (ev): -0.8011 -0.8011 -0.3287 -0.3287 4.5458 4.5458 6.3475 6.3475 7.0188 7.0188 7.3442 7.3442 7.4207 7.4207 7.8273 7.8273 9.5353 9.5353 10.6704 10.6704 10.7851 10.7851 10.8428 10.8428 10.9125 10.9125 11.1513 11.1513 11.2237 11.2237 12.1481 12.1481 12.9641 12.9641 13.6620 13.6620 k = 0.4405 0.3918-0.0000 ( 2524 PWs) bands (ev): -0.7882 -0.7882 -0.3229 -0.3229 4.5552 4.5552 6.3362 6.3362 7.0051 7.0051 7.3212 7.3212 7.3644 7.3644 7.8292 7.8292 9.5908 9.5908 10.6763 10.6763 10.7876 10.7876 10.8461 10.8461 10.9277 10.9277 11.1447 11.1447 11.2238 11.2238 12.1663 12.1663 12.9267 12.9267 13.5415 13.5415 k = 0.4345 0.4021-0.0000 ( 2516 PWs) bands (ev): -0.7740 -0.7740 -0.3169 -0.3169 4.5649 4.5649 6.3230 6.3230 6.9782 6.9782 7.2520 7.2520 7.3720 7.3720 7.8312 7.8312 9.6417 9.6417 10.6818 10.6818 10.7904 10.7904 10.8493 10.8493 10.9440 10.9440 11.1377 11.1377 11.2251 11.2251 12.1854 12.1854 12.8842 12.8842 13.4261 13.4261 k = 0.4286 0.4124-0.0000 ( 2512 PWs) bands (ev): -0.7586 -0.7586 -0.3110 -0.3110 4.5746 4.5746 6.3076 6.3076 6.9322 6.9322 7.2034 7.2034 7.3834 7.3834 7.8333 7.8333 9.6880 9.6880 10.6864 10.6864 10.7934 10.7934 10.8525 10.8525 10.9607 10.9607 11.1301 11.1301 11.2276 11.2276 12.2049 12.2049 12.8362 12.8362 13.3163 13.3163 k = 0.4226 0.4227-0.0000 ( 2516 PWs) bands (ev): -0.7420 -0.7420 -0.3053 -0.3053 4.5841 4.5841 6.2898 6.2898 6.8691 6.8691 7.1779 7.1779 7.3953 7.3953 7.8351 7.8351 9.7298 9.7298 10.6901 10.6901 10.7966 10.7966 10.8555 10.8555 10.9771 10.9771 11.1219 11.1219 11.2321 11.2321 12.2246 12.2246 12.7826 12.7826 13.2125 13.2125 k = 0.4167 0.4330-0.0000 ( 2518 PWs) bands (ev): -0.7243 -0.7243 -0.3000 -0.3000 4.5931 4.5931 6.2692 6.2692 6.7979 6.7979 7.1679 7.1679 7.4073 7.4073 7.8367 7.8367 9.7674 9.7674 10.6931 10.6931 10.7999 10.7999 10.8583 10.8583 10.9926 10.9926 11.1134 11.1134 11.2392 11.2392 12.2442 12.2442 12.7238 12.7238 13.1148 13.1148 k = 0.4107 0.4433-0.0000 ( 2516 PWs) bands (ev): -0.7056 -0.7056 -0.2953 -0.2953 4.6013 4.6013 6.2454 6.2454 6.7267 6.7267 7.1669 7.1669 7.4189 7.4189 7.8381 7.8381 9.8011 9.8011 10.6952 10.6952 10.8033 10.8033 10.8608 10.8608 11.0064 11.0064 11.1048 11.1048 11.2497 11.2497 12.2633 12.2633 12.6601 12.6601 13.0235 13.0235 k = 0.4048 0.4536-0.0000 ( 2524 PWs) bands (ev): -0.6858 -0.6858 -0.2914 -0.2914 4.6083 4.6083 6.2184 6.2184 6.6600 6.6600 7.1712 7.1712 7.4301 7.4301 7.8393 7.8393 9.8310 9.8310 10.6966 10.6966 10.8065 10.8065 10.8628 10.8628 11.0174 11.0174 11.0962 11.0962 11.2642 11.2642 12.2818 12.2818 12.5923 12.5923 12.9388 12.9388 k = 0.3988 0.4639-0.0000 ( 2528 PWs) bands (ev): -0.6651 -0.6651 -0.2885 -0.2885 4.6139 4.6139 6.1884 6.1884 6.6002 6.6002 7.1790 7.1790 7.4404 7.4404 7.8401 7.8401 9.8574 9.8574 10.6972 10.6972 10.8094 10.8094 10.8644 10.8644 11.0252 11.0252 11.0883 11.0883 11.2833 11.2833 12.2991 12.2991 12.5211 12.5211 12.8608 12.8608 k = 0.3929 0.4743-0.0000 ( 2524 PWs) bands (ev): -0.6435 -0.6435 -0.2869 -0.2869 4.6178 4.6178 6.1564 6.1564 6.5483 6.5483 7.1893 7.1893 7.4496 7.4496 7.8405 7.8405 9.8809 9.8809 10.6975 10.6975 10.8121 10.8121 10.8655 10.8655 11.0291 11.0291 11.0815 11.0815 11.3070 11.3070 12.3146 12.3146 12.4483 12.4483 12.7897 12.7897 k = 0.3869 0.4846-0.0000 ( 2524 PWs) bands (ev): -0.6210 -0.6210 -0.2869 -0.2869 4.6198 4.6198 6.1235 6.1235 6.5042 6.5042 7.2015 7.2015 7.4574 7.4574 7.8404 7.8404 9.9014 9.9014 10.6973 10.6973 10.8142 10.8142 10.8658 10.8658 11.0293 11.0293 11.0761 11.0761 11.3353 11.3353 12.3230 12.3230 12.3799 12.3799 12.7253 12.7253 k = 0.3810 0.4949-0.0000 ( 2520 PWs) bands (ev): -0.5978 -0.5978 -0.2886 -0.2886 4.6198 4.6198 6.0915 6.0915 6.4670 6.4670 7.2152 7.2152 7.4636 7.4636 7.8400 7.8400 9.9194 9.9194 10.6969 10.6969 10.8160 10.8160 10.8655 10.8655 11.0265 11.0265 11.0721 11.0721 11.3676 11.3676 12.2832 12.2832 12.3578 12.3578 12.6677 12.6677 k = 0.3750 0.5052-0.0000 ( 2514 PWs) bands (ev): -0.5740 -0.5740 -0.2923 -0.2923 4.6178 4.6178 6.0621 6.0621 6.4356 6.4356 7.2303 7.2303 7.4680 7.4680 7.8390 7.8390 9.9348 9.9348 10.6962 10.6962 10.8171 10.8171 10.8646 10.8646 11.0219 11.0219 11.0690 11.0690 11.4039 11.4039 12.2111 12.2111 12.3672 12.3672 12.6169 12.6169 k = 0.3690 0.5155-0.0000 ( 2518 PWs) bands (ev): -0.5495 -0.5495 -0.2983 -0.2983 4.6141 4.6141 6.0366 6.0366 6.4092 6.4092 7.2465 7.2465 7.4701 7.4701 7.8376 7.8376 9.9479 9.9479 10.6954 10.6954 10.8177 10.8177 10.8628 10.8628 11.0166 11.0166 11.0660 11.0660 11.4433 11.4433 12.1371 12.1371 12.3786 12.3786 12.5727 12.5727 k = 0.3631 0.5258-0.0000 ( 2518 PWs) bands (ev): -0.5245 -0.5245 -0.3069 -0.3069 4.6089 4.6089 6.0157 6.0157 6.3869 6.3869 7.2636 7.2636 7.4700 7.4700 7.8357 7.8357 9.9588 9.9588 10.6946 10.6946 10.8178 10.8178 10.8605 10.8605 11.0116 11.0116 11.0633 11.0633 11.4855 11.4855 12.0645 12.0645 12.3896 12.3896 12.5349 12.5349 k = 0.3571 0.5361-0.0000 ( 2514 PWs) bands (ev): -0.4991 -0.4991 -0.3182 -0.3182 4.6030 4.6030 5.9999 5.9999 6.3684 6.3684 7.2812 7.2812 7.4674 7.4674 7.8336 7.8336 9.9676 9.9676 10.6940 10.6940 10.8177 10.8177 10.8577 10.8577 11.0075 11.0075 11.0606 11.0606 11.5301 11.5301 11.9945 11.9945 12.3996 12.3996 12.5035 12.5035 k = 0.3512 0.5464-0.0000 ( 2522 PWs) bands (ev): -0.4734 -0.4734 -0.3325 -0.3325 4.5970 4.5970 5.9889 5.9889 6.3534 6.3534 7.2987 7.2987 7.4624 7.4624 7.8313 7.8313 9.9744 9.9744 10.6934 10.6934 10.8172 10.8172 10.8548 10.8548 11.0045 11.0045 11.0580 11.0580 11.5765 11.5765 11.9280 11.9280 12.4086 12.4086 12.4781 12.4781 k = 0.3452 0.5567-0.0000 ( 2526 PWs) bands (ev): -0.4475 -0.4475 -0.3500 -0.3500 4.5916 4.5916 5.9823 5.9823 6.3422 6.3422 7.3151 7.3151 7.4556 7.4556 7.8292 7.8292 9.9792 9.9792 10.6929 10.6929 10.8167 10.8167 10.8521 10.8521 11.0025 11.0025 11.0559 11.0559 11.6239 11.6239 11.8662 11.8662 12.4162 12.4162 12.4590 12.4590 k = 0.3393 0.5670-0.0000 ( 2526 PWs) bands (ev): -0.4214 -0.4214 -0.3708 -0.3708 4.5878 4.5878 5.9791 5.9791 6.3350 6.3350 7.3282 7.3282 7.4486 7.4486 7.8277 7.8277 9.9821 9.9821 10.6927 10.6927 10.8162 10.8162 10.8503 10.8503 11.0016 11.0016 11.0543 11.0543 11.6690 11.6690 11.8127 11.8127 12.4218 12.4218 12.4466 12.4466 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -0.3970 -0.3970 -0.3934 -0.3934 4.5863 4.5863 5.9783 5.9783 6.3326 6.3326 7.3337 7.3337 7.4452 7.4452 7.8270 7.8270 9.9830 9.9830 10.6926 10.6926 10.8160 10.8160 10.8496 10.8496 11.0013 11.0013 11.0537 11.0537 11.6940 11.6940 11.7848 11.7848 12.4238 12.4238 12.4425 12.4425 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -0.3970 -0.3970 -0.3934 -0.3934 4.5863 4.5863 5.9783 5.9783 6.3326 6.3326 7.3337 7.3337 7.4452 7.4452 7.8270 7.8270 9.9830 9.9830 10.6926 10.6926 10.8160 10.8160 10.8496 10.8496 11.0013 11.0013 11.0537 11.0537 11.6940 11.6940 11.7848 11.7848 12.4238 12.4238 12.4425 12.4425 k = 0.3274 0.5670-0.0000 ( 2526 PWs) bands (ev): -0.4232 -0.4232 -0.3691 -0.3691 4.5881 4.5881 5.9788 5.9788 6.3352 6.3352 7.3269 7.3269 7.4498 7.4498 7.8278 7.8278 9.9821 9.9821 10.6927 10.6927 10.8163 10.8163 10.8504 10.8504 11.0015 11.0015 11.0544 11.0544 11.6697 11.6697 11.8119 11.8119 12.4234 12.4234 12.4450 12.4450 k = 0.3214 0.5567-0.0000 ( 2526 PWs) bands (ev): -0.4547 -0.4547 -0.3433 -0.3433 4.5936 4.5936 5.9794 5.9794 6.3435 6.3435 7.3066 7.3066 7.4631 7.4631 7.8303 7.8303 9.9793 9.9793 10.6929 10.6929 10.8171 10.8171 10.8529 10.8529 11.0016 11.0016 11.0570 11.0570 11.6274 11.6274 11.8624 11.8624 12.4249 12.4249 12.4498 12.4498 k = 0.3155 0.5464-0.0000 ( 2522 PWs) bands (ev): -0.4898 -0.4898 -0.3178 -0.3178 4.6037 4.6037 5.9796 5.9796 6.3578 6.3578 7.2755 7.2755 7.4823 7.4823 7.8350 7.8350 9.9747 9.9747 10.6935 10.6935 10.8187 10.8187 10.8571 10.8571 11.0016 11.0016 11.0618 11.0618 11.5844 11.5844 11.9189 11.9189 12.4298 12.4298 12.4554 12.4554 k = 0.3095 0.5361-0.0000 ( 2522 PWs) bands (ev): -0.5285 -0.5285 -0.2926 -0.2926 4.6188 4.6188 5.9789 5.9789 6.3777 6.3777 7.2362 7.2362 7.5049 7.5049 7.8422 7.8422 9.9682 9.9682 10.6942 10.6942 10.8212 10.8212 10.8629 10.8629 11.0013 11.0013 11.0691 11.0691 11.5435 11.5435 11.9780 11.9780 12.4378 12.4378 12.4616 12.4616 k = 0.3036 0.5258-0.0000 ( 2520 PWs) bands (ev): -0.5707 -0.5707 -0.2680 -0.2680 4.6393 4.6393 5.9772 5.9772 6.4031 6.4031 7.1903 7.1903 7.5296 7.5296 7.8521 7.8521 9.9600 9.9600 10.6950 10.6950 10.8246 10.8246 10.8698 10.8698 11.0008 11.0008 11.0792 11.0792 11.5057 11.5057 12.0390 12.0390 12.4483 12.4483 12.4692 12.4692 k = 0.2976 0.5155-0.0000 ( 2510 PWs) bands (ev): -0.6162 -0.6162 -0.2440 -0.2440 4.6655 4.6655 5.9748 5.9748 6.4332 6.4332 7.1388 7.1388 7.5555 7.5555 7.8649 7.8649 9.9502 9.9502 10.6963 10.6963 10.8291 10.8291 10.8773 10.8773 11.0001 11.0001 11.0921 11.0921 11.4712 11.4712 12.1015 12.1015 12.4591 12.4591 12.4801 12.4801 k = 0.2917 0.5052-0.0000 ( 2514 PWs) bands (ev): -0.6650 -0.6650 -0.2207 -0.2207 4.6976 4.6976 5.9719 5.9719 6.4670 6.4670 7.0828 7.0828 7.5822 7.5822 7.8806 7.8806 9.9386 9.9386 10.6978 10.6978 10.8344 10.8344 10.8846 10.8846 10.9995 10.9995 11.1077 11.1077 11.4403 11.4403 12.1648 12.1648 12.4682 12.4682 12.4962 12.4962 k = 0.2857 0.4949-0.0000 ( 2514 PWs) bands (ev): -0.7168 -0.7168 -0.1983 -0.1983 4.7358 4.7358 5.9691 5.9691 6.5034 6.5034 7.0235 7.0235 7.6095 7.6095 7.8995 7.8995 9.9256 9.9256 10.6995 10.6995 10.8408 10.8408 10.8912 10.8912 10.9990 10.9990 11.1258 11.1258 11.4136 11.4136 12.2288 12.2288 12.4761 12.4761 12.5171 12.5171 k = 0.2798 0.4846-0.0000 ( 2514 PWs) bands (ev): -0.7714 -0.7714 -0.1768 -0.1768 4.7801 4.7801 5.9666 5.9666 6.5408 6.5408 6.9625 6.9625 7.6372 7.6372 7.9215 7.9215 9.9112 9.9112 10.7016 10.7016 10.8481 10.8481 10.8967 10.8967 10.9986 10.9986 11.1453 11.1453 11.3919 11.3919 12.2931 12.2931 12.4840 12.4840 12.5416 12.5416 k = 0.2738 0.4743-0.0000 ( 2518 PWs) bands (ev): -0.8286 -0.8286 -0.1563 -0.1563 4.8304 4.8304 5.9648 5.9648 6.5764 6.5764 6.9028 6.9028 7.6652 7.6652 7.9467 7.9467 9.8955 9.8955 10.7038 10.7038 10.8561 10.8561 10.9009 10.9009 10.9983 10.9983 11.1643 11.1643 11.3771 11.3771 12.3568 12.3568 12.4928 12.4928 12.5693 12.5693 k = 0.2679 0.4639-0.0000 ( 2518 PWs) bands (ev): -0.8880 -0.8880 -0.1370 -0.1370 4.8866 4.8866 5.9638 5.9638 6.6039 6.6039 6.8507 6.8507 7.6937 7.6937 7.9749 7.9749 9.8786 9.8786 10.7065 10.7065 10.8643 10.8643 10.9039 10.9039 10.9984 10.9984 11.1801 11.1801 11.3716 11.3716 12.4187 12.4187 12.5040 12.5040 12.6000 12.6000 k = 0.2619 0.4536-0.0000 ( 2522 PWs) bands (ev): -0.9496 -0.9496 -0.1189 -0.1189 4.9488 4.9488 5.9636 5.9636 6.6099 6.6099 6.8202 6.8202 7.7226 7.7226 8.0060 8.0060 9.8607 9.8607 10.7094 10.7094 10.8719 10.8719 10.9064 10.9064 10.9984 10.9984 11.1895 11.1895 11.3781 11.3781 12.4727 12.4727 12.5228 12.5228 12.6337 12.6337 k = 0.2560 0.4433-0.0000 ( 2518 PWs) bands (ev): -1.0129 -1.0129 -0.1021 -0.1021 5.0166 5.0166 5.9642 5.9642 6.5823 6.5823 6.8239 6.8239 7.7520 7.7520 8.0400 8.0400 9.8420 9.8420 10.7125 10.7125 10.8771 10.8771 10.9103 10.9103 10.9984 10.9984 11.1921 11.1921 11.3967 11.3967 12.5047 12.5047 12.5626 12.5626 12.6711 12.6711 k = 0.2500 0.4330-0.0000 ( 2518 PWs) bands (ev): -1.0777 -1.0777 -0.0866 -0.0866 5.0899 5.0899 5.9650 5.9650 6.5306 6.5306 6.8528 6.8528 7.7822 7.7822 8.0766 8.0766 9.8225 9.8225 10.7159 10.7159 10.8779 10.8779 10.9170 10.9170 10.9986 10.9986 11.1894 11.1894 11.4253 11.4253 12.5222 12.5222 12.6142 12.6142 12.7133 12.7133 k = 0.2440 0.4227-0.0000 ( 2518 PWs) bands (ev): -1.1437 -1.1437 -0.0725 -0.0725 5.1685 5.1685 5.9651 5.9651 6.4700 6.4700 6.8932 6.8932 7.8131 7.8131 8.1157 8.1157 9.8024 9.8024 10.7195 10.7195 10.8742 10.8742 10.9266 10.9266 10.9991 10.9991 11.1841 11.1841 11.4605 11.4605 12.5378 12.5378 12.6640 12.6640 12.7613 12.7613 k = 0.2381 0.4124-0.0000 ( 2514 PWs) bands (ev): -1.2108 -1.2108 -0.0598 -0.0598 5.2519 5.2519 5.9628 5.9628 6.4091 6.4091 6.9384 6.9384 7.8450 7.8450 8.1572 8.1572 9.7820 9.7820 10.7233 10.7233 10.8669 10.8669 10.9380 10.9380 11.0001 11.0001 11.1781 11.1781 11.5001 11.5001 12.5541 12.5541 12.7090 12.7090 12.8149 12.8149 k = 0.2321 0.4021-0.0000 ( 2514 PWs) bands (ev): -1.2785 -1.2785 -0.0487 -0.0487 5.3399 5.3399 5.9556 5.9556 6.3537 6.3537 6.9856 6.9856 7.8779 7.8779 8.2008 8.2008 9.7613 9.7613 10.7272 10.7272 10.8569 10.8569 10.9499 10.9499 11.0022 11.0022 11.1724 11.1724 11.5420 11.5420 12.5721 12.5721 12.7497 12.7497 12.8722 12.8722 k = 0.2262 0.3918-0.0000 ( 2514 PWs) bands (ev): -1.3468 -1.3468 -0.0390 -0.0390 5.4316 5.4316 5.9398 5.9398 6.3092 6.3092 7.0335 7.0335 7.9121 7.9121 8.2464 8.2464 9.7405 9.7405 10.7313 10.7313 10.8444 10.8444 10.9613 10.9613 11.0059 11.0059 11.1675 11.1675 11.5852 11.5852 12.5920 12.5920 12.7874 12.7874 12.9310 12.9310 k = 0.2202 0.3815-0.0000 ( 2514 PWs) bands (ev): -1.4153 -1.4153 -0.0308 -0.0308 5.5256 5.5256 5.9132 5.9132 6.2801 6.2801 7.0812 7.0812 7.9476 7.9476 8.2940 8.2940 9.7199 9.7199 10.7353 10.7353 10.8302 10.8302 10.9710 10.9710 11.0121 11.0121 11.1638 11.1638 11.6289 11.6289 12.6143 12.6143 12.8229 12.8229 12.9900 12.9900 k = 0.2143 0.3712-0.0000 ( 2522 PWs) bands (ev): -1.4839 -1.4839 -0.0241 -0.0241 5.6175 5.6175 5.8790 5.8790 6.2679 6.2679 7.1282 7.1282 7.9845 7.9845 8.3433 8.3433 9.6994 9.6994 10.7391 10.7391 10.8142 10.8142 10.9784 10.9784 11.0216 11.0216 11.1611 11.1611 11.6725 11.6725 12.6391 12.6391 12.8566 12.8566 13.0478 13.0478 k = 0.2083 0.3608-0.0000 ( 2520 PWs) bands (ev): -1.5523 -1.5523 -0.0189 -0.0189 5.6878 5.6878 5.8588 5.8588 6.2707 6.2707 7.1742 7.1742 8.0231 8.0231 8.3943 8.3943 9.6794 9.6794 10.7429 10.7429 10.7971 10.7971 10.9838 10.9838 11.0338 11.0338 11.1595 11.1595 11.7154 11.7154 12.6665 12.6665 12.8888 12.8888 13.1039 13.1039 k = 0.2024 0.3505-0.0000 ( 2516 PWs) bands (ev): -1.6204 -1.6204 -0.0150 -0.0150 5.6874 5.6874 5.9051 5.9051 6.2850 6.2850 7.2188 7.2188 8.0632 8.0632 8.4469 8.4469 9.6599 9.6599 10.7467 10.7467 10.7789 10.7789 10.9881 10.9881 11.0478 11.0478 11.1588 11.1588 11.7573 11.7573 12.6968 12.6968 12.9194 12.9194 13.1574 13.1574 k = 0.1964 0.3402-0.0000 ( 2520 PWs) bands (ev): -1.6879 -1.6879 -0.0126 -0.0126 5.6361 5.6361 6.0010 6.0010 6.3078 6.3078 7.2618 7.2618 8.1050 8.1050 8.5009 8.5009 9.6410 9.6410 10.7496 10.7496 10.7604 10.7604 10.9918 10.9918 11.0625 11.0625 11.1590 11.1590 11.7979 11.7979 12.7299 12.7299 12.9485 12.9485 13.2079 13.2079 k = 0.1905 0.3299-0.0000 ( 2522 PWs) bands (ev): -1.7547 -1.7547 -0.0116 -0.0116 5.5704 5.5704 6.1118 6.1118 6.3373 6.3373 7.3030 7.3030 8.1486 8.1486 8.5564 8.5564 9.6229 9.6229 10.7390 10.7390 10.7546 10.7546 10.9953 10.9953 11.0774 11.0774 11.1602 11.1602 11.8369 11.8369 12.7659 12.7659 12.9760 12.9760 13.2546 13.2546 k = 0.1845 0.3196-0.0000 ( 2526 PWs) bands (ev): -1.8207 -1.8207 -0.0118 -0.0118 5.5000 5.5000 6.2285 6.2285 6.3724 6.3724 7.3423 7.3423 8.1940 8.1940 8.6132 8.6132 9.6058 9.6058 10.7192 10.7192 10.7574 10.7574 10.9988 10.9988 11.0918 11.0918 11.1624 11.1624 11.8742 11.8742 12.8046 12.8046 13.0022 13.0022 13.2972 13.2972 k = 0.1786 0.3093-0.0000 ( 2516 PWs) bands (ev): -1.8857 -1.8857 -0.0132 -0.0132 5.4278 5.4278 6.3462 6.3462 6.4148 6.4148 7.3796 7.3796 8.2413 8.2413 8.6712 8.6712 9.5897 9.5897 10.6990 10.6990 10.7604 10.7604 11.0027 11.0027 11.1051 11.1051 11.1662 11.1662 11.9098 11.9098 12.8459 12.8459 13.0272 13.0272 13.3352 13.3352 k = 0.1726 0.2990-0.0000 ( 2512 PWs) bands (ev): -1.9495 -1.9495 -0.0157 -0.0157 5.3553 5.3553 6.4369 6.4369 6.4906 6.4906 7.4150 7.4150 8.2906 8.2906 8.7305 8.7305 9.5746 9.5746 10.6784 10.6784 10.7630 10.7630 11.0067 11.0067 11.1165 11.1165 11.1718 11.1718 11.9435 11.9435 12.8891 12.8891 13.0518 13.0518 13.3683 13.3683 k = 0.1667 0.2887-0.0000 ( 2510 PWs) bands (ev): -2.0120 -2.0120 -0.0193 -0.0193 5.2833 5.2833 6.4880 6.4880 6.6112 6.6112 7.4484 7.4484 8.3417 8.3417 8.7909 8.7909 9.5608 9.5608 10.6578 10.6578 10.7654 10.7654 11.0109 11.0109 11.1255 11.1255 11.1795 11.1795 11.9753 11.9753 12.9331 12.9331 13.0768 13.0768 13.3960 13.3960 k = 0.1607 0.2784-0.0000 ( 2498 PWs) bands (ev): -2.0731 -2.0731 -0.0238 -0.0238 5.2123 5.2123 6.5358 6.5358 6.7391 6.7391 7.4801 7.4801 8.3949 8.3949 8.8523 8.8523 9.5482 9.5482 10.6372 10.6372 10.7675 10.7675 11.0155 11.0155 11.1322 11.1322 11.1891 11.1891 12.0052 12.0052 12.9758 12.9758 13.1046 13.1046 13.4184 13.4184 k = 0.1548 0.2681-0.0000 ( 2496 PWs) bands (ev): -2.1328 -2.1328 -0.0293 -0.0293 5.1425 5.1425 6.5845 6.5845 6.8689 6.8689 7.5105 7.5105 8.4500 8.4500 8.9146 8.9146 9.5371 9.5371 10.6168 10.6168 10.7692 10.7692 11.0203 11.0203 11.1370 11.1370 11.1999 11.1999 12.0330 12.0330 13.0140 13.0140 13.1379 13.1379 13.4352 13.4352 k = 0.1488 0.2577-0.0000 ( 2500 PWs) bands (ev): -2.1908 -2.1908 -0.0354 -0.0354 5.0744 5.0744 6.6343 6.6343 6.9989 6.9989 7.5402 7.5402 8.5071 8.5071 8.9777 8.9777 9.5272 9.5272 10.5967 10.5967 10.7705 10.7705 11.0251 11.0251 11.1406 11.1406 11.2111 11.2111 12.0592 12.0592 13.0447 13.0447 13.1795 13.1795 13.4468 13.4468 k = 0.1429 0.2474-0.0000 ( 2496 PWs) bands (ev): -2.2472 -2.2472 -0.0423 -0.0423 5.0081 5.0081 6.6850 6.6850 7.1272 7.1272 7.5709 7.5709 8.5662 8.5662 9.0415 9.0415 9.5189 9.5189 10.5769 10.5769 10.7716 10.7716 11.0303 11.0303 11.1432 11.1432 11.2221 11.2221 12.0835 12.0835 13.0676 13.0676 13.2292 13.2292 13.4540 13.4540 k = 0.1369 0.2371-0.0000 ( 2498 PWs) bands (ev): -2.3018 -2.3018 -0.0497 -0.0497 4.9437 4.9437 6.7362 6.7362 7.2502 7.2502 7.6057 7.6057 8.6271 8.6271 9.1059 9.1059 9.5121 9.5121 10.5574 10.5574 10.7724 10.7724 11.0356 11.0356 11.1453 11.1453 11.2323 11.2323 12.1061 12.1061 13.0842 13.0842 13.2838 13.2838 13.4584 13.4584 k = 0.1310 0.2268-0.0000 ( 2498 PWs) bands (ev): -2.3546 -2.3546 -0.0576 -0.0576 4.8814 4.8814 6.7877 6.7877 7.3614 7.3614 7.6508 7.6508 8.6898 8.6898 9.1706 9.1706 9.5070 9.5070 10.5384 10.5384 10.7730 10.7730 11.0411 11.0411 11.1470 11.1470 11.2414 11.2414 12.1271 12.1271 13.0962 13.0962 13.3374 13.3374 13.4647 13.4647 k = 0.1250 0.2165-0.0000 ( 2502 PWs) bands (ev): -2.4054 -2.4054 -0.0659 -0.0659 4.8213 4.8213 6.8390 6.8390 7.4500 7.4500 7.7166 7.7166 8.7542 8.7542 9.2353 9.2353 9.5040 9.5040 10.5199 10.5199 10.7733 10.7733 11.0468 11.0468 11.1485 11.1485 11.2492 11.2492 12.1464 12.1464 13.1040 13.1040 13.3779 13.3779 13.4849 13.4849 k = 0.1190 0.2062-0.0000 ( 2509 PWs) bands (ev): -2.4542 -2.4542 -0.0745 -0.0745 4.7635 4.7635 6.8898 6.8898 7.5096 7.5096 7.8093 7.8093 8.8201 8.8201 9.2995 9.2995 9.5034 9.5034 10.5020 10.5020 10.7733 10.7733 11.0524 11.0524 11.1497 11.1497 11.2555 11.2555 12.1643 12.1643 13.1075 13.1075 13.3940 13.3940 13.5307 13.5307 k = 0.1131 0.1959-0.0000 ( 2505 PWs) bands (ev): -2.5010 -2.5010 -0.0833 -0.0833 4.7082 4.7082 6.9398 6.9398 7.5469 7.5469 7.9219 7.9219 8.8873 8.8873 9.3621 9.3621 9.5064 9.5064 10.4847 10.4847 10.7730 10.7730 11.0584 11.0584 11.1509 11.1509 11.2604 11.2604 12.1808 12.1808 13.1057 13.1057 13.3967 13.3967 13.5932 13.5932 k = 0.1071 0.1856-0.0000 ( 2503 PWs) bands (ev): -2.5457 -2.5457 -0.0922 -0.0922 4.6553 4.6553 6.9885 6.9885 7.5715 7.5715 8.0441 8.0441 8.9553 8.9553 9.4199 9.4199 9.5164 9.5164 10.4681 10.4681 10.7725 10.7725 11.0645 11.0645 11.1520 11.1520 11.2636 11.2636 12.1960 12.1960 13.0971 13.0971 13.3977 13.3977 13.6619 13.6619 k = 0.1012 0.1753-0.0000 ( 2507 PWs) bands (ev): -2.5882 -2.5882 -0.1011 -0.1011 4.6050 4.6050 7.0357 7.0357 7.5894 7.5894 8.1696 8.1696 9.0239 9.0239 9.4637 9.4637 9.5424 9.5424 10.4521 10.4521 10.7715 10.7715 11.0705 11.0705 11.1530 11.1530 11.2652 11.2652 12.2099 12.2099 13.0809 13.0809 13.4028 13.4028 13.7331 13.7331 k = 0.0952 0.1650-0.0000 ( 2513 PWs) bands (ev): -2.6285 -2.6285 -0.1099 -0.1099 4.5573 4.5573 7.0810 7.0810 7.6032 7.6032 8.2951 8.2951 9.0925 9.0925 9.4883 9.4883 9.5900 9.5900 10.4369 10.4369 10.7700 10.7700 11.0767 11.0767 11.1540 11.1540 11.2656 11.2656 12.2224 12.2224 13.0565 13.0565 13.4144 13.4144 13.8047 13.8047 k = 0.0893 0.1546-0.0000 ( 2517 PWs) bands (ev): -2.6666 -2.6666 -0.1186 -0.1186 4.5122 4.5122 7.1241 7.1241 7.6147 7.6147 8.4181 8.4181 9.1604 9.1604 9.5053 9.5053 9.6478 9.6478 10.4225 10.4225 10.7678 10.7678 11.0828 11.0828 11.1551 11.1551 11.2649 11.2649 12.2340 12.2340 13.0250 13.0250 13.4335 13.4335 13.8757 13.8757 k = 0.0833 0.1443-0.0000 ( 2517 PWs) bands (ev): -2.7024 -2.7024 -0.1271 -0.1271 4.4699 4.4699 7.1646 7.1646 7.6246 7.6246 8.5369 8.5369 9.2267 9.2267 9.5232 9.5232 9.7084 9.7084 10.4089 10.4089 10.7645 10.7645 11.0889 11.0889 11.1563 11.1563 11.2635 11.2635 12.2445 12.2445 12.9875 12.9875 13.4600 13.4600 13.9451 13.9451 k = 0.0774 0.1340-0.0000 ( 2523 PWs) bands (ev): -2.7358 -2.7358 -0.1353 -0.1353 4.4303 4.4303 7.2023 7.2023 7.6336 7.6336 8.6497 8.6497 9.2907 9.2907 9.5450 9.5450 9.7688 9.7688 10.3961 10.3961 10.7599 10.7599 11.0949 11.0949 11.1577 11.1577 11.2620 11.2620 12.2540 12.2540 12.9457 12.9457 13.4936 13.4936 14.0120 14.0120 k = 0.0714 0.1237-0.0000 ( 2525 PWs) bands (ev): -2.7669 -2.7669 -0.1432 -0.1432 4.3935 4.3935 7.2369 7.2369 7.6420 7.6420 8.7546 8.7546 9.3519 9.3519 9.5727 9.5727 9.8281 9.8281 10.3844 10.3844 10.7534 10.7534 11.1007 11.1007 11.1594 11.1594 11.2610 11.2610 12.2626 12.2626 12.9010 12.9010 13.5340 13.5340 14.0756 14.0756 k = 0.0655 0.1134-0.0000 ( 2525 PWs) bands (ev): -2.7956 -2.7956 -0.1507 -0.1507 4.3596 4.3596 7.2682 7.2682 7.6503 7.6503 8.8496 8.8496 9.4104 9.4104 9.6067 9.6067 9.8857 9.8857 10.3736 10.3736 10.7446 10.7446 11.1061 11.1061 11.1614 11.1614 11.2612 11.2612 12.2703 12.2703 12.8548 12.8548 13.5806 13.5806 14.1351 14.1351 k = 0.0595 0.1031-0.0000 ( 2525 PWs) bands (ev): -2.8219 -2.8219 -0.1576 -0.1576 4.3285 4.3285 7.2961 7.2961 7.6585 7.6585 8.9329 8.9329 9.4674 9.4674 9.6463 9.6463 9.9409 9.9409 10.3639 10.3639 10.7329 10.7329 11.1110 11.1110 11.1637 11.1637 11.2633 11.2633 12.2772 12.2772 12.8083 12.8083 13.6334 13.6334 14.1899 14.1899 k = 0.0536 0.0928-0.0000 ( 2521 PWs) bands (ev): -2.8458 -2.8458 -0.1641 -0.1641 4.3003 4.3003 7.3205 7.3205 7.6667 7.6667 9.0029 9.0029 9.5250 9.5250 9.6897 9.6897 9.9935 9.9935 10.3553 10.3553 10.7178 10.7178 11.1152 11.1152 11.1663 11.1663 11.2679 11.2679 12.2834 12.2834 12.7627 12.7627 13.6921 13.6921 14.2394 14.2394 k = 0.0476 0.0825-0.0000 ( 2521 PWs) bands (ev): -2.8672 -2.8672 -0.1700 -0.1700 4.2749 4.2749 7.3415 7.3415 7.6750 7.6750 9.0595 9.0595 9.5843 9.5843 9.7342 9.7342 10.0427 10.0427 10.3479 10.3479 10.6990 10.6990 11.1188 11.1188 11.1689 11.1689 11.2753 11.2753 12.2887 12.2887 12.7188 12.7188 13.7564 13.7564 14.2833 14.2833 k = 0.0417 0.0722-0.0000 ( 2517 PWs) bands (ev): -2.8861 -2.8861 -0.1753 -0.1753 4.2526 4.2526 7.3591 7.3591 7.6832 7.6832 9.1033 9.1033 9.6455 9.6455 9.7775 9.7775 10.0886 10.0886 10.3419 10.3419 10.6764 10.6764 11.1218 11.1218 11.1714 11.1714 11.2854 11.2854 12.2934 12.2934 12.6777 12.6777 13.8258 13.8258 14.3214 14.3214 k = 0.0357 0.0619-0.0000 ( 2525 PWs) bands (ev): -2.9026 -2.9026 -0.1800 -0.1800 4.2331 4.2331 7.3736 7.3736 7.6910 7.6910 9.1364 9.1364 9.7070 9.7070 9.8175 9.8175 10.1306 10.1306 10.3373 10.3373 10.6500 10.6500 11.1243 11.1243 11.1737 11.1737 11.2976 11.2976 12.2974 12.2974 12.6402 12.6402 13.8999 13.8999 14.3539 14.3539 k = 0.0298 0.0515-0.0000 ( 2533 PWs) bands (ev): -2.9165 -2.9165 -0.1840 -0.1840 4.2167 4.2167 7.3853 7.3853 7.6982 7.6982 9.1607 9.1607 9.7663 9.7663 9.8530 9.8530 10.1686 10.1686 10.3343 10.3343 10.6205 10.6205 11.1264 11.1264 11.1757 11.1757 11.3108 11.3108 12.3006 12.3006 12.6072 12.6072 13.9779 13.9779 14.3815 14.3815 k = 0.0238 0.0412-0.0000 ( 2537 PWs) bands (ev): -2.9279 -2.9279 -0.1873 -0.1873 4.2032 4.2032 7.3943 7.3943 7.7046 7.7046 9.1783 9.1783 9.8206 9.8206 9.8829 9.8829 10.2024 10.2024 10.3333 10.3333 10.5888 10.5888 11.1281 11.1281 11.1774 11.1774 11.3240 11.3240 12.3033 12.3033 12.5792 12.5792 14.0582 14.0582 14.4056 14.4056 k = 0.0179 0.0309-0.0000 ( 2533 PWs) bands (ev): -2.9368 -2.9368 -0.1900 -0.1900 4.1927 4.1927 7.4011 7.4011 7.7099 7.7099 9.1907 9.1907 9.8672 9.8672 9.9066 9.9066 10.2311 10.2311 10.3351 10.3351 10.5565 10.5565 11.1295 11.1295 11.1789 11.1789 11.3358 11.3358 12.3054 12.3054 12.5569 12.5569 14.1375 14.1375 14.4289 14.4289 k = 0.0119 0.0206-0.0000 ( 2533 PWs) bands (ev): -2.9432 -2.9432 -0.1918 -0.1918 4.1852 4.1852 7.4058 7.4058 7.7139 7.7139 9.1988 9.1988 9.9029 9.9029 9.9238 9.9238 10.2534 10.2534 10.3400 10.3400 10.5262 10.5262 11.1304 11.1304 11.1800 11.1800 11.3451 11.3451 12.3068 12.3068 12.5407 12.5407 14.2093 14.2093 14.4575 14.4575 k = 0.0060 0.0103-0.0000 ( 2533 PWs) bands (ev): -2.9470 -2.9470 -0.1929 -0.1929 4.1807 4.1807 7.4085 7.4085 7.7164 7.7164 9.2035 9.2035 9.9255 9.9255 9.9342 9.9342 10.2671 10.2671 10.3469 10.3469 10.5028 10.5028 11.1310 11.1310 11.1807 11.1807 11.3510 11.3510 12.3077 12.3077 12.5309 12.5309 14.2609 14.2609 14.5017 14.5017 k = 0.0000 0.0000 0.0000 ( 2537 PWs) bands (ev): -2.9483 -2.9483 -0.1933 -0.1933 4.1792 4.1792 7.4094 7.4094 7.7172 7.7172 9.2050 9.2050 9.9332 9.9332 9.9377 9.9377 10.2716 10.2716 10.3506 10.3506 10.4936 10.4936 11.1312 11.1312 11.1809 11.1809 11.3531 11.3531 12.3078 12.3078 12.5276 12.5276 14.2795 14.2795 14.5722 14.5722 k = 0.0000 0.0000 0.0000 ( 2537 PWs) bands (ev): -2.9483 -2.9483 -0.1933 -0.1933 4.1792 4.1792 7.4094 7.4094 7.7172 7.7172 9.2050 9.2050 9.9332 9.9332 9.9377 9.9377 10.2716 10.2716 10.3506 10.3506 10.4936 10.4936 11.1312 11.1312 11.1809 11.1809 11.3531 11.3531 12.3078 12.3078 12.5276 12.5276 14.2795 14.2795 14.5722 14.5722 k = 0.0000 0.0000 0.0120 ( 2531 PWs) bands (ev): -2.9469 -2.9469 -0.1978 -0.1978 4.1858 4.1858 7.4106 7.4106 7.7183 7.7183 9.2049 9.2049 9.9339 9.9339 9.9384 9.9384 10.2653 10.2653 10.3110 10.3110 10.5303 10.5303 11.1330 11.1330 11.1671 11.1671 11.3729 11.3729 12.3048 12.3048 12.5201 12.5201 14.2783 14.2783 14.5711 14.5711 k = 0.0000 0.0000 0.0240 ( 2531 PWs) bands (ev): -2.9429 -2.9429 -0.2111 -0.2111 4.2056 4.2056 7.4140 7.4140 7.7217 7.7217 9.2047 9.2047 9.9357 9.9357 9.9405 9.9405 10.2363 10.2363 10.2468 10.2468 10.5960 10.5960 11.1370 11.1370 11.1388 11.1388 11.4206 11.4206 12.2950 12.2950 12.4979 12.4979 14.2746 14.2746 14.5680 14.5680 k = 0.0000 0.0000 0.0360 ( 2531 PWs) bands (ev): -2.9362 -2.9362 -0.2330 -0.2330 4.2383 4.2383 7.4199 7.4199 7.7273 7.7273 9.2043 9.2043 9.9386 9.9386 9.9439 9.9439 10.1535 10.1535 10.2172 10.2172 10.6624 10.6624 11.1036 11.1036 11.1497 11.1497 11.4825 11.4825 12.2790 12.2790 12.4620 12.4620 14.2685 14.2685 14.5627 14.5627 k = 0.0000 0.0000 0.0480 ( 2531 PWs) bands (ev): -2.9268 -2.9268 -0.2630 -0.2630 4.2835 4.2835 7.4280 7.4280 7.7351 7.7351 9.2033 9.2033 9.9425 9.9425 9.9487 9.9487 10.0679 10.0679 10.1779 10.1779 10.7220 10.7220 11.0713 11.0713 11.1676 11.1676 11.5526 11.5526 12.2570 12.2570 12.4136 12.4136 14.2600 14.2600 14.5553 14.5553 k = 0.0000 0.0000 0.0600 ( 2531 PWs) bands (ev): -2.9148 -2.9148 -0.3007 -0.3007 4.3406 4.3406 7.4385 7.4385 7.7452 7.7452 9.2015 9.2015 9.9470 9.9470 9.9549 9.9549 9.9815 9.9815 10.1308 10.1308 10.7707 10.7707 11.0412 11.0412 11.1941 11.1941 11.6284 11.6284 12.2293 12.2293 12.3550 12.3550 14.2490 14.2490 14.5458 14.5458 k = 0.0000 0.0000 0.0720 ( 2519 PWs) bands (ev): -2.9001 -2.9001 -0.3454 -0.3454 4.4090 4.4090 7.4514 7.4514 7.7575 7.7575 9.1985 9.1985 9.8950 9.8950 9.9510 9.9510 9.9627 9.9627 10.0790 10.0790 10.8064 10.8064 11.0133 11.0133 11.2299 11.2299 11.7083 11.7083 12.1965 12.1965 12.2887 12.2887 14.2354 14.2354 14.5340 14.5340 k = 0.0000 0.0000 0.0841 ( 2531 PWs) bands (ev): -2.8827 -2.8827 -0.3964 -0.3964 4.4880 4.4880 7.4665 7.4665 7.7720 7.7720 9.1935 9.1935 9.8089 9.8089 9.9486 9.9486 9.9714 9.9714 10.0289 10.0289 10.8288 10.8288 10.9868 10.9868 11.2729 11.2729 11.7915 11.7915 12.1590 12.1590 12.2182 12.2182 14.2193 14.2193 14.5200 14.5200 k = 0.0000 0.0000 0.0961 ( 2531 PWs) bands (ev): -2.8627 -2.8627 -0.4530 -0.4530 4.5767 4.5767 7.4839 7.4839 7.7887 7.7887 9.1857 9.1857 9.7241 9.7241 9.9202 9.9202 9.9817 9.9817 10.0022 10.0022 10.8398 10.8398 10.9614 10.9614 11.3182 11.3182 11.8771 11.8771 12.1175 12.1175 12.1483 12.1483 14.2007 14.2007 14.5037 14.5037 k = 0.0000 0.0000 0.1081 ( 2531 PWs) bands (ev): -2.8400 -2.8400 -0.5145 -0.5145 4.6745 4.6745 7.5037 7.5037 7.8076 7.8076 9.1741 9.1741 9.6411 9.6411 9.8630 9.8630 9.9932 9.9932 10.0025 10.0025 10.8420 10.8420 10.9367 10.9367 11.3588 11.3588 11.9648 11.9648 12.0720 12.0720 12.0856 12.0856 14.1795 14.1795 14.4851 14.4851 k = 0.0000 0.0000 0.1201 ( 2525 PWs) bands (ev): -2.8148 -2.8148 -0.5802 -0.5802 4.7805 4.7805 7.5257 7.5257 7.8287 7.8287 9.1572 9.1572 9.5608 9.5608 9.7962 9.7962 10.0060 10.0060 10.0115 10.0115 10.8374 10.8374 10.9122 10.9122 11.3853 11.3853 12.0234 12.0234 12.0391 12.0391 12.0539 12.0539 14.1555 14.1555 14.4640 14.4640 k = 0.0000 0.0000 0.1321 ( 2525 PWs) bands (ev): -2.7869 -2.7869 -0.6495 -0.6495 4.8941 4.8941 7.5501 7.5501 7.8520 7.8520 9.1331 9.1331 9.4842 9.4842 9.7258 9.7258 10.0201 10.0201 10.0237 10.0237 10.8278 10.8278 10.8876 10.8876 11.3887 11.3887 11.9719 11.9719 12.0181 12.0181 12.1442 12.1442 14.1289 14.1289 14.4405 14.4405 k = 0.0000 0.0000 0.1441 ( 2525 PWs) bands (ev): -2.7564 -2.7564 -0.7216 -0.7216 5.0145 5.0145 7.5768 7.5768 7.8774 7.8774 9.0996 9.0996 9.4125 9.4125 9.6536 9.6536 10.0353 10.0353 10.0380 10.0380 10.8143 10.8143 10.8627 10.8627 11.3649 11.3649 11.9182 11.9182 12.0276 12.0276 12.2352 12.2352 14.0996 14.0996 14.4144 14.4144 k = 0.0000 0.0000 0.1561 ( 2513 PWs) bands (ev): -2.7234 -2.7234 -0.7961 -0.7961 5.1412 5.1412 7.6058 7.6058 7.9051 7.9051 9.0550 9.0550 9.3465 9.3465 9.5806 9.5806 10.0518 10.0518 10.0538 10.0538 10.7977 10.7977 10.8375 10.8375 11.3187 11.3187 11.8626 11.8626 12.0641 12.0641 12.3268 12.3268 14.0675 14.0675 14.3858 14.3858 k = 0.0000 0.0000 0.1681 ( 2525 PWs) bands (ev): -2.6878 -2.6878 -0.8725 -0.8725 5.2734 5.2734 7.6370 7.6370 7.9348 7.9348 8.9985 8.9985 9.2855 9.2855 9.5071 9.5071 10.0693 10.0693 10.0708 10.0708 10.7787 10.7787 10.8117 10.8117 11.2593 11.2593 11.8054 11.8054 12.1197 12.1197 12.4185 12.4185 14.0325 14.0325 14.3544 14.3544 k = 0.0000 0.0000 0.1801 ( 2519 PWs) bands (ev): -2.6497 -2.6497 -0.9502 -0.9502 5.4107 5.4107 7.6706 7.6706 7.9666 7.9666 8.9311 8.9311 9.2275 9.2275 9.4337 9.4337 10.0881 10.0881 10.0892 10.0892 10.7576 10.7576 10.7854 10.7854 11.1951 11.1951 11.7472 11.7472 12.1877 12.1877 12.5103 12.5103 13.9947 13.9947 14.3203 14.3203 k = 0.0000 0.0000 0.1921 ( 2531 PWs) bands (ev): -2.6090 -2.6090 -1.0288 -1.0288 5.5523 5.5523 7.7065 7.7065 8.0005 8.0005 8.8544 8.8544 9.1695 9.1695 9.3606 9.3606 10.1079 10.1079 10.1088 10.1088 10.7348 10.7348 10.7584 10.7584 11.1323 11.1323 11.6883 11.6883 12.2631 12.2631 12.6018 12.6018 13.9540 13.9540 14.2833 14.2833 k = 0.0000 0.0000 0.2041 ( 2525 PWs) bands (ev): -2.5659 -2.5659 -1.1080 -1.1080 5.6980 5.6980 7.7446 7.7446 8.0366 8.0366 8.7702 8.7702 9.1092 9.1092 9.2880 9.2880 10.1289 10.1289 10.1295 10.1295 10.7108 10.7108 10.7310 10.7310 11.0751 11.0751 11.6289 11.6289 12.3431 12.3431 12.6929 12.6929 13.9104 13.9104 14.2436 14.2436 k = 0.0000 0.0000 0.2161 ( 2525 PWs) bands (ev): -2.5204 -2.5204 -1.1873 -1.1873 5.8470 5.8470 7.7850 7.7850 8.0746 8.0746 8.6794 8.6794 9.0450 9.0450 9.2161 9.2161 10.1507 10.1507 10.1512 10.1512 10.6857 10.6857 10.7030 10.7030 11.0261 11.0261 11.5694 11.5694 12.4258 12.4258 12.7834 12.7834 13.8639 13.8639 14.2008 14.2008 k = 0.0000 0.0000 0.2282 ( 2525 PWs) bands (ev): -2.4724 -2.4724 -1.2667 -1.2667 5.9990 5.9990 7.8278 7.8278 8.1147 8.1147 8.5823 8.5823 8.9765 8.9765 9.1451 9.1451 10.1735 10.1735 10.1739 10.1739 10.6600 10.6600 10.6747 10.6747 10.9867 10.9867 11.5103 11.5103 12.5100 12.5100 12.8730 12.8730 13.8144 13.8144 14.1552 14.1552 k = 0.0000 0.0000 0.2402 ( 2525 PWs) bands (ev): -2.4221 -2.4221 -1.3456 -1.3456 6.1535 6.1535 7.8728 7.8728 8.1569 8.1569 8.4787 8.4787 8.9042 8.9042 9.0750 9.0750 10.1972 10.1972 10.1975 10.1975 10.6337 10.6337 10.6460 10.6460 10.9576 10.9576 11.4517 11.4517 12.5948 12.5948 12.9616 12.9616 13.7620 13.7620 14.1065 14.1065 k = 0.0000 0.0000 0.2522 ( 2525 PWs) bands (ev): -2.3694 -2.3694 -1.4239 -1.4239 6.3099 6.3099 7.9202 7.9202 8.2009 8.2009 8.3683 8.3683 8.8291 8.8291 9.0062 9.0062 10.2217 10.2217 10.2219 10.2219 10.6068 10.6068 10.6170 10.6170 10.9390 10.9390 11.3941 11.3941 12.6797 12.6797 13.0490 13.0490 13.7068 13.7068 14.0549 14.0549 k = 0.0000 0.0000 0.2642 ( 2525 PWs) bands (ev): -2.3145 -2.3145 -1.5015 -1.5015 6.4678 6.4678 7.9699 7.9699 8.2470 8.2470 8.2510 8.2510 8.7527 8.7527 8.9385 8.9385 10.2470 10.2470 10.2472 10.2472 10.5796 10.5796 10.5877 10.5877 10.9305 10.9305 11.3378 11.3378 12.7641 12.7641 13.1349 13.1349 13.6486 13.6486 14.0003 14.0003 k = 0.0000 0.0000 0.2762 ( 2531 PWs) bands (ev): -2.2573 -2.2573 -1.5780 -1.5780 6.6266 6.6266 8.0219 8.0219 8.1266 8.1266 8.2949 8.2949 8.6761 8.6761 8.8721 8.8721 10.2728 10.2728 10.2731 10.2731 10.5519 10.5519 10.5583 10.5583 10.9315 10.9315 11.2830 11.2830 12.8477 12.8477 13.2194 13.2194 13.5877 13.5877 13.9426 13.9426 k = 0.0000 0.0000 0.2882 ( 2519 PWs) bands (ev): -2.1979 -2.1979 -1.6533 -1.6533 6.7860 6.7860 7.9954 7.9954 8.0763 8.0763 8.3448 8.3448 8.6005 8.6005 8.8072 8.8072 10.2994 10.2994 10.2998 10.2998 10.5240 10.5240 10.5290 10.5290 10.9412 10.9412 11.2303 11.2303 12.9302 12.9302 13.3021 13.3021 13.5241 13.5241 13.8821 13.8821 k = 0.0000 0.0000 0.3002 ( 2507 PWs) bands (ev): -2.1364 -2.1364 -1.7273 -1.7273 6.9451 6.9451 7.8579 7.8579 8.1332 8.1332 8.3966 8.3966 8.5266 8.5266 8.7437 8.7437 10.3266 10.3266 10.3271 10.3271 10.4959 10.4959 10.4996 10.4996 10.9586 10.9586 11.1800 11.1800 13.0113 13.0113 13.3828 13.3828 13.4578 13.4578 13.8187 13.8187 k = 0.0000 0.0000 0.3122 ( 2507 PWs) bands (ev): -2.0729 -2.0729 -1.7998 -1.7998 7.1035 7.1035 7.7147 7.7147 8.1925 8.1925 8.4502 8.4502 8.4549 8.4549 8.6818 8.6818 10.3542 10.3542 10.3549 10.3549 10.4674 10.4674 10.4702 10.4702 10.9828 10.9828 11.1327 11.1327 13.0909 13.0909 13.3890 13.3890 13.4615 13.4615 13.7525 13.7525 k = 0.0000 0.0000 0.3242 ( 2496 PWs) bands (ev): -2.0074 -2.0074 -1.8708 -1.8708 7.2604 7.2604 7.5669 7.5669 8.2543 8.2543 8.3855 8.3855 8.5056 8.5056 8.6214 8.6214 10.3823 10.3823 10.3833 10.3833 10.4390 10.4390 10.4410 10.4410 11.0131 11.0131 11.0887 11.0887 13.1686 13.1686 13.3178 13.3178 13.5380 13.5380 13.6836 13.6836 k = 0.0000 0.0000 0.3362 ( 2496 PWs) bands (ev): -1.9400 -1.9400 -1.9400 -1.9400 7.4152 7.4152 7.4152 7.4152 8.3187 8.3187 8.3187 8.3187 8.5626 8.5626 8.5626 8.5626 10.4105 10.4105 10.4105 10.4105 10.4120 10.4120 10.4120 10.4120 11.0486 11.0486 11.0486 11.0486 13.2443 13.2443 13.2443 13.2443 13.6120 13.6120 13.6120 13.6120 k = 0.0000 0.0000 0.3362 ( 2496 PWs) bands (ev): -1.9400 -1.9400 -1.9400 -1.9400 7.4152 7.4152 7.4152 7.4152 8.3187 8.3187 8.3187 8.3187 8.5626 8.5626 8.5626 8.5626 10.4105 10.4105 10.4105 10.4105 10.4120 10.4120 10.4120 10.4120 11.0486 11.0486 11.0486 11.0486 13.2443 13.2443 13.2443 13.2443 13.6120 13.6120 13.6120 13.6120 k = 0.0104 0.0060 0.3362 ( 2504 PWs) bands (ev): -1.9389 -1.9389 -1.9389 -1.9389 7.4127 7.4127 7.4127 7.4127 8.3178 8.3178 8.3178 8.3178 8.5619 8.5619 8.5619 8.5619 10.4090 10.4090 10.4090 10.4090 10.4131 10.4131 10.4131 10.4131 11.0507 11.0507 11.0507 11.0507 13.2405 13.2405 13.2405 13.2405 13.6071 13.6071 13.6071 13.6071 k = 0.0208 0.0120 0.3362 ( 2508 PWs) bands (ev): -1.9356 -1.9356 -1.9356 -1.9356 7.4055 7.4055 7.4055 7.4055 8.3154 8.3154 8.3154 8.3154 8.5600 8.5600 8.5600 8.5600 10.4064 10.4064 10.4064 10.4064 10.4146 10.4146 10.4146 10.4146 11.0569 11.0569 11.0569 11.0569 13.2292 13.2292 13.2292 13.2292 13.5927 13.5927 13.5927 13.5927 k = 0.0312 0.0180 0.3362 ( 2512 PWs) bands (ev): -1.9301 -1.9301 -1.9301 -1.9301 7.3933 7.3933 7.3933 7.3933 8.3115 8.3115 8.3115 8.3115 8.5568 8.5568 8.5568 8.5568 10.4030 10.4030 10.4030 10.4030 10.4162 10.4162 10.4162 10.4162 11.0672 11.0672 11.0672 11.0672 13.2100 13.2100 13.2100 13.2100 13.5700 13.5700 13.5700 13.5700 k = 0.0417 0.0241 0.3362 ( 2516 PWs) bands (ev): -1.9224 -1.9224 -1.9224 -1.9224 7.3762 7.3762 7.3762 7.3762 8.3061 8.3061 8.3061 8.3061 8.5526 8.5526 8.5526 8.5526 10.3988 10.3988 10.3988 10.3988 10.4179 10.4179 10.4179 10.4179 11.0815 11.0815 11.0815 11.0815 13.1828 13.1828 13.1828 13.1828 13.5406 13.5406 13.5406 13.5406 k = 0.0521 0.0301 0.3362 ( 2520 PWs) bands (ev): -1.9125 -1.9125 -1.9125 -1.9125 7.3539 7.3539 7.3539 7.3539 8.2994 8.2994 8.2994 8.2994 8.5474 8.5474 8.5474 8.5474 10.3935 10.3935 10.3935 10.3935 10.4199 10.4199 10.4199 10.4199 11.0995 11.0995 11.0995 11.0995 13.1472 13.1472 13.1472 13.1472 13.5064 13.5064 13.5064 13.5064 k = 0.0625 0.0361 0.3362 ( 2520 PWs) bands (ev): -1.9005 -1.9005 -1.9005 -1.9005 7.3264 7.3264 7.3264 7.3264 8.2917 8.2917 8.2917 8.2917 8.5416 8.5416 8.5416 8.5416 10.3873 10.3873 10.3873 10.3873 10.4222 10.4222 10.4222 10.4222 11.1211 11.1211 11.1211 11.1211 13.1034 13.1034 13.1034 13.1034 13.4691 13.4691 13.4691 13.4691 k = 0.0729 0.0421 0.3362 ( 2528 PWs) bands (ev): -1.8863 -1.8863 -1.8863 -1.8863 7.2937 7.2937 7.2937 7.2937 8.2830 8.2830 8.2830 8.2830 8.5351 8.5351 8.5351 8.5351 10.3799 10.3799 10.3799 10.3799 10.4249 10.4249 10.4249 10.4249 11.1460 11.1460 11.1460 11.1460 13.0515 13.0515 13.0515 13.0515 13.4303 13.4303 13.4303 13.4303 