Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:13 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: ./LiB.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 45 45 13 1162 1162 179 Max 46 46 14 1166 1166 182 Sum 1651 1651 475 41913 41913 6495 bravais-lattice index = 14 lattice parameter (alat) = 7.6175 a.u. unit-cell volume = 296.0935 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.617485 celldm(2)= 1.000000 celldm(3)= 0.773505 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.773505 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.292816 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( -0.3867527 ) 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= 408 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0024510 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0024510 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0024510 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0024510 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0024510 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0024510 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0024510 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0024510 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0024510 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0024510 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0024510 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0024510 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0024510 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0024510 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0024510 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0024510 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0024510 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0024510 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0024510 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0024510 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0024510 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0024510 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0024510 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0024510 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0024510 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0024510 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0024510 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0024510 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0024510 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0024510 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0024510 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0024510 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0024510 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0024510 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0024510 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0024510 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0024510 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0024510 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0024510 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0024510 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0024510 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0024510 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0024510 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0024510 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024510 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024510 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0024510 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0024510 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0024510 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0024510 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0024510 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0024510 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0024510 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0024510 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0024510 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0024510 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0024510 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0024510 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0024510 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0024510 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0024510 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0024510 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0024510 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0024510 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0024510 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0024510 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0024510 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0024510 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0024510 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0024510 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0024510 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024510 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024510 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0024510 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0024510 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0024510 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0024510 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0024510 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0024510 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0024510 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0024510 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0024510 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0024510 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0024510 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0024510 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0024510 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0024510 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0024510 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0024510 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0024510 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0024510 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0024510 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0024510 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0024510 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0024510 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0024510 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0024510 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0024510 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0024510 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0024510 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0024510 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0024510 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0024510 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0024510 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0024510 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0024510 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0024510 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0024510 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0024510 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0024510 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0024510 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0024510 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0024510 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0024510 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0024510 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0024510 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0024510 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0024510 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0024510 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0024510 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0024510 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0024510 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0024510 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0024510 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 128) = ( 0.0000000 0.0000000 0.0126747), wk = 0.0024510 k( 129) = ( 0.0000000 0.0000000 0.0253493), wk = 0.0024510 k( 130) = ( 0.0000000 0.0000000 0.0380240), wk = 0.0024510 k( 131) = ( 0.0000000 0.0000000 0.0506987), wk = 0.0024510 k( 132) = ( 0.0000000 0.0000000 0.0633733), wk = 0.0024510 k( 133) = ( 0.0000000 0.0000000 0.0760480), wk = 0.0024510 k( 134) = ( 0.0000000 0.0000000 0.0887227), wk = 0.0024510 k( 135) = ( 0.0000000 0.0000000 0.1013973), wk = 0.0024510 k( 136) = ( 0.0000000 0.0000000 0.1140720), wk = 0.0024510 k( 137) = ( 0.0000000 0.0000000 0.1267467), wk = 0.0024510 k( 138) = ( 0.0000000 0.0000000 0.1394213), wk = 0.0024510 k( 139) = ( 0.0000000 0.0000000 0.1520960), wk = 0.0024510 k( 140) = ( 0.0000000 0.0000000 0.1647707), wk = 0.0024510 k( 141) = ( 0.0000000 0.0000000 0.1774453), wk = 0.0024510 k( 142) = ( 0.0000000 0.0000000 0.1901200), wk = 0.0024510 k( 143) = ( 0.0000000 0.0000000 0.2027947), wk = 0.0024510 k( 144) = ( 0.0000000 0.0000000 0.2154693), wk = 0.0024510 k( 145) = ( 0.0000000 0.0000000 0.2281440), wk = 0.0024510 k( 146) = ( 0.0000000 0.0000000 0.2408186), wk = 0.0024510 k( 147) = ( 0.0000000 0.0000000 0.2534933), wk = 0.0024510 k( 148) = ( 0.0000000 0.0000000 0.2661680), wk = 0.0024510 k( 149) = ( 0.0000000 0.0000000 0.2788426), wk = 0.0024510 k( 150) = ( 0.0000000 0.0000000 0.2915173), wk = 0.0024510 k( 151) = ( 0.0000000 0.0000000 0.3041920), wk = 0.0024510 k( 152) = ( 0.0000000 0.0000000 0.3168666), wk = 0.0024510 k( 153) = ( 0.0000000 0.0000000 0.3295413), wk = 0.0024510 k( 154) = ( 0.0000000 0.0000000 0.3422160), wk = 0.0024510 k( 155) = ( 0.0000000 0.0000000 0.3548906), wk = 0.0024510 k( 156) = ( 0.0000000 0.0000000 0.3675653), wk = 0.0024510 k( 157) = ( 0.0000000 0.0000000 0.3802400), wk = 0.0024510 k( 158) = ( 0.0000000 0.0000000 0.3929146), wk = 0.0024510 k( 159) = ( 0.0000000 0.0000000 0.4055893), wk = 0.0024510 k( 160) = ( 0.0000000 0.0000000 0.4182640), wk = 0.0024510 k( 161) = ( 0.0000000 0.0000000 0.4309386), wk = 0.0024510 k( 162) = ( 0.0000000 0.0000000 0.4436133), wk = 0.0024510 k( 163) = ( 0.0000000 0.0000000 0.4562880), wk = 0.0024510 k( 164) = ( 0.0000000 0.0000000 0.4689626), wk = 0.0024510 k( 165) = ( 0.0000000 0.0000000 0.4816373), wk = 0.0024510 k( 166) = ( 0.0000000 0.0000000 0.4943120), wk = 0.0024510 k( 167) = ( 0.0000000 0.0000000 0.5069866), wk = 0.0024510 k( 168) = ( 0.0000000 0.0000000 0.5196613), wk = 0.0024510 k( 169) = ( 0.0000000 0.0000000 0.5323360), wk = 0.0024510 k( 170) = ( 0.0000000 0.0000000 0.5450106), wk = 0.0024510 k( 171) = ( 0.0000000 0.0000000 0.5576853), wk = 0.0024510 k( 172) = ( 0.0000000 0.0000000 0.5703600), wk = 0.0024510 k( 173) = ( 0.0000000 0.0000000 0.5830346), wk = 0.0024510 k( 174) = ( 0.0000000 0.0000000 0.5957093), wk = 0.0024510 k( 175) = ( 0.0000000 0.0000000 0.6083840), wk = 0.0024510 k( 176) = ( 0.0000000 0.0000000 0.6210586), wk = 0.0024510 k( 177) = ( 0.0000000 0.0000000 0.6337333), wk = 0.0024510 k( 178) = ( 0.0000000 0.0000000 0.6464080), wk = 0.0024510 k( 179) = ( 0.0000000 0.0000000 0.6464080), wk = 0.0024510 k( 180) = ( 0.0111111 0.0064150 0.6464080), wk = 0.0024510 k( 181) = ( 0.0222222 0.0128300 0.6464080), wk = 0.0024510 k( 182) = ( 0.0333333 0.0192450 0.6464080), wk = 0.0024510 k( 183) = ( 0.0444444 0.0256600 0.6464080), wk = 0.0024510 k( 184) = ( 0.0555556 0.0320750 0.6464080), wk = 0.0024510 k( 185) = ( 0.0666667 0.0384900 0.6464080), wk = 0.0024510 k( 186) = ( 0.0777778 0.0449050 0.6464080), wk = 0.0024510 k( 187) = ( 0.0888889 0.0513200 0.6464080), wk = 0.0024510 k( 188) = ( 0.1000000 0.0577350 0.6464080), wk = 0.0024510 k( 189) = ( 0.1111111 0.0641500 0.6464080), wk = 0.0024510 k( 190) = ( 0.1222222 0.0705650 0.6464080), wk = 0.0024510 k( 191) = ( 0.1333333 0.0769800 0.6464080), wk = 0.0024510 k( 192) = ( 0.1444444 0.0833950 0.6464080), wk = 0.0024510 k( 193) = ( 0.1555556 0.0898100 0.6464080), wk = 0.0024510 k( 194) = ( 0.1666667 0.0962250 0.6464080), wk = 0.0024510 k( 195) = ( 0.1777778 0.1026400 0.6464080), wk = 0.0024510 k( 196) = ( 0.1888889 0.1090551 0.6464080), wk = 0.0024510 k( 197) = ( 0.2000000 0.1154701 0.6464080), wk = 0.0024510 k( 198) = ( 0.2111111 0.1218851 0.6464080), wk = 0.0024510 k( 199) = ( 0.2222222 0.1283001 0.6464080), wk = 0.0024510 k( 200) = ( 0.2333333 0.1347151 0.6464080), wk = 0.0024510 k( 201) = ( 0.2444444 0.1411301 0.6464080), wk = 0.0024510 k( 202) = ( 0.2555556 0.1475451 0.6464080), wk = 0.0024510 k( 203) = ( 0.2666667 0.1539601 0.6464080), wk = 0.0024510 k( 204) = ( 0.2777778 0.1603751 0.6464080), wk = 0.0024510 k( 205) = ( 0.2888889 0.1667901 0.6464080), wk = 0.0024510 k( 206) = ( 0.3000000 0.1732051 0.6464080), wk = 0.0024510 k( 207) = ( 0.3111111 0.1796201 0.6464080), wk = 0.0024510 k( 208) = ( 0.3222222 0.1860351 0.6464080), wk = 0.0024510 k( 209) = ( 0.3333333 0.1924501 0.6464080), wk = 0.0024510 k( 210) = ( 0.3444444 0.1988651 0.6464080), wk = 0.0024510 k( 211) = ( 0.3555556 0.2052801 0.6464080), wk = 0.0024510 k( 212) = ( 0.3666667 0.2116951 0.6464080), wk = 0.0024510 k( 213) = ( 0.3777778 0.2181101 0.6464080), wk = 0.0024510 k( 214) = ( 0.3888889 0.2245251 0.6464080), wk = 0.0024510 k( 215) = ( 0.4000000 0.2309401 0.6464080), wk = 0.0024510 k( 216) = ( 0.4111111 0.2373551 0.6464080), wk = 0.0024510 k( 217) = ( 0.4222222 0.2437701 0.6464080), wk = 0.0024510 k( 218) = ( 0.4333333 0.2501851 0.6464080), wk = 0.0024510 k( 219) = ( 0.4444444 0.2566001 0.6464080), wk = 0.0024510 k( 220) = ( 0.4555556 0.2630151 0.6464080), wk = 0.0024510 k( 221) = ( 0.4666667 0.2694301 0.6464080), wk = 0.0024510 k( 222) = ( 0.4777778 0.2758451 0.6464080), wk = 0.0024510 k( 223) = ( 0.4888889 0.2822601 0.6464080), wk = 0.0024510 k( 224) = ( 0.5000000 0.2886751 0.6464080), wk = 0.0024510 k( 225) = ( 0.5000000 0.2886751 0.6464080), wk = 0.0024510 k( 226) = ( 0.4935897 0.2997780 0.6464080), wk = 0.0024510 k( 227) = ( 0.4871795 0.3108809 0.6464080), wk = 0.0024510 k( 228) = ( 0.4807692 0.3219838 0.6464080), wk = 0.0024510 k( 229) = ( 0.4743590 0.3330867 0.6464080), wk = 0.0024510 k( 230) = ( 0.4679487 0.3441896 0.6464080), wk = 0.0024510 k( 231) = ( 0.4615385 0.3552925 0.6464080), wk = 0.0024510 k( 232) = ( 0.4551282 0.3663954 0.6464080), wk = 0.0024510 k( 233) = ( 0.4487179 0.3774983 0.6464080), wk = 0.0024510 k( 234) = ( 0.4423077 0.3886011 0.6464080), wk = 0.0024510 k( 235) = ( 0.4358974 0.3997040 0.6464080), wk = 0.0024510 k( 236) = ( 0.4294872 0.4108069 0.6464080), wk = 0.0024510 k( 237) = ( 0.4230769 0.4219098 0.6464080), wk = 0.0024510 k( 238) = ( 0.4166667 0.4330127 0.6464080), wk = 0.0024510 k( 239) = ( 0.4102564 0.4441156 0.6464080), wk = 0.0024510 k( 240) = ( 0.4038462 0.4552185 0.6464080), wk = 0.0024510 k( 241) = ( 0.3974359 0.4663214 0.6464080), wk = 0.0024510 k( 242) = ( 0.3910256 0.4774243 0.6464080), wk = 0.0024510 k( 243) = ( 0.3846154 0.4885271 0.6464080), wk = 0.0024510 k( 244) = ( 0.3782051 0.4996300 0.6464080), wk = 0.0024510 k( 245) = ( 0.3717949 0.5107329 0.6464080), wk = 0.0024510 k( 246) = ( 0.3653846 0.5218358 0.6464080), wk = 0.0024510 k( 247) = ( 0.3589744 0.5329387 0.6464080), wk = 0.0024510 k( 248) = ( 0.3525641 0.5440416 0.6464080), wk = 0.0024510 k( 249) = ( 0.3461538 0.5551445 0.6464080), wk = 0.0024510 k( 250) = ( 0.3397436 0.5662474 0.6464080), wk = 0.0024510 k( 251) = ( 0.3333333 0.5773503 0.6464080), wk = 0.0024510 k( 252) = ( 0.3333333 0.5773503 0.6464080), wk = 0.0024510 k( 253) = ( 0.3269231 0.5662474 0.6464080), wk = 0.0024510 k( 254) = ( 0.3205128 0.5551445 0.6464080), wk = 0.0024510 k( 255) = ( 0.3141026 0.5440416 0.6464080), wk = 0.0024510 k( 256) = ( 0.3076923 0.5329387 0.6464080), wk = 0.0024510 k( 257) = ( 0.3012821 0.5218358 0.6464080), wk = 0.0024510 k( 258) = ( 0.2948718 0.5107329 0.6464080), wk = 0.0024510 k( 259) = ( 0.2884615 0.4996300 0.6464080), wk = 0.0024510 k( 260) = ( 0.2820513 0.4885271 0.6464080), wk = 0.0024510 k( 261) = ( 0.2756410 0.4774243 0.6464080), wk = 0.0024510 k( 262) = ( 0.2692308 0.4663214 0.6464080), wk = 0.0024510 k( 263) = ( 0.2628205 0.4552185 0.6464080), wk = 0.0024510 k( 264) = ( 0.2564103 0.4441156 0.6464080), wk = 0.0024510 k( 265) = ( 0.2500000 0.4330127 0.6464080), wk = 0.0024510 k( 266) = ( 0.2435897 0.4219098 0.6464080), wk = 0.0024510 k( 267) = ( 0.2371795 0.4108069 0.6464080), wk = 0.0024510 k( 268) = ( 0.2307692 0.3997040 0.6464080), wk = 0.0024510 k( 269) = ( 0.2243590 0.3886011 0.6464080), wk = 0.0024510 k( 270) = ( 0.2179487 0.3774983 0.6464080), wk = 0.0024510 k( 271) = ( 0.2115385 0.3663954 0.6464080), wk = 0.0024510 k( 272) = ( 0.2051282 0.3552925 0.6464080), wk = 0.0024510 k( 273) = ( 0.1987180 0.3441896 0.6464080), wk = 0.0024510 k( 274) = ( 0.1923077 0.3330867 0.6464080), wk = 0.0024510 k( 275) = ( 0.1858974 0.3219838 0.6464080), wk = 0.0024510 k( 276) = ( 0.1794872 0.3108809 0.6464080), wk = 0.0024510 k( 277) = ( 0.1730769 0.2997780 0.6464080), wk = 0.0024510 k( 278) = ( 0.1666667 0.2886751 0.6464080), wk = 0.0024510 k( 279) = ( 0.1602564 0.2775722 0.6464080), wk = 0.0024510 k( 280) = ( 0.1538461 0.2664693 0.6464080), wk = 0.0024510 k( 281) = ( 0.1474359 0.2553665 0.6464080), wk = 0.0024510 k( 282) = ( 0.1410256 0.2442636 0.6464080), wk = 0.0024510 k( 283) = ( 0.1346154 0.2331607 0.6464080), wk = 0.0024510 k( 284) = ( 0.1282051 0.2220578 0.6464080), wk = 0.0024510 k( 285) = ( 0.1217949 0.2109549 0.6464080), wk = 0.0024510 k( 286) = ( 0.1153846 0.1998520 0.6464080), wk = 0.0024510 k( 287) = ( 0.1089744 0.1887491 0.6464080), wk = 0.0024510 k( 288) = ( 0.1025641 0.1776462 0.6464080), wk = 0.0024510 k( 289) = ( 0.0961538 0.1665434 0.6464080), wk = 0.0024510 k( 290) = ( 0.0897436 0.1554405 0.6464080), wk = 0.0024510 k( 291) = ( 0.0833333 0.1443376 0.6464080), wk = 0.0024510 k( 292) = ( 0.0769231 0.1332347 0.6464080), wk = 0.0024510 k( 293) = ( 0.0705128 0.1221318 0.6464080), wk = 0.0024510 k( 294) = ( 0.0641026 0.1110289 0.6464080), wk = 0.0024510 k( 295) = ( 0.0576923 0.0999260 0.6464080), wk = 0.0024510 k( 296) = ( 0.0512821 0.0888231 0.6464080), wk = 0.0024510 k( 297) = ( 0.0448718 0.0777202 0.6464080), wk = 0.0024510 k( 298) = ( 0.0384615 0.0666173 0.6464080), wk = 0.0024510 k( 299) = ( 0.0320513 0.0555144 0.6464080), wk = 0.0024510 k( 300) = ( 0.0256410 0.0444116 0.6464080), wk = 0.0024510 k( 301) = ( 0.0192308 0.0333087 0.6464080), wk = 0.0024510 k( 302) = ( 0.0128205 0.0222058 0.6464080), wk = 0.0024510 k( 303) = ( 0.0064103 0.0111029 0.6464080), wk = 0.0024510 k( 304) = ( 0.0000000 0.0000000 0.6464080), wk = 0.0024510 k( 305) = ( 0.5000000 0.2886751 0.6464080), wk = 0.0024510 k( 306) = ( 0.5000000 0.2886751 0.6337333), wk = 0.0024510 k( 307) = ( 0.5000000 0.2886751 0.6210586), wk = 0.0024510 k( 308) = ( 0.5000000 0.2886751 0.6083840), wk = 0.0024510 k( 309) = ( 0.5000000 0.2886751 0.5957093), wk = 0.0024510 k( 310) = ( 0.5000000 0.2886751 0.5830346), wk = 0.0024510 k( 311) = ( 0.5000000 0.2886751 0.5703600), wk = 0.0024510 k( 312) = ( 0.5000000 0.2886751 0.5576853), wk = 0.0024510 k( 313) = ( 0.5000000 0.2886751 0.5450106), wk = 0.0024510 k( 314) = ( 0.5000000 0.2886751 0.5323360), wk = 0.0024510 k( 315) = ( 0.5000000 0.2886751 0.5196613), wk = 0.0024510 k( 316) = ( 0.5000000 0.2886751 0.5069866), wk = 0.0024510 k( 317) = ( 0.5000000 0.2886751 0.4943120), wk = 0.0024510 k( 318) = ( 0.5000000 0.2886751 0.4816373), wk = 0.0024510 k( 319) = ( 0.5000000 0.2886751 0.4689626), wk = 0.0024510 k( 320) = ( 0.5000000 0.2886751 0.4562880), wk = 0.0024510 k( 321) = ( 0.5000000 0.2886751 0.4436133), wk = 0.0024510 k( 322) = ( 0.5000000 0.2886751 0.4309386), wk = 0.0024510 k( 323) = ( 0.5000000 0.2886751 0.4182640), wk = 0.0024510 k( 324) = ( 0.5000000 0.2886751 0.4055893), wk = 0.0024510 k( 325) = ( 0.5000000 0.2886751 0.3929146), wk = 0.0024510 k( 326) = ( 0.5000000 0.2886751 0.3802400), wk = 0.0024510 k( 327) = ( 0.5000000 0.2886751 0.3675653), wk = 0.0024510 k( 328) = ( 0.5000000 0.2886751 0.3548906), wk = 0.0024510 k( 329) = ( 0.5000000 0.2886751 0.3422160), wk = 0.0024510 k( 330) = ( 0.5000000 0.2886751 0.3295413), wk = 0.0024510 k( 331) = ( 0.5000000 0.2886751 0.3168666), wk = 0.0024510 k( 332) = ( 0.5000000 0.2886751 0.3041920), wk = 0.0024510 k( 333) = ( 0.5000000 0.2886751 0.2915173), wk = 0.0024510 k( 334) = ( 0.5000000 0.2886751 0.2788426), wk = 0.0024510 k( 335) = ( 0.5000000 0.2886751 0.2661680), wk = 0.0024510 k( 336) = ( 0.5000000 0.2886751 0.2534933), wk = 0.0024510 k( 337) = ( 0.5000000 0.2886751 0.2408186), wk = 0.0024510 k( 338) = ( 0.5000000 0.2886751 0.2281440), wk = 0.0024510 k( 339) = ( 0.5000000 0.2886751 0.2154693), wk = 0.0024510 k( 340) = ( 0.5000000 0.2886751 0.2027947), wk = 0.0024510 k( 341) = ( 0.5000000 0.2886751 0.1901200), wk = 0.0024510 k( 342) = ( 0.5000000 0.2886751 0.1774453), wk = 0.0024510 k( 343) = ( 0.5000000 0.2886751 0.1647707), wk = 0.0024510 k( 344) = ( 0.5000000 0.2886751 0.1520960), wk = 0.0024510 k( 345) = ( 0.5000000 0.2886751 0.1394213), wk = 0.0024510 k( 346) = ( 0.5000000 0.2886751 0.1267467), wk = 0.0024510 k( 347) = ( 0.5000000 0.2886751 0.1140720), wk = 0.0024510 k( 348) = ( 0.5000000 0.2886751 0.1013973), wk = 0.0024510 k( 349) = ( 0.5000000 0.2886751 0.0887227), wk = 0.0024510 k( 350) = ( 0.5000000 0.2886751 0.0760480), wk = 0.0024510 k( 351) = ( 0.5000000 0.2886751 0.0633733), wk = 0.0024510 k( 352) = ( 0.5000000 0.2886751 0.0506987), wk = 0.0024510 k( 353) = ( 0.5000000 0.2886751 0.0380240), wk = 0.0024510 k( 354) = ( 0.5000000 0.2886751 0.0253493), wk = 0.0024510 k( 355) = ( 0.5000000 0.2886751 0.0126747), wk = 0.0024510 k( 356) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024510 k( 357) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024510 k( 358) = ( 0.3333333 0.5773503 0.0126747), wk = 0.0024510 k( 359) = ( 0.3333333 0.5773503 0.0253493), wk = 0.0024510 k( 360) = ( 0.3333333 0.5773503 0.0380240), wk = 0.0024510 k( 361) = ( 0.3333333 0.5773503 0.0506987), wk = 0.0024510 k( 362) = ( 0.3333333 0.5773503 0.0633733), wk = 0.0024510 k( 363) = ( 0.3333333 0.5773503 0.0760480), wk = 0.0024510 k( 364) = ( 0.3333333 0.5773503 0.0887227), wk = 0.0024510 k( 365) = ( 0.3333333 0.5773503 0.1013973), wk = 0.0024510 k( 366) = ( 0.3333333 0.5773503 0.1140720), wk = 0.0024510 k( 367) = ( 0.3333333 0.5773503 0.1267467), wk = 0.0024510 k( 368) = ( 0.3333333 0.5773503 0.1394213), wk = 0.0024510 k( 369) = ( 0.3333333 0.5773503 0.1520960), wk = 0.0024510 k( 370) = ( 0.3333333 0.5773503 0.1647707), wk = 0.0024510 k( 371) = ( 0.3333333 0.5773503 0.1774453), wk = 0.0024510 k( 372) = ( 0.3333333 0.5773503 0.1901200), wk = 0.0024510 k( 373) = ( 0.3333333 0.5773503 0.2027947), wk = 0.0024510 k( 374) = ( 0.3333333 0.5773503 0.2154693), wk = 0.0024510 k( 375) = ( 0.3333333 0.5773503 0.2281440), wk = 0.0024510 k( 376) = ( 0.3333333 0.5773503 0.2408186), wk = 0.0024510 k( 377) = ( 0.3333333 0.5773503 0.2534933), wk = 0.0024510 k( 378) = ( 0.3333333 0.5773503 0.2661680), wk = 0.0024510 k( 379) = ( 0.3333333 0.5773503 0.2788426), wk = 0.0024510 k( 380) = ( 0.3333333 0.5773503 0.2915173), wk = 0.0024510 k( 381) = ( 0.3333333 0.5773503 0.3041920), wk = 0.0024510 k( 382) = ( 0.3333333 0.5773503 0.3168666), wk = 0.0024510 k( 383) = ( 0.3333333 0.5773503 0.3295413), wk = 0.0024510 k( 384) = ( 0.3333333 0.5773503 0.3422160), wk = 0.0024510 k( 385) = ( 0.3333333 0.5773503 0.3548906), wk = 0.0024510 k( 386) = ( 0.3333333 0.5773503 0.3675653), wk = 0.0024510 k( 387) = ( 0.3333333 0.5773503 0.3802400), wk = 0.0024510 k( 388) = ( 0.3333333 0.5773503 0.3929146), wk = 0.0024510 k( 389) = ( 0.3333333 0.5773503 0.4055893), wk = 0.0024510 k( 390) = ( 0.3333333 0.5773503 0.4182640), wk = 0.0024510 k( 391) = ( 0.3333333 0.5773503 0.4309386), wk = 0.0024510 k( 392) = ( 0.3333333 0.5773503 0.4436133), wk = 0.0024510 k( 393) = ( 0.3333333 0.5773503 0.4562880), wk = 0.0024510 k( 394) = ( 0.3333333 0.5773503 0.4689626), wk = 0.0024510 k( 395) = ( 0.3333333 0.5773503 0.4816373), wk = 0.0024510 k( 396) = ( 0.3333333 0.5773503 0.4943120), wk = 0.0024510 k( 397) = ( 0.3333333 0.5773503 0.5069866), wk = 0.0024510 k( 398) = ( 0.3333333 0.5773503 0.5196613), wk = 0.0024510 k( 399) = ( 0.3333333 0.5773503 0.5323360), wk = 0.0024510 k( 400) = ( 0.3333333 0.5773503 0.5450106), wk = 0.0024510 k( 401) = ( 0.3333333 0.5773503 0.5576853), wk = 0.0024510 k( 402) = ( 0.3333333 0.5773503 0.5703600), wk = 0.0024510 k( 403) = ( 0.3333333 0.5773503 0.5830346), wk = 0.0024510 k( 404) = ( 0.3333333 0.5773503 0.5957093), wk = 0.0024510 k( 405) = ( 0.3333333 0.5773503 0.6083840), wk = 0.0024510 k( 406) = ( 0.3333333 0.5773503 0.6210586), wk = 0.0024510 k( 407) = ( 0.3333333 0.5773503 0.6337333), wk = 0.0024510 k( 408) = ( 0.3333333 0.5773503 0.6464080), wk = 0.0024510 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0111111 0.0000000 -0.0000000), wk = 0.0024510 k( 3) = ( 0.0222222 0.0000000 -0.0000000), wk = 0.0024510 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0024510 k( 5) = ( 0.0444444 0.0000000 -0.0000000), wk = 0.0024510 k( 6) = ( 0.0555556 0.0000000 -0.0000000), wk = 0.0024510 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0024510 k( 8) = ( 0.0777778 0.0000000 -0.0000000), wk = 0.0024510 k( 9) = ( 0.0888889 0.0000000 -0.0000000), wk = 0.0024510 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0024510 k( 11) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0024510 k( 12) = ( 0.1222222 0.0000000 -0.0000000), wk = 0.0024510 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0024510 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0024510 k( 15) = ( 0.1555556 0.0000000 -0.0000000), wk = 0.0024510 k( 16) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0024510 k( 17) = ( 0.1777778 0.0000000 -0.0000000), wk = 0.0024510 k( 18) = ( 0.1888889 0.0000000 -0.0000000), wk = 0.0024510 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0024510 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0024510 k( 21) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0024510 k( 22) = ( 0.2333333 0.0000000 -0.0000000), wk = 0.0024510 k( 23) = ( 0.2444444 0.0000000 -0.0000000), wk = 0.0024510 k( 24) = ( 0.2555556 -0.0000000 0.0000000), wk = 0.0024510 k( 25) = ( 0.2666667 0.0000000 -0.0000000), wk = 0.0024510 k( 26) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0024510 k( 27) = ( 0.2888889 0.0000000 0.0000000), wk = 0.0024510 k( 28) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0024510 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0024510 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0024510 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0024510 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0024510 k( 33) = ( 0.3555556 0.0000000 -0.0000000), wk = 0.0024510 k( 34) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0024510 k( 35) = ( 0.3777778 0.0000000 -0.0000000), wk = 0.0024510 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0024510 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0024510 k( 38) = ( 0.4111111 0.0000000 -0.0000000), wk = 0.0024510 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0024510 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0024510 k( 41) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0024510 k( 42) = ( 0.4555556 0.0000000 -0.0000000), wk = 0.0024510 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0024510 k( 44) = ( 0.4777778 0.0000000 -0.0000000), wk = 0.0024510 k( 45) = ( 0.4888889 -0.0000000 0.0000000), wk = 0.0024510 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024510 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024510 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0024510 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0024510 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0024510 k( 51) = ( 0.4743590 0.0512821 -0.0000000), wk = 0.0024510 k( 52) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0024510 k( 53) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0024510 k( 54) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0024510 k( 55) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0024510 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0024510 k( 57) = ( 0.4358974 0.1282051 -0.0000000), wk = 0.0024510 k( 58) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0024510 k( 59) = ( 0.4230769 0.1538462 0.0000000), wk = 0.0024510 k( 60) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0024510 k( 61) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0024510 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0024510 k( 63) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0024510 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0024510 k( 65) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0024510 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0024510 k( 67) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0024510 k( 68) = ( 0.3653846 0.2692308 -0.0000000), wk = 0.0024510 k( 69) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0024510 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0024510 k( 71) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0024510 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0024510 k( 73) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024510 k( 74) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024510 k( 75) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0024510 k( 76) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0024510 k( 77) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0024510 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0024510 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0024510 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0024510 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0024510 k( 82) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0024510 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0024510 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0024510 k( 85) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0024510 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0024510 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0024510 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0024510 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0024510 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0024510 k( 91) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0024510 k( 92) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0024510 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0024510 k( 94) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0024510 k( 95) = ( 0.1987180 0.1987180 -0.0000000), wk = 0.0024510 k( 96) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0024510 k( 97) = ( 0.1858974 0.1858974 0.0000000), wk = 0.0024510 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0024510 k( 99) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0024510 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0024510 k( 101) = ( 0.1602564 0.1602564 0.0000000), wk = 0.0024510 k( 102) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0024510 k( 103) = ( 0.1474359 0.1474359 -0.0000000), wk = 0.0024510 k( 104) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0024510 k( 105) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0024510 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0024510 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0024510 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0024510 k( 109) = ( 0.1089744 0.1089744 0.0000000), wk = 0.0024510 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0024510 k( 111) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0024510 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0024510 k( 113) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0024510 k( 114) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0024510 k( 115) = ( 0.0705128 0.0705128 -0.0000000), wk = 0.0024510 k( 116) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0024510 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0024510 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0024510 k( 119) = ( 0.0448718 0.0448718 -0.0000000), wk = 0.0024510 k( 120) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0024510 k( 121) = ( 0.0320513 0.0320513 0.0000000), wk = 0.0024510 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0024510 k( 123) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0024510 k( 124) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0024510 k( 125) = ( 0.0064103 0.0064103 -0.0000000), wk = 0.0024510 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 128) = ( 0.0000000 0.0000000 0.0098039), wk = 0.0024510 k( 129) = ( 0.0000000 0.0000000 0.0196078), wk = 0.0024510 k( 130) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0024510 k( 131) = ( 0.0000000 0.0000000 0.0392157), wk = 0.0024510 k( 132) = ( 0.0000000 0.0000000 0.0490196), wk = 0.0024510 k( 133) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0024510 k( 134) = ( 0.0000000 0.0000000 0.0686275), wk = 0.0024510 k( 135) = ( 0.0000000 0.0000000 0.0784314), wk = 0.0024510 k( 136) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0024510 k( 137) = ( 0.0000000 0.0000000 0.0980392), wk = 0.0024510 k( 138) = ( 0.0000000 0.0000000 0.1078431), wk = 0.0024510 k( 139) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0024510 k( 140) = ( 0.0000000 0.0000000 0.1274510), wk = 0.0024510 k( 141) = ( 0.0000000 0.0000000 0.1372549), wk = 0.0024510 k( 142) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0024510 k( 143) = ( 0.0000000 0.0000000 0.1568627), wk = 0.0024510 k( 144) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0024510 k( 145) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0024510 k( 146) = ( 0.0000000 0.0000000 0.1862745), wk = 0.0024510 k( 147) = ( 0.0000000 0.0000000 0.1960784), wk = 0.0024510 k( 148) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0024510 k( 149) = ( 0.0000000 0.0000000 0.2156863), wk = 0.0024510 k( 150) = ( 0.0000000 0.0000000 0.2254902), wk = 0.0024510 k( 151) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0024510 k( 152) = ( 0.0000000 0.0000000 0.2450980), wk = 0.0024510 k( 153) = ( 0.0000000 0.0000000 0.2549020), wk = 0.0024510 k( 154) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0024510 k( 155) = ( 0.0000000 0.0000000 0.2745098), wk = 0.0024510 k( 156) = ( 0.0000000 0.0000000 0.2843137), wk = 0.0024510 k( 157) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0024510 k( 158) = ( 0.0000000 0.0000000 0.3039216), wk = 0.0024510 k( 159) = ( 0.0000000 0.0000000 0.3137255), wk = 0.0024510 k( 160) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0024510 k( 161) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0024510 k( 162) = ( 0.0000000 0.0000000 0.3431373), wk = 0.0024510 k( 163) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0024510 k( 164) = ( 0.0000000 0.0000000 0.3627451), wk = 0.0024510 k( 165) = ( 0.0000000 0.0000000 0.3725490), wk = 0.0024510 k( 166) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0024510 k( 167) = ( 0.0000000 0.0000000 0.3921569), wk = 0.0024510 k( 168) = ( 0.0000000 0.0000000 0.4019608), wk = 0.0024510 k( 169) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0024510 k( 170) = ( 0.0000000 0.0000000 0.4215686), wk = 0.0024510 k( 171) = ( 0.0000000 0.0000000 0.4313726), wk = 0.0024510 k( 172) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0024510 k( 173) = ( 0.0000000 0.0000000 0.4509804), wk = 0.0024510 k( 174) = ( 0.0000000 0.0000000 0.4607843), wk = 0.0024510 k( 175) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0024510 k( 176) = ( 0.0000000 0.0000000 0.4803922), wk = 0.0024510 k( 177) = ( 0.0000000 0.0000000 0.4901961), wk = 0.0024510 k( 178) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 179) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 180) = ( 0.0111111 0.0000000 0.5000000), wk = 0.0024510 k( 181) = ( 0.0222222 0.0000000 0.5000000), wk = 0.0024510 k( 182) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0024510 k( 183) = ( 0.0444444 0.0000000 0.5000000), wk = 0.0024510 k( 184) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0024510 k( 185) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0024510 k( 186) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0024510 k( 187) = ( 0.0888889 0.0000000 0.5000000), wk = 0.0024510 k( 188) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0024510 k( 189) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0024510 k( 190) = ( 0.1222222 0.0000000 0.5000000), wk = 0.0024510 k( 191) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0024510 k( 192) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0024510 k( 193) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0024510 k( 194) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0024510 k( 195) = ( 0.1777778 0.0000000 0.5000000), wk = 0.0024510 k( 196) = ( 0.1888889 0.0000000 0.5000000), wk = 0.0024510 k( 197) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0024510 k( 198) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0024510 k( 199) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0024510 k( 200) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0024510 k( 201) = ( 0.2444444 0.0000000 0.5000000), wk = 0.0024510 k( 202) = ( 0.2555556 -0.0000000 0.5000000), wk = 0.0024510 k( 203) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0024510 k( 204) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0024510 k( 205) = ( 0.2888889 0.0000000 0.5000000), wk = 0.0024510 k( 206) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0024510 k( 207) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0024510 k( 208) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0024510 k( 209) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0024510 k( 210) = ( 0.3444444 0.0000000 0.5000000), wk = 0.0024510 k( 211) = ( 0.3555556 0.0000000 0.5000000), wk = 0.0024510 k( 212) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0024510 k( 213) = ( 0.3777778 0.0000000 0.5000000), wk = 0.0024510 k( 214) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0024510 k( 215) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0024510 k( 216) = ( 0.4111111 0.0000000 0.5000000), wk = 0.0024510 k( 217) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0024510 k( 218) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0024510 k( 219) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0024510 k( 220) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0024510 k( 221) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0024510 k( 222) = ( 0.4777778 0.0000000 0.5000000), wk = 0.0024510 k( 223) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0024510 k( 224) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 k( 225) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 k( 226) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0024510 k( 227) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0024510 k( 228) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0024510 k( 229) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0024510 k( 230) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0024510 k( 231) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0024510 k( 232) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0024510 k( 233) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0024510 k( 234) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0024510 k( 235) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0024510 k( 236) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0024510 k( 237) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0024510 k( 238) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0024510 k( 239) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0024510 k( 240) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0024510 k( 241) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0024510 k( 242) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0024510 k( 243) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0024510 k( 244) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0024510 k( 245) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0024510 k( 246) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0024510 k( 247) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0024510 k( 248) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0024510 k( 249) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0024510 k( 250) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0024510 k( 251) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024510 k( 252) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024510 k( 253) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0024510 k( 254) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0024510 k( 255) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0024510 k( 256) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0024510 k( 257) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0024510 k( 258) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0024510 k( 259) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0024510 k( 260) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0024510 k( 261) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0024510 k( 262) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0024510 k( 263) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0024510 k( 264) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0024510 k( 265) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024510 k( 266) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0024510 k( 267) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0024510 k( 268) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0024510 k( 269) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0024510 k( 270) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0024510 k( 271) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0024510 k( 272) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0024510 k( 273) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0024510 k( 274) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0024510 k( 275) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0024510 k( 276) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0024510 k( 277) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0024510 k( 278) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0024510 k( 279) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0024510 k( 280) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0024510 k( 281) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0024510 k( 282) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0024510 k( 283) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0024510 k( 284) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0024510 k( 285) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0024510 k( 286) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0024510 k( 287) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0024510 k( 288) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0024510 k( 289) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0024510 k( 290) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0024510 k( 291) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0024510 k( 292) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0024510 k( 293) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0024510 k( 294) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0024510 k( 295) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0024510 k( 296) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0024510 k( 297) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0024510 k( 298) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0024510 k( 299) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0024510 k( 300) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0024510 k( 301) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0024510 k( 302) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0024510 k( 303) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0024510 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 305) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024510 k( 306) = ( 0.5000000 0.0000000 0.4901961), wk = 0.0024510 k( 307) = ( 0.5000000 0.0000000 0.4803922), wk = 0.0024510 k( 308) = ( 0.5000000 0.0000000 0.4705882), wk = 0.0024510 k( 309) = ( 0.5000000 0.0000000 0.4607843), wk = 0.0024510 k( 310) = ( 0.5000000 0.0000000 0.4509804), wk = 0.0024510 k( 311) = ( 0.5000000 0.0000000 0.4411765), wk = 0.0024510 k( 312) = ( 0.5000000 0.0000000 0.4313726), wk = 0.0024510 k( 313) = ( 0.5000000 0.0000000 0.4215686), wk = 0.0024510 k( 314) = ( 0.5000000 0.0000000 0.4117647), wk = 0.0024510 k( 315) = ( 0.5000000 0.0000000 0.4019608), wk = 0.0024510 k( 316) = ( 0.5000000 0.0000000 0.3921569), wk = 0.0024510 k( 317) = ( 0.5000000 0.0000000 0.3823529), wk = 0.0024510 k( 318) = ( 0.5000000 0.0000000 0.3725490), wk = 0.0024510 k( 319) = ( 0.5000000 0.0000000 0.3627451), wk = 0.0024510 k( 320) = ( 0.5000000 0.0000000 0.3529412), wk = 0.0024510 k( 321) = ( 0.5000000 0.0000000 0.3431373), wk = 0.0024510 k( 322) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0024510 k( 323) = ( 0.5000000 0.0000000 0.3235294), wk = 0.0024510 k( 324) = ( 0.5000000 0.0000000 0.3137255), wk = 0.0024510 k( 325) = ( 0.5000000 0.0000000 0.3039216), wk = 0.0024510 k( 326) = ( 0.5000000 0.0000000 0.2941177), wk = 0.0024510 k( 327) = ( 0.5000000 0.0000000 0.2843137), wk = 0.0024510 k( 328) = ( 0.5000000 0.0000000 0.2745098), wk = 0.0024510 k( 329) = ( 0.5000000 0.0000000 0.2647059), wk = 0.0024510 k( 330) = ( 0.5000000 0.0000000 0.2549020), wk = 0.0024510 k( 331) = ( 0.5000000 0.0000000 0.2450980), wk = 0.0024510 k( 332) = ( 0.5000000 0.0000000 0.2352941), wk = 0.0024510 k( 333) = ( 0.5000000 0.0000000 0.2254902), wk = 0.0024510 k( 334) = ( 0.5000000 0.0000000 0.2156863), wk = 0.0024510 k( 335) = ( 0.5000000 0.0000000 0.2058823), wk = 0.0024510 k( 336) = ( 0.5000000 0.0000000 0.1960784), wk = 0.0024510 k( 337) = ( 0.5000000 0.0000000 0.1862745), wk = 0.0024510 k( 338) = ( 0.5000000 0.0000000 0.1764706), wk = 0.0024510 k( 339) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0024510 k( 340) = ( 0.5000000 0.0000000 0.1568627), wk = 0.0024510 k( 341) = ( 0.5000000 0.0000000 0.1470588), wk = 0.0024510 k( 342) = ( 0.5000000 0.0000000 0.1372549), wk = 0.0024510 k( 343) = ( 0.5000000 0.0000000 0.1274510), wk = 0.0024510 k( 344) = ( 0.5000000 0.0000000 0.1176471), wk = 0.0024510 k( 345) = ( 0.5000000 0.0000000 0.1078431), wk = 0.0024510 k( 346) = ( 0.5000000 0.0000000 0.0980392), wk = 0.0024510 k( 347) = ( 0.5000000 0.0000000 0.0882353), wk = 0.0024510 k( 348) = ( 0.5000000 0.0000000 0.0784314), wk = 0.0024510 k( 349) = ( 0.5000000 0.0000000 0.0686275), wk = 0.0024510 k( 350) = ( 0.5000000 0.0000000 0.0588235), wk = 0.0024510 k( 351) = ( 0.5000000 0.0000000 0.0490196), wk = 0.0024510 k( 352) = ( 0.5000000 0.0000000 0.0392157), wk = 0.0024510 k( 353) = ( 0.5000000 0.0000000 0.0294118), wk = 0.0024510 k( 354) = ( 0.5000000 0.0000000 0.0196078), wk = 0.0024510 k( 355) = ( 0.5000000 0.0000000 0.0098039), wk = 0.0024510 k( 356) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024510 k( 357) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024510 k( 358) = ( 0.3333333 0.3333333 0.0098039), wk = 0.0024510 k( 359) = ( 0.3333333 0.3333333 0.0196078), wk = 0.0024510 k( 360) = ( 0.3333333 0.3333333 0.0294118), wk = 0.0024510 k( 361) = ( 0.3333333 0.3333333 0.0392157), wk = 0.0024510 k( 362) = ( 0.3333333 0.3333333 0.0490196), wk = 0.0024510 k( 363) = ( 0.3333333 0.3333333 0.0588235), wk = 0.0024510 k( 364) = ( 0.3333333 0.3333333 0.0686275), wk = 0.0024510 k( 365) = ( 0.3333333 0.3333333 0.0784314), wk = 0.0024510 k( 366) = ( 0.3333333 0.3333333 0.0882353), wk = 0.0024510 k( 367) = ( 0.3333333 0.3333333 0.0980392), wk = 0.0024510 k( 368) = ( 0.3333333 0.3333333 0.1078431), wk = 0.0024510 k( 369) = ( 0.3333333 0.3333333 0.1176471), wk = 0.0024510 k( 370) = ( 0.3333333 0.3333333 0.1274510), wk = 0.0024510 k( 371) = ( 0.3333333 0.3333333 0.1372549), wk = 0.0024510 k( 372) = ( 0.3333333 0.3333333 0.1470588), wk = 0.0024510 k( 373) = ( 0.3333333 0.3333333 0.1568628), wk = 0.0024510 k( 374) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0024510 k( 375) = ( 0.3333333 0.3333333 0.1764706), wk = 0.0024510 k( 376) = ( 0.3333333 0.3333333 0.1862745), wk = 0.0024510 k( 377) = ( 0.3333333 0.3333333 0.1960784), wk = 0.0024510 k( 378) = ( 0.3333333 0.3333333 0.2058824), wk = 0.0024510 k( 379) = ( 0.3333333 0.3333333 0.2156863), wk = 0.0024510 k( 380) = ( 0.3333333 0.3333333 0.2254902), wk = 0.0024510 k( 381) = ( 0.3333333 0.3333333 0.2352941), wk = 0.0024510 k( 382) = ( 0.3333333 0.3333333 0.2450980), wk = 0.0024510 k( 383) = ( 0.3333333 0.3333333 0.2549020), wk = 0.0024510 k( 384) = ( 0.3333333 0.3333333 0.2647059), wk = 0.0024510 k( 385) = ( 0.3333333 0.3333333 0.2745098), wk = 0.0024510 k( 386) = ( 0.3333333 0.3333333 0.2843137), wk = 0.0024510 k( 387) = ( 0.3333333 0.3333333 0.2941177), wk = 0.0024510 k( 388) = ( 0.3333333 0.3333333 0.3039216), wk = 0.0024510 k( 389) = ( 0.3333333 0.3333333 0.3137255), wk = 0.0024510 k( 390) = ( 0.3333333 0.3333333 0.3235294), wk = 0.0024510 k( 391) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024510 k( 392) = ( 0.3333333 0.3333333 0.3431373), wk = 0.0024510 k( 393) = ( 0.3333333 0.3333333 0.3529412), wk = 0.0024510 k( 394) = ( 0.3333333 0.3333333 0.3627451), wk = 0.0024510 k( 395) = ( 0.3333333 0.3333333 0.3725490), wk = 0.0024510 k( 396) = ( 0.3333333 0.3333333 0.3823529), wk = 0.0024510 k( 397) = ( 0.3333333 0.3333333 0.3921569), wk = 0.0024510 k( 398) = ( 0.3333333 0.3333333 0.4019608), wk = 0.0024510 k( 399) = ( 0.3333333 0.3333333 0.4117647), wk = 0.0024510 k( 400) = ( 0.3333333 0.3333333 0.4215686), wk = 0.0024510 k( 401) = ( 0.3333333 0.3333333 0.4313726), wk = 0.0024510 k( 402) = ( 0.3333333 0.3333333 0.4411765), wk = 0.0024510 k( 403) = ( 0.3333333 0.3333333 0.4509804), wk = 0.0024510 k( 404) = ( 0.3333333 0.3333333 0.4607843), wk = 0.0024510 k( 405) = ( 0.3333333 0.3333333 0.4705882), wk = 0.0024510 k( 406) = ( 0.3333333 0.3333333 0.4803922), wk = 0.0024510 k( 407) = ( 0.3333333 0.3333333 0.4901961), wk = 0.0024510 k( 408) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024510 Dense grid: 41913 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 298, 20) NL pseudopotentials 0.13 Mb ( 149, 56) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1163) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 298, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 56, 2, 20) The potential is recalculated from file : ./LiB.