k = 0.0833 0.0481 0.3362 ( 2532 PWs) bands (ev): -1.8700 -1.8700 -1.8700 -1.8700 7.2556 7.2556 7.2556 7.2556 8.2737 8.2737 8.2737 8.2737 8.5283 8.5283 8.5283 8.5283 10.3714 10.3714 10.3714 10.3714 10.4281 10.4281 10.4281 10.4281 11.1739 11.1739 11.1739 11.1739 12.9926 12.9926 12.9926 12.9926 13.3909 13.3909 13.3909 13.3909 k = 0.0938 0.0541 0.3362 ( 2536 PWs) bands (ev): -1.8516 -1.8516 -1.8516 -1.8516 7.2121 7.2121 7.2121 7.2121 8.2638 8.2638 8.2638 8.2638 8.5212 8.5212 8.5212 8.5212 10.3618 10.3618 10.3618 10.3618 10.4318 10.4318 10.4318 10.4318 11.2045 11.2045 11.2045 11.2045 12.9278 12.9278 12.9278 12.9278 13.3515 13.3515 13.3515 13.3515 k = 0.1042 0.0601 0.3362 ( 2532 PWs) bands (ev): -1.8312 -1.8312 -1.8312 -1.8312 7.1633 7.1633 7.1633 7.1633 8.2536 8.2536 8.2536 8.2536 8.5141 8.5141 8.5141 8.5141 10.3511 10.3511 10.3511 10.3511 10.4360 10.4360 10.4360 10.4360 11.2374 11.2374 11.2374 11.2374 12.8587 12.8587 12.8587 12.8587 13.3121 13.3121 13.3121 13.3121 k = 0.1146 0.0662 0.3362 ( 2532 PWs) bands (ev): -1.8087 -1.8087 -1.8087 -1.8087 7.1093 7.1093 7.1093 7.1093 8.2431 8.2431 8.2431 8.2431 8.5069 8.5069 8.5069 8.5069 10.3393 10.3393 10.3393 10.3393 10.4409 10.4409 10.4409 10.4409 11.2722 11.2722 11.2722 11.2722 12.7866 12.7866 12.7866 12.7866 13.2727 13.2727 13.2727 13.2727 k = 0.1250 0.0722 0.3362 ( 2528 PWs) bands (ev): -1.7842 -1.7842 -1.7842 -1.7842 7.0501 7.0501 7.0501 7.0501 8.2325 8.2325 8.2325 8.2325 8.4998 8.4998 8.4998 8.4998 10.3267 10.3267 10.3267 10.3267 10.4464 10.4464 10.4464 10.4464 11.3084 11.3084 11.3084 11.3084 12.7133 12.7133 12.7133 12.7133 13.2332 13.2332 13.2332 13.2332 k = 0.1354 0.0782 0.3362 ( 2524 PWs) bands (ev): -1.7578 -1.7578 -1.7578 -1.7578 6.9862 6.9862 6.9862 6.9862 8.2217 8.2217 8.2217 8.2217 8.4929 8.4929 8.4929 8.4929 10.3131 10.3131 10.3131 10.3131 10.4525 10.4525 10.4525 10.4525 11.3454 11.3454 11.3454 11.3454 12.6400 12.6400 12.6400 12.6400 13.1936 13.1936 13.1936 13.1936 k = 0.1458 0.0842 0.3362 ( 2524 PWs) bands (ev): -1.7295 -1.7295 -1.7295 -1.7295 6.9176 6.9176 6.9176 6.9176 8.2108 8.2108 8.2108 8.2108 8.4861 8.4861 8.4861 8.4861 10.2988 10.2988 10.2988 10.2988 10.4593 10.4593 10.4593 10.4593 11.3825 11.3825 11.3825 11.3825 12.5681 12.5681 12.5681 12.5681 13.1537 13.1537 13.1537 13.1537 k = 0.1562 0.0902 0.3362 ( 2524 PWs) bands (ev): -1.6993 -1.6993 -1.6993 -1.6993 6.8447 6.8447 6.8447 6.8447 8.1998 8.1998 8.1998 8.1998 8.4795 8.4795 8.4795 8.4795 10.2838 10.2838 10.2838 10.2838 10.4668 10.4668 10.4668 10.4668 11.4191 11.4191 11.4191 11.4191 12.4990 12.4990 12.4990 12.4990 13.1135 13.1135 13.1135 13.1135 k = 0.1667 0.0962 0.3362 ( 2516 PWs) bands (ev): -1.6673 -1.6673 -1.6673 -1.6673 6.7678 6.7678 6.7678 6.7678 8.1886 8.1886 8.1886 8.1886 8.4733 8.4733 8.4733 8.4733 10.2683 10.2683 10.2683 10.2683 10.4752 10.4752 10.4752 10.4752 11.4542 11.4542 11.4542 11.4542 12.4342 12.4342 12.4342 12.4342 13.0732 13.0732 13.0732 13.0732 k = 0.1771 0.1022 0.3362 ( 2516 PWs) bands (ev): -1.6337 -1.6337 -1.6337 -1.6337 6.6873 6.6873 6.6873 6.6873 8.1772 8.1772 8.1772 8.1772 8.4672 8.4672 8.4672 8.4672 10.2524 10.2524 10.2524 10.2524 10.4842 10.4842 10.4842 10.4842 11.4864 11.4864 11.4864 11.4864 12.3752 12.3752 12.3752 12.3752 13.0326 13.0326 13.0326 13.0326 k = 0.1875 0.1083 0.3362 ( 2514 PWs) bands (ev): -1.5984 -1.5984 -1.5984 -1.5984 6.6035 6.6035 6.6035 6.6035 8.1655 8.1655 8.1655 8.1655 8.4614 8.4614 8.4614 8.4614 10.2364 10.2364 10.2364 10.2364 10.4941 10.4941 10.4941 10.4941 11.5143 11.5143 11.5143 11.5143 12.3237 12.3237 12.3237 12.3237 12.9919 12.9919 12.9919 12.9919 k = 0.1979 0.1143 0.3362 ( 2508 PWs) bands (ev): -1.5615 -1.5615 -1.5615 -1.5615 6.5168 6.5168 6.5168 6.5168 8.1535 8.1535 8.1535 8.1535 8.4558 8.4558 8.4558 8.4558 10.2203 10.2203 10.2203 10.2203 10.5048 10.5048 10.5048 10.5048 11.5360 11.5360 11.5360 11.5360 12.2817 12.2817 12.2817 12.2817 12.9512 12.9512 12.9512 12.9512 k = 0.2083 0.1203 0.3362 ( 2512 PWs) bands (ev): -1.5232 -1.5232 -1.5232 -1.5232 6.4276 6.4276 6.4276 6.4276 8.1412 8.1412 8.1412 8.1412 8.4503 8.4503 8.4503 8.4503 10.2043 10.2043 10.2043 10.2043 10.5161 10.5161 10.5161 10.5161 11.5498 11.5498 11.5498 11.5498 12.2512 12.2512 12.2512 12.2512 12.9104 12.9104 12.9104 12.9104 k = 0.2188 0.1263 0.3362 ( 2508 PWs) bands (ev): -1.4834 -1.4834 -1.4834 -1.4834 6.3362 6.3362 6.3362 6.3362 8.1285 8.1285 8.1285 8.1285 8.4450 8.4450 8.4450 8.4450 10.1888 10.1888 10.1888 10.1888 10.5283 10.5283 10.5283 10.5283 11.5540 11.5540 11.5540 11.5540 12.2336 12.2336 12.2336 12.2336 12.8698 12.8698 12.8698 12.8698 k = 0.2292 0.1323 0.3362 ( 2512 PWs) bands (ev): -1.4424 -1.4424 -1.4424 -1.4424 6.2431 6.2431 6.2431 6.2431 8.1154 8.1154 8.1154 8.1154 8.4397 8.4397 8.4397 8.4397 10.1738 10.1738 10.1738 10.1738 10.5413 10.5413 10.5413 10.5413 11.5482 11.5482 11.5482 11.5482 12.2295 12.2295 12.2295 12.2295 12.8294 12.8294 12.8294 12.8294 k = 0.2396 0.1383 0.3362 ( 2514 PWs) bands (ev): -1.4002 -1.4002 -1.4002 -1.4002 6.1486 6.1486 6.1486 6.1486 8.1020 8.1020 8.1020 8.1020 8.4344 8.4344 8.4344 8.4344 10.1596 10.1596 10.1596 10.1596 10.5550 10.5550 10.5550 10.5550 11.5328 11.5328 11.5328 11.5328 12.2380 12.2380 12.2380 12.2380 12.7893 12.7893 12.7893 12.7893 k = 0.2500 0.1443 0.3362 ( 2506 PWs) bands (ev): -1.3570 -1.3570 -1.3570 -1.3570 6.0531 6.0531 6.0531 6.0531 8.0884 8.0884 8.0884 8.0884 8.4290 8.4290 8.4290 8.4290 10.1463 10.1463 10.1463 10.1463 10.5696 10.5696 10.5696 10.5696 11.5096 11.5096 11.5096 11.5096 12.2576 12.2576 12.2576 12.2576 12.7499 12.7499 12.7499 12.7499 k = 0.2604 0.1504 0.3362 ( 2514 PWs) bands (ev): -1.3129 -1.3129 -1.3129 -1.3129 5.9569 5.9569 5.9569 5.9569 8.0746 8.0746 8.0746 8.0746 8.4234 8.4234 8.4234 8.4234 10.1340 10.1340 10.1340 10.1340 10.5847 10.5847 10.5847 10.5847 11.4806 11.4806 11.4806 11.4806 12.2856 12.2856 12.2856 12.2856 12.7112 12.7112 12.7112 12.7112 k = 0.2708 0.1564 0.3362 ( 2514 PWs) bands (ev): -1.2680 -1.2680 -1.2680 -1.2680 5.8605 5.8605 5.8605 5.8605 8.0605 8.0605 8.0605 8.0605 8.4176 8.4176 8.4176 8.4176 10.1230 10.1230 10.1230 10.1230 10.6005 10.6005 10.6005 10.6005 11.4476 11.4476 11.4476 11.4476 12.3198 12.3198 12.3198 12.3198 12.6739 12.6739 12.6739 12.6739 k = 0.2812 0.1624 0.3362 ( 2510 PWs) bands (ev): -1.2225 -1.2225 -1.2225 -1.2225 5.7643 5.7643 5.7643 5.7643 8.0465 8.0465 8.0465 8.0465 8.4116 8.4116 8.4116 8.4116 10.1134 10.1134 10.1134 10.1134 10.6170 10.6170 10.6170 10.6170 11.4122 11.4122 11.4122 11.4122 12.3575 12.3575 12.3575 12.3575 12.6387 12.6387 12.6387 12.6387 k = 0.2917 0.1684 0.3362 ( 2510 PWs) bands (ev): -1.1766 -1.1766 -1.1766 -1.1766 5.6686 5.6686 5.6686 5.6686 8.0324 8.0324 8.0324 8.0324 8.4052 8.4052 8.4052 8.4052 10.1052 10.1052 10.1052 10.1052 10.6340 10.6340 10.6340 10.6340 11.3757 11.3757 11.3757 11.3757 12.3952 12.3952 12.3952 12.3952 12.6078 12.6078 12.6078 12.6078 k = 0.3021 0.1744 0.3362 ( 2516 PWs) bands (ev): -1.1304 -1.1304 -1.1304 -1.1304 5.5738 5.5738 5.5738 5.5738 8.0183 8.0183 8.0183 8.0183 8.3986 8.3986 8.3986 8.3986 10.0984 10.0984 10.0984 10.0984 10.6516 10.6516 10.6516 10.6516 11.3388 11.3388 11.3388 11.3388 12.4267 12.4267 12.4267 12.4267 12.5865 12.5865 12.5865 12.5865 k = 0.3125 0.1804 0.3362 ( 2516 PWs) bands (ev): -1.0842 -1.0842 -1.0842 -1.0842 5.4803 5.4803 5.4803 5.4803 8.0044 8.0044 8.0044 8.0044 8.3917 8.3917 8.3917 8.3917 10.0933 10.0933 10.0933 10.0933 10.6695 10.6695 10.6695 10.6695 11.3023 11.3023 11.3023 11.3023 12.4402 12.4402 12.4402 12.4402 12.5858 12.5858 12.5858 12.5858 k = 0.3229 0.1864 0.3362 ( 2520 PWs) bands (ev): -1.0381 -1.0381 -1.0381 -1.0381 5.3885 5.3885 5.3885 5.3885 7.9908 7.9908 7.9908 7.9908 8.3845 8.3845 8.3845 8.3845 10.0898 10.0898 10.0898 10.0898 10.6877 10.6877 10.6877 10.6877 11.2664 11.2664 11.2664 11.2664 12.4299 12.4299 12.4299 12.4299 12.6109 12.6109 12.6109 12.6109 k = 0.3333 0.1925 0.3362 ( 2516 PWs) bands (ev): -0.9924 -0.9924 -0.9924 -0.9924 5.2988 5.2988 5.2988 5.2988 7.9774 7.9774 7.9774 7.9774 8.3771 8.3771 8.3771 8.3771 10.0878 10.0878 10.0878 10.0878 10.7062 10.7062 10.7062 10.7062 11.2316 11.2316 11.2316 11.2316 12.4059 12.4059 12.4059 12.4059 12.6513 12.6513 12.6513 12.6513 k = 0.3438 0.1985 0.3362 ( 2512 PWs) bands (ev): -0.9474 -0.9474 -0.9474 -0.9474 5.2117 5.2117 5.2117 5.2117 7.9645 7.9645 7.9645 7.9645 8.3696 8.3696 8.3696 8.3696 10.0874 10.0874 10.0874 10.0874 10.7247 10.7247 10.7247 10.7247 11.1981 11.1981 11.1981 11.1981 12.3769 12.3769 12.3769 12.3769 12.6980 12.6980 12.6980 12.6980 k = 0.3542 0.2045 0.3362 ( 2506 PWs) bands (ev): -0.9032 -0.9032 -0.9032 -0.9032 5.1275 5.1275 5.1275 5.1275 7.9520 7.9520 7.9520 7.9520 8.3619 8.3619 8.3619 8.3619 10.0883 10.0883 10.0883 10.0883 10.7434 10.7434 10.7434 10.7434 11.1660 11.1660 11.1660 11.1660 12.3462 12.3462 12.3462 12.3462 12.7471 12.7471 12.7471 12.7471 k = 0.3646 0.2105 0.3362 ( 2510 PWs) bands (ev): -0.8603 -0.8603 -0.8603 -0.8603 5.0466 5.0466 5.0466 5.0466 7.9401 7.9401 7.9401 7.9401 8.3542 8.3542 8.3542 8.3542 10.0904 10.0904 10.0904 10.0904 10.7617 10.7617 10.7617 10.7617 11.1353 11.1353 11.1353 11.1353 12.3155 12.3155 12.3155 12.3155 12.7968 12.7968 12.7968 12.7968 k = 0.3750 0.2165 0.3362 ( 2510 PWs) bands (ev): -0.8187 -0.8187 -0.8187 -0.8187 4.9694 4.9694 4.9694 4.9694 7.9287 7.9287 7.9287 7.9287 8.3466 8.3466 8.3466 8.3466 10.0937 10.0937 10.0937 10.0937 10.7797 10.7797 10.7797 10.7797 11.1063 11.1063 11.1063 11.1063 12.2854 12.2854 12.2854 12.2854 12.8462 12.8462 12.8462 12.8462 k = 0.3854 0.2225 0.3362 ( 2510 PWs) bands (ev): -0.7790 -0.7790 -0.7790 -0.7790 4.8964 4.8964 4.8964 4.8964 7.9180 7.9180 7.9180 7.9180 8.3392 8.3392 8.3392 8.3392 10.0981 10.0981 10.0981 10.0981 10.7971 10.7971 10.7971 10.7971 11.0791 11.0791 11.0791 11.0791 12.2564 12.2564 12.2564 12.2564 12.8946 12.8946 12.8946 12.8946 k = 0.3958 0.2285 0.3362 ( 2510 PWs) bands (ev): -0.7413 -0.7413 -0.7413 -0.7413 4.8280 4.8280 4.8280 4.8280 7.9081 7.9081 7.9081 7.9081 8.3320 8.3320 8.3320 8.3320 10.1031 10.1031 10.1031 10.1031 10.8138 10.8138 10.8138 10.8138 11.0539 11.0539 11.0539 11.0539 12.2287 12.2287 12.2287 12.2287 12.9414 12.9414 12.9414 12.9414 k = 0.4062 0.2345 0.3362 ( 2504 PWs) bands (ev): -0.7059 -0.7059 -0.7059 -0.7059 4.7646 4.7646 4.7646 4.7646 7.8989 7.8989 7.8989 7.8989 8.3252 8.3252 8.3252 8.3252 10.1088 10.1088 10.1088 10.1088 10.8296 10.8296 10.8296 10.8296 11.0308 11.0308 11.0308 11.0308 12.2027 12.2027 12.2027 12.2027 12.9860 12.9860 12.9860 12.9860 k = 0.4167 0.2406 0.3362 ( 2504 PWs) bands (ev): -0.6732 -0.6732 -0.6732 -0.6732 4.7066 4.7066 4.7066 4.7066 7.8905 7.8905 7.8905 7.8905 8.3188 8.3188 8.3188 8.3188 10.1148 10.1148 10.1148 10.1148 10.8440 10.8440 10.8440 10.8440 11.0100 11.0100 11.0100 11.0100 12.1785 12.1785 12.1785 12.1785 13.0279 13.0279 13.0279 13.0279 k = 0.4271 0.2466 0.3362 ( 2496 PWs) bands (ev): -0.6435 -0.6435 -0.6435 -0.6435 4.6544 4.6544 4.6544 4.6544 7.8831 7.8831 7.8831 7.8831 8.3129 8.3129 8.3129 8.3129 10.1208 10.1208 10.1208 10.1208 10.8567 10.8567 10.8567 10.8567 10.9920 10.9920 10.9920 10.9920 12.1566 12.1566 12.1566 12.1566 13.0665 13.0665 13.0665 13.0665 k = 0.4375 0.2526 0.3362 ( 2504 PWs) bands (ev): -0.6171 -0.6171 -0.6171 -0.6171 4.6082 4.6082 4.6082 4.6082 7.8765 7.8765 7.8765 7.8765 8.3077 8.3077 8.3077 8.3077 10.1267 10.1267 10.1267 10.1267 10.8672 10.8672 10.8672 10.8672 10.9768 10.9768 10.9768 10.9768 12.1369 12.1369 12.1369 12.1369 13.1015 13.1015 13.1015 13.1015 k = 0.4479 0.2586 0.3362 ( 2510 PWs) bands (ev): -0.5942 -0.5942 -0.5942 -0.5942 4.5686 4.5686 4.5686 4.5686 7.8709 7.8709 7.8709 7.8709 8.3031 8.3031 8.3031 8.3031 10.1322 10.1322 10.1322 10.1322 10.8751 10.8751 10.8751 10.8751 10.9650 10.9650 10.9650 10.9650 12.1198 12.1198 12.1198 12.1198 13.1321 13.1321 13.1321 13.1321 k = 0.4583 0.2646 0.3362 ( 2512 PWs) bands (ev): -0.5751 -0.5751 -0.5751 -0.5751 4.5357 4.5357 4.5357 4.5357 7.8662 7.8662 7.8662 7.8662 8.2993 8.2993 8.2993 8.2993 10.1371 10.1371 10.1371 10.1371 10.8801 10.8801 10.8801 10.8801 10.9570 10.9570 10.9570 10.9570 12.1055 12.1055 12.1055 12.1055 13.1580 13.1580 13.1580 13.1580 k = 0.4688 0.2706 0.3362 ( 2512 PWs) bands (ev): -0.5600 -0.5600 -0.5600 -0.5600 4.5099 4.5099 4.5099 4.5099 7.8626 7.8626 7.8626 7.8626 8.2962 8.2962 8.2962 8.2962 10.1411 10.1411 10.1411 10.1411 10.8823 10.8823 10.8823 10.8823 10.9525 10.9525 10.9525 10.9525 