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.8 secs Computing kpt #: 16 total cpu time spent up to now is 3.9 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.4 secs Computing kpt #: 20 total cpu time spent up to now is 4.5 secs Computing kpt #: 21 total cpu time spent up to now is 4.7 secs Computing kpt #: 22 total cpu time spent up to now is 4.8 secs Computing kpt #: 23 total cpu time spent up to now is 5.0 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.8 secs Computing kpt #: 29 total cpu time spent up to now is 6.0 secs Computing kpt #: 30 total cpu time spent up to now is 6.1 secs Computing kpt #: 31 total cpu time spent up to now is 6.3 secs Computing kpt #: 32 total cpu time spent up to now is 6.5 secs Computing kpt #: 33 total cpu time spent up to now is 6.6 secs Computing kpt #: 34 total cpu time spent up to now is 6.8 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.2 secs Computing kpt #: 37 total cpu time spent up to now is 7.3 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.7 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.2 secs Computing kpt #: 44 total cpu time spent up to now is 8.3 secs Computing kpt #: 45 total cpu time spent up to now is 8.5 secs Computing kpt #: 46 total cpu time spent up to now is 8.6 secs Computing kpt #: 47 total cpu time spent up to now is 8.7 secs Computing kpt #: 48 total cpu time spent up to now is 8.9 secs Computing kpt #: 49 total cpu time spent up to now is 9.0 secs Computing kpt #: 50 total cpu time spent up to now is 9.2 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.5 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.8 secs Computing kpt #: 55 total cpu time spent up to now is 9.9 secs Computing kpt #: 56 total cpu time spent up to now is 10.1 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.4 secs Computing kpt #: 59 total cpu time spent up to now is 10.5 secs Computing kpt #: 60 total cpu time spent up to now is 10.7 secs Computing kpt #: 61 total cpu time spent up to now is 10.8 secs Computing kpt #: 62 total cpu time spent up to now is 11.0 secs Computing kpt #: 63 total cpu time spent up to now is 11.1 secs Computing kpt #: 64 total cpu time spent up to now is 11.3 secs Computing kpt #: 65 total cpu time spent up to now is 11.4 secs Computing kpt #: 66 total cpu time spent up to now is 11.6 secs Computing kpt #: 67 total cpu time spent up to now is 11.8 secs Computing kpt #: 68 total cpu time spent up to now is 12.0 secs Computing kpt #: 69 total cpu time spent up to now is 12.2 secs Computing kpt #: 70 total cpu time spent up to now is 12.3 secs Computing kpt #: 71 total cpu time spent up to now is 12.5 secs Computing kpt #: 72 total cpu time spent up to now is 12.6 secs Computing kpt #: 73 total cpu time spent up to now is 12.8 secs Computing kpt #: 74 total cpu time spent up to now is 12.9 secs Computing kpt #: 75 total cpu time spent up to now is 13.1 secs Computing kpt #: 76 total cpu time spent up to now is 13.2 secs Computing kpt #: 77 total cpu time spent up to now is 13.4 secs Computing kpt #: 78 total cpu time spent up to now is 13.5 secs Computing kpt #: 79 total cpu time spent up to now is 13.7 secs Computing kpt #: 80 total cpu time spent up to now is 13.9 secs Computing kpt #: 81 total cpu time spent up to now is 14.1 secs Computing kpt #: 82 total cpu time spent up to now is 14.2 secs Computing kpt #: 83 total cpu time spent up to now is 14.4 secs Computing kpt #: 84 total cpu time spent up to now is 14.5 secs Computing kpt #: 85 total cpu time spent up to now is 14.7 secs Computing kpt #: 86 total cpu time spent up to now is 14.9 secs Computing kpt #: 87 total cpu time spent up to now is 15.0 secs Computing kpt #: 88 total cpu time spent up to now is 15.2 secs Computing kpt #: 89 total cpu time spent up to now is 15.4 secs Computing kpt #: 90 total cpu time spent up to now is 15.6 secs Computing kpt #: 91 total cpu time spent up to now is 15.7 secs Computing kpt #: 92 total cpu time spent up to now is 15.9 secs Computing kpt #: 93 total cpu time spent up to now is 16.1 secs Computing kpt #: 94 total cpu time spent up to now is 16.3 secs Computing kpt #: 95 total cpu time spent up to now is 16.5 secs Computing kpt #: 96 total cpu time spent up to now is 16.6 secs Computing kpt #: 97 total cpu time spent up to now is 16.8 secs Computing kpt #: 98 total cpu time spent up to now is 16.9 secs Computing kpt #: 99 total cpu time spent up to now is 17.1 secs Computing kpt #: 100 total cpu time spent up to now is 17.2 secs Computing kpt #: 101 total cpu time spent up to now is 17.4 secs Computing kpt #: 102 total cpu time spent up to now is 17.5 secs Computing kpt #: 103 total cpu time spent up to now is 17.7 secs Computing kpt #: 104 total cpu time spent up to now is 17.8 secs Computing kpt #: 105 total cpu time spent up to now is 18.0 secs Computing kpt #: 106 total cpu time spent up to now is 18.1 secs Computing kpt #: 107 total cpu time spent up to now is 18.3 secs Computing kpt #: 108 total cpu time spent up to now is 18.4 secs Computing kpt #: 109 total cpu time spent up to now is 18.6 secs Computing kpt #: 110 total cpu time spent up to now is 18.7 secs Computing kpt #: 111 total cpu time spent up to now is 18.8 secs Computing kpt #: 112 total cpu time spent up to now is 19.0 secs Computing kpt #: 113 total cpu time spent up to now is 19.1 secs Computing kpt #: 114 total cpu time spent up to now is 19.3 secs Computing kpt #: 115 total cpu time spent up to now is 19.4 secs Computing kpt #: 116 total cpu time spent up to now is 19.5 secs Computing kpt #: 117 total cpu time spent up to now is 19.7 secs Computing kpt #: 118 total cpu time spent up to now is 19.8 secs Computing kpt #: 119 total cpu time spent up to now is 19.9 secs Computing kpt #: 120 total cpu time spent up to now is 20.1 secs Computing kpt #: 121 total cpu time spent up to now is 20.2 secs Computing kpt #: 122 total cpu time spent up to now is 20.4 secs Computing kpt #: 123 total cpu time spent up to now is 20.5 secs Computing kpt #: 124 total cpu time spent up to now is 20.6 secs Computing kpt #: 125 total cpu time spent up to now is 20.8 secs Computing kpt #: 126 total cpu time spent up to now is 20.9 secs Computing kpt #: 127 total cpu time spent up to now is 21.0 secs Computing kpt #: 128 total cpu time spent up to now is 21.2 secs Computing kpt #: 129 total cpu time spent up to now is 21.3 secs Computing kpt #: 130 total cpu time spent up to now is 21.4 secs Computing kpt #: 131 total cpu time spent up to now is 21.6 secs Computing kpt #: 132 total cpu time spent up to now is 21.7 secs Computing kpt #: 133 total cpu time spent up to now is 21.9 secs Computing kpt #: 134 total cpu time spent up to now is 22.0 secs Computing kpt #: 135 total cpu time spent up to now is 22.1 secs Computing kpt #: 136 total cpu time spent up to now is 22.3 secs Computing kpt #: 137 total cpu time spent up to now is 22.4 secs Computing kpt #: 138 total cpu time spent up to now is 22.6 secs Computing kpt #: 139 total cpu time spent up to now is 22.7 secs Computing kpt #: 140 total cpu time spent up to now is 22.8 secs Computing kpt #: 141 total cpu time spent up to now is 23.0 secs Computing kpt #: 142 total cpu time spent up to now is 23.1 secs Computing kpt #: 143 total cpu time spent up to now is 23.3 secs Computing kpt #: 144 total cpu time spent up to now is 23.4 secs Computing kpt #: 145 total cpu time spent up to now is 23.6 secs Computing kpt #: 146 total cpu time spent up to now is 23.8 secs Computing kpt #: 147 total cpu time spent up to now is 23.9 secs Computing kpt #: 148 total cpu time spent up to now is 24.1 secs Computing kpt #: 149 total cpu time spent up to now is 24.2 secs Computing kpt #: 150 total cpu time spent up to now is 24.4 secs Computing kpt #: 151 total cpu time spent up to now is 24.6 secs Computing kpt #: 152 total cpu time spent up to now is 24.7 secs Computing kpt #: 153 total cpu time spent up to now is 24.9 secs Computing kpt #: 154 total cpu time spent up to now is 25.0 secs Computing kpt #: 155 total cpu time spent up to now is 25.2 secs Computing kpt #: 156 total cpu time spent up to now is 25.4 secs Computing kpt #: 157 total cpu time spent up to now is 25.5 secs Computing kpt #: 158 total cpu time spent up to now is 25.7 secs Computing kpt #: 159 total cpu time spent up to now is 25.8 secs Computing kpt #: 160 total cpu time spent up to now is 26.0 secs Computing kpt #: 161 total cpu time spent up to now is 26.1 secs Computing kpt #: 162 total cpu time spent up to now is 26.3 secs Computing kpt #: 163 total cpu time spent up to now is 26.4 secs Computing kpt #: 164 total cpu time spent up to now is 26.5 secs Computing kpt #: 165 total cpu time spent up to now is 26.7 secs Computing kpt #: 166 total cpu time spent up to now is 26.8 secs Computing kpt #: 167 total cpu time spent up to now is 27.0 secs Computing kpt #: 168 total cpu time spent up to now is 27.1 secs Computing kpt #: 169 total cpu time spent up to now is 27.2 secs Computing kpt #: 170 total cpu time spent up to now is 27.4 secs Computing kpt #: 171 total cpu time spent up to now is 27.5 secs Computing kpt #: 172 total cpu time spent up to now is 27.6 secs Computing kpt #: 173 total cpu time spent up to now is 27.8 secs Computing kpt #: 174 total cpu time spent up to now is 27.9 secs Computing kpt #: 175 total cpu time spent up to now is 28.0 secs Computing kpt #: 176 total cpu time spent up to now is 28.2 secs Computing kpt #: 177 total cpu time spent up to now is 28.3 secs Computing kpt #: 178 total cpu time spent up to now is 28.4 secs Computing kpt #: 179 total cpu time spent up to now is 28.6 secs Computing kpt #: 180 total cpu time spent up to now is 28.7 secs Computing kpt #: 181 total cpu time spent up to now is 28.8 secs Computing kpt #: 182 total cpu time spent up to now is 29.0 secs Computing kpt #: 183 total cpu time spent up to now is 29.1 secs Computing kpt #: 184 total cpu time spent up to now is 29.2 secs Computing kpt #: 185 total cpu time spent up to now is 29.4 secs Computing kpt #: 186 total cpu time spent up to now is 29.5 secs Computing kpt #: 187 total cpu time spent up to now is 29.7 secs Computing kpt #: 188 total cpu time spent up to now is 29.8 secs Computing kpt #: 189 total cpu time spent up to now is 29.9 secs Computing kpt #: 190 total cpu time spent up to now is 30.1 secs Computing kpt #: 191 total cpu time spent up to now is 30.2 secs Computing kpt #: 192 total cpu time spent up to now is 30.4 secs Computing kpt #: 193 total cpu time spent up to now is 30.5 secs Computing kpt #: 194 total cpu time spent up to now is 30.7 secs Computing kpt #: 195 total cpu time spent up to now is 30.8 secs Computing kpt #: 196 total cpu time spent up to now is 30.9 secs Computing kpt #: 197 total cpu time spent up to now is 31.1 secs Computing kpt #: 198 total cpu time spent up to now is 31.2 secs Computing kpt #: 199 total cpu time spent up to now is 31.4 secs Computing kpt #: 200 total cpu time spent up to now is 31.5 secs Computing kpt #: 201 total cpu time spent up to now is 31.7 secs Computing kpt #: 202 total cpu time spent up to now is 31.8 secs Computing kpt #: 203 total cpu time spent up to now is 32.0 secs Computing kpt #: 204 total cpu time spent up to now is 32.1 secs Computing kpt #: 205 total cpu time spent up to now is 32.2 secs Computing kpt #: 206 total cpu time spent up to now is 32.4 secs Computing kpt #: 207 total cpu time spent up to now is 32.5 secs Computing kpt #: 208 total cpu time spent up to now is 32.7 secs Computing kpt #: 209 total cpu time spent up to now is 32.8 secs Computing kpt #: 210 total cpu time spent up to now is 33.0 secs Computing kpt #: 211 total cpu time spent up to now is 33.1 secs Computing kpt #: 212 total cpu time spent up to now is 33.2 secs Computing kpt #: 213 total cpu time spent up to now is 33.4 secs Computing kpt #: 214 total cpu time spent up to now is 33.5 secs Computing kpt #: 215 total cpu time spent up to now is 33.7 secs Computing kpt #: 216 total cpu time spent up to now is 33.8 secs Computing kpt #: 217 total cpu time spent up to now is 33.9 secs Computing kpt #: 218 total cpu time spent up to now is 34.1 secs Computing kpt #: 219 total cpu time spent up to now is 34.2 secs Computing kpt #: 220 total cpu time spent up to now is 34.4 secs Computing kpt #: 221 total cpu time spent up to now is 34.5 secs Computing kpt #: 222 total cpu time spent up to now is 34.6 secs Computing kpt #: 223 total cpu time spent up to now is 34.8 secs Computing kpt #: 224 total cpu time spent up to now is 34.9 secs Computing kpt #: 225 total cpu time spent up to now is 35.0 secs Computing kpt #: 226 total cpu time spent up to now is 35.2 secs Computing kpt #: 227 total cpu time spent up to now is 35.3 secs Computing kpt #: 228 total cpu time spent up to now is 35.4 secs Computing kpt #: 229 total cpu time spent up to now is 35.6 secs Computing kpt #: 230 total cpu time spent up to now is 35.7 secs Computing kpt #: 231 total cpu time spent up to now is 35.8 secs Computing kpt #: 232 total cpu time spent up to now is 36.0 secs Computing kpt #: 233 total cpu time spent up to now is 36.1 secs Computing kpt #: 234 total cpu time spent up to now is 36.3 secs Computing kpt #: 235 total cpu time spent up to now is 36.4 secs Computing kpt #: 236 total cpu time spent up to now is 36.5 secs Computing kpt #: 237 total cpu time spent up to now is 36.7 secs Computing kpt #: 238 total cpu time spent up to now is 36.8 secs Computing kpt #: 239 total cpu time spent up to now is 37.0 secs Computing kpt #: 240 total cpu time spent up to now is 37.1 secs Computing kpt #: 241 total cpu time spent up to now is 37.3 secs Computing kpt #: 242 total cpu time spent up to now is 37.4 secs Computing kpt #: 243 total cpu time spent up to now is 37.6 secs Computing kpt #: 244 total cpu time spent up to now is 37.7 secs Computing kpt #: 245 total cpu time spent up to now is 37.9 secs Computing kpt #: 246 total cpu time spent up to now is 38.0 secs Computing kpt #: 247 total cpu time spent up to now is 38.2 secs Computing kpt #: 248 total cpu time spent up to now is 38.4 secs Computing kpt #: 249 total cpu time spent up to now is 38.5 secs Computing kpt #: 250 total cpu time spent up to now is 38.6 secs Computing kpt #: 251 total cpu time spent up to now is 38.8 secs Computing kpt #: 252 total cpu time spent up to now is 38.9 secs Computing kpt #: 253 total cpu time spent up to now is 39.1 secs