12.0942 12.0942 12.0942 12.0942 13.1786 13.1786 13.1786 13.1786 k = 0.4792 0.2766 0.3362 ( 2512 PWs) bands (ev): -0.5491 -0.5491 -0.5491 -0.5491 4.4912 4.4912 4.4912 4.4912 7.8600 7.8600 7.8600 7.8600 8.2940 8.2940 8.2940 8.2940 10.1441 10.1441 10.1441 10.1441 10.8827 10.8827 10.8827 10.8827 10.9505 10.9505 10.9505 10.9505 12.0860 12.0860 12.0860 12.0860 13.1937 13.1937 13.1937 13.1937 k = 0.4896 0.2827 0.3362 ( 2516 PWs) bands (ev): -0.5425 -0.5425 -0.5425 -0.5425 4.4800 4.4800 4.4800 4.4800 7.8584 7.8584 7.8584 7.8584 8.2927 8.2927 8.2927 8.2927 10.1460 10.1460 10.1460 10.1460 10.8823 10.8823 10.8823 10.8823 10.9499 10.9499 10.9499 10.9499 12.0810 12.0810 12.0810 12.0810 13.2028 13.2028 13.2028 13.2028 k = 0.5000 0.2887 0.3362 ( 2520 PWs) bands (ev): -0.5403 -0.5403 -0.5403 -0.5403 4.4762 4.4762 4.4762 4.4762 7.8579 7.8579 7.8579 7.8579 8.2922 8.2922 8.2922 8.2922 10.1466 10.1466 10.1466 10.1466 10.8821 10.8821 10.8821 10.8821 10.9497 10.9497 10.9497 10.9497 12.0793 12.0793 12.0793 12.0793 13.2059 13.2059 13.2059 13.2059 k = 0.5000 0.2887 0.3362 ( 2520 PWs) bands (ev): -0.5403 -0.5403 -0.5403 -0.5403 4.4762 4.4762 4.4762 4.4762 7.8579 7.8579 7.8579 7.8579 8.2922 8.2922 8.2922 8.2922 10.1466 10.1466 10.1466 10.1466 10.8821 10.8821 10.8821 10.8821 10.9497 10.9497 10.9497 10.9497 12.0793 12.0793 12.0793 12.0793 13.2059 13.2059 13.2059 13.2059 k = 0.4940 0.2990 0.3362 ( 2516 PWs) bands (ev): -0.5400 -0.5400 -0.5396 -0.5396 4.4772 4.4772 4.4779 4.4779 7.8354 7.8354 7.8653 7.8653 8.2806 8.2806 8.3082 8.3082 10.1471 10.1471 10.1483 10.1483 10.8807 10.8807 10.8829 10.8829 10.9493 10.9493 10.9498 10.9498 12.0742 12.0742 12.0745 12.0745 13.2068 13.2068 13.2201 13.2201 k = 0.4881 0.3093 0.3362 ( 2516 PWs) bands (ev): -0.5386 -0.5386 -0.5379 -0.5379 4.4809 4.4809 4.4822 4.4822 7.8000 7.8000 7.8561 7.8561 8.2746 8.2746 8.3263 8.3263 10.1497 10.1497 10.1521 10.1521 10.8785 10.8785 10.8829 10.8829 10.9484 10.9484 10.9495 10.9495 12.0595 12.0595 12.0599 12.0599 13.2223 13.2223 13.2485 13.2485 k = 0.4821 0.3196 0.3362 ( 2512 PWs) bands (ev): -0.5362 -0.5362 -0.5352 -0.5352 4.4872 4.4872 4.4892 4.4892 7.7536 7.7536 7.8306 7.8306 8.2746 8.2746 8.3450 8.3450 10.1544 10.1544 10.1579 10.1579 10.8756 10.8756 10.8821 10.8821 10.9474 10.9474 10.9491 10.9491 12.0371 12.0371 12.0372 12.0372 13.2508 13.2508 13.2892 13.2892 k = 0.4762 0.3299 0.3362 ( 2504 PWs) bands (ev): -0.5328 -0.5328 -0.5315 -0.5315 4.4961 4.4961 4.4989 4.4989 7.6979 7.6979 7.7901 7.7901 8.2794 8.2794 8.3629 8.3629 10.1611 10.1611 10.1656 10.1656 10.8716 10.8716 10.8801 10.8801 10.9466 10.9466 10.9488 10.9488 12.0079 12.0079 12.0088 12.0088 13.2899 13.2899 13.3397 13.3397 k = 0.4702 0.3402 0.3362 ( 2504 PWs) bands (ev): -0.5285 -0.5285 -0.5268 -0.5268 4.5076 4.5076 4.5112 4.5112 7.6341 7.6341 7.7370 7.7370 8.2872 8.2872 8.3793 8.3793 10.1695 10.1695 10.1749 10.1749 10.8663 10.8663 10.8766 10.8766 10.9466 10.9466 10.9491 10.9491 11.9743 11.9743 11.9766 11.9766 13.3369 13.3369 13.3971 13.3971 k = 0.4643 0.3505 0.3362 ( 2504 PWs) bands (ev): -0.5232 -0.5232 -0.5212 -0.5212 4.5217 4.5217 4.5262 4.5262 7.5632 7.5632 7.6735 7.6735 8.2965 8.2965 8.3940 8.3940 10.1793 10.1793 10.1855 10.1855 10.8595 10.8595 10.8712 10.8712 10.9477 10.9477 10.9502 10.9502 11.9381 11.9381 11.9420 11.9420 13.3893 13.3893 13.4590 13.4590 k = 0.4583 0.3608 0.3362 ( 2504 PWs) bands (ev): -0.5170 -0.5170 -0.5147 -0.5147 4.5383 4.5383 4.5438 4.5438 7.4860 7.4860 7.6015 7.6015 8.3062 8.3062 8.4067 8.4067 10.1905 10.1905 10.1974 10.1974 10.8512 10.8512 10.8639 10.8639 10.9503 10.9503 10.9526 10.9526 11.9007 11.9007 11.9066 11.9066 13.4449 13.4449 13.5231 13.5231 k = 0.4524 0.3712 0.3362 ( 2508 PWs) bands (ev): -0.5100 -0.5100 -0.5074 -0.5074 4.5574 4.5574 4.5640 4.5640 7.4033 7.4033 7.5224 7.5224 8.3156 8.3156 8.4176 8.4176 10.2026 10.2026 10.2101 10.2101 10.8412 10.8412 10.8547 10.8547 10.9544 10.9544 10.9563 10.9563 11.8633 11.8633 11.8711 11.8711 13.5020 13.5020 13.5876 13.5876 k = 0.4464 0.3815 0.3362 ( 2504 PWs) bands (ev): -0.5022 -0.5022 -0.4993 -0.4993 4.5790 4.5790 4.5869 4.5869 7.3158 7.3158 7.4375 7.4375 8.3244 8.3244 8.4269 8.4269 10.2156 10.2156 10.2235 10.2235 10.8299 10.8299 10.8438 10.8438 10.9602 10.9602 10.9617 10.9617 11.8266 11.8266 11.8364 11.8364 13.5591 13.5591 13.6512 13.6512 k = 0.4405 0.3918 0.3362 ( 2508 PWs) bands (ev): -0.4937 -0.4937 -0.4904 -0.4904 4.6030 4.6030 4.6123 4.6123 7.2241 7.2241 7.3478 7.3478 8.3322 8.3322 8.4345 8.4345 10.2292 10.2292 10.2373 10.2373 10.8171 10.8171 10.8315 10.8315 10.9676 10.9676 10.9685 10.9685 11.7911 11.7911 11.8028 11.8028 13.6153 13.6153 13.7128 13.7128 k = 0.4345 0.4021 0.3362 ( 2508 PWs) bands (ev): -0.4845 -0.4845 -0.4809 -0.4809 4.6293 4.6293 4.6403 4.6403 7.1289 7.1289 7.2544 7.2544 8.3390 8.3390 8.4408 8.4408 10.2431 10.2431 10.2514 10.2514 10.8033 10.8033 10.8179 10.8179 10.9766 10.9766 10.9770 10.9770 11.7569 11.7569 11.7705 11.7705 13.6698 13.6698 13.7718 13.7718 k = 0.4286 0.4124 0.3362 ( 2514 PWs) bands (ev): -0.4747 -0.4747 -0.4709 -0.4709 4.6579 4.6579 4.6709 4.6709 7.0310 7.0310 7.1580 7.1580 8.3449 8.3449 8.4459 8.4459 10.2573 10.2573 10.2656 10.2656 10.7883 10.7883 10.8032 10.8032 10.9871 10.9871 10.9871 10.9871 11.7243 11.7243 11.7397 11.7397 13.7222 13.7222 13.8277 13.8277 k = 0.4226 0.4227 0.3362 ( 2510 PWs) bands (ev): -0.4644 -0.4644 -0.4603 -0.4603 4.6887 4.6887 4.7039 4.7039 6.9309 6.9309 7.0596 7.0596 8.3500 8.3500 8.4500 8.4500 10.2717 10.2717 10.2799 10.2799 10.7727 10.7727 10.7877 10.7877 10.9987 10.9987 10.9992 10.9992 11.6931 11.6931 11.7103 11.7103 13.7722 13.7722 13.8806 13.8806 k = 0.4167 0.4330 0.3362 ( 2502 PWs) bands (ev): -0.4538 -0.4538 -0.4494 -0.4494 4.7216 4.7216 4.7394 4.7394 6.8293 6.8293 6.9599 6.9599 8.3543 8.3543 8.4532 8.4532 10.2861 10.2861 10.2941 10.2941 10.7563 10.7563 10.7715 10.7715 11.0120 11.0120 11.0129 11.0129 11.6634 11.6634 11.6822 11.6822 13.8198 13.8198 13.9304 13.9304 k = 0.4107 0.4433 0.3362 ( 2498 PWs) bands (ev): -0.4429 -0.4429 -0.4382 -0.4382 4.7564 4.7564 4.7772 4.7772 6.7267 6.7267 6.8598 6.8598 8.3578 8.3578 8.4556 8.4556 10.3004 10.3004 10.3083 10.3083 10.7394 10.7394 10.7547 10.7547 11.0265 11.0265 11.0279 11.0279 11.6350 11.6350 11.6554 11.6554 13.8649 13.8649 13.9771 13.9771 k = 0.4048 0.4536 0.3362 ( 2496 PWs) bands (ev): -0.4318 -0.4318 -0.4269 -0.4269 4.7929 4.7929 4.8174 4.8174 6.6240 6.6240 6.7599 6.7599 8.3606 8.3606 8.4574 8.4574 10.3147 10.3147 10.3223 10.3223 10.7220 10.7220 10.7375 10.7375 11.0425 11.0425 11.0443 11.0443 11.6077 11.6077 11.6296 11.6296 13.9075 13.9075 14.0209 14.0209 k = 0.3988 0.4639 0.3362 ( 2494 PWs) bands (ev): -0.4207 -0.4207 -0.4155 -0.4155 4.8309 4.8309 4.8599 4.8599 6.5215 6.5215 6.6610 6.6610 8.3629 8.3629 8.4588 8.4588 10.3288 10.3288 10.3363 10.3363 10.7042 10.7042 10.7200 10.7200 11.0596 11.0596 11.0619 11.0619 11.5814 11.5814 11.6048 11.6048 13.9476 13.9476 14.0619 14.0619 k = 0.3929 0.4743 0.3362 ( 2490 PWs) bands (ev): -0.4097 -0.4097 -0.4043 -0.4043 4.8703 4.8703 4.9045 4.9045 6.4200 6.4200 6.5641 6.5641 8.3646 8.3646 8.4597 8.4597 10.3430 10.3430 10.3504 10.3504 10.6862 10.6862 10.7023 10.7023 11.0779 11.0779 11.0808 11.0808 11.5558 11.5558 11.5808 11.5808 13.9852 13.9852 14.1002 14.1002 k = 0.3869 0.4846 0.3362 ( 2490 PWs) bands (ev): -0.3989 -0.3989 -0.3933 -0.3933 4.9105 4.9105 4.9512 4.9512 6.3200 6.3200 6.4698 6.4698 8.3660 8.3660 8.4602 8.4602 10.3570 10.3570 10.3644 10.3644 10.6680 10.6680 10.6845 10.6845 11.0970 11.0970 11.1007 11.1007 11.5309 11.5309 11.5575 11.5575 14.0202 14.0202 14.1359 14.1359 k = 0.3810 0.4949 0.3362 ( 2496 PWs) bands (ev): -0.3886 -0.3886 -0.3828 -0.3828 4.9512 4.9512 4.9997 4.9997 6.2222 6.2222 6.3792 6.3792 8.3669 8.3669 8.4605 8.4605 10.3709 10.3709 10.3784 10.3784 10.6496 10.6496 10.6667 10.6667 11.1167 11.1167 11.1216 11.1216 11.5064 11.5064 11.5349 11.5349 14.0526 14.0526 14.1688 14.1688 k = 0.3750 0.5052 0.3362 ( 2504 PWs) bands (ev): -0.3788 -0.3788 -0.3728 -0.3728 4.9918 4.9918 5.0498 5.0498 6.1273 6.1273 6.2932 6.2932 8.3676 8.3676 8.4606 8.4606 10.3848 10.3848 10.3927 10.3927 10.6312 10.6312 10.6489 10.6489 11.1370 11.1370 11.1433 11.1433 11.4822 11.4822 11.5128 11.5128 14.0822 14.0822 14.1990 14.1990 k = 0.3690 0.5155 0.3362 ( 2512 PWs) bands (ev): -0.3697 -0.3697 -0.3636 -0.3636 5.0314 5.0314 5.1011 5.1011 6.0360 6.0360 6.2131 6.2131 8.3680 8.3680 8.4605 8.4605 10.3986 10.3986 10.4071 10.4071 10.6127 10.6127 10.6315 10.6315 11.1575 11.1575 11.1658 11.1658 11.4582 11.4582 11.4914 11.4914 14.1089 14.1089 14.2261 14.2261 k = 0.3631 0.5258 0.3362 ( 2516 PWs) bands (ev): -0.3616 -0.3616 -0.3553 -0.3553 5.0691 5.0691 5.1532 5.1532 5.9492 5.9492 6.1404 6.1404 8.3683 8.3683 8.4604 8.4604 10.4121 10.4121 10.4218 10.4218 10.5943 10.5943 10.6145 10.6145 11.1779 11.1779 11.1889 11.1889 11.4343 11.4343 11.4708 11.4708 14.1324 14.1324 14.2501 14.2501 k = 0.3571 0.5361 0.3362 ( 2520 PWs) bands (ev): -0.3545 -0.3545 -0.3481 -0.3481 5.1033 5.1033 5.2049 5.2049 5.8684 5.8684 6.0767 6.0767 8.3684 8.3684 8.4602 8.4602 10.4253 10.4253 10.4369 10.4369 10.5759 10.5759 10.5983 10.5983 11.1976 11.1976 11.2126 11.2126 11.4104 11.4104 11.4512 11.4512 14.1525 14.1525 14.2706 14.2706 k = 0.3512 0.5464 0.3362 ( 2524 PWs) bands (ev): -0.3487 -0.3487 -0.3422 -0.3422 5.1326 5.1326 5.2546 5.2546 5.7956 5.7956 6.0240 6.0240 8.3684 8.3684 8.4600 8.4600 10.4377 10.4377 10.4523 10.4523 10.5578 10.5578 10.5834 10.5834 11.2159 11.2159 11.2366 11.2366 11.3866 11.3866 11.4335 11.4335 14.1687 14.1687 14.2873 14.2873 k = 0.3452 0.5567 0.3362 ( 2532 PWs) bands (ev): -0.3443 -0.3443 -0.3378 -0.3378 5.1551 5.1551 5.2988 5.2988 5.7345 5.7345 5.9846 5.9846 8.3684 8.3684 8.4598 8.4598 10.4485 10.4485 10.4681 10.4681 10.5399 10.5399 10.5707 10.5707 11.2313 11.2313 11.2608 11.2608 11.3626 11.3626 11.4184 11.4184 14.1808 14.1808 14.2997 14.2997 k = 0.3393 0.5670 0.3362 ( 2532 PWs) bands (ev): -0.3415 -0.3415 -0.3350 -0.3350 5.1691 5.1691 5.3314 5.3314 5.6917 5.6917 5.9602 5.9602 8.3684 8.3684 8.4597 8.4597 10.4563 10.4563 10.4838 10.4838 10.5229 10.5229 10.5617 10.5617 11.2422 11.2422 11.2845 11.2845 11.3392 11.3392 11.4079 11.4079 14.1883 14.1883 14.3075 14.3075 k = 0.3333 0.5774 0.3362 ( 2520 PWs) bands (ev): -0.3406 -0.3406 -0.3340 -0.3340 5.1737 5.1737 5.3437 5.3437 5.6759 5.6759 5.9520 5.9520 8.3684 8.3684 8.4597 8.4597 10.4593 10.4593 10.4945 10.4945 10.5119 10.5119 10.5584 10.5584 11.2463 11.2463 11.3009 11.3009 11.3231 11.3231 11.4042 11.4042 14.1909 14.1909 14.3102 14.3102 k = 0.3333 0.5774 0.3362 ( 2520 PWs) bands (ev): -0.3406 -0.3406 -0.3340 -0.3340 5.1737 5.1737 5.3437 5.3437 5.6759 5.6759 5.9520 5.9520 8.3684 8.3684 8.4597 8.4597 10.4593 10.4593 10.4945 10.4945 10.5119 10.5119 10.5584 10.5584 11.2463 11.2463 11.3009 11.3009 11.3231 11.3231 11.4042 11.4042 14.1909 14.1909 14.3102 14.3102 k = 0.3274 0.5670 0.3362 ( 2528 PWs) bands (ev): -0.3416 -0.3416 -0.3350 -0.3350 5.1694 5.1694 5.3321 5.3321 5.6911 5.6911 5.9599 5.9599 8.3684 8.3684 8.4597 8.4597 10.4563 10.4563 10.4837 10.4837 10.5231 10.5231 10.5618 10.5618 11.2422 11.2422 11.2843 11.2843 11.3394 11.3394 11.4080 11.4080 14.1882 14.1882 14.3074 14.3074 k = 0.3214 0.5567 0.3362 ( 2528 PWs) bands (ev): -0.3447 -0.3447 -0.3382 -0.3382 5.1577 5.1577 5.3034 5.3034 5.7305 5.7305 5.9825 5.9825 8.3685 8.3685 8.4599 8.4599 10.4481 10.4481 10.4675 10.4675 10.5408 10.5408 10.5713 10.5713 11.2307 11.2307 11.2598 11.2598 11.3633 11.3633 11.4188 11.4188 14.1799 14.1799 14.2987 14.2987 k = 0.3155 0.5464 0.3362 ( 2524 PWs) bands (ev): -0.3501 -0.3501 -0.3437 -0.3437 5.1409 5.1409 5.2674 5.2674 5.7847 5.7847 6.0176 6.0176 8.3686 8.3686 8.4601 8.4601 10.4368 10.4368 10.4510 10.4510 10.5598 10.5598 10.5851 10.5851 11.2139 11.2139 11.2342 11.2342 11.3880 11.3880 11.4344 11.4344 14.1659 14.1659 14.2841 14.2841 k = 0.3095 0.5361 0.3362 ( 2524 PWs) bands (ev): -0.3579 -0.3579 -0.3516 -0.3516 5.1214 5.1214 5.2303 5.2303 5.8475 5.8475 6.0630 6.0630 8.3689 8.3689 8.4605 8.4605 10.4237 10.4237 10.4347 10.4347 10.5798 10.5798 10.6018 10.6018 11.1935 11.1935 11.2079 11.2079 11.4128 11.4128 11.4531 11.4531 14.1460 14.1460 14.2632 14.2632 k = 0.3036 0.5258 0.3362 ( 2514 PWs) bands (ev): -0.3683 -0.3683 -0.3620 -0.3620 5.1016 5.1016 5.1954 5.1954 5.9157 5.9157 6.1163 6.1163 8.3692 8.3692 8.4609 8.4609 10.4097 10.4097 10.4189 10.4189 10.6007 10.6007 10.6205 10.6205 11.1709 11.1709 11.1813 11.1813 11.4375 11.4375 11.4736 11.4736 14.1202 14.1202 14.2362 14.2362 k = 0.2976 0.5155 0.3362 ( 2514 PWs) bands (ev): -0.3812 -0.3812 -0.3751 -0.3751 5.0831 5.0831 5.1645 5.1645 5.9875 5.9875 6.1761 6.1761 8.3697 8.3697 8.4615 8.4615 10.3954 10.3954 10.4034 10.4034 10.6223 10.6223 10.6408 10.6408 11.1464 11.1464 11.1541 11.1541 11.4620 11.4620 11.4950 11.4950 14.0887 14.0887 14.2033 14.2033 k = 0.2917 0.5052 0.3362 ( 2506 PWs) bands (ev): -0.3967 -0.3967 -0.3908 -0.3908 5.0673 5.0673 5.1386 5.1386 6.0620 6.0620 6.2408 6.2408 8.3702 8.3702 8.4622 8.4622 10.3811 10.3811 10.3885 10.3885 10.6448 10.6448 10.6624 10.6624 11.1209 11.1209 11.1267 11.1267 11.4863 11.4863 11.5171 11.5171 14.0517 14.0517 14.1647 14.1647 k = 0.2857 0.4949 0.3362 ( 2506 PWs) bands (ev): -0.4150 -0.4150 -0.4092 -0.4092 5.0551 5.0551 5.1181 5.1181 6.1386 6.1386 6.3095 6.3095 8.3709 8.3709 8.4629 8.4629 10.3669 10.3669 10.3740 10.3740 10.6681 10.6681 10.6853 10.6853 11.0945 11.0945 11.0989 11.0989 11.5104 11.5104 11.5394 11.5394 14.0097 14.0097 14.1208 14.1208 k = 0.2798 0.4846 0.3362 ( 2498 PWs) bands (ev): -0.4359 -0.4359 -0.4303 -0.4303 5.0473 5.0473 5.1036 5.1036 6.2168 6.2168 6.3813 6.3813 8.3716 8.3716 8.4637 8.4637 10.3530 10.3530 10.3602 10.3602 10.6922 10.6922 10.7092 10.7092 11.0675 11.0675 11.0710 11.0710 11.5343 11.5343 11.5619 11.5619 13.9631 13.9631 14.0724 14.0724 k = 0.2738 0.4743 0.3362 ( 2506 PWs) bands (ev): -0.4595 -0.4595 -0.4542 -0.4542 5.0443 5.0443 5.0951 5.0951 6.2963 6.2963 6.4556 6.4556 8.3724 8.3724 8.4644 8.4644 10.3395 10.3395 10.3469 10.3469 10.7170 10.7170 10.7341 10.7341 11.0401 11.0401 11.0429 11.0429 11.5577 11.5577 11.5843 11.5843 13.9124 13.9124 14.0198 14.0198 k = 0.2679 0.4639 0.3362 ( 2502 PWs) bands (ev): -0.4857 -0.4857 -0.4806 -0.4806 5.0465 5.0465 5.0927 5.0927 6.3768 6.3768 6.5318 6.5318 8.3734 8.3734 8.4653 8.4653 10.3265 10.3265 10.3344 10.3344 10.7424 10.7424 10.7599 10.7599 11.0128 11.0128 11.0150 11.0150 11.5808 11.5808 11.6066 11.6066 13.8583 13.8583 13.9638 13.9638 k = 0.2619 0.4536 0.3362 ( 2504 PWs) bands (ev): -0.5144 -0.5144 -0.5096 -0.5096 5.0541 5.0541 5.0964 5.0964 6.4580 6.4580 6.6096 6.6096 8.3744 8.3744 8.4661 8.4661 10.3140 10.3140 10.3225 10.3225 10.7679 10.7679 10.7862 10.7862 10.9861 10.9861 10.9879 10.9879 11.6036 11.6036 11.6287 11.6287 13.8012 13.8012 13.9050 13.9050 k = 0.2560 0.4433 0.3362 ( 2504 PWs) bands (ev): -0.5456 -0.5456 -0.5410 -0.5410 5.0671 5.0671 5.1063 5.1063 6.5398 6.5398 6.6885 6.6885 8.3755 8.3755 8.4669 8.4669 10.3020 10.3020 10.3114 10.3114 10.7929 10.7929 10.8122 10.8122 10.9610 10.9610 10.9624 10.9624 11.6260 11.6260 11.6505 11.6505 13.7417 13.7417 13.8440 13.8440 k = 0.2500 0.4330 0.3362 ( 2508 PWs) bands (ev): -0.5790 -0.5790 -0.5747 -0.5747 5.0857 5.0857 5.1222 5.1222 6.6219 6.6219 6.7681 6.7681 8.3766 8.3766 8.4677 8.4677 10.2907 10.2907 10.3010 10.3010 10.8148 10.8148 10.8353 10.8353 10.9398 10.9398 10.9412 10.9412 11.6479 11.6479 11.6720 11.6720 13.6805 13.6805 13.7815 13.7815 k = 0.2440 0.4227 0.3362 ( 2508 PWs) bands (ev): -0.6146 -0.6146 -0.6105 -0.6105 5.1097 5.1097 5.1439 5.1439 6.7040 6.7040 6.8481 6.8481 8.3778 8.3778 8.4683 8.4683 10.2801 10.2801 10.2915 10.2915 10.8279 10.8279 10.8477 10.8477 10.9289 10.9289 10.9323 10.9323 11.6695 11.6695 11.6932 11.6932 13.6181 13.6181 13.7181 13.7181 k = 0.2381 0.4124 0.3362 ( 2516 PWs) bands (ev): -0.6522 -0.6522 -0.6484 -0.6484 5.1390 5.1390 5.1712 5.1712 6.7860 6.7860 6.9282 6.9282 8.3790 8.3790 8.4689 8.4689 10.2702 10.2702 10.2829 10.2829 10.8245 10.8245 10.8405 10.8405 10.9357 10.9357 10.9447 10.9447 11.6905 11.6905 11.7140 11.7140 13.5550 13.5550 13.6542 13.6542 k = 0.2321 0.4021 0.3362 ( 2516 PWs) bands (ev): -0.6916 -0.6916 -0.6880 -0.6880 5.1735 5.1735 5.2041 5.2041 6.8676 6.8676 7.0081 7.0081 8.3803 8.3803 8.4693 8.4693 10.2609 10.2609 10.2751 10.2751 10.8075 10.8075 10.8207 10.8207 10.9578 10.9578 10.9717 10.9717 11.7110 11.7110 11.7344 11.7344 13.4916 13.4916 13.5904 13.5904 k = 0.2262 0.3918 0.3362 ( 2512 PWs) bands (ev): -0.7325 -0.7325 -0.7292 -0.7292 5.2131 5.2131 5.2422 5.2422 6.9487 6.9487 7.0875 7.0875 8.3816 8.3816 8.4696 8.4696 10.2526 10.2526 10.2682 10.2682 10.7846 10.7846 10.7967 10.7967 10.9876 10.9876 11.0051 11.0051 11.7309 11.7309 11.7542 11.7542 13.4286 13.4286 13.5272 13.5272 k = 0.2202 0.3815 0.3362 ( 2512 PWs) bands (ev): -0.7749 -0.7749 -0.7719 -0.7719 5.2575 5.2575 5.2854 5.2854 7.0289 7.0289 7.1660 7.1660 8.3829 8.3829 8.4697 8.4697 10.2450 10.2450 10.2623 10.2623 10.7595 10.7595 10.7714 10.7714 11.0215 11.0215 11.0421 11.0421 11.7501 11.7501 11.7734 11.7734 13.3663 13.3663 13.4651 13.4651 k = 0.2143 0.3712 0.3362 ( 2514 PWs) bands (ev): -0.8186 -0.8186 -0.8158 -0.8158 5.3065 5.3065 5.3332 5.3332 7.1080 7.1080 7.2433 7.2433 8.3842 8.3842 8.4695 8.4695 10.2382 10.2382 10.2572 10.2572 10.7337 10.7337 10.7460 10.7460 11.0580 11.0580 11.0817 11.0817 11.7685 11.7685 11.7918 11.7918 13.3052 13.3052 13.4046 13.4046 k = 0.2083 0.3608 0.3362 ( 2514 PWs) bands (ev): -0.8632 -0.8632 -0.8606 -0.8606 5.3598 5.3598 5.3856 5.3856 7.1858 7.1858 7.3192 7.3192 8.3856 8.3856 8.4692 8.4692 10.2322 10.2322 10.2532 10.2532 10.7081 10.7081 10.7210 10.7210 11.0966 11.0966 11.1236 11.1236 11.7859 11.7859 11.8094 11.8094 13.2458 13.2458 13.3461 13.3461 k = 0.2024 0.3505 0.3362 ( 2514 PWs) bands (ev): -0.9086 -0.9086 -0.9063 -0.9063 5.4173 5.4173 5.4420 5.4420 7.2620 7.2620 7.3933 7.3933 8.3870 8.3870 8.4686 8.4686 10.2272 10.2272 10.2501 10.2501 10.6829 10.6829 10.6967 10.6967 11.1370 11.1370 11.1676 11.1676 11.8021 11.8021 11.8260 11.8260 13.1886 13.1886 13.2902 13.2902 k = 0.1964 0.3402 0.3362 ( 2508 PWs) bands (ev): -0.9547 -0.9547 -0.9526 -0.9526 5.4785 5.4785 5.5024 5.5024 7.3365 7.3365 7.4654 7.4654 8.3884 8.3884 8.4678 8.4678 10.2230 10.2230 10.2480 10.2480 10.6585 10.6585 10.6733 10.6733 11.1791 11.1791 11.2138 11.2138 11.8170 11.8170 11.8414 11.8414 13.1341 13.1341 13.2373 13.2373 k = 0.1905 0.3299 0.3362 ( 2506 PWs) bands (ev): -1.0012 -1.0012 -0.9992 -0.9992 5.5433 5.5433 5.5664 5.5664 7.4090 7.4090 7.5351 7.5351 8.3900 8.3900 8.4668 8.4668 10.2197 10.2197 10.2468 10.2468 10.6349 10.6349 10.6508 10.6508 11.2226 11.2226 11.2620 11.2620 11.8301 11.8301 11.8554 11.8554 13.0830 13.0830 13.1879 13.1879 k = 0.1845 0.3196 0.3362 ( 2510 PWs) bands (ev): -1.0479 -1.0479 -1.0461 -1.0461 5.6113 5.6113 5.6336 5.6336 7.4792 7.4792 7.6021 7.6021 8.3916 8.3916 8.4656 8.4656 10.2173 10.2173 10.2465 10.2465 10.6124 10.6124 10.6295 10.6295 11.2673 11.2673 11.3120 11.3120 11.8415 11.8415 11.8678 11.8678 13.0357 13.0357 13.1427 13.1427 k = 0.1786 0.3093 0.3362 ( 2518 PWs) bands (ev): -1.0947 -1.0947 -1.0931 -1.0931 5.6822 5.6822 5.7037 5.7037 7.5469 7.5469 7.6662 7.6662 8.3933 8.3933 8.4642 8.4642 10.2158 10.2158 10.2471 10.2471 10.5910 10.5910 10.6094 10.6094 11.3129 11.3129 11.3637 11.3637 11.8507 11.8507 11.8787 11.8787 12.9929 12.9929 13.1022 13.1022 k = 0.1726 0.2990 0.3362 ( 2510 PWs) bands (ev): -1.1413 -1.1413 -1.1399 -1.1399 5.7557 5.7557 5.7765 5.7765 7.6120 7.6120 7.7271 7.7271 8.3953 8.3953 8.4626 8.4626 10.2153 10.2153 10.2487 10.2487 10.5709 10.5709 10.5906 10.5906 11.3591 11.3591 11.4168 11.4168 11.8578 11.8578 11.8881 11.8881 12.9554 12.9554 13.0670 13.0670 k = 0.1667 0.2887 0.3362 ( 2506 PWs) bands (ev): -1.1876 -1.1876 -1.1864 -1.1864 5.8316 5.8316 5.8516 5.8516 7.6742 7.6742 7.7846 7.7846 8.3976 8.3976 8.4610 8.4610 10.2156 10.2156 10.2511 10.2511 10.5522 10.5522 10.5733 10.5733 11.4050 11.4050 11.4705 11.4705 11.8629 11.8629 11.8963 11.8963 12.9235 12.9235 13.0375 13.0375 k = 0.1607 0.2784 0.3362 ( 2510 PWs) bands (ev): -1.2336 -1.2336 -1.2324 -1.2324 5.9094 5.9094 5.9285 5.9285 7.7334 7.7334 7.8384 7.8384 8.4002 8.4002 8.4593 8.4593 10.2169 10.2169 10.2542 10.2542 10.5349 10.5349 10.5572 10.5572 11.4495 11.4495 11.5235 11.5235 11.8670 11.8670 11.9041 11.9041 12.8980 12.8980 13.0141 13.0141 k = 0.1548 0.2681 0.3362 ( 2504 PWs) bands (ev): -1.2789 -1.2789 -1.2779 -1.2779 5.9888 5.9888 6.0072 6.0072 7.7895 7.7895 7.8885 7.8885 8.4033 8.4033 8.4577 8.4577 10.2191 10.2191 10.2581 10.2581 10.5190 10.5190 10.5425 10.5425 11.4911 11.4911 11.5735 11.5735 11.8721 11.8721 11.9129 11.9129 12.8793 12.8793 12.9973 12.9973 k = 0.1488 0.2577 0.3362 ( 2508 PWs) bands (ev): -1.3234 -1.3234 -1.3226 -1.3226 6.0695 6.0695 6.0870 6.0870 7.8422 7.8422 7.9346 7.9346 8.4069 8.4069 8.4561 8.4561 10.2222 10.2222 10.2627 10.2627 10.5045 10.5045 10.5292 10.5292 11.5272 11.5272 11.6161 11.6161 11.8820 11.8820 11.9250 11.9250 12.8674 12.8674 12.9870 12.9870 k = 0.1429 0.2474 0.3362 ( 2508 PWs) bands (ev): -1.3672 -1.3672 -1.3664 -1.3664 6.1511 6.1511 6.1677 6.1677 7.8915 7.8915 7.9767 7.9767 8.4111 8.4111 8.4548 8.4548 10.2261 10.2261 10.2679 10.2679 10.4914 10.4914 10.5172 10.5172 11.5551 11.5551 11.6456 11.6456 11.9030 11.9030 11.9432 11.9432 12.8626 12.8626 12.9833 12.9833 k = 0.1369 0.2371 0.3362 ( 2508 PWs) bands (ev): -1.4099 -1.4099 -1.4092 -1.4092 6.2332 6.2332 6.2490 6.2490 7.9374 7.9374 8.0147 8.0147 8.4160 8.4160 8.4539 8.4539 10.2310 10.2310 10.2738 10.2738 10.4797 10.4797 10.5065 10.5065 11.5723 11.5723 11.6572 11.6572 11.9393 11.9393 11.9702 11.9702 12.8646 12.8646 12.9859 12.9859 k = 0.1310 0.2268 0.3362 ( 2504 PWs) bands (ev): -1.4515 -1.4515 -1.4509 -1.4509 6.3156 6.3156 6.3304 6.3304 7.9797 7.9797 8.0487 8.0487 8.4217 8.4217 8.4535 8.4535 10.2368 10.2368 10.2802 10.2802 10.4693 10.4693 10.4969 10.4969 11.5776 11.5776 11.6522 11.6522 11.9904 11.9904 12.0074 12.0074 12.8731 12.8731 12.9944 12.9944 k = 0.1250 0.2165 0.3362 ( 2506 PWs) bands (ev): -1.4919 -1.4919 -1.4914 -1.4914 6.3977 6.3977 6.4116 6.4116 8.0185 8.0185 8.0789 8.0789 8.4282 8.4282 8.4536 8.4536 10.2434 10.2434 10.2871 10.2871 10.4602 10.4602 10.4885 10.4885 11.5717 11.5717 11.6349 11.6349 12.0521 12.0521 12.0546 12.0546 12.8875 12.8875 13.0083 13.0083 k = 0.1190 0.2062 0.3362 ( 2514 PWs) bands (ev): -1.5311 -1.5311 -1.5306 -1.5306 6.4792 6.4792 6.4921 6.4921 8.0538 8.0538 8.1053 8.1053 8.4353 8.4353 8.4545 8.4545 10.2506 10.2506 10.2944 10.2944 10.4523 10.4523 10.4810 10.4810 11.5565 11.5565 11.6093 11.6093 12.1100 12.1100 12.1206 12.1206 12.9073 12.9073 13.0271 13.0271 k = 0.1131 0.1959 0.3362 ( 2506 PWs) bands (ev): -1.5688 -1.5688 -1.5684 -1.5684 6.5598 6.5598 6.5715 6.5715 8.0857 8.0857 8.1285 8.1285 8.4431 8.4431 8.4562 8.4562 10.2588 10.2588 10.3022 10.3022 10.4455 10.4455 10.4745 10.4745 11.5342 11.5342 11.5782 11.5782 12.1721 12.1721 12.1937 12.1937 12.9319 12.9319 13.0500 13.0500 k = 0.1071 0.1856 0.3362 ( 2510 PWs) bands (ev): -1.6050 -1.6050 -1.6047 -1.6047 6.6389 6.6389 6.6495 6.6495 8.1143 8.1143 8.1486 8.1486 8.4514 8.4514 8.4588 8.4588 10.2674 10.2674 10.3103 10.3103 10.4396 10.4396 10.4687 10.4687 11.5067 11.5067 11.5434 11.5434 12.2392 12.2392 12.2698 12.2698 12.9606 12.9606 13.0764 13.0764 k = 0.1012 0.1753 0.3362 ( 2514 PWs) bands (ev): -1.6397 -1.6397 -1.6394 -1.6394 6.7161 6.7161 6.7257 6.7257 8.1397 8.1397 8.1663 8.1663 8.4600 8.4600 8.4624 8.4624 10.2767 10.2767 10.3185 10.3185 10.4346 10.4346 10.4636 10.4636 11.4755 11.4755 11.5061 11.5061 12.3101 12.3101 12.3479 12.3479 12.9929 12.9929 13.1056 13.1056 k = 0.0952 0.1650 0.3362 ( 2510 PWs) bands (ev): -1.6727 -1.6727 -1.6725 -1.6725 6.7910 6.7910 6.7995 6.7995 8.1623 8.1623 8.1819 8.1819 8.4671 8.4671 8.4688 8.4688 10.2863 10.2863 10.3270 10.3270 10.4304 10.4304 10.4591 10.4591 11.4419 11.4419 11.4674 11.4674 12.3839 12.3839 12.4272 12.4272 13.0281 13.0281 13.1371 13.1371 k = 0.0893 0.1546 0.3362 ( 2518 PWs) bands (ev): -1.7041 -1.7041 -1.7039 -1.7039 6.8632 6.8632 6.8705 6.8705 8.1822 8.1822 8.1958 8.1958 8.4726 8.4726 8.4775 8.4775 10.2963 10.2963 10.3354 10.3354 10.4267 10.4267 10.4550 10.4550 11.4066 11.4066 11.4278 11.4278 12.4597 12.4597 12.5070 12.5070 13.0658 13.0658 13.1702 13.1702 k = 0.0833 0.1443 0.3362 ( 2518 PWs) bands (ev): -1.7337 -1.7337 -1.7335 -1.7335 6.9322 6.9322 6.9385 6.9385 8.1999 8.1999 8.2086 8.2086 8.4789 8.4789 8.4861 8.4861 10.3066 10.3066 10.3439 10.3439 10.4237 10.4237 10.4513 10.4513 11.3706 11.3706 11.3881 11.3881 12.5370 12.5370 12.5866 12.5866 13.1055 13.1055 13.2044 13.2044 k = 0.0774 0.1340 0.3362 ( 2518 PWs) bands (ev): -1.7614 -1.7614 -1.7613 -1.7613 6.9976 6.9976 7.0029 7.0029 8.2157 8.2157 8.2205 8.2205 