Computing kpt #: 254 total cpu time spent up to now is 39.2 secs Computing kpt #: 255 total cpu time spent up to now is 39.4 secs Computing kpt #: 256 total cpu time spent up to now is 39.5 secs Computing kpt #: 257 total cpu time spent up to now is 39.7 secs Computing kpt #: 258 total cpu time spent up to now is 39.8 secs Computing kpt #: 259 total cpu time spent up to now is 40.0 secs Computing kpt #: 260 total cpu time spent up to now is 40.1 secs Computing kpt #: 261 total cpu time spent up to now is 40.3 secs Computing kpt #: 262 total cpu time spent up to now is 40.4 secs Computing kpt #: 263 total cpu time spent up to now is 40.6 secs Computing kpt #: 264 total cpu time spent up to now is 40.7 secs Computing kpt #: 265 total cpu time spent up to now is 40.9 secs Computing kpt #: 266 total cpu time spent up to now is 41.0 secs Computing kpt #: 267 total cpu time spent up to now is 41.2 secs Computing kpt #: 268 total cpu time spent up to now is 41.3 secs Computing kpt #: 269 total cpu time spent up to now is 41.5 secs Computing kpt #: 270 total cpu time spent up to now is 41.7 secs Computing kpt #: 271 total cpu time spent up to now is 41.8 secs Computing kpt #: 272 total cpu time spent up to now is 42.0 secs Computing kpt #: 273 total cpu time spent up to now is 42.1 secs Computing kpt #: 274 total cpu time spent up to now is 42.3 secs Computing kpt #: 275 total cpu time spent up to now is 42.4 secs Computing kpt #: 276 total cpu time spent up to now is 42.6 secs Computing kpt #: 277 total cpu time spent up to now is 42.7 secs Computing kpt #: 278 total cpu time spent up to now is 42.8 secs Computing kpt #: 279 total cpu time spent up to now is 43.0 secs Computing kpt #: 280 total cpu time spent up to now is 43.1 secs Computing kpt #: 281 total cpu time spent up to now is 43.3 secs Computing kpt #: 282 total cpu time spent up to now is 43.4 secs Computing kpt #: 283 total cpu time spent up to now is 43.6 secs Computing kpt #: 284 total cpu time spent up to now is 43.7 secs Computing kpt #: 285 total cpu time spent up to now is 43.9 secs Computing kpt #: 286 total cpu time spent up to now is 44.0 secs Computing kpt #: 287 total cpu time spent up to now is 44.1 secs Computing kpt #: 288 total cpu time spent up to now is 44.3 secs Computing kpt #: 289 total cpu time spent up to now is 44.4 secs Computing kpt #: 290 total cpu time spent up to now is 44.6 secs Computing kpt #: 291 total cpu time spent up to now is 44.7 secs Computing kpt #: 292 total cpu time spent up to now is 44.9 secs Computing kpt #: 293 total cpu time spent up to now is 45.0 secs Computing kpt #: 294 total cpu time spent up to now is 45.2 secs Computing kpt #: 295 total cpu time spent up to now is 45.3 secs Computing kpt #: 296 total cpu time spent up to now is 45.4 secs Computing kpt #: 297 total cpu time spent up to now is 45.6 secs Computing kpt #: 298 total cpu time spent up to now is 45.7 secs Computing kpt #: 299 total cpu time spent up to now is 45.9 secs Computing kpt #: 300 total cpu time spent up to now is 46.0 secs Computing kpt #: 301 total cpu time spent up to now is 46.2 secs Computing kpt #: 302 total cpu time spent up to now is 46.3 secs Computing kpt #: 303 total cpu time spent up to now is 46.4 secs Computing kpt #: 304 total cpu time spent up to now is 46.6 secs Computing kpt #: 305 total cpu time spent up to now is 46.7 secs Computing kpt #: 306 total cpu time spent up to now is 46.8 secs Computing kpt #: 307 total cpu time spent up to now is 47.0 secs Computing kpt #: 308 total cpu time spent up to now is 47.1 secs Computing kpt #: 309 total cpu time spent up to now is 47.3 secs Computing kpt #: 310 total cpu time spent up to now is 47.4 secs Computing kpt #: 311 total cpu time spent up to now is 47.5 secs Computing kpt #: 312 total cpu time spent up to now is 47.7 secs Computing kpt #: 313 total cpu time spent up to now is 47.8 secs Computing kpt #: 314 total cpu time spent up to now is 48.0 secs Computing kpt #: 315 total cpu time spent up to now is 48.1 secs Computing kpt #: 316 total cpu time spent up to now is 48.2 secs Computing kpt #: 317 total cpu time spent up to now is 48.4 secs Computing kpt #: 318 total cpu time spent up to now is 48.5 secs Computing kpt #: 319 total cpu time spent up to now is 48.7 secs Computing kpt #: 320 total cpu time spent up to now is 48.8 secs Computing kpt #: 321 total cpu time spent up to now is 49.0 secs Computing kpt #: 322 total cpu time spent up to now is 49.1 secs Computing kpt #: 323 total cpu time spent up to now is 49.3 secs Computing kpt #: 324 total cpu time spent up to now is 49.4 secs Computing kpt #: 325 total cpu time spent up to now is 49.6 secs Computing kpt #: 326 total cpu time spent up to now is 49.7 secs Computing kpt #: 327 total cpu time spent up to now is 49.9 secs Computing kpt #: 328 total cpu time spent up to now is 50.0 secs Computing kpt #: 329 total cpu time spent up to now is 50.2 secs Computing kpt #: 330 total cpu time spent up to now is 50.3 secs Computing kpt #: 331 total cpu time spent up to now is 50.5 secs Computing kpt #: 332 total cpu time spent up to now is 50.6 secs Computing kpt #: 333 total cpu time spent up to now is 50.8 secs Computing kpt #: 334 total cpu time spent up to now is 50.9 secs Computing kpt #: 335 total cpu time spent up to now is 51.1 secs Computing kpt #: 336 total cpu time spent up to now is 51.3 secs Computing kpt #: 337 total cpu time spent up to now is 51.4 secs Computing kpt #: 338 total cpu time spent up to now is 51.6 secs Computing kpt #: 339 total cpu time spent up to now is 51.7 secs Computing kpt #: 340 total cpu time spent up to now is 51.9 secs Computing kpt #: 341 total cpu time spent up to now is 52.1 secs Computing kpt #: 342 total cpu time spent up to now is 52.2 secs Computing kpt #: 343 total cpu time spent up to now is 52.4 secs Computing kpt #: 344 total cpu time spent up to now is 52.6 secs Computing kpt #: 345 total cpu time spent up to now is 52.8 secs Computing kpt #: 346 total cpu time spent up to now is 53.0 secs Computing kpt #: 347 total cpu time spent up to now is 53.1 secs Computing kpt #: 348 total cpu time spent up to now is 53.3 secs Computing kpt #: 349 total cpu time spent up to now is 53.4 secs Computing kpt #: 350 total cpu time spent up to now is 53.6 secs Computing kpt #: 351 total cpu time spent up to now is 53.7 secs Computing kpt #: 352 total cpu time spent up to now is 53.9 secs Computing kpt #: 353 total cpu time spent up to now is 54.0 secs Computing kpt #: 354 total cpu time spent up to now is 54.2 secs Computing kpt #: 355 total cpu time spent up to now is 54.3 secs Computing kpt #: 356 total cpu time spent up to now is 54.5 secs Computing kpt #: 357 total cpu time spent up to now is 54.6 secs Computing kpt #: 358 total cpu time spent up to now is 54.8 secs Computing kpt #: 359 total cpu time spent up to now is 54.9 secs Computing kpt #: 360 total cpu time spent up to now is 55.1 secs Computing kpt #: 361 total cpu time spent up to now is 55.2 secs Computing kpt #: 362 total cpu time spent up to now is 55.4 secs Computing kpt #: 363 total cpu time spent up to now is 55.5 secs Computing kpt #: 364 total cpu time spent up to now is 55.7 secs Computing kpt #: 365 total cpu time spent up to now is 55.9 secs Computing kpt #: 366 total cpu time spent up to now is 56.1 secs Computing kpt #: 367 total cpu time spent up to now is 56.3 secs Computing kpt #: 368 total cpu time spent up to now is 56.5 secs Computing kpt #: 369 total cpu time spent up to now is 56.7 secs Computing kpt #: 370 total cpu time spent up to now is 56.9 secs Computing kpt #: 371 total cpu time spent up to now is 57.1 secs Computing kpt #: 372 total cpu time spent up to now is 57.3 secs Computing kpt #: 373 total cpu time spent up to now is 57.5 secs Computing kpt #: 374 total cpu time spent up to now is 57.7 secs Computing kpt #: 375 total cpu time spent up to now is 57.9 secs Computing kpt #: 376 total cpu time spent up to now is 58.0 secs Computing kpt #: 377 total cpu time spent up to now is 58.2 secs Computing kpt #: 378 total cpu time spent up to now is 58.4 secs Computing kpt #: 379 total cpu time spent up to now is 58.6 secs Computing kpt #: 380 total cpu time spent up to now is 58.7 secs Computing kpt #: 381 total cpu time spent up to now is 58.9 secs Computing kpt #: 382 total cpu time spent up to now is 59.1 secs Computing kpt #: 383 total cpu time spent up to now is 59.3 secs Computing kpt #: 384 total cpu time spent up to now is 59.5 secs Computing kpt #: 385 total cpu time spent up to now is 59.6 secs Computing kpt #: 386 total cpu time spent up to now is 59.8 secs Computing kpt #: 387 total cpu time spent up to now is 60.0 secs Computing kpt #: 388 total cpu time spent up to now is 60.1 secs Computing kpt #: 389 total cpu time spent up to now is 60.3 secs Computing kpt #: 390 total cpu time spent up to now is 60.5 secs Computing kpt #: 391 total cpu time spent up to now is 60.6 secs Computing kpt #: 392 total cpu time spent up to now is 60.8 secs Computing kpt #: 393 total cpu time spent up to now is 60.9 secs Computing kpt #: 394 total cpu time spent up to now is 61.1 secs Computing kpt #: 395 total cpu time spent up to now is 61.3 secs Computing kpt #: 396 total cpu time spent up to now is 61.4 secs Computing kpt #: 397 total cpu time spent up to now is 61.6 secs Computing kpt #: 398 total cpu time spent up to now is 61.7 secs Computing kpt #: 399 total cpu time spent up to now is 61.9 secs Computing kpt #: 400 total cpu time spent up to now is 62.1 secs Computing kpt #: 401 total cpu time spent up to now is 62.3 secs Computing kpt #: 402 total cpu time spent up to now is 62.4 secs Computing kpt #: 403 total cpu time spent up to now is 62.6 secs Computing kpt #: 404 total cpu time spent up to now is 62.7 secs Computing kpt #: 405 total cpu time spent up to now is 62.9 secs Computing kpt #: 406 total cpu time spent up to now is 63.0 secs Computing kpt #: 407 total cpu time spent up to now is 63.2 secs Computing kpt #: 408 total cpu time spent up to now is 63.3 secs ethr = 8.33E-08, avg # of iterations = 11.4 total cpu time spent up to now is 63.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0558 -6.0558 0.7090 0.7090 1.9961 1.9961 1.9980 1.9980 7.2135 7.2135 8.0973 8.0973 8.0975 8.0975 8.8208 8.8208 k = 0.0111 0.0064-0.0000 ( 5291 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0553 -6.0553 0.7090 0.7090 1.9925 1.9925 1.9958 1.9958 7.2173 7.2173 8.0982 8.0982 8.1016 8.1016 8.8219 8.8219 k = 0.0222 0.0128-0.0000 ( 5279 PWs) bands (ev): -41.8259 -41.8259 -41.7764 -41.7764 -6.0537 -6.0537 0.7092 0.7092 1.9801 1.9801 1.9909 1.9909 7.2285 7.2285 8.1008 8.1008 8.1142 8.1142 8.8253 8.8253 k = 0.0333 0.0192-0.0000 ( 5271 PWs) bands (ev): -41.8258 -41.8258 -41.7764 -41.7764 -6.0510 -6.0510 0.7096 0.7096 1.9594 1.9594 1.9832 1.9832 7.2466 7.2466 8.1054 8.1054 8.1351 8.1351 8.8308 8.8308 k = 0.0444 0.0257-0.0000 ( 5275 PWs) bands (ev): -41.8257 -41.8257 -41.7765 -41.7765 -6.0473 -6.0473 0.7100 0.7100 1.9307 1.9307 1.9725 1.9725 7.2710 7.2710 8.1125 8.1125 8.1643 8.1643 8.8386 8.8386 k = 0.0556 0.0321-0.0000 ( 5275 PWs) bands (ev): -41.8256 -41.8256 -41.7766 -41.7766 -6.0426 -6.0426 0.7106 0.7106 1.8946 1.8946 1.9589 1.9589 7.3004 7.3004 8.1229 8.1229 8.2016 8.2016 8.8487 8.8487 k = 0.0667 0.0385-0.0000 ( 5275 PWs) bands (ev): -41.8255 -41.8255 -41.7768 -41.7768 -6.0368 -6.0368 0.7113 0.7113 1.8514 1.8514 1.9427 1.9427 7.3335 7.3335 8.1376 8.1376 8.2470 8.2470 8.8609 8.8609 k = 0.0778 0.0449-0.0000 ( 5267 PWs) bands (ev): -41.8253 -41.8253 -41.7769 -41.7769 -6.0300 -6.0300 0.7121 0.7121 1.8017 1.8017 1.9238 1.9238 7.3687 7.3687 8.1579 8.1579 8.3001 8.3001 8.8754 8.8754 k = 0.0889 0.0513-0.0000 ( 5259 PWs) bands (ev): -41.8251 -41.8251 -41.7771 -41.7771 -6.0222 -6.0222 0.7130 0.7130 1.7461 1.7461 1.9026 1.9026 7.4039 7.4039 8.1851 8.1851 8.3609 8.3609 8.8921 8.8921 k = 0.1000 0.0577-0.0000 ( 5257 PWs) bands (ev): -41.8248 -41.8248 -41.7773 -41.7773 -6.0135 -6.0135 0.7140 0.7140 1.6853 1.6853 1.8793 1.8793 7.4371 7.4371 8.2207 8.2207 8.4290 8.4290 8.9110 8.9110 k = 0.1111 0.0642-0.0000 ( 5261 PWs) bands (ev): -41.8246 -41.8246 -41.7776 -41.7776 -6.0038 -6.0038 0.7150 0.7150 1.6197 1.6197 1.8539 1.8539 7.4667 7.4667 8.2661 8.2661 8.5044 8.5044 8.9321 8.9321 k = 0.1222 0.0706-0.0000 ( 5261 PWs) bands (ev): -41.8243 -41.8243 -41.7778 -41.7778 -5.9931 -5.9931 0.7161 0.7161 1.5501 1.5501 1.8268 1.8268 7.4912 7.4912 8.3221 8.3221 8.5867 8.5867 8.9554 8.9554 k = 0.1333 0.0770-0.0000 ( 5249 PWs) bands (ev): -41.8240 -41.8240 -41.7781 -41.7781 -5.9816 -5.9816 0.7172 0.7172 1.4770 1.4770 1.7981 1.7981 7.5099 7.5099 8.3890 8.3890 8.6758 8.6758 8.9809 8.9809 k = 0.1444 0.0834-0.0000 ( 5245 PWs) bands (ev): -41.8236 -41.8236 -41.7784 -41.7784 -5.9693 -5.9693 0.7183 0.7183 1.4011 1.4011 1.7680 1.7680 7.5227 7.5227 8.4665 8.4665 8.7713 8.7713 9.0086 9.0086 k = 0.1556 0.0898-0.0000 ( 5241 PWs) bands (ev): -41.8233 -41.8233 -41.7787 -41.7787 -5.9561 -5.9561 0.7193 0.7193 1.3230 1.3230 1.7369 1.7369 7.5299 7.5299 8.5538 8.5538 8.8731 8.8731 9.0385 9.0385 k = 0.1667 0.0962-0.0000 ( 5243 PWs) bands (ev): -41.8229 -41.8229 -41.7791 -41.7791 -5.9421 -5.9421 0.7201 0.7201 1.2431 1.2431 1.7049 1.7049 7.5322 7.5322 8.6499 8.6499 8.9808 8.9808 9.0705 9.0705 k = 0.1778 0.1026-0.0000 ( 5243 PWs) bands (ev): -41.8225 -41.8225 -41.7794 -41.7794 -5.9274 -5.9274 0.7205 0.7205 1.1623 1.1623 1.6721 1.6721 7.5303 7.5303 8.7537 8.7537 9.0943 9.0943 9.1047 9.1047 k = 0.1889 0.1091-0.0000 ( 5243 PWs) bands (ev): -41.8221 -41.8221 -41.7798 -41.7798 -5.9120 -5.9120 0.7203 0.7203 1.0813 1.0813 1.6389 1.6389 7.5248 7.5248 8.8642 8.8642 9.1411 9.1411 9.2133 9.2133 k = 0.2000 0.1155-0.0000 ( 5239 PWs) bands (ev): -41.8216 -41.8216 -41.7803 -41.7803 -5.8960 -5.8960 0.7186 0.7186 1.0011 1.0011 1.6053 1.6053 7.5165 7.5165 8.9804 8.9804 9.1795 9.1795 9.3375 9.3375 k = 0.2111 0.1219-0.0000 ( 5241 PWs) bands (ev): -41.8211 -41.8211 -41.7807 -41.7807 -5.8795 -5.8795 0.7139 0.7139 0.9239 0.9239 1.5717 1.5717 7.5060 7.5060 9.1016 9.1016 9.2201 9.2201 9.4668 9.4668 k = 0.2222 0.1283-0.0000 ( 5235 PWs) bands (ev): -41.8207 -41.8207 -41.7811 -41.7811 -5.8624 -5.8624 0.7017 0.7017 0.8544 0.8544 1.5380 1.5380 7.4936 7.4936 9.2270 9.2270 9.2628 9.2628 9.6008 9.6008 k = 0.2333 0.1347-0.0000 ( 5241 PWs) bands (ev): -41.8202 -41.8202 -41.7816 -41.7816 -5.8449 -5.8449 0.6714 0.6714 0.8036 0.8036 1.5046 1.5046 7.4798 7.4798 9.3076 9.3076 9.3559 9.3559 9.7394 9.7394 k = 0.2444 0.1411-0.0000 ( 5229 PWs) bands (ev): -41.8196 -41.8196 -41.7821 -41.7821 -5.8270 -5.8270 0.6163 0.6163 0.7784 0.7784 1.4716 1.4716 7.4650 7.4650 9.3545 9.3545 9.4879 9.4879 9.8823 9.8823 k = 0.2556 0.1475-0.0000 ( 5229 PWs) bands (ev): -41.8191 -41.8191 -41.7826 -41.7826 -5.8088 -5.8088 0.5470 0.5470 0.7686 0.7686 1.4390 1.4390 7.4494 7.4494 9.4034 9.4034 9.6224 9.6224 10.0293 10.0293 k = 0.2667 0.1540-0.0000 ( 5231 PWs) bands (ev): -41.8185 -41.8185 -41.7831 -41.7831 -5.7904 -5.7904 0.4730 0.4730 0.7651 0.7651 1.4071 1.4071 7.4332 7.4332 9.4544 9.4544 9.7590 9.7590 10.1802 10.1802 k = 0.2778 0.1604-0.0000 ( 5219 PWs) bands (ev): -41.8180 -41.8180 -41.7836 -41.7836 -5.7719 -5.7719 0.3981 0.3981 0.7641 0.7641 1.3760 1.3760 7.4167 7.4167 9.5073 9.5073 9.8973 9.8973 10.3346 10.3346 k = 0.2889 0.1668-0.0000 ( 5223 PWs) bands (ev): -41.8174 -41.8174 -41.7841 -41.7841 -5.7533 -5.7533 0.3239 0.3239 0.7643 0.7643 1.3458 1.3458 7.4001 7.4001 9.5623 9.5623 10.0367 10.0367 10.4925 10.4925 k = 0.3000 0.1732-0.0000 ( 5219 PWs) bands (ev): -41.8168 -41.8168 -41.7847 -41.7847 -5.7348 -5.7348 0.2513 0.2513 0.7652 0.7652 1.3165 1.3165 7.3836 7.3836 9.6193 9.6193 10.1770 10.1770 10.6534 10.6534 k = 0.3111 0.1796-0.0000 ( 5217 PWs) bands (ev): -41.8162 -41.8162 -41.7852 -41.7852 -5.7165 -5.7165 0.1808 0.1808 0.7665 0.7665 1.2883 1.2883 7.3672 7.3672 9.6781 9.6781 10.3177 10.3177 10.8172 10.8172 k = 0.3222 0.1860-0.0000 ( 5221 PWs) bands (ev): -41.8157 -41.8157 -41.7858 -41.7858 -5.6984 -5.6984 0.1127 0.1127 0.7680 0.7680 1.2614 1.2614 7.3511 7.3511 9.7389 9.7389 10.4584 10.4584 10.9835 10.9835 k = 0.3333 0.1925-0.0000 ( 5231 PWs) bands (ev): -41.8151 -41.8151 -41.7864 -41.7864 -5.6807 -5.6807 0.0473 0.0473 0.7697 0.7697 1.2356 1.2356 7.3355 7.3355 9.8016 9.8016 10.5986 10.5986 11.1520 11.1520 k = 0.3444 0.1989-0.0000 ( 5228 PWs) bands (ev): -41.8145 -41.8145 -41.7869 -41.7869 -5.6634 -5.6634 -0.0150 -0.0150 0.7714 0.7714 1.2112 1.2112 7.3204 7.3204 9.8661 9.8661 10.7378 10.7378 11.3223 11.3223 k = 0.3556 0.2053-0.0000 ( 5226 PWs) bands (ev): -41.8139 -41.8139 -41.7875 -41.7875 -5.6467 -5.6467 -0.0741 -0.0741 0.7731 0.7731 1.1882 1.1882 7.3059 7.3059 9.9324 9.9324 10.8754 10.8754 11.4939 11.4939 k = 0.3667 0.2117-0.0000 ( 5226 PWs) bands (ev): -41.8133 -41.8133 -41.7881 -41.7881 -5.6306 -5.6306 -0.1297 -0.1297 0.7747 0.7747 1.1667 1.1667 7.2922 7.2922 10.0005 10.0005 11.0108 11.0108 11.6663 11.6663 k = 0.3778 0.2181-0.0000 ( 5226 PWs) bands (ev): -41.8127 -41.8127 -41.7886 -41.7886 -5.6154 -5.6154 -0.1817 -0.1817 0.7763 0.7763 1.1467 1.1467 7.2792 7.2792 10.0703 10.0703 11.1431 11.1431 11.8390 11.8390 k = 0.3889 0.2245-0.0000 ( 5226 PWs) bands (ev): -41.8122 -41.8122 -41.7891 -41.7891 -5.6010 -5.6010 -0.2298 -0.2298 0.7779 0.7779 1.1283 1.1283 7.2672 7.2672 10.1418 10.1418 11.2715 11.2715 11.8556 11.8556 k = 0.4000 0.2309-0.0000 ( 5226 PWs) bands (ev): -41.8116 -41.8116 -41.7896 -41.7896 -5.5877 -5.5877 -0.2739 -0.2739 0.7793 0.7793 1.1115 1.1115 7.2561 7.2561 10.2149 10.2149 11.3950 11.3950 11.7638 11.7638 k = 0.4111 0.2374-0.0000 ( 5232 PWs) bands (ev): -41.8111 -41.8111 -41.7901 -41.7901 -5.5754 -5.5754 -0.3138 -0.3138 0.7807 0.7807 1.0964 1.0964 7.2460 7.2460 10.2895 10.2895 11.5123 11.5123 11.6721 11.6721 k = 0.4222 0.2438-0.0000 ( 5226 PWs) bands (ev): -41.8107 -41.8107 -41.7906 -41.7906 -5.5643 -5.5643 -0.3494 -0.3494 0.7819 0.7819 1.0830 1.0830 7.2370 7.2370 10.3656 10.3656 11.5809 11.5809 11.6221 11.6221 k = 0.4333 0.2502-0.0000 ( 5226 PWs) bands (ev): -41.8102 -41.8102 -41.7910 -41.7910 -5.5545 -5.5545 -0.3805 -0.3805 0.7829 0.7829 1.0713 1.0713 7.2291 7.2291 10.4429 10.4429 11.4902 11.4902 11.7228 11.7228 k = 0.4444 0.2566-0.0000 ( 5222 PWs) bands (ev): -41.8098 -41.8098 -41.7914 -41.7914 -5.5461 -5.5461 -0.4070 -0.4070 0.7839 0.7839 1.0613 1.0613 7.2223 7.2223 10.5214 10.5214 11.4003 11.4003 11.8126 11.8126 k = 0.4556 0.2630-0.0000 ( 5222 PWs) bands (ev): -41.8095 -41.8095 -41.7917 -41.7917 -5.5391 -5.5391 -0.4289 -0.4289 0.7846 0.7846 1.0531 1.0531 7.2168 7.2168 10.6007 10.6007 11.3116 11.3116 11.8896 11.8896 k = 0.4667 0.2694-0.0000 ( 5216 PWs) bands (ev): -41.8092 -41.8092 -41.7919 -41.7919 -5.5336 -5.5336 -0.4460 -0.4460 0.7852 0.7852 1.0468 1.0468 7.2124 7.2124 10.6802 10.6802 11.2248 11.2248 11.9521 11.9521 k = 0.4778 0.2758-0.0000 ( 5220 PWs) bands (ev): -41.8090 -41.8090 -41.7921 -41.7921 -5.5296 -5.5296 -0.4582 -0.4582 0.7857 0.7857 1.0422 1.0422 7.2093 7.2093 10.7583 10.7583 11.1414 11.1414 11.9982 11.9982 k = 0.4889 0.2823-0.0000 ( 5234 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5272 -5.5272 -0.4656 -0.4656 0.7859 0.7859 1.0395 1.0395 7.2074 7.2074 10.8292 10.8292 11.0673 11.0673 12.0266 12.0266 k = 0.5000 0.2887-0.0000 ( 5246 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5264 -5.5264 -0.4680 -0.4680 0.7860 0.7860 1.0386 1.0386 7.2068 7.2068 10.8662 10.8662 11.0293 11.0293 12.0361 12.0361 k = 0.5000 0.2887-0.0000 ( 5246 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5264 -5.5264 -0.4680 -0.4680 0.7860 0.7860 1.0386 1.0386 7.2068 7.2068 10.8662 10.8662 11.0293 11.0293 12.0361 12.0361 k = 0.4936 0.2998-0.0000 ( 5238 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5262 -5.5262 -0.4674 -0.4674 0.7860 0.7860 1.0355 1.0355 7.2132 7.2132 10.8670 10.8670 11.0305 11.0305 12.0324 12.0324 k = 0.4872 0.3109-0.0000 ( 5226 PWs) bands (ev): -41.8088 -41.8088 -41.7924 -41.7924 -5.5255 -5.5255 -0.4653 -0.4653 0.7860 0.7860 1.0262 1.0262 7.2323 7.2323 10.8693 10.8693 11.0340 11.0340 12.0212 12.0212 k = 0.4808 0.3220-0.0000 ( 5222 PWs) bands (ev): -41.8088 -41.8088 -41.7924 -41.7924 -5.5243 -5.5243 -0.4618 -0.4618 0.7859 0.7859 1.0110 1.0110 7.2641 7.2641 10.8733 10.8733 11.0398 11.0398 12.0027 12.0027 k = 0.4744 0.3331-0.0000 ( 5228 PWs) bands (ev): -41.8087 -41.8087 -41.7925 -41.7925 -5.5226 -5.5226 -0.4570 -0.4570 0.7859 0.7859 0.9900 0.9900 7.3082 7.3082 10.8788 10.8788 11.0479 11.0479 11.9771 11.9771 k = 0.4679 0.3442-0.0000 ( 5228 PWs) bands (ev): -41.8085 -41.8085 -41.7926 -41.7926 -5.5204 -5.5204 -0.4508 -0.4508 0.7858 0.7858 0.9635 0.9635 7.3643 7.3643 10.8858 10.8858 11.0584 11.0584 11.9447 11.9447 k = 0.4615 0.3553-0.0000 ( 5236 PWs) bands (ev): -41.8084 -41.8084 -41.7928 -41.7928 -5.5179 -5.5179 -0.4433 -0.4433 0.7857 0.7857 0.9320 0.9320 7.4321 7.4321 10.8944 10.8944 11.0712 11.0712 11.9058 11.9058 k = 0.4551 0.3664-0.0000 ( 5228 PWs) bands (ev): -41.8082 -41.8082 -41.7929 -41.7929 -5.5149 -5.5149 -0.4343 -0.4343 0.7856 0.7856 0.8960 0.8960 7.5111 7.5111 10.9046 10.9046 11.0862 11.0862 11.8609 11.8609 k = 0.4487 0.3775-0.0000 ( 5242 PWs) bands (ev): -41.8080 -41.8080 -41.7932 -41.7932 -5.5116 -5.5116 -0.4241 -0.4241 0.7855 0.7855 0.8558 0.8558 7.6008 7.6008 10.9163 10.9163 11.1036 11.1036 11.8104 11.8104 k = 0.4423 0.3886-0.0000 ( 5234 PWs) bands (ev): -41.8078 -41.8078 -41.7934 -41.7934 -5.5079 -5.5079 -0.4124 -0.4124 0.7854 0.7854 0.8120 0.8120 7.7007 7.7007 10.9295 10.9295 11.1232 11.1232 11.7547 11.7547 k = 0.4359 0.3997-0.0000 ( 5242 PWs) bands (ev): -41.8075 -41.8075 -41.7936 -41.7936 -5.5039 -5.5039 -0.3994 -0.3994 0.7652 0.7652 0.7853 0.7853 7.8103 7.8103 10.9442 10.9442 11.1451 11.1451 11.6943 11.6943 k = 0.4295 0.4108-0.0000 ( 5244 PWs) bands (ev): -41.8073 -41.8073 -41.7939 -41.7939 -5.4997 -5.4997 -0.3851 -0.3851 0.7158 0.7158 0.7851 0.7851 7.9290 7.9290 10.9604 10.9604 11.1692 11.1692 11.6296 11.6296 k = 0.4231 0.4219-0.0000 ( 5236 PWs) bands (ev): -41.8070 -41.8070 -41.7942 -41.7942 -5.4953 -5.4953 -0.3694 -0.3694 0.6645 0.6645 0.7850 0.7850 8.0563 8.0563 10.9780 10.9780 11.1955 11.1955 11.5611 11.5611 k = 0.4167 0.4330-0.0000 ( 5230 PWs) bands (ev): -41.8066 -41.8066 -41.7945 -41.7945 -5.4907 -5.4907 -0.3524 -0.3524 0.6117 0.6117 0.7849 0.7849 8.1916 8.1916 10.9970 10.9970 11.2241 11.2241 11.4892 11.4892 k = 0.4103 0.4441-0.0000 ( 5234 PWs) bands (ev): -41.8063 -41.8063 -41.7948 -41.7948 -5.4861 -5.4861 -0.3340 -0.3340 0.5579 0.5579 0.7847 0.7847 8.3345 8.3345 11.0173 11.0173 11.2548 11.2548 11.4144 11.4144 k = 0.4038 0.4552-0.0000 ( 5228 PWs) bands (ev): -41.8059 -41.8059 -41.7952 -41.7952 -5.4814 -5.4814 -0.3144 -0.3144 0.5036 0.5036 0.7846 0.7846 8.4844 8.4844 11.0390 11.0390 11.2876 11.2876 11.3370 11.3370 k = 0.3974 0.4663-0.0000 ( 5236 PWs) bands (ev): -41.8055 -41.8055 -41.7956 -41.7956 -5.4767 -5.4767 -0.2934 -0.2934 0.4492 0.4492 0.7845 0.7845 8.6409 8.6409 11.0618 11.0618 11.2575 11.2575 11.3226 11.3226 k = 0.3910 0.4774-0.0000 ( 5236 PWs) bands (ev): -41.8051 -41.8051 -41.7960 -41.7960 -5.4721 -5.4721 -0.2712 -0.2712 0.3952 0.3952 0.7843 0.7843 8.8034 8.8034 11.0858 11.0858 11.1760 11.1760 11.3596 11.3596 k = 0.3846 0.4885-0.0000 ( 5232 PWs) bands (ev): -41.8047 -41.8047 -41.7964 -41.7964 -5.4677 -5.4677 -0.2477 -0.2477 0.3420 0.3420 0.7842 0.7842 8.9715 8.9715 11.0931 11.0931 11.1107 11.1107 11.3987 11.3987 k = 0.3782 0.4996-0.0000 ( 5232 PWs) bands (ev): -41.8042 -41.8042 -41.7969 -41.7969 -5.4636 -5.4636 -0.2229 -0.2229 0.2899 0.2899 0.7841 0.7841 9.1448 9.1448 11.0090 11.0090 11.1364 11.1364 11.3395 11.3395 k = 0.3718 0.5107-0.0000 ( 5238 PWs) bands (ev): -41.8037 -41.8037 -41.7973 -41.7973 -5.4598 -5.4598 -0.1968 -0.1968 0.2394 0.2394 0.7840 0.7840 9.3226 9.3226 10.9240 10.9240 11.1627 11.1627 11.2183 11.2183 k = 0.3654 0.5218-0.0000 ( 5226 PWs) bands (ev): -41.8032 -41.8032 -41.7978 -41.7978 -5.4563 -5.4563 -0.1696 -0.1696 0.1907 0.1907 0.7839 0.7839 9.5046 9.5046 10.8383 10.8383 11.0985 11.0985 11.1890 11.1890 k = 0.3590 0.5329-0.0000 ( 5228 PWs) bands (ev): -41.8027 -41.8027 -41.7983 -41.7983 -5.4533 -5.4533 -0.1411 -0.1411 0.1441 0.1441 0.7838 0.7838 9.6901 9.6901 10.7522 10.7522 10.9804 10.9804 11.2148 11.2148 k = 0.3526 0.5440-0.0000 ( 5226 PWs) bands (ev): -41.8022 -41.8022 -41.7989 -41.7989 -5.4509 -5.4509 -0.1114 -0.1114 0.1000 0.1000 0.7837 0.7837 9.8783 9.8783 10.6660 10.6660 10.8644 10.8644 11.2392 11.2392 k = 0.3462 0.5551-0.0000 ( 5226 PWs) bands (ev): -41.8017 -41.8017 -41.7994 -41.7994 -5.4491 -5.4491 -0.0805 -0.0805 0.0585 0.0585 0.7837 0.7837 10.0679 10.0679 10.5798 10.5798 10.7514 10.7514 11.2606 11.2606 k = 0.3397 0.5662-0.0000 ( 5222 PWs) bands (ev): -41.8011 -41.8011 -41.8000 -41.8000 -5.4479 -5.4479 -0.0485 -0.0485 0.0200 0.0200 0.7836 0.7836 10.2550 10.2550 10.4938 10.4938 10.6448 10.6448 11.2764 11.2764 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4475 -5.4475 -0.0159 -0.0159 -0.0148 -0.0148 0.7836 0.7836 10.4076 10.4076 10.4089 10.4089 10.5753 10.5753 11.2828 11.2828 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4475 -5.4475 -0.0159 -0.0159 -0.0148 -0.0148 0.7836 0.7836 10.4076 10.4076 10.4089 10.4089 10.5753 10.5753 11.2828 11.2828 k = 0.3269 0.5662-0.0000 ( 5216 PWs) bands (ev): -41.8011 -41.8011 -41.7999 -41.7999 -5.4479 -5.4479 -0.0473 -0.0473 0.0189 0.0189 0.7836 0.7836 10.3233 10.3233 10.3814 10.3814 10.6887 10.6887 11.2746 11.2746 k = 0.3205 0.5551-0.0000 ( 5224 PWs) bands (ev): -41.8017 -41.8017 -41.7993 -41.7993 -5.4492 -5.4492 -0.0758 -0.0758 0.0543 0.0543 0.7837 0.7837 10.2390 10.2390 10.2839 10.2839 10.8746 10.8746 11.2479 11.2479 k = 0.3141 0.5440-0.0000 ( 5228 PWs) bands (ev): -41.8023 -41.8023 -41.7987 -41.7987 -5.4514 -5.4514 -0.1006 -0.1006 0.0906 0.0906 0.7838 0.7838 10.1557 10.1557 10.1806 10.1806 11.0673 11.0673 11.2025 11.2025 k = 0.3077 0.5329-0.0000 ( 5230 PWs) bands (ev): -41.8029 -41.8029 -41.7981 -41.7981 -5.4546 -5.4546 -0.1215 -0.1215 0.1280 0.1280 0.7839 0.7839 10.0732 10.0732 10.0772 10.0772 11.1426 11.1426 11.2599 11.2599 k = 0.3013 0.5218-0.0000 ( 5234 PWs) bands (ev): -41.8036 -41.8036 -41.7975 -41.7975 -5.4588 -5.4588 -0.1385 -0.1385 0.1663 0.1663 0.7841 0.7841 9.9750 9.9750 9.9920 9.9920 11.0731 11.0731 11.4496 11.4496 k = 0.2949 0.5107-0.0000 ( 5224 PWs) bands (ev): -41.8042 -41.8042 -41.7969 -41.7969 -5.4640 -5.4640 -0.1514 -0.1514 0.2055 0.2055 0.7844 0.7844 9.8744 9.8744 9.9120 9.9120 10.9980 10.9980 11.6343 11.6343 k = 0.2885 0.4996-0.0000 ( 5226 PWs) bands (ev): -41.8049 -41.8049 -41.7962 -41.7962 -5.4703 -5.4703 -0.1601 -0.1601 0.2456 0.2456 0.7848 0.7848 9.7757 9.7757 9.8332 9.8332 10.9196 10.9196 11.8133 11.8133 k = 0.2821 0.4885-0.0000 ( 5236 PWs) bands (ev): -41.8055 -41.8055 -41.7956 -41.7956 -5.4776 -5.4776 -0.1647 -0.1647 0.2864 0.2864 0.7853 0.7853 9.6787 9.6787 9.7559 9.7559 10.8397 10.8397 11.8554 11.8554 k = 0.2756 0.4774-0.0000 ( 5232 PWs) bands (ev): -41.8062 -41.8062 -41.7949 -41.7949 -5.4860 -5.4860 -0.1650 -0.1650 0.3279 0.3279 0.7860 0.7860 9.5838 9.5838 9.6800 9.6800 10.7591 10.7591 11.9007 11.9007 k = 0.2692 0.4663-0.0000 ( 5228 PWs) bands (ev): -41.8068 -41.8068 -41.7943 -41.7943 -5.4954 -5.4954 -0.1610 -0.1610 0.3699 0.3699 0.7870 0.7870 9.4908 9.4908 9.6056 9.6056 10.6786 10.6786 11.9484 11.9484 k = 0.2628 0.4552-0.0000 ( 5232 PWs) bands (ev): -41.8075 -41.8075 -41.7936 -41.7936 -5.5059 -5.5059 -0.1527 -0.1527 0.4124 0.4124 0.7884 0.7884 9.3998 9.3998 9.5329 9.5329 10.5985 10.5985 11.9982 11.9982 k = 0.2564 0.4441-0.0000 ( 5228 PWs) bands (ev): -41.8082 -41.8082 -41.7930 -41.7930 -5.5173 -5.5173 -0.1401 -0.1401 0.4550 0.4550 0.7904 0.7904 9.3109 9.3109 9.4619 9.4619 10.5191 10.5191 12.0497 12.0497 k = 0.2500 0.4330-0.0000 ( 5228 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5298 -5.5298 -0.1233 -0.1233 0.4975 0.4975 0.7932 0.7932 9.2240 9.2240 9.3925 9.3925 10.4408 10.4408 12.1028 12.1028 k = 0.2436 0.4219-0.0000 ( 5228 PWs) bands (ev): -41.8095 -41.8095 -41.7917 -41.7917 -5.5432 -5.5432 -0.1022 -0.1022 0.5393 0.5393 0.7973 0.7973 9.1391 9.1391 9.3249 9.3249 10.3636 10.3636 12.1572 12.1572 k = 0.2372 0.4108-0.0000 ( 5220 PWs) bands (ev): -41.8102 -41.8102 -41.7910 -41.7910 -5.5574 -5.5574 -0.0770 -0.0770 0.5798 0.5798 0.8034 0.8034 9.0563 9.0563 9.2591 9.2591 10.2877 10.2877 12.2128 12.2128 k = 0.2308 0.3997-0.0000 ( 5220 PWs) bands (ev): -41.8109 -41.8109 -41.7904 -41.7904 -5.5725 -5.5725 -0.0476 -0.0476 0.6175 0.6175 0.8126 0.8126 8.9756 8.9756 9.1951 9.1951 10.2132 10.2132 12.2695 12.2695 k = 0.2244 0.3886-0.0000 ( 5222 PWs) bands (ev): -41.8116 -41.8116 -41.7897 -41.7897 -5.5883 -5.5883 -0.0142 -0.0142 0.6509 0.6509 0.8267 0.8267 8.8969 8.8969 9.1330 9.1330 10.1403 10.1403 12.3272 12.3272 k = 0.2179 0.3775-0.0000 ( 5218 PWs) bands (ev): -41.8122 -41.8122 -41.7891 -41.7891 -5.6048 -5.6048 0.0231 0.0231 0.6781 0.6781 0.8475 0.8475 8.8203 8.8203 9.0727 9.0727 10.0689 10.0689 12.3001 12.3001 k = 0.2115 0.3664-0.0000 ( 5226 PWs) bands (ev): -41.8129 -41.8129 -41.7884 -41.7884 -5.6219 -5.6219 0.0642 0.0642 0.6979 0.6979 0.8759 0.8759 8.7457 8.7457 9.0142 9.0142 9.9992 9.9992 12.1780 12.1780 k = 0.2051 0.3553-0.0000 ( 5228 PWs) bands (ev): -41.8136 -41.8136 -41.7878 -41.7878 -5.6395 -5.6395 0.1090 0.1090 0.7113 0.7113 0.9109 0.9109 8.6731 8.6731 8.9577 8.9577 9.9311 9.9311 12.0395 12.0395 k = 0.1987 0.3442-0.0000 ( 5240 PWs) bands (ev): -41.8142 -41.8142 -41.7872 -41.7872 -5.6575 -5.6575 0.1574 0.1574 0.7200 0.7200 0.9510 0.9510 8.6025 8.6025 8.9031 8.9031 9.8649 9.8649 11.8882 11.8882 k = 0.1923 0.3331-0.0000 ( 5240 PWs) bands (ev): -41.8149 -41.8149 -41.7866 -41.7866 -5.6759 -5.6759 0.2092 0.2092 0.7254 0.7254 0.9944 0.9944 8.5340 8.5340 8.8503 8.8503 9.8004 9.8004 11.7271 11.7271 k = 0.1859 0.3220-0.0000 ( 5236 PWs) bands (ev): -41.8155 -41.8155 -41.7860 -41.7860 -5.6947 -5.6947 0.2643 0.2643 0.7288 0.7288 1.0398 1.0398 8.4674 8.4674 8.7995 8.7995 9.7378 9.7378 11.5588 11.5588 k = 0.1795 0.3109-0.0000 ( 5236 PWs) bands (ev): -41.8161 -41.8161 -41.7854 -41.7854 -5.7135 -5.7135 0.3225 0.3225 0.7308 0.7308 1.0865 1.0865 8.4027 8.4027 8.7505 8.7505 9.6771 9.6771 11.3851 11.3851 k = 0.1731 0.2998-0.0000 ( 5228 PWs) bands (ev): -41.8167 -41.8167 -41.7848 -41.7848 -5.7326 -5.7326 0.3836 0.3836 0.7319 0.7319 1.1341 1.1341 8.3400 8.3400 8.7034 8.7034 9.6183 9.6183 11.2079 11.2079 k = 0.1667 0.2887-0.0000 ( 5230 PWs) bands (ev): -41.8173 -41.8173 -41.7842 -41.7842 -5.7516 -5.7516 0.4475 0.4475 0.7323 0.7323 1.1820 1.1820 8.2792 8.2792 8.6582 8.6582 9.5614 9.5614 11.0284 11.0284 k = 0.1603 0.2776-0.0000 ( 5236 PWs) bands (ev): -41.8179 -41.8179 -41.7837 -41.7837 -5.7706 -5.7706 0.5140 0.5140 0.7323 0.7323 1.2301 1.2301 8.2202 8.2202 8.6149 8.6149 9.5065 9.5065 10.8479 10.8479 k = 0.1538 0.2665-0.0000 ( 5240 PWs) bands (ev): -41.8185 -41.8185 -41.7831 -41.7831 -5.7895 -5.7895 0.5827 0.5827 0.7319 0.7319 1.2781 1.2781 8.1630 8.1630 8.5734 8.5734 9.4535 9.4535 10.6674 10.6674 k = 0.1474 0.2554-0.0000 ( 5245 PWs) bands (ev): -41.8191 -41.8191 -41.7826 -41.7826 -5.8081 -5.8081 0.6536 0.6536 0.7312 0.7312 1.3258 1.3258 8.1076 8.1076 8.5338 8.5338 9.4026 9.4026 10.4878 10.4878 k = 0.1410 0.2443-0.0000 ( 5245 PWs) bands (ev): -41.8196 -41.8196 -41.7821 -41.7821 -5.8265 -5.8265 0.7264 0.7264 0.7303 0.7303 1.3730 1.3730 8.0538 8.0538 8.4959 8.4959 9.3538 9.3538 10.3099 10.3099 k = 0.1346 0.2332-0.0000 ( 5249 PWs) bands (ev): -41.8201 -41.8201 -41.7816 -41.7816 -5.8446 -5.8446 0.7293 0.7293 0.8007 0.8007 1.4196 1.4196 8.0016 8.0016 8.4599 8.4599 9.3069 9.3069 10.1344 10.1344 k = 0.1282 0.2221-0.0000 ( 5239 PWs) bands (ev): -41.8206 -41.8206 -41.7811 -41.7811 -5.8622 -5.8622 0.7281 0.7281 0.8764 0.8764 1.4655 1.4655 7.9509 7.9509 8.4257 8.4257 9.2622 9.2622 9.9619 9.9619 k = 0.1218 0.2110-0.0000 ( 5251 PWs) bands (ev): -41.8211 -41.8211 -41.7807 -41.7807 -5.8794 -5.8794 0.7269 0.7269 0.9531 0.9531 1.5104 1.5104 7.9016 7.9016 8.3932 8.3932 9.2196 9.2196 9.7933 9.7933 k = 0.1154 0.1999-0.0000 ( 5253 PWs) bands (ev): -41.8216 -41.8216 -41.7803 -41.7803 -5.8960 -5.8960 0.7256 0.7256 1.0305 1.0305 1.5542 1.5542 7.8535 7.8535 8.3626 8.3626 9.1790 9.1790 9.6292 9.6292 k = 0.1090 0.1887-0.0000 ( 5249 PWs) bands (ev): -41.8221 -41.8221 -41.7799 -41.7799 -5.9121 -5.9121 0.7242 0.7242 1.1082 1.1082 1.5968 1.5968 7.8066 7.8066 8.3336 8.3336 9.1406 9.1406 9.4702 9.4702 k = 0.1026 0.1776-0.0000 ( 5249 PWs) bands (ev): -41.8225 -41.8225 -41.7795 -41.7795 -5.9275 -5.9275 0.7229 0.7229 1.1859 1.1859 1.6380 1.6380 7.7607 7.7607 8.3064 8.3064 9.1043 9.1043 9.3171 9.3171 k = 0.0962 0.1665-0.0000 ( 5243 PWs) bands (ev): -41.8229 -41.8229 -41.7791 -41.7791 -5.9422 -5.9422 0.7215 0.7215 1.2631 1.2631 1.6777 1.6777 7.7155 7.7155 8.2809 8.2809 9.0702 9.0702 9.1706 9.1706 k = 0.0897 