8.4860 8.4860 8.4945 8.4945 10.3170 10.3170 10.3523 10.3523 10.4211 10.4211 10.4479 10.4479 11.3345 11.3345 11.3488 11.3488 12.6149 12.6149 12.6653 12.6653 13.1469 13.1469 13.2394 13.2394 k = 0.0714 0.1237 0.3362 ( 2522 PWs) bands (ev): -1.7873 -1.7873 -1.7873 -1.7873 7.0590 7.0590 7.0633 7.0633 8.2298 8.2298 8.2317 8.2317 8.4936 8.4936 8.5026 8.5026 10.3273 10.3273 10.3604 10.3604 10.4189 10.4189 10.4446 10.4446 11.2988 11.2988 11.3103 11.3103 12.6926 12.6926 12.7423 12.7423 13.1896 13.1896 13.2746 13.2746 k = 0.0655 0.1134 0.3362 ( 2522 PWs) bands (ev): -1.8113 -1.8113 -1.8113 -1.8113 7.1161 7.1161 7.1195 7.1195 8.2426 8.2426 8.2426 8.2426 8.5015 8.5015 8.5103 8.5103 10.3376 10.3376 10.3682 10.3682 10.4171 10.4171 10.4415 10.4415 11.2640 11.2640 11.2731 11.2731 12.7693 12.7693 12.8167 12.8167 13.2333 13.2333 13.3098 13.3098 k = 0.0595 0.1031 0.3362 ( 2530 PWs) bands (ev): -1.8334 -1.8334 -1.8333 -1.8333 7.1685 7.1685 7.1712 7.1712 8.2532 8.2532 8.2543 8.2543 8.5096 8.5096 8.5176 8.5176 10.3475 10.3475 10.3755 10.3755 10.4155 10.4155 10.4385 10.4385 11.2306 11.2306 11.2377 11.2377 12.8439 12.8439 12.8875 12.8875 13.2780 13.2780 13.3449 13.3449 k = 0.0536 0.0928 0.3362 ( 2528 PWs) bands (ev): -1.8534 -1.8534 -1.8534 -1.8534 7.2161 7.2161 7.2181 7.2181 8.2635 8.2635 8.2652 8.2652 8.5178 8.5178 8.5246 8.5246 10.3571 10.3571 10.3823 10.3823 10.4142 10.4142 10.4355 10.4355 11.1991 11.1991 11.2044 11.2044 12.9155 12.9155 12.9537 12.9537 13.3234 13.3234 13.3798 13.3798 k = 0.0476 0.0825 0.3362 ( 2528 PWs) bands (ev): -1.8714 -1.8714 -1.8714 -1.8714 7.2586 7.2586 7.2600 7.2600 8.2734 8.2734 8.2752 8.2752 8.5257 8.5257 8.5312 8.5312 10.3662 10.3662 10.3884 10.3884 10.4132 10.4132 10.4325 10.4325 11.1697 11.1697 11.1735 11.1735 12.9826 12.9826 13.0143 13.0143 13.3691 13.3691 13.4145 13.4145 k = 0.0417 0.0722 0.3362 ( 2528 PWs) bands (ev): -1.8874 -1.8874 -1.8874 -1.8874 7.2959 7.2959 7.2969 7.2969 8.2828 8.2828 8.2844 8.2844 8.5333 8.5333 8.5375 8.5375 10.3747 10.3747 10.3938 10.3938 10.4125 10.4125 10.4295 10.4295 11.1428 11.1428 11.1455 11.1455 13.0438 13.0438 13.0683 13.0683 13.4146 13.4146 13.4489 13.4489 k = 0.0357 0.0619 0.3362 ( 2520 PWs) bands (ev): -1.9013 -1.9013 -1.9013 -1.9013 7.3281 7.3281 7.3287 7.3287 8.2916 8.2916 8.2928 8.2928 8.5404 8.5404 8.5433 8.5433 10.3826 10.3826 10.3983 10.3983 10.4122 10.4122 10.4265 10.4265 11.1188 11.1188 11.1206 11.1206 13.0980 13.0980 13.1153 13.1153 13.4588 13.4588 13.4827 13.4827 k = 0.0298 0.0515 0.3362 ( 2520 PWs) bands (ev): -1.9131 -1.9131 -1.9131 -1.9131 7.3550 7.3550 7.3554 7.3554 8.2994 8.2994 8.3002 8.3002 8.5468 8.5468 8.5486 8.5486 10.3896 10.3896 10.4018 10.4018 10.4122 10.4122 10.4236 10.4236 11.0980 11.0980 11.0990 11.0990 13.1439 13.1439 13.1549 13.1549 13.5004 13.5004 13.5154 13.5154 k = 0.0238 0.0412 0.3362 ( 2516 PWs) bands (ev): -1.9227 -1.9227 -1.9227 -1.9227 7.3769 7.3769 7.3770 7.3770 8.3061 8.3061 8.3066 8.3066 8.5522 8.5522 8.5533 8.5533 10.3958 10.3958 10.4044 10.4044 10.4126 10.4126 10.4207 10.4207 11.0805 11.0805 11.0811 11.0811 13.1811 13.1811 13.1871 13.1871 13.5378 13.5378 13.5459 13.5459 k = 0.0179 0.0309 0.3362 ( 2512 PWs) bands (ev): -1.9303 -1.9303 -1.9303 -1.9303 7.3937 7.3937 7.3938 7.3938 8.3115 8.3115 8.3117 8.3117 8.5567 8.5567 8.5571 8.5571 10.4011 10.4011 10.4063 10.4063 10.4131 10.4131 10.4181 10.4181 11.0667 11.0667 11.0670 11.0670 13.2094 13.2094 13.2120 13.2120 13.5690 13.5690 13.5726 13.5726 k = 0.0119 0.0206 0.3362 ( 2504 PWs) bands (ev): -1.9357 -1.9357 -1.9357 -1.9357 7.4057 7.4057 7.4057 7.4057 8.3154 8.3154 8.3155 8.3155 8.5600 8.5600 8.5601 8.5601 10.4055 10.4055 10.4078 10.4078 10.4133 10.4133 10.4156 10.4156 11.0567 11.0567 11.0568 11.0568 13.2291 13.2291 13.2299 13.2299 13.5926 13.5926 13.5937 13.5937 k = 0.0060 0.0103 0.3362 ( 2504 PWs) bands (ev): -1.9389 -1.9389 -1.9389 -1.9389 7.4128 7.4128 7.4128 7.4128 8.3178 8.3178 8.3178 8.3178 8.5620 8.5620 8.5620 8.5620 10.4087 10.4087 10.4093 10.4093 10.4128 10.4128 10.4134 10.4134 11.0506 11.0506 11.0507 11.0507 13.2405 13.2405 13.2406 13.2406 13.6071 13.6071 13.6073 13.6073 k = 0.0000 0.0000 0.3362 ( 2496 PWs) bands (ev): -1.9400 -1.9400 -1.9400 -1.9400 7.4152 7.4152 7.4152 7.4152 8.3187 8.3187 8.3187 8.3187 8.5626 8.5626 8.5626 8.5626 10.4105 10.4105 10.4105 10.4105 10.4120 10.4120 10.4120 10.4120 11.0486 11.0486 11.0486 11.0486 13.2443 13.2443 13.2443 13.2443 13.6120 13.6120 13.6120 13.6120 k = 0.5000 0.2887 0.3362 ( 2520 PWs) bands (ev): -0.5403 -0.5403 -0.5403 -0.5403 4.4762 4.4762 4.4762 4.4762 7.8579 7.8579 7.8579 7.8579 8.2922 8.2922 8.2922 8.2922 10.1466 10.1466 10.1466 10.1466 10.8821 10.8821 10.8821 10.8821 10.9497 10.9497 10.9497 10.9497 12.0793 12.0793 12.0793 12.0793 13.2059 13.2059 13.2059 13.2059 k = 0.5000 0.2887 0.3242 ( 2522 PWs) bands (ev): -0.5556 -0.5556 -0.5254 -0.5254 4.4398 4.4398 4.5168 4.5168 7.8528 7.8528 7.8608 7.8608 8.2649 8.2649 8.3180 8.3180 10.0934 10.0934 10.1983 10.1983 10.8714 10.8714 10.8920 10.8920 10.9396 10.9396 10.9605 10.9605 12.0043 12.0043 12.1573 12.1573 13.1328 13.1328 13.2787 13.2787 k = 0.5000 0.2887 0.3122 ( 2518 PWs) bands (ev): -0.5712 -0.5712 -0.5111 -0.5111 4.4074 4.4074 4.5614 4.5614 7.8453 7.8453 7.8616 7.8616 8.2370 8.2370 8.3415 8.3415 10.0391 10.0391 10.2486 10.2486 10.8603 10.8603 10.9008 10.9008 10.9304 10.9304 10.9716 10.9716 11.9323 11.9323 12.2380 12.2380 13.0601 13.0601 13.3500 13.3500 k = 0.5000 0.2887 0.3002 ( 2514 PWs) bands (ev): -0.5871 -0.5871 -0.4972 -0.4972 4.3792 4.3792 4.6100 4.6100 7.8350 7.8350 7.8603 7.8603 8.2096 8.2096 8.3620 8.3620 9.9839 9.9839 10.2971 10.2971 10.8490 10.8490 10.9063 10.9063 10.9242 10.9242 10.9832 10.9832 11.8633 11.8633 12.3215 12.3215 12.9884 12.9884 13.4185 13.4185 k = 0.5000 0.2887 0.2882 ( 2510 PWs) bands (ev): -0.6032 -0.6032 -0.4840 -0.4840 4.3550 4.3550 4.6625 4.6625 7.8212 7.8212 7.8570 7.8570 8.1837 8.1837 8.3789 8.3789 9.9281 9.9281 10.3435 10.3435 10.8375 10.8375 10.9038 10.9038 10.9256 10.9256 10.9950 10.9950 11.7976 11.7976 12.4075 12.4075 12.9183 12.9183 13.4819 13.4819 k = 0.5000 0.2887 0.2762 ( 2510 PWs) bands (ev): -0.6194 -0.6194 -0.4714 -0.4714 4.3350 4.3350 4.7189 4.7189 7.8030 7.8030 7.8521 7.8521 8.1606 8.1606 8.3916 8.3916 9.8718 9.8718 10.3877 10.3877 10.8261 10.8261 10.8964 10.8964 10.9313 10.9313 11.0071 11.0071 11.7350 11.7350 12.4959 12.4959 12.8503 12.8503 13.5372 13.5372 k = 0.5000 0.2887 0.2642 ( 2510 PWs) bands (ev): -0.6357 -0.6357 -0.4595 -0.4595 4.3189 4.3189 4.7790 4.7790 7.7796 7.7796 7.8459 7.8459 8.1409 8.1409 8.3997 8.3997 9.8154 9.8154 10.4296 10.4296 10.8149 10.8149 10.8880 10.8880 10.9372 10.9372 11.0192 11.0192 11.6757 11.6757 12.5859 12.5859 12.7853 12.7853 13.5803 13.5803 k = 0.5000 0.2887 0.2522 ( 2508 PWs) bands (ev): -0.6519 -0.6519 -0.4484 -0.4484 4.3067 4.3067 4.8426 4.8426 7.7504 7.7504 7.8389 7.8389 8.1250 8.1250 8.4028 8.4028 9.7591 9.7591 10.4688 10.4688 10.8041 10.8041 10.8796 10.8796 10.9426 10.9426 11.0316 11.0316 11.6199 11.6199 12.6695 12.6695 12.7314 12.7314 13.6062 13.6062 k = 0.5000 0.2887 0.2402 ( 2502 PWs) bands (ev): -0.6679 -0.6679 -0.4379 -0.4379 4.2984 4.2984 4.9098 4.9098 7.7157 7.7157 7.8314 7.8314 8.1129 8.1129 8.4006 8.4006 9.7032 9.7032 10.5053 10.5053 10.7938 10.7938 10.8713 10.8713 10.9469 10.9469 11.0438 11.0438 11.5677 11.5677 12.6512 12.6512 12.7843 12.7843 13.6110 13.6110 k = 0.5000 0.2887 0.2282 ( 2498 PWs) bands (ev): -0.6838 -0.6838 -0.4282 -0.4282 4.2938 4.2938 4.9803 4.9803 7.6761 7.6761 7.8236 7.8236 8.1039 8.1039 8.3930 8.3930 9.6480 9.6480 10.5387 10.5387 10.7842 10.7842 10.8632 10.8632 10.9500 10.9500 11.0559 11.0559 11.5192 11.5192 12.5953 12.5953 12.8795 12.8795 13.5948 13.5948 k = 0.5000 0.2887 0.2161 ( 2498 PWs) bands (ev): -0.6993 -0.6993 -0.4193 -0.4193 4.2926 4.2926 5.0540 5.0540 7.6325 7.6325 7.8155 7.8155 8.0974 8.0974 8.3797 8.3797 9.5938 9.5938 10.5688 10.5688 10.7756 10.7756 10.8553 10.8553 10.9517 10.9517 11.0677 11.0677 11.4745 11.4745 12.5403 12.5403 12.9782 12.9782 13.5623 13.5623 k = 0.5000 0.2887 0.2041 ( 2498 PWs) bands (ev): -0.7145 -0.7145 -0.4111 -0.4111 4.2948 4.2948 5.1306 5.1306 7.5856 7.5856 7.8072 7.8072 8.0924 8.0924 8.3608 8.3608 9.5408 9.5408 10.5952 10.5952 10.7685 10.7685 10.8477 10.8477 10.9519 10.9519 11.0792 11.0792 11.4339 11.4339 12.4878 12.4878 13.0780 13.0780 13.5207 13.5207 k = 0.5000 0.2887 0.1921 ( 2504 PWs) bands (ev): -0.7292 -0.7292 -0.4036 -0.4036 4.3000 4.3000 5.2100 5.2100 7.5365 7.5365 7.7986 7.7986 8.0882 8.0882 8.3366 8.3366 9.4894 9.4894 10.6174 10.6174 10.7632 10.7632 10.8404 10.8404 10.9505 10.9505 11.0902 11.0902 11.3974 11.3974 12.4381 12.4381 13.1765 13.1765 13.4779 13.4779 k = 0.5000 0.2887 0.1801 ( 2508 PWs) bands (ev): -0.7435 -0.7435 -0.3969 -0.3969 4.3080 4.3080 5.2920 5.2920 7.4860 7.4860 7.7896 7.7896 8.0838 8.0838 8.3079 8.3079 9.4397 9.4397 10.6348 10.6348 10.7605 10.7605 10.8334 10.8334 10.9473 10.9473 11.1008 11.1008 11.3650 11.3650 12.3915 12.3915 13.2651 13.2651 13.4466 13.4466 k = 0.5000 0.2887 0.1681 ( 2512 PWs) bands (ev): -0.7571 -0.7571 -0.3909 -0.3909 4.3186 4.3186 5.3763 5.3763 7.4346 7.4346 7.7801 7.7801 8.0778 8.0778 8.2758 8.2758 9.3921 9.3921 10.6469 10.6469 10.7610 10.7610 10.8267 10.8267 10.9424 10.9424 11.1109 11.1109 11.3370 11.3370 12.3480 12.3480 13.3088 13.3088 13.4639 13.4639 k = 0.5000 0.2887 0.1561 ( 2518 PWs) bands (ev): -0.7701 -0.7701 -0.3855 -0.3855 4.3313 4.3313 5.4627 5.4627 7.3833 7.3833 7.7696 7.7696 8.0685 8.0685 8.2424 8.2424 9.3468 9.3468 10.6540 10.6540 10.7648 10.7648 10.8203 10.8203 10.9358 10.9358 11.1203 11.1203 11.3132 11.3132 12.3076 12.3076 13.2941 13.2941 13.5445 13.5445 k = 0.5000 0.2887 0.1441 ( 2518 PWs) bands (ev): -0.7823 -0.7823 -0.3807 -0.3807 4.3459 4.3459 5.5507 5.5507 7.3325 7.3325 7.7578 7.7578 8.0529 8.0529 8.2114 8.2114 9.3041 9.3041 10.6567 10.6567 10.7710 10.7710 10.8143 10.8143 10.9278 10.9278 11.1292 11.1292 11.2934 11.2934 12.2703 12.2703 13.2641 13.2641 13.6459 13.6459 k = 0.5000 0.2887 0.1321 ( 2522 PWs) bands (ev): -0.7938 -0.7938 -0.3765 -0.3765 4.3619 4.3619 5.6400 5.6400 7.2831 7.2831 7.7438 7.7438 8.0283 8.0283 8.1867 8.1867 9.2640 9.2640 10.6564 10.6564 10.7787 10.7787 10.8086 10.8086 10.9185 10.9185 11.1373 11.1373 11.2773 11.2773 12.2361 12.2361 13.2340 13.2340 13.7528 13.7528 k = 0.5000 0.2887 0.1201 ( 2520 PWs) bands (ev): -0.8045 -0.8045 -0.3729 -0.3729 4.3789 4.3789 5.7300 5.7300 7.2356 7.2356 7.7262 7.7262 7.9947 7.9947 8.1700 8.1700 9.2269 9.2269 10.6542 10.6542 10.7868 10.7868 10.8033 10.8033 10.9086 10.9086 11.1448 11.1448 11.2644 11.2644 12.2050 12.2050 13.2070 13.2070 13.8613 13.8613 k = 0.5000 0.2887 0.1081 ( 2502 PWs) bands (ev): -0.8143 -0.8143 -0.3698 -0.3698 4.3964 4.3964 5.8203 5.8203 7.1909 7.1909 7.7030 7.7030 7.9560 7.9560 8.1601 8.1601 9.1929 9.1929 10.6512 10.6512 10.7946 10.7946 10.7985 10.7985 10.8983 10.8983 11.1517 11.1517 11.2547 11.2547 12.1771 12.1771 13.1838 13.1838 13.9697 13.9697 k = 0.5000 0.2887 0.0961 ( 2510 PWs) bands (ev): -0.8232 -0.8232 -0.3671 -0.3671 4.4140 4.4140 5.9099 5.9099 7.1496 7.1496 7.6713 7.6713 7.9181 7.9181 8.1546 8.1546 9.1621 9.1621 10.6477 10.6477 10.7936 10.7936 10.8017 10.8017 10.8881 10.8881 11.1576 11.1576 11.2470 11.2470 12.1521 12.1521 13.1644 13.1644 14.0766 14.0766 k = 0.5000 0.2887 0.0841 ( 2518 PWs) bands (ev): -0.8311 -0.8311 -0.3649 -0.3649 4.4311 4.4311 5.9980 5.9980 7.1127 7.1127 7.6295 7.6295 7.8857 7.8857 8.1516 8.1516 9.1346 9.1346 10.6441 10.6441 10.7893 10.7893 10.8078 10.8078 10.8786 10.8786 11.1628 11.1628 11.2414 11.2414 12.1300 12.1300 13.1485 13.1485 14.1807 14.1807 k = 0.5000 0.2887 0.0720 ( 2516 PWs) bands (ev): -0.8380 -0.8380 -0.3630 -0.3630 4.4473 4.4473 6.0830 6.0830 7.0811 7.0811 7.5777 7.5777 7.8609 7.8609 8.1500 8.1500 9.1106 9.1106 10.6407 10.6407 10.7855 10.7855 10.8127 10.8127 10.8701 10.8701 11.1674 11.1674 11.2372 11.2372 12.1111 12.1111 13.1357 13.1357 14.2802 14.2802 k = 0.5000 0.2887 0.0600 ( 2508 PWs) bands (ev): -0.8439 -0.8439 -0.3615 -0.3615 4.4620 4.4620 6.1634 6.1634 7.0557 7.0557 7.5188 7.5188 7.8431 7.8431 8.1493 8.1493 9.0902 9.0902 10.6378 10.6378 10.7822 10.7822 10.8167 10.8167 10.8629 10.8629 11.1710 11.1710 11.2345 11.2345 12.0952 12.0952 13.1258 13.1258 14.3730 14.3730 k = 0.5000 0.2887 0.0480 ( 2508 PWs) bands (ev): -0.8488 -0.8488 -0.3603 -0.3603 4.4748 4.4748 6.2365 6.2365 7.0376 7.0376 7.4568 7.4568 7.8307 7.8307 8.1491 8.1491 9.0733 9.0733 10.6352 10.6352 10.7793 10.7793 10.8194 10.8194 10.8573 10.8573 11.1740 11.1740 11.2326 11.2326 12.0822 12.0822 13.1183 13.1183 14.4563 14.4563 k = 0.5000 0.2887 0.0360 ( 2512 PWs) bands (ev): -0.8526 -0.8526 -0.3594 -0.3594 4.4852 4.4852 6.2993 6.2993 7.0273 7.0273 7.3966 7.3966 7.8223 7.8223 8.1490 8.1490 9.0601 9.0601 10.6331 10.6331 10.7770 10.7770 10.8209 10.8209 10.8532 10.8532 11.1762 11.1762 11.2313 11.2313 12.0721 12.0721 13.1128 13.1128 14.5270 14.5270 k = 0.5000 0.2887 0.0240 ( 2506 PWs) bands (ev): -0.8554 -0.8554 -0.3588 -0.3588 4.4930 4.4930 6.3482 6.3482 7.0245 7.0245 7.3442 7.3442 7.8169 7.8169 8.1491 8.1491 9.0507 9.0507 10.6316 10.6316 10.7752 10.7752 10.8216 10.8216 10.8507 10.8507 11.1778 11.1778 11.2306 11.2306 12.0649 12.0649 13.1091 13.1091 14.5813 14.5813 k = 0.5000 0.2887 0.0120 ( 2506 PWs) bands (ev): -0.8570 -0.8570 -0.3584 -0.3584 4.4977 4.4977 6.3794 6.3794 7.0264 7.0264 7.3068 7.3068 7.8139 7.8139 8.1491 8.1491 9.0451 9.0451 10.6307 10.6307 10.7743 10.7743 10.8217 10.8217 10.8494 10.8494 11.1787 11.1787 11.2302 11.2302 12.0606 12.0606 13.1070 13.1070 14.6157 14.6157 k = 0.5000 0.2887-0.0000 ( 2506 PWs) bands (ev): -0.8576 -0.8576 -0.3583 -0.3583 4.4993 4.4993 6.3901 6.3901 7.0280 7.0280 7.2929 7.2929 7.8129 7.8129 8.1492 8.1492 9.0432 9.0432 10.6304 10.6304 10.7739 10.7739 10.8217 10.8217 10.8490 10.8490 11.1790 11.1790 11.2301 11.2301 12.0592 12.0592 13.1063 13.1063 14.6276 14.6276 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -0.3970 -0.3970 -0.3934 -0.3934 4.5863 4.5863 5.9783 5.9783 6.3326 6.3326 7.3337 7.3337 7.4452 7.4452 7.8270 7.8270 9.9830 9.9830 10.6926 10.6926 10.8160 10.8160 10.8496 10.8496 11.0013 11.0013 11.0537 11.0537 11.6940 11.6940 11.7848 11.7848 12.4238 12.4238 12.4425 12.4425 k = 0.3333 0.5774 0.0120 ( 2526 PWs) bands (ev): -0.3969 -0.3969 -0.3932 -0.3932 4.5879 4.5879 5.9743 5.9743 6.3269 6.3269 7.3384 7.3384 7.4496 7.4496 7.8237 7.8237 9.9838 9.9838 10.6921 10.6921 10.8147 10.8147 10.8500 10.8500 11.0024 11.0024 11.0539 11.0539 11.6923 11.6923 11.7829 11.7829 12.4284 12.4284 12.4474 12.4474 k = 0.3333 0.5774 0.0240 ( 2526 PWs) bands (ev): -0.3964 -0.3964 -0.3927 -0.3927 4.5926 4.5926 5.9623 5.9623 6.3103 6.3103 7.3517 7.3517 7.4627 7.4627 7.8141 7.8141 9.9863 9.9863 10.6906 10.6906 10.8107 10.8107 10.8513 10.8513 11.0054 11.0054 11.0544 11.0544 11.6873 11.6873 11.7773 11.7773 12.4419 12.4419 12.4620 12.4620 k = 0.3333 0.5774 0.0360 ( 2526 PWs) bands (ev): -0.3955 -0.3955 -0.3918 -0.3918 4.6003 4.6003 5.9429 5.9429 6.2840 6.2840 7.3714 7.3714 7.4840 7.4840 7.7993 7.7993 9.9903 9.9903 10.6881 10.6881 10.8044 10.8044 10.8532 10.8532 11.0102 11.0102 11.0553 11.0553 11.6793 11.6793 11.7686 11.7686 12.4642 12.4642 12.4858 12.4858 k = 0.3333 0.5774 0.0480 ( 2526 PWs) bands (ev): -0.3943 -0.3943 -0.3906 -0.3906 4.6112 4.6112 5.9170 5.9170 6.2497 6.2497 7.3939 7.3939 7.5125 7.5125 7.7818 7.7818 9.9960 9.9960 10.6846 10.6846 10.7958 10.7958 10.8557 10.8557 11.0166 11.0166 11.0567 11.0567 11.6688 11.6688 11.7571 11.7571 12.4947 12.4947 12.5181 12.5181 k = 0.3333 0.5774 0.0600 ( 2520 PWs) bands (ev): -0.3928 -0.3928 -0.3890 -0.3890 4.6252 4.6252 5.8854 5.8854 6.2091 6.2091 7.4139 7.4139 7.5473 7.5473 7.7655 7.7655 10.0033 10.0033 10.6801 10.6801 10.7854 10.7854 10.8584 10.8584 11.0243 11.0243 11.0586 11.0586 11.6563 11.6563 11.7437 11.7437 12.5327 12.5327 12.5584 12.5584 k = 0.3333 0.5774 0.0720 ( 2520 PWs) bands (ev): -0.3910 -0.3910 -0.3871 -0.3871 4.6422 4.6422 5.8493 5.8493 6.1638 6.1638 7.4242 7.4242 7.5873 7.5873 7.7567 7.7567 10.0121 10.0121 10.6747 10.6747 10.7734 10.7734 10.8608 10.8608 11.0331 11.0331 11.0610 11.0610 11.6423 11.6423 11.7287 11.7287 12.5778 12.5778 12.6059 12.6059 k = 0.3333 0.5774 0.0841 ( 2517 PWs) bands (ev): -0.3890 -0.3890 -0.3849 -0.3849 4.6623 4.6623 5.8097 5.8097 6.1154 6.1154 7.4176 7.4176 7.6314 7.6314 7.7617 7.7617 10.0226 10.0226 10.6682 10.6682 10.7600 10.7600 10.8626 10.8626 11.0428 11.0428 11.0641 11.0641 11.6271 11.6271 11.7127 11.7127 12.6293 12.6293 12.6600 12.6600 k = 0.3333 0.5774 0.0961 ( 2511 PWs) bands (ev): -0.3867 -0.3867 -0.3825 -0.3825 4.6853 4.6853 5.7675 5.7675 6.0649 6.0649 7.3912 7.3912 7.6786 7.6786 7.7829 7.7829 10.0346 10.0346 10.6610 10.6610 10.7458 10.7458 10.8634 10.8634 11.0533 11.0533 11.0679 11.0679 11.6112 11.6112 11.6961 11.6961 12.6869 12.6869 12.7203 12.7203 k = 0.3333 0.5774 0.1081 ( 2511 PWs) bands (ev): -0.3841 -0.3841 -0.3798 -0.3798 4.7114 4.7114 5.7235 5.7235 6.0135 6.0135 7.3476 7.3476 7.7279 7.7279 7.8172 7.8172 10.0480 10.0480 10.6528 10.6528 10.7307 10.7307 10.8628 10.8628 11.0644 11.0644 11.0723 11.0723 11.5948 11.5948 11.6791 11.6791 12.7502 12.7502 12.7863 12.7863 k = 0.3333 0.5774 0.1201 ( 2526 PWs) bands (ev): -0.3814 -0.3814 -0.3770 -0.3770 4.7404 4.7404 5.6786 5.6786 5.9619 5.9619 7.2914 7.2914 7.7786 7.7786 7.8600 7.8600 10.0627 10.0627 10.6437 10.6437 10.7148 10.7148 10.8604 10.8604 11.0759 11.0759 11.0774 11.0774 11.5781 11.5781 11.6619 11.6619 12.8186 12.8186 12.8577 12.8577 k = 0.3333 0.5774 0.1321 ( 2526 PWs) bands (ev): -0.3785 -0.3785 -0.3739 -0.3739 4.7723 4.7723 5.6334 5.6334 5.9108 5.9108 7.2262 7.2262 7.8300 7.8300 7.9077 7.9077 10.0790 10.0790 10.6340 10.6340 10.6985 10.6985 10.8564 10.8564 11.0833 11.0833 11.0881 11.0881 11.5614 11.5614 11.6448 11.6448 12.8920 12.8920 12.9341 12.9341 k = 0.3333 0.5774 0.1441 ( 2517 PWs) bands (ev): -0.3755 -0.3755 -0.3707 -0.3707 4.8070 4.8070 5.5885 5.5885 5.8607 5.8607 7.1546 7.1546 7.8813 7.8813 7.9578 7.9578 10.0966 10.0966 10.6237 10.6237 10.6819 10.6819 10.8505 10.8505 11.0900 11.0900 11.1007 11.1007 11.5447 11.5447 11.6277 11.6277 12.9701 12.9701 13.0154 13.0154 k = 0.3333 0.5774 0.1561 ( 2517 PWs) bands (ev): -0.3724 -0.3724 -0.3675 -0.3675 4.8445 4.8445 5.5443 5.5443 5.8123 5.8123 7.0782 7.0782 7.9319 7.9319 8.0085 8.0085 10.1156 10.1156 10.6129 10.6129 10.6652 10.6652 10.8427 10.8427 11.0975 11.0975 11.1137 11.1137 11.5279 11.5279 11.6106 11.6106 13.0523 13.0523 13.1011 13.1011 k = 0.3333 0.5774 0.1681 ( 2517 PWs) bands (ev): -0.3692 -0.3692 -0.3642 -0.3642 4.8846 4.8846 5.5014 5.5014 5.7658 5.7658 6.9982 6.9982 7.9814 7.9814 8.0589 8.0589 10.1357 10.1357 10.6017 10.6017 10.6486 10.6486 10.8325 10.8325 11.1056 11.1056 11.1271 11.1271 11.5113 11.5113 11.5938 11.5938 13.1383 13.1383 13.1907 13.1907 k = 0.3333 0.5774 0.1801 ( 2514 PWs) bands (ev): -0.3660 -0.3660 -0.3608 -0.3608 4.9272 4.9272 5.4600 5.4600 5.7217 5.7217 6.9157 6.9157 8.0294 8.0294 8.1081 8.1081 10.1572 10.1572 10.5904 10.5904 10.6321 10.6321 10.8202 10.8202 11.1145 11.1145 11.1407 11.1407 11.4949 11.4949 11.5771 11.5771 13.2277 13.2277 13.2840 13.2840 k = 0.3333 0.5774 0.1921 ( 2514 PWs) bands (ev): -0.3629 -0.3629 -0.3575 -0.3575 4.9722 4.9722 5.4206 5.4206 5.6803 5.6803 6.8314 6.8314 8.0753 8.0753 8.1555 8.1555 10.1797 10.1797 10.5791 10.5791 10.6160 10.6160 10.8059 10.8059 11.1240 11.1240 11.1547 11.1547 11.4786 11.4786 11.5605 11.5605 13.3200 13.3200 13.3805 13.3805 k = 0.3333 0.5774 0.2041 ( 2514 PWs) bands (ev): -0.3598 -0.3598 -0.3543 -0.3543 5.0194 5.0194 5.3834 5.3834 5.6422 5.6422 6.7460 6.7460 8.1188 8.1188 8.2005 8.2005 10.2032 10.2032 10.5679 10.5679 10.6004 10.6004 10.7897 10.7897 11.1341 11.1341 11.1690 11.1690 11.4625 11.4625 11.5441 11.5441 13.4144 13.4144 13.4795 13.4795 k = 0.3333 0.5774 0.2161 ( 2514 PWs) bands (ev): -0.3569 -0.3569 -0.3512 -0.3512 5.0682 5.0682 5.3487 5.3487 5.6077 5.6077 6.6599 6.6599 8.1597 8.1597 8.2428 8.2428 10.2276 10.2276 10.5569 10.5569 10.5855 10.5855 10.7715 10.7715 11.1448 11.1448 11.1834 11.1834 11.4467 11.4467 11.5280 11.5280 13.5103 13.5103 13.5802 13.5802 k = 0.3333 0.5774 0.2282 ( 2514 PWs) bands (ev): -0.3541 -0.3541 -0.3482 -0.3482 5.1183 5.1183 5.3166 5.3166 5.5774 5.5774 6.5737 6.5737 8.1975 8.1975 8.2821 8.2821 10.2528 10.2528 10.5464 10.5464 10.5714 10.5714 10.7518 10.7518 11.1560 11.1560 11.1979 11.1979 11.4310 11.4310 11.5120 11.5120 13.6067 13.6067 13.6818 13.6818 k = 0.3333 0.5774 0.2402 ( 2511 PWs) bands (ev): -0.3514 -0.3514 -0.3454 -0.3454 5.1686 5.1686 5.2875 5.2875 5.5523 5.5523 6.4879 6.4879 8.2321 8.2321 8.3180 8.3180 10.2787 10.2787 10.5365 10.5365 10.5583 10.5583 10.7307 10.7307 11.1675 11.1675 11.2125 11.2125 11.4155 11.4155 11.4961 11.4961 13.7023 13.7023 13.7829 13.7829 k = 0.3333 0.5774 0.2522 ( 2514 PWs) bands (ev): -0.3490 -0.3490 -0.3429 -0.3429 5.2177 5.2177 5.2614 5.2614 5.5339 5.5339 6.4030 6.4030 8.2632 8.2632 8.3503 8.3503 10.3052 10.3052 10.5274 10.5274 10.5464 10.5464 10.7082 10.7082 11.1793 11.1793 11.2270 11.2270 11.4003 11.4003 11.4806 11.4806 13.7957 13.7957 13.8822 13.8822 k = 0.3333 0.5774 0.2642 ( 2520 PWs) bands (ev): -0.3469 -0.3469 -0.3406 -0.3406 5.2385 5.2385 5.2627 5.2627 5.5246 5.5246 6.3195 6.3195 8.2905 8.2905 8.3787 8.3787 10.3320 10.3320 10.5190 10.5190 10.5357 10.5357 10.6846 10.6846 11.1914 11.1914 11.2414 11.2414 11.3854 11.3854 11.4654 11.4654 13.8849 13.8849 13.9776 13.9776 k = 0.3333 0.5774 0.2762 ( 2529 PWs) bands (ev): -0.3450 -0.3450 -0.3387 -0.3387 5.2189 5.2189 5.2994 5.2994 5.5283 5.5283 6.2382 6.2382 8.3139 8.3139 8.4030 8.4030 10.3590 10.3590 10.5117 10.5117 10.5265 10.5265 10.6601 10.6601 11.2035 11.2035 11.2554 11.2554 11.3709 11.3709 11.4508 11.4508 13.9678 13.9678 14.0667 14.0667 k = 0.3333 0.5774 0.2882 ( 2529 PWs) bands (ev): -0.3434 -0.3434 -0.3370 -0.3370 5.2028 5.2028 5.3241 5.3241 5.5482 5.5482 6.1599 6.1599 8.3333 8.3333 8.4232 8.4232 10.3857 10.3857 10.5057 10.5057 10.5191 10.5191 10.6352 10.6352 11.2153 11.2153 11.2687 11.2687 11.3572 11.3572 11.4370 11.4370 14.0418 14.0418 14.1468 14.1468 k = 0.3333 0.5774 0.3002 ( 2523 PWs) bands (ev): -0.3422 -0.3422 -0.3357 -0.3357 5.1901 5.1901 5.3368 5.3368 5.5824 5.5824 6.0865 6.0865 8.3486 8.3486 8.4391 8.4391 10.4115 10.4115 10.5009 10.5009 10.5137 10.5137 10.6104 10.6104 11.2266 11.2266 11.2809 11.2809 11.3446 11.3446 11.4244 11.4244 14.1039 14.1039 14.2145 14.2145 k = 0.3333 0.5774 0.3122 ( 2529 PWs) bands (ev): -0.3413 -0.3413 -0.3348 -0.3348 5.1810 5.1810 5.3419 5.3419 5.6236 5.6236 6.0213 6.0213 8.3596 8.3596 8.4505 8.4505 10.4348 10.4348 10.4973 10.4973 10.5106 10.5106 10.5867 10.5867 11.2364 11.2364 11.2912 11.2912 11.3337 11.3337 11.4139 11.4139 14.1511 14.1511 14.2663 14.2663 k = 0.3333 0.5774 0.3242 ( 2523 PWs) bands (ev): -0.3407 -0.3407 -0.3342 -0.3342 5.1756 5.1756 5.3434 5.3434 5.6602 5.6602 5.9718 5.9718 8.3662 8.3662 8.4574 8.4574 10.4524 10.4524 10.4952 10.4952 10.5106 10.5106 10.5671 10.5671 11.2436 11.2436 11.2983 11.2983 11.3261 11.3261 11.4068 11.4068 14.1808 14.1808 14.2990 14.2990 k = 0.3333 0.5774 0.3362 ( 2520 PWs) bands (ev): -0.3406 -0.3406 -0.3340 -0.3340 5.1737 5.1737 5.3437 5.3437 5.6759 5.6759 5.9520 5.9520 8.3684 8.3684 8.4597 8.4597 10.4593 10.4593 10.4945 10.4945 10.5119 10.5119 10.5584 10.5584 11.2463 11.2463 11.3009 11.3009 11.3231 11.3231 11.4042 11.4042 14.1909 14.1909 14.3102 14.3102 Writing output data file FeTe.save init_run : 0.17s CPU 0.33s WALL ( 1 calls) electrons : 70.18s CPU 71.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 70.17s CPU 71.76s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 357 calls) cegterg : 62.41s CPU 63.57s WALL ( 357 calls) Called by sum_band: Called by *egterg: h_psi : 33.90s CPU 34.81s WALL ( 5419 calls) s_psi : 3.13s CPU 3.29s WALL ( 5419 calls) g_psi : 0.14s CPU 0.11s WALL ( 4705 calls) cdiaghg : 24.44s CPU 24.93s WALL ( 5062 calls) cegterg:over : 2.43s CPU 2.37s WALL ( 4705 calls) cegterg:upda : 1.75s CPU 1.57s WALL ( 4705 calls) cegterg:last : 0.86s CPU 0.97s WALL ( 1083 calls) cdiaghg:chol : 1.29s CPU 1.34s WALL ( 5062 calls) cdiaghg:inve : 0.66s CPU 0.77s WALL ( 5062 calls) cdiaghg:para : 1.54s CPU 1.42s WALL ( 10124 calls) Called by h_psi: h_psi:vloc : 27.14s CPU 28.04s WALL ( 5419 calls) h_psi:vnl : 6.68s CPU 6.68s WALL ( 5419 calls) add_vuspsi : 3.88s CPU 3.83s WALL ( 5419 calls) General routines calbec : 2.78s CPU 2.84s WALL ( 5419 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.47s CPU 26.23s WALL ( 568200 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.15s WALL ( 714 calls) Parallel routines fft_scatter : 12.88s CPU 13.38s WALL ( 568223 calls) PWSCF : 1m20.30s CPU 1m30.71s WALL This run was terminated on: 18:13:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=