0.1554-0.0000 ( 5251 PWs) bands (ev): -41.8233 -41.8233 -41.7787 -41.7787 -5.9562 -5.9562 0.7201 0.7201 1.3394 1.3394 1.7157 1.7157 7.6710 7.6710 8.2571 8.2571 9.0313 9.0313 9.0382 9.0382 k = 0.0833 0.1443-0.0000 ( 5249 PWs) bands (ev): -41.8236 -41.8236 -41.7784 -41.7784 -5.9694 -5.9694 0.7188 0.7188 1.4144 1.4144 1.7518 1.7518 7.6269 7.6269 8.2350 8.2350 8.9001 8.9001 9.0084 9.0084 k = 0.0769 0.1332-0.0000 ( 5249 PWs) bands (ev): -41.8240 -41.8240 -41.7781 -41.7781 -5.9817 -5.9817 0.7175 0.7175 1.4874 1.4874 1.7860 1.7860 7.5832 7.5832 8.2145 8.2145 8.7777 8.7777 8.9807 8.9807 k = 0.0705 0.1221-0.0000 ( 5251 PWs) bands (ev): -41.8243 -41.8243 -41.7778 -41.7778 -5.9932 -5.9932 0.7163 0.7163 1.5580 1.5580 1.8180 1.8180 7.5398 7.5398 8.1958 8.1958 8.6646 8.6646 8.9552 8.9552 k = 0.0641 0.1110-0.0000 ( 5255 PWs) bands (ev): -41.8246 -41.8246 -41.7776 -41.7776 -6.0038 -6.0038 0.7151 0.7151 1.6255 1.6255 1.8478 1.8478 7.4967 7.4967 8.1786 8.1786 8.5616 8.5616 8.9320 8.9320 k = 0.0577 0.0999-0.0000 ( 5253 PWs) bands (ev): -41.8248 -41.8248 -41.7773 -41.7773 -6.0135 -6.0135 0.7140 0.7140 1.6893 1.6893 1.8752 1.8752 7.4542 7.4542 8.1632 8.1632 8.4691 8.4691 8.9109 8.9109 k = 0.0513 0.0888-0.0000 ( 5257 PWs) bands (ev): -41.8251 -41.8251 -41.7771 -41.7771 -6.0223 -6.0223 0.7130 0.7130 1.7489 1.7489 1.9001 1.9001 7.4127 7.4127 8.1494 8.1494 8.3873 8.3873 8.8920 8.8920 k = 0.0449 0.0777-0.0000 ( 5257 PWs) bands (ev): -41.8253 -41.8253 -41.7769 -41.7769 -6.0300 -6.0300 0.7121 0.7121 1.8035 1.8035 1.9223 1.9223 7.3727 7.3727 8.1372 8.1372 8.3163 8.3163 8.8753 8.8753 k = 0.0385 0.0666-0.0000 ( 5275 PWs) bands (ev): -41.8254 -41.8254 -41.7768 -41.7768 -6.0368 -6.0368 0.7113 0.7113 1.8524 1.8524 1.9419 1.9419 7.3351 7.3351 8.1266 8.1266 8.2560 8.2560 8.8609 8.8609 k = 0.0321 0.0555-0.0000 ( 5275 PWs) bands (ev): -41.8256 -41.8256 -41.7766 -41.7766 -6.0426 -6.0426 0.7106 0.7106 1.8951 1.8951 1.9585 1.9585 7.3009 7.3009 8.1177 8.1177 8.2061 8.2061 8.8486 8.8486 k = 0.0256 0.0444-0.0000 ( 5271 PWs) bands (ev): -41.8257 -41.8257 -41.7765 -41.7765 -6.0473 -6.0473 0.7100 0.7100 1.9310 1.9310 1.9723 1.9723 7.2711 7.2711 8.1104 8.1104 8.1662 8.1662 8.8386 8.8386 k = 0.0192 0.0333-0.0000 ( 5275 PWs) bands (ev): -41.8258 -41.8258 -41.7764 -41.7764 -6.0510 -6.0510 0.7096 0.7096 1.9595 1.9595 1.9831 1.9831 7.2466 7.2466 8.1047 8.1047 8.1357 8.1357 8.8308 8.8308 k = 0.0128 0.0222-0.0000 ( 5277 PWs) bands (ev): -41.8259 -41.8259 -41.7764 -41.7764 -6.0537 -6.0537 0.7092 0.7092 1.9802 1.9802 1.9909 1.9909 7.2285 7.2285 8.1006 8.1006 8.1143 8.1143 8.8253 8.8253 k = 0.0064 0.0111-0.0000 ( 5289 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0553 -6.0553 0.7090 0.7090 1.9925 1.9925 1.9958 1.9958 7.2173 7.2173 8.0982 8.0982 8.1016 8.1016 8.8219 8.8219 k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0558 -6.0558 0.7090 0.7090 1.9961 1.9961 1.9980 1.9980 7.2135 7.2135 8.0973 8.0973 8.0975 8.0975 8.8208 8.8208 k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0558 -6.0558 0.7090 0.7090 1.9961 1.9961 1.9980 1.9980 7.2135 7.2135 8.0973 8.0973 8.0975 8.0975 8.8208 8.8208 k = 0.0000 0.0000 0.0127 ( 5281 PWs) bands (ev): -41.8260 -41.8260 -41.7763 -41.7763 -6.0548 -6.0548 0.7057 0.7057 1.9975 1.9975 1.9994 1.9994 7.2137 7.2137 8.0987 8.0987 8.0989 8.0989 8.8218 8.8218 k = 0.0000 0.0000 0.0253 ( 5281 PWs) bands (ev): -41.8259 -41.8259 -41.7763 -41.7763 -6.0518 -6.0518 0.6958 0.6958 2.0018 2.0018 2.0037 2.0037 7.2142 7.2142 8.1028 8.1028 8.1031 8.1031 8.8246 8.8246 k = 0.0000 0.0000 0.0380 ( 5281 PWs) bands (ev): -41.8258 -41.8258 -41.7764 -41.7764 -6.0469 -6.0469 0.6795 0.6795 2.0089 2.0089 2.0108 2.0108 7.2152 7.2152 8.1098 8.1098 8.1100 8.1100 8.8292 8.8292 k = 0.0000 0.0000 0.0507 ( 5281 PWs) bands (ev): -41.8257 -41.8257 -41.7764 -41.7764 -6.0400 -6.0400 0.6567 0.6567 2.0189 2.0189 2.0208 2.0208 7.2165 7.2165 8.1196 8.1196 8.1198 8.1198 8.8355 8.8355 k = 0.0000 0.0000 0.0634 ( 5281 PWs) bands (ev): -41.8256 -41.8256 -41.7765 -41.7765 -6.0311 -6.0311 0.6276 0.6276 2.0317 2.0317 2.0336 2.0336 7.2182 7.2182 8.1321 8.1321 8.1323 8.1323 8.8431 8.8431 k = 0.0000 0.0000 0.0760 ( 5281 PWs) bands (ev): -41.8254 -41.8254 -41.7766 -41.7766 -6.0202 -6.0202 0.5925 0.5925 2.0473 2.0473 2.0492 2.0492 7.2203 7.2203 8.1473 8.1473 8.1476 8.1476 8.8520 8.8520 k = 0.0000 0.0000 0.0887 ( 5281 PWs) bands (ev): -41.8252 -41.8252 -41.7766 -41.7766 -6.0074 -6.0074 0.5514 0.5514 2.0658 2.0658 2.0677 2.0677 7.2228 7.2228 8.1654 8.1654 8.1656 8.1656 8.8616 8.8616 k = 0.0000 0.0000 0.1014 ( 5281 PWs) bands (ev): -41.8249 -41.8249 -41.7768 -41.7768 -5.9926 -5.9926 0.5046 0.5046 2.0872 2.0872 2.0891 2.0891 7.2256 7.2256 8.1861 8.1861 8.1864 8.1864 8.8718 8.8718 k = 0.0000 0.0000 0.1141 ( 5281 PWs) bands (ev): -41.8246 -41.8246 -41.7769 -41.7769 -5.9759 -5.9759 0.4524 0.4524 2.1114 2.1114 2.1133 2.1133 7.2289 7.2289 8.2096 8.2096 8.2098 8.2098 8.8822 8.8822 k = 0.0000 0.0000 0.1267 ( 5275 PWs) bands (ev): -41.8243 -41.8243 -41.7770 -41.7770 -5.9571 -5.9571 0.3949 0.3949 2.1384 2.1384 2.1403 2.1403 7.2326 7.2326 8.2358 8.2358 8.2360 8.2360 8.8923 8.8923 k = 0.0000 0.0000 0.1394 ( 5281 PWs) bands (ev): -41.8240 -41.8240 -41.7772 -41.7772 -5.9364 -5.9364 0.3325 0.3325 2.1683 2.1683 2.1702 2.1702 7.2368 7.2368 8.2646 8.2646 8.2648 8.2648 8.9018 8.9018 k = 0.0000 0.0000 0.1521 ( 5257 PWs) bands (ev): -41.8236 -41.8236 -41.7773 -41.7773 -5.9138 -5.9138 0.2655 0.2655 2.2010 2.2010 2.2029 2.2029 7.2414 7.2414 8.2960 8.2960 8.2963 8.2963 8.9103 8.9103 k = 0.0000 0.0000 0.1648 ( 5257 PWs) bands (ev): -41.8232 -41.8232 -41.7775 -41.7775 -5.8892 -5.8892 0.1941 0.1941 2.2366 2.2366 2.2385 2.2385 7.2464 7.2464 8.3301 8.3301 8.3303 8.3303 8.9175 8.9175 k = 0.0000 0.0000 0.1774 ( 5257 PWs) bands (ev): -41.8228 -41.8228 -41.7777 -41.7777 -5.8626 -5.8626 0.1186 0.1186 2.2749 2.2749 2.2769 2.2769 7.2519 7.2519 8.3666 8.3666 8.3669 8.3669 8.9231 8.9231 k = 0.0000 0.0000 0.1901 ( 5269 PWs) bands (ev): -41.8224 -41.8224 -41.7779 -41.7779 -5.8341 -5.8341 0.0393 0.0393 2.3162 2.3162 2.3181 2.3181 7.2578 7.2578 8.4056 8.4056 8.4058 8.4058 8.9267 8.9267 k = 0.0000 0.0000 0.2028 ( 5269 PWs) bands (ev): -41.8219 -41.8219 -41.7781 -41.7781 -5.8037 -5.8037 -0.0434 -0.0434 2.3602 2.3602 2.3621 2.3621 7.2643 7.2643 8.4469 8.4469 8.4472 8.4472 8.9281 8.9281 k = 0.0000 0.0000 0.2155 ( 5269 PWs) bands (ev): -41.8214 -41.8214 -41.7783 -41.7783 -5.7713 -5.7713 -0.1295 -0.1295 2.4071 2.4071 2.4090 2.4090 7.2713 7.2713 8.4905 8.4905 8.4908 8.4908 8.9271 8.9271 k = 0.0000 0.0000 0.2281 ( 5251 PWs) bands (ev): -41.8208 -41.8208 -41.7786 -41.7786 -5.7370 -5.7370 -0.2184 -0.2184 2.4568 2.4568 2.4587 2.4587 7.2788 7.2788 8.5361 8.5361 8.5364 8.5364 8.9236 8.9236 k = 0.0000 0.0000 0.2408 ( 5269 PWs) bands (ev): -41.8203 -41.8203 -41.7789 -41.7789 -5.7007 -5.7007 -0.3101 -0.3101 2.5094 2.5094 2.5113 2.5113 7.2868 7.2868 8.5836 8.5836 8.5839 8.5839 8.9174 8.9174 k = 0.0000 0.0000 0.2535 ( 5269 PWs) bands (ev): -41.8197 -41.8197 -41.7792 -41.7792 -5.6625 -5.6625 -0.4042 -0.4042 2.5647 2.5647 2.5666 2.5666 7.2954 7.2954 8.6326 8.6326 8.6328 8.6328 8.9085 8.9085 k = 0.0000 0.0000 0.2662 ( 5269 PWs) bands (ev): -41.8191 -41.8191 -41.7795 -41.7795 -5.6224 -5.6224 -0.5005 -0.5005 2.6229 2.6229 2.6248 2.6248 7.3045 7.3045 8.6826 8.6826 8.6829 8.6829 8.8968 8.8968 k = 0.0000 0.0000 0.2788 ( 5269 PWs) bands (ev): -41.8185 -41.8185 -41.7798 -41.7798 -5.5804 -5.5804 -0.5987 -0.5987 2.6839 2.6839 2.6858 2.6858 7.3143 7.3143 8.7331 8.7331 8.7334 8.7334 8.8825 8.8825 k = 0.0000 0.0000 0.2915 ( 5257 PWs) bands (ev): -41.8178 -41.8178 -41.7801 -41.7801 -5.5365 -5.5365 -0.6987 -0.6987 2.7477 2.7477 2.7496 2.7496 7.3246 7.3246 8.7831 8.7831 8.7834 8.7834 8.8656 8.8656 k = 0.0000 0.0000 0.3042 ( 5251 PWs) bands (ev): -41.8172 -41.8172 -41.7805 -41.7805 -5.4907 -5.4907 -0.8002 -0.8002 2.8143 2.8143 2.8162 2.8162 7.3356 7.3356 8.8311 8.8311 8.8315 8.8315 8.8461 8.8461 k = 0.0000 0.0000 0.3169 ( 5227 PWs) bands (ev): -41.8165 -41.8165 -41.7808 -41.7808 -5.4430 -5.4430 -0.9030 -0.9030 2.8837 2.8837 2.8856 2.8856 7.3472 7.3472 8.8242 8.8242 8.8747 8.8747 8.8752 8.8752 k = 0.0000 0.0000 0.3295 ( 5215 PWs) bands (ev): -41.8158 -41.8158 -41.7812 -41.7812 -5.3934 -5.3934 -1.0069 -1.0069 2.9559 2.9559 2.9579 2.9579 7.3595 7.3595 8.8000 8.8000 8.9103 8.9103 8.9109 8.9109 k = 0.0000 0.0000 0.3422 ( 5203 PWs) bands (ev): -41.8150 -41.8150 -41.7816 -41.7816 -5.3419 -5.3419 -1.1118 -1.1118 3.0309 3.0309 3.0329 3.0329 7.3725 7.3725 8.7738 8.7738 8.9320 8.9320 8.9327 8.9327 k = 0.0000 0.0000 0.3549 ( 5203 PWs) bands (ev): -41.8143 -41.8143 -41.7820 -41.7820 -5.2886 -5.2886 -1.2175 -1.2175 3.1087 3.1087 3.1107 3.1107 7.3861 7.3861 8.7456 8.7456 8.9313 8.9313 8.9323 8.9323 k = 0.0000 0.0000 0.3676 ( 5215 PWs) bands (ev): -41.8136 -41.8136 -41.7824 -41.7824 -5.2335 -5.2335 -1.3237 -1.3237 3.1893 3.1893 3.1913 3.1913 7.4005 7.4005 8.7157 8.7157 8.8990 8.8990 8.9002 8.9002 k = 0.0000 0.0000 0.3802 ( 5215 PWs) bands (ev): -41.8128 -41.8128 -41.7829 -41.7829 -5.1764 -5.1764 -1.4304 -1.4304 3.2727 3.2727 3.2746 3.2746 7.4156 7.4156 8.6842 8.6842 8.8300 8.8300 8.8315 8.8315 k = 0.0000 0.0000 0.3929 ( 5215 PWs) bands (ev): -41.8121 -41.8121 -41.7834 -41.7834 -5.1176 -5.1176 -1.5374 -1.5374 3.3588 3.3588 3.3608 3.3608 7.4315 7.4315 8.6513 8.6513 8.7275 8.7275 8.7294 8.7294 k = 0.0000 0.0000 0.4056 ( 5221 PWs) bands (ev): -41.8113 -41.8113 -41.7838 -41.7838 -5.0569 -5.0569 -1.6446 -1.6446 3.4477 3.4477 3.4497 3.4497 7.4482 7.4482 8.6002 8.6002 8.6023 8.6023 8.6173 8.6173 k = 0.0000 0.0000 0.4183 ( 5233 PWs) bands (ev): -41.8105 -41.8105 -41.7844 -41.7844 -4.9945 -4.9945 -1.7519 -1.7519 3.5394 3.5394 3.5414 3.5414 7.4656 7.4656 8.4569 8.4569 8.4590 8.4590 8.5822 8.5822 k = 0.0000 0.0000 0.4309 ( 5233 PWs) bands (ev): -41.8097 -41.8097 -41.7849 -41.7849 -4.9302 -4.9302 -1.8590 -1.8590 3.6338 3.6338 3.6358 3.6358 7.4838 7.4838 8.3036 8.3036 8.3058 8.3058 8.5462 8.5462 k = 0.0000 0.0000 0.4436 ( 5233 PWs) bands (ev): -41.8089 -41.8089 -41.7854 -41.7854 -4.8642 -4.8642 -1.9660 -1.9660 3.7309 3.7309 3.7329 3.7329 7.5028 7.5028 8.1446 8.1446 8.1468 8.1468 8.5095 8.5095 k = 0.0000 0.0000 0.4563 ( 5215 PWs) bands (ev): -41.8081 -41.8081 -41.7860 -41.7860 -4.7964 -4.7964 -2.0727 -2.0727 3.8308 3.8308 3.8328 3.8328 7.5227 7.5227 7.9824 7.9824 7.9846 7.9846 8.4722 8.4722 k = 0.0000 0.0000 0.4690 ( 5215 PWs) bands (ev): -41.8073 -41.8073 -41.7865 -41.7865 -4.7268 -4.7268 -2.1790 -2.1790 3.9335 3.9335 3.9355 3.9355 7.5433 7.5433 7.8186 7.8186 7.8208 7.8208 8.4346 8.4346 k = 0.0000 0.0000 0.4816 ( 5227 PWs) bands (ev): -41.8065 -41.8065 -41.7871 -41.7871 -4.6556 -4.6556 -2.2847 -2.2847 4.0388 4.0388 4.0408 4.0408 7.5649 7.5649 7.6544 7.6544 7.6566 7.6566 8.3967 8.3967 k = 0.0000 0.0000 0.4943 ( 5227 PWs) bands (ev): -41.8056 -41.8056 -41.7877 -41.7877 -4.5826 -4.5826 -2.3900 -2.3900 4.1468 4.1468 4.1488 4.1488 7.4904 7.4904 7.4927 7.4927 7.5872 7.5872 8.3586 8.3586 k = 0.0000 0.0000 0.5070 ( 5221 PWs) bands (ev): -41.8048 -41.8048 -41.7883 -41.7883 -4.5079 -4.5079 -2.4945 -2.4945 4.2576 4.2576 4.2596 4.2596 7.3273 7.3273 7.3295 7.3295 7.6105 7.6105 8.3204 8.3204 k = 0.0000 0.0000 0.5197 ( 5221 PWs) bands (ev): -41.8040 -41.8040 -41.7890 -41.7890 -4.4316 -4.4316 -2.5983 -2.5983 4.3710 4.3710 4.3730 4.3730 7.1653 7.1653 7.1675 7.1675 7.6346 7.6346 8.2824 8.2824 k = 0.0000 0.0000 0.5323 ( 5227 PWs) bands (ev): -41.8032 -41.8032 -41.7896 -41.7896 -4.3536 -4.3536 -2.7013 -2.7013 4.4871 4.4871 4.4891 4.4891 7.0047 7.0047 7.0069 7.0069 7.6596 7.6596 8.2444 8.2444 k = 0.0000 0.0000 0.5450 ( 5227 PWs) bands (ev): -41.8024 -41.8024 -41.7903 -41.7903 -4.2739 -4.2739 -2.8035 -2.8035 4.6058 4.6058 4.6078 4.6078 6.8458 6.8458 6.8480 6.8480 7.6854 7.6854 8.2068 8.2068 k = 0.0000 0.0000 0.5577 ( 5215 PWs) bands (ev): -41.8016 -41.8016 -41.7909 -41.7909 -4.1927 -4.1927 -2.9046 -2.9046 4.7272 4.7272 4.7292 4.7292 6.6887 6.6887 6.6909 6.6909 7.7122 7.7122 8.1695 8.1695 k = 0.0000 0.0000 0.5704 ( 5215 PWs) bands (ev): -41.8007 -41.8007 -41.7916 -41.7916 -4.1099 -4.1099 -3.0048 -3.0048 4.8511 4.8511 4.8532 4.8532 6.5336 6.5336 6.5358 6.5358 7.7398 7.7398 8.1325 8.1325 k = 0.0000 0.0000 0.5830 ( 5215 PWs) bands (ev): -41.7999 -41.7999 -41.7923 -41.7923 -4.0255 -4.0255 -3.1039 -3.1039 4.9777 4.9777 4.9798 4.9798 6.3806 6.3806 6.3827 6.3827 7.7682 7.7682 8.0961 8.0961 k = 0.0000 0.0000 0.5957 ( 5221 PWs) bands (ev): -41.7992 -41.7992 -41.7930 -41.7930 -3.9396 -3.9396 -3.2019 -3.2019 5.1069 5.1069 5.1090 5.1090 6.2296 6.2296 6.2318 6.2318 7.7975 7.7975 8.0602 8.0602 k = 0.0000 0.0000 0.6084 ( 5221 PWs) bands (ev): -41.7984 -41.7984 -41.7938 -41.7938 -3.8523 -3.8523 -3.2987 -3.2987 5.2386 5.2386 5.2407 5.2407 6.0810 6.0810 6.0831 6.0831 7.8276 7.8276 8.0249 8.0249 k = 0.0000 0.0000 0.6211 ( 5191 PWs) bands (ev): -41.7975 -41.7975 -41.7945 -41.7945 -3.7634 -3.7634 -3.3942 -3.3942 5.3729 5.3729 5.3750 5.3750 5.9346 5.9346 5.9367 5.9367 7.8586 7.8586 7.9902 7.9902 k = 0.0000 0.0000 0.6337 ( 5192 PWs) bands (ev): -41.7968 -41.7968 -41.7952 -41.7952 -3.6732 -3.6732 -3.4885 -3.4885 5.5096 5.5096 5.5117 5.5117 5.7905 5.7905 5.7926 5.7926 7.8904 7.8904 7.9562 7.9562 k = 0.0000 0.0000 0.6464 ( 5204 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5815 -3.5815 -3.5815 -3.5815 5.6489 5.6489 5.6489 5.6489 5.6510 5.6510 5.6510 5.6510 7.9229 7.9229 7.9229 7.9229 k = 0.0000 0.0000 0.6464 ( 5204 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5815 -3.5815 -3.5815 -3.5815 5.6489 5.6489 5.6489 5.6489 5.6510 5.6510 5.6510 5.6510 7.9229 7.9229 7.9229 7.9229 k = 0.0111 0.0064 0.6464 ( 5192 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5811 -3.5811 -3.5811 -3.5811 5.6429 5.6429 5.6429 5.6429 5.6487 5.6487 5.6487 5.6487 7.9281 7.9281 7.9281 7.9281 k = 0.0222 0.0128 0.6464 ( 5196 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5796 -3.5796 -3.5796 -3.5796 5.6228 5.6228 5.6228 5.6228 5.6442 5.6442 5.6442 5.6442 7.9435 7.9435 7.9435 7.9435 k = 0.0333 0.0192 0.6464 ( 5220 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5772 -3.5772 -3.5772 -3.5772 5.5897 5.5897 5.5897 5.5897 5.6370 5.6370 5.6370 5.6370 7.9684 7.9684 7.9684 7.9684 k = 0.0444 0.0257 0.6464 ( 5216 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5739 -3.5739 -3.5739 -3.5739 5.5450 5.5450 5.5450 5.5450 5.6271 5.6271 5.6271 5.6271 8.0019 8.0019 8.0019 8.0019 k = 0.0556 0.0321 0.6464 ( 5216 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5696 -3.5696 -3.5696 -3.5696 5.4897 5.4897 5.4897 5.4897 5.6145 5.6145 5.6145 5.6145 8.0427 8.0427 8.0427 8.0427 k = 0.0667 0.0385 0.6464 ( 5212 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5644 -3.5644 -3.5644 -3.5644 5.4252 5.4252 5.4252 5.4252 5.5993 5.5993 5.5993 5.5993 8.0896 8.0896 8.0896 8.0896 k = 0.0778 0.0449 0.6464 ( 5208 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5583 -3.5583 -3.5583 -3.5583 5.3530 5.3530 5.3530 5.3530 5.5818 5.5818 5.5818 5.5818 8.1414 8.1414 8.1414 8.1414 k = 0.0889 0.0513 0.6464 ( 5208 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5513 -3.5513 -3.5513 -3.5513 5.2741 5.2741 5.2741 5.2741 5.5620 5.5620 5.5620 5.5620 8.1968 8.1968 8.1968 8.1968 k = 0.1000 0.0577 0.6464 ( 5206 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5434 -3.5434 -3.5434 -3.5434 5.1898 5.1898 5.1898 5.1898 5.5402 5.5402 5.5402 5.5402 8.2550 8.2550 8.2550 8.2550 k = 0.1111 0.0642 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5346 -3.5346 -3.5346 -3.5346 5.1012 5.1012 5.1012 5.1012 5.5165 5.5165 5.5165 5.5165 8.3148 8.3148 8.3148 8.3148 k = 0.1222 0.0706 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5251 -3.5251 -3.5251 -3.5251 5.0091 5.0091 5.0091 5.0091 5.4911 5.4911 5.4911 5.4911 8.3757 8.3757 8.3757 8.3757 k = 0.1333 0.0770 0.6464 ( 5202 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5147 -3.5147 -3.5147 -3.5147 4.9144 4.9144 4.9144 4.9144 5.4642 5.4642 5.4642 5.4642 8.4370 8.4370 8.4370 8.4370 k = 0.1444 0.0834 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5036 -3.5036 -3.5036 -3.5036 4.8177 4.8177 4.8177 4.8177 5.4360 5.4360 5.4360 5.4360 8.4982 8.4982 8.4982 8.4982 k = 0.1556 0.0898 0.6464 ( 5194 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4918 -3.4918 -3.4918 -3.4918 4.7198 4.7198 4.7198 4.7198 5.4067 5.4067 5.4067 5.4067 8.5588 8.5588 8.5588 8.5588 k = 0.1667 0.0962 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4793 -3.4793 -3.4793 -3.4793 4.6210 4.6210 4.6210 4.6210 5.3765 5.3765 5.3765 5.3765 8.6186 8.6186 8.6186 8.6186 k = 0.1778 0.1026 0.6464 ( 5206 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4661 -3.4661 -3.4661 -3.4661 4.5221 4.5221 4.5221 4.5221 5.3457 5.3457 5.3457 5.3457 8.6773 8.6773 8.6773 8.6773 k = 0.1889 0.1091 0.6464 ( 5214 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4524 -3.4524 -3.4524 -3.4524 4.4232 4.4232 4.4232 4.4232 5.3143 5.3143 5.3143 5.3143 8.7347 8.7347 8.7347 8.7347 k = 0.2000 0.1155 0.6464 ( 5218 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4381 -3.4381 -3.4381 -3.4381 4.3250 4.3250 4.3250 4.3250 5.2826 5.2826 5.2826 5.2826 8.7907 8.7907 8.7907 8.7907 k = 0.2111 0.1219 0.6464 ( 5228 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4234 -3.4234 -3.4234 -3.4234 4.2276 4.2276 4.2276 4.2276 5.2508 5.2508 5.2508 5.2508 8.8451 8.8451 8.8451 8.8451 k = 0.2222 0.1283 0.6464 ( 5222 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4082 -3.4082 -3.4082 -3.4082 4.1314 4.1314 4.1314 4.1314 5.2189 5.2189 5.2189 5.2189 8.8979 8.8979 8.8979 8.8979 k = 0.2333 0.1347 0.6464 ( 5214 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.3926 -3.3926 -3.3926 -3.3926 4.0368 4.0368 4.0368 4.0368 5.1872 5.1872 5.1872 5.1872 8.9490 8.9490 8.9490 8.9490 k = 0.2444 0.1411 0.6464 ( 5210 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.3768 -3.3768 -3.3768 -3.3768 3.9440 3.9440 3.9440 3.9440 5.1559 5.1559 5.1559 5.1559 8.9984 8.9984 8.9984 8.9984 k = 0.2556 0.1475 0.6464 ( 5210 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3607 -3.3607 -3.3607 -3.3607 3.8532 3.8532 3.8532 3.8532 5.1249 5.1249 5.1249 5.1249 9.0461 9.0461 9.0461 9.0461 k = 0.2667 0.1540 0.6464 ( 5218 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3445 -3.3445 -3.3445 -3.3445 3.7647 3.7647 3.7647 3.7647 5.0946 5.0946 5.0946 5.0946 9.0919 9.0919 9.0919 9.0919 k = 0.2778 0.1604 0.6464 ( 5222 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3282 -3.3282 -3.3282 -3.3282 3.6787 3.6787 3.6787 3.6787 5.0650 5.0650 5.0650 5.0650 9.1359 9.1359 9.1359 9.1359 k = 0.2889 0.1668 0.6464 ( 5208 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3118 -3.3118 -3.3118 -3.3118 3.5955 3.5955 3.5955 3.5955 5.0361 5.0361 5.0361 5.0361 9.1781 9.1781 9.1781 9.1781 k = 0.3000 0.1732 0.6464 ( 5208 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.2956 -3.2956 -3.2956 -3.2956 3.5152 3.5152 3.5152 3.5152 5.0082 5.0082 5.0082 5.0082 9.2185 9.2185 9.2185 9.2185 k = 0.3111 0.1796 0.6464 ( 5214 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.2795 -3.2795 -3.2795 -3.2795 3.4379 3.4379 3.4379 3.4379 4.9813 4.9813 4.9813 4.9813 9.2569 9.2569 9.2569 9.2569 k = 0.3222 0.1860 0.6464 ( 5214 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2637 -3.2637 -3.2637 -3.2637 3.3640 3.3640 3.3640 3.3640 4.9555 4.9555 4.9555 4.9555 9.2935 9.2935 9.2935 9.2935 k = 0.3333 0.1925 0.6464 ( 5214 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2483 -3.2483 -3.2483 -3.2483 3.2936 3.2936 3.2936 3.2936 4.9309 4.9309 4.9309 4.9309 9.3281 9.3281 9.3281 9.3281 k = 0.3444 0.1989 0.6464 ( 5206 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2332 -3.2332 -3.2332 -3.2332 3.2268 3.2268 3.2268 3.2268 4.9076 4.9076 4.9076 4.9076 9.3607 9.3607 9.3607 9.3607 k = 0.3556 0.2053 0.6464 ( 5210 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2187 -3.2187 -3.2187 -3.2187 3.1639 3.1639 3.1639 3.1639 4.8856 4.8856 4.8856 4.8856 9.3913 9.3913 9.3913 9.3913 k = 0.3667 0.2117 0.6464 ( 5210 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2049 -3.2049 -3.2049 -3.2049 3.1049 3.1049 3.1049 3.1049 4.8650 4.8650 4.8650 4.8650 9.4199 9.4199 9.4199 9.4199 k = 0.3778 0.2181 0.6464 ( 5206 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.1917 -3.1917 -3.1917 -3.1917 3.0501 3.0501 3.0501 3.0501 4.8458 4.8458 4.8458 4.8458 9.4463 9.4463 9.4463 9.4463 k = 0.3889 0.2245 0.6464 ( 5202 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.1793 -3.1793 -3.1793 -3.1793 2.9995 2.9995 2.9995 2.9995 4.8282 4.8282 4.8282 4.8282 9.4706 9.4706 9.4706 9.4706 k = 0.4000 0.2309 0.6464 ( 5200 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1678 -3.1678 -3.1678 -3.1678 2.9532 2.9532 2.9532 2.9532 4.8121 4.8121 4.8121 4.8121 9.4928 9.4928 9.4928 9.4928 k = 0.4111 0.2374 0.6464 ( 5204 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1573 -3.1573 -3.1573 -3.1573 2.9115 2.9115 2.9115 2.9115 4.7975 4.7975 4.7975 4.7975 9.5127 9.5127 9.5127 9.5127 k = 0.4222 0.2438 0.6464 ( 5204 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1478 -3.1478 -3.1478 -3.1478 2.8745 2.8745 2.8745 2.8745 4.7847 4.7847 4.7847 4.7847 9.5304 9.5304 9.5304 9.5304 k = 0.4333 0.2502 0.6464 ( 5208 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1394 -3.1394 -3.1394 -3.1394 2.8421 2.8421 2.8421 2.8421 4.7734 4.7734 4.7734 4.7734 9.5459 9.5459 9.5459 9.5459 k = 0.4444 0.2566 0.6464 ( 5210 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1322 -3.1322 -3.1322 -3.1322 2.8146 2.8146 2.8146 2.8146 4.7639 4.7639 4.7639 4.7639 9.5590 9.5590 9.5590 9.5590 k = 0.4556 0.2630 0.6464 ( 5210 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1262 -3.1262 -3.1262 -3.1262 2.7920 2.7920 2.7920 2.7920 4.7560 4.7560 4.7560 4.7560 9.5697 9.5697 9.5697 9.5697 k = 0.4667 0.2694 0.6464 ( 5214 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1215 -3.1215 -3.1215 -3.1215 2.7743 2.7743 2.7743 2.7743 4.7499 4.7499 4.7499 4.7499 9.5781 9.5781 9.5781 9.5781 k = 0.4778 0.2758 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1181 -3.1181 -3.1181 -3.1181 2.7616 2.7616 2.7616 2.7616 4.7455 4.7455 4.7455 4.7455 9.5841 9.5841 9.5841 9.5841 k = 0.4889 0.2823 0.6464 ( 5228 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1161 -3.1161 -3.1161 -3.1161 2.7540 2.7540 2.7540 2.7540 4.7429 4.7429 4.7429 4.7429 9.5877 9.5877 9.5877 9.5877 k = 0.5000 0.2887 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1154 -3.1154 -3.1154 -3.1154 2.7515 2.7515 2.7515 2.7515 4.7420 4.7420 4.7420 4.7420 9.5889 9.5889 9.5889 9.5889 k = 0.5000 0.2887 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1154 -3.1154 -3.1154 -3.1154 2.7515 2.7515 2.7515 2.7515 4.7420 4.7420 4.7420 4.7420 9.5889 9.5889 9.5889 9.5889 k = 0.4936 0.2998 0.6464 ( 5230 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1152 -3.1152 -3.1152 -3.1152 2.7512 2.7512 2.7512 2.7512 4.7399 4.7399 4.7400 4.7400 9.5942 9.5942 9.5943 9.5943 k = 0.4872 0.3109 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1145 -3.1145 -3.1145 -3.1145 2.7503 2.7503 2.7504 2.7504 4.7335 4.7335 4.7337 4.7337 9.6102 9.6102 9.6103 9.6103 k = 0.4808 0.3220 0.6464 ( 5210 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1134 -3.1134 -3.1133 -3.1133 2.7489 2.7489 2.7491 2.7491 4.7232 4.7232 4.7235 4.7235 9.6365 9.6365 9.6367 9.6367 k = 0.4744 0.3331 0.6464 ( 5206 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1118 -3.1118 -3.1118 -3.1118 2.7469 2.7469 2.7471 2.7471 4.7091 4.7091 4.7095 4.7095 9.6731 9.6731 9.6734 9.6734 k = 0.4679 0.3442 0.6464 ( 5206 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1098 -3.1098 -3.1098 -3.1098 2.7444 2.7444 2.7446 2.7446 4.6916 4.6916 4.6921 4.6921 9.7194 9.7194 9.7198 9.7198 k = 0.4615 0.3553 0.6464 ( 5202 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1073 -3.1073 -3.1073 -3.1073 2.7413 2.7413 2.7416 2.7416 4.6710 4.6710 4.6716 4.6716 9.7752 9.7752 9.7756 9.7756 k = 0.4551 0.3664 0.6464 ( 5206 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1046 -3.1046 -3.1046 -3.1046 2.7376 2.7376 2.7379 2.7379 4.6478 4.6478 4.6485 4.6485 9.8397 9.8397 9.8402 9.8402 k = 0.4487 0.3775 0.6464 ( 5218 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1014 -3.1014 -3.1014 -3.1014 2.7333 2.7333 2.7337 2.7337 4.6225 4.6225 4.6233 4.6233 9.9126 9.9126 9.9131 9.9131 k = 0.4423 0.3886 0.6464 ( 5222 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0980 -3.0980 -3.0980 -3.0980 2.7285 2.7285 2.7290 2.7290 4.5955 4.5955 4.5964 4.5964 9.9931 9.9931 9.9937 9.9937 k = 0.4359 0.3997 0.6464 ( 5218 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0943 -3.0943 -3.0943 -3.0943 2.7232 2.7232 2.7236 2.7236 4.5675 4.5675 4.5684 4.5684 10.0805 10.0805 10.0812 10.0812 k = 0.4295 0.4108 0.6464 ( 5210 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0903 -3.0903 -3.0903 -3.0903 2.7173 2.7173 2.7178 2.7178 4.5388 4.5388 4.5398 4.5398 10.1743 10.1743 10.1750 10.1750 k = 0.4231 0.4219 0.6464 ( 5218 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0862 -3.0862 -3.0862 -3.0862 2.7109 2.7109 2.7114 2.7114 4.5100 4.5100 4.5111 4.5111 10.2736 10.2736 10.2744 10.2744 k = 0.4167 0.4330 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0819 -3.0819 -3.0819 -3.0819 2.7040 2.7040 2.7046 2.7046 4.4815 4.4815 4.4826 4.4826 10.3777 10.3777 10.3785 10.3785 k = 0.4103 0.4441 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0776 -3.0776 -3.0776 -3.0776 2.6968 2.6968 2.6974 2.6974 4.4537 4.4537 4.4549 4.4549 10.4857 10.4857 10.4866 10.4866 k = 0.4038 0.4552 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0732 -3.0732 -3.0732 -3.0732 2.6892 2.6892 2.6899 2.6899 4.4270 4.4270 4.4283 4.4283 10.5968 10.5968 10.5977 10.5977 k = 0.3974 0.4663 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0689 -3.0689 -3.0689 -3.0689 2.6814 2.6814 2.6822 2.6822 4.4018 4.4018 4.4031 4.4031 10.7099 10.7099 10.7109 10.7109 k = 0.3910 0.4774 0.6464 ( 5212 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0647 -3.0647 -3.0647 -3.0647 2.6736 2.6736 2.6743 2.6743 4.3783 4.3783 4.3797 4.3797 10.8240 10.8240 10.8250 10.8250 k = 0.3846 0.4885 0.6464 ( 5220 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0607 -3.0607 -3.0606 -3.0606 2.6657 2.6657 2.6665 2.6665 4.3568 4.3568 4.3582 4.3582 10.9376 10.9376 10.9387 10.9387 k = 0.3782 0.4996 0.6464 ( 5220 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0568 -3.0568 -3.0568 -3.0568 2.6580 2.6580 2.6588 2.6588 4.3376 4.3376 4.3390 4.3390 11.0493 11.0493 11.0505 11.0505 k = 0.3718 0.5107 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0533 -3.0533 -3.0533 -3.0533 2.6507 2.6507 2.6515 2.6515 4.3206 4.3206 4.3221 4.3221 11.1571 11.1571 11.1583 11.1583 k = 0.3654 0.5218 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0502 -3.0502 -3.0502 -3.0502 2.6439 2.6439 2.6447 2.6447 4.3062 4.3062 4.3077 4.3077 11.2585 11.2585 11.2597 11.2597 k = 0.3590 0.5329 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0475 -3.0475 -3.0475 -3.0475 2.6379 2.6379 2.6387 2.6387 4.2943 4.2943 4.2958 4.2958 11.3503 11.3503 11.3516 11.3516 k = 0.3526 0.5440 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0453 -3.0453 -3.0453 -3.0453 2.6328 2.6328 2.6336 2.6336 4.2851 4.2851 4.2866 4.2866 11.4287 11.4287 11.4301 11.4301 k = 0.3462 0.5551 0.6464 ( 5230 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0436 -3.0436 -3.0436 -3.0436 2.6288 2.6288 2.6297 2.6297 4.2785 4.2785 4.2800 4.2800 11.4892 11.4892 11.4907 11.4907 k = 0.3397 0.5662 0.6464 ( 5238 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0426 -3.0426 -3.0426 -3.0426 2.6263 2.6263 2.6272 2.6272 4.2746 4.2746 4.2761 4.2761 11.5275 11.5275 11.5290 11.5290 k = 0.3333 0.5774 0.6464 ( 5238 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0422 -3.0422 -3.0422 -3.0422 2.6254 2.6254 2.6263 2.6263 4.2733 4.2733 4.2748 4.2748 11.5405 11.5405 11.5420 11.5420 k = 0.3333 0.5774 0.6464 ( 5238 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0422 -3.0422 -3.0422 -3.0422 2.6254 2.6254 2.6263 2.6263 4.2733 4.2733 4.2748 4.2748 11.5405 11.5405 11.5420 11.5420 k = 0.3269 0.5662 0.6464 ( 5238 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0426 -3.0426 -3.0426 -3.0426 2.6264 2.6264 2.6273 2.6273 4.2746 4.2746 4.2761 4.2761 11.5278 11.5278 11.5294 11.5294 k = 0.3205 0.5551 0.6464 ( 5230 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0437 -3.0437 -3.0437 -3.0437 2.6294 2.6294 2.6303 2.6303 4.2784 4.2784 4.2799 4.2799 11.4921 11.4921 11.4936 11.4936 k = 0.3141 0.5440 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0457 -3.0457 -3.0457 -3.0457 2.6347 2.6347 2.6356 2.6356 4.2847 4.2847 4.2862 4.2862 11.4374 11.4374 11.4389 11.4389 k = 0.3077 0.5329 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0485 -3.0485 -3.0485 -3.0485 2.6425 2.6425 2.6434 2.6434 4.2934 4.2934 4.2949 4.2949 11.3685 11.3685 11.3699 11.3699 k = 0.3013 0.5218 0.6464 ( 5226 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0523 -3.0523 -3.0522 -3.0522 2.6529 2.6529 2.6538 2.6538 4.3044 4.3044 4.3059 4.3059 11.2894 11.2894 11.2908 11.2908 k = 0.2949 0.5107 0.6464 ( 5222 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0569 -3.0569 -3.0569 -3.0569 2.6662 2.6662 2.6670 2.6670 4.3177 4.3177 4.3192 4.3192 11.2033 11.2033 11.2046 11.2046 k = 0.2885 0.4996 0.6464 ( 5218 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0624 -3.0624 -3.0624 -3.0624 2.6824 2.6824 2.6832 2.6832 4.3332 4.3332 4.3346 4.3346 11.1124 11.1124 11.1137 11.1137 k = 0.2821 0.4885 0.6464 ( 5214 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0689 -3.0689 -3.0689 -3.0689 2.7017 2.7017 2.7025 2.7025 4.3507 4.3507 4.3521 4.3521 11.0186 11.0186 11.0197 11.0197 k = 0.2756 0.4774 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0763 -3.0763 -3.0762 -3.0762 2.7242 2.7242 2.7250 2.7250 4.3703 4.3703 4.3717 4.3717 10.9229 10.9229 10.9241 10.9241 k = 0.2692 0.4663 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0846 -3.0846 -3.0846 -3.0846 2.7501 2.7501 2.7509 2.7509 4.3917 4.3917 4.3931 4.3931 10.8264 10.8264 10.8275 10.8275 k = 0.2628 0.4552 0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0938 -3.0938 -3.0938 -3.0938 2.7793 2.7793 2.7801 2.7801 4.4150 4.4150 4.4164 4.4164 10.7296 10.7296 10.7307 10.7307 k = 0.2564 0.4441 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1038 -3.1038 -3.1038 -3.1038 2.8120 2.8120 2.8128 2.8128 4.4400 4.4400 4.4414 4.4414 10.6331 10.6331 10.6341 10.6341 k = 0.2500 0.4330 0.6464 ( 5232 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1148 -3.1148 -3.1148 -3.1148 2.8482 2.8482 2.8490 2.8490 4.4668 4.4668 4.4681 4.4681 10.5372 10.5372 10.5382 10.5382 k = 0.2436 0.4219 0.6464 ( 5228 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1265 -3.1265 -3.1265 -3.1265 2.8880 2.8880 2.8887 2.8887 4.4950 4.4950 4.4964 4.4964 10.4422 10.4422 10.4432 10.4432 k = 0.2372 0.4108 0.6464 ( 5220 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1390 -3.1390 -3.1390 -3.1390 2.9312 2.9312 2.9320 2.9320 4.5248 4.5248 4.5261 4.5261 10.3483 10.3483 10.3492 10.3492 k = 0.2308 0.3997 0.6464 ( 5222 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1522 -3.1522 -3.1522 -3.1522 2.9780 2.9780 2.9788 2.9788 4.5560 4.5560 4.5573 4.5573 10.2557 10.2557 10.2566 10.2566 k = 0.2244 0.3886 0.6464 ( 5222 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.1661 -3.1661 -3.1661 -3.1661 3.0284 3.0284 3.0291 3.0291 4.5886 4.5886 4.5899 4.5899 10.1645 10.1645 10.1654 10.1654 k = 0.2179 0.3775 0.6464 ( 5222 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.1805 -3.1805 -3.1805 -3.1805 3.0821 3.0821 3.0829 3.0829 4.6224 4.6224 4.6236 4.6236 10.0747 10.0747 10.0756 10.0756 k = 0.2115 0.3664 0.6464 ( 5224 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.1955 -3.1955 -3.1955 -3.1955 3.1394 3.1394 3.1401 3.1401 4.6573 4.6573 4.6585 4.6585 9.9865 9.9865 9.9874 9.9874 k = 0.2051 0.3553 0.6464 ( 5224 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2110 -3.2110 -3.2110 -3.2110 3.2000 3.2000 3.2007 3.2007 4.6933 4.6933 4.6945 4.6945 9.8999 9.8999 9.9008 9.9008 k = 0.1987 0.3442 0.6464 ( 5220 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2269 -3.2269 -3.2269 -3.2269 3.2639 3.2639 3.2646 3.2646 4.7302 4.7302 4.7314 4.7314 9.8150 9.8150 9.8158 9.8158 k = 0.1923 0.3331 0.6464 ( 5220 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.2431 -3.2431 -3.2431 -3.2431 3.3310 3.3310 3.3317 3.3317 4.7680 4.7680 4.7692 4.7692 9.7316 9.7316 9.7324 9.7324 k = 0.1859 0.3220 0.6464 ( 5228 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.2595 -3.2595 -3.2595 -3.2595 3.4013 3.4013 3.4020 3.4020 4.8066 4.8066 4.8078 4.8078 9.6498 9.6498 9.6506 9.6506 k = 0.1795 0.3109 0.6464 ( 5220 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.2762 -3.2762 -3.2762 -3.2762 3.4746 3.4746 3.4752 3.4752 4.8458 4.8458 4.8470 4.8470 9.5697 9.5697 9.5704 9.5704 k = 0.1731 0.2998 0.6464 ( 5212 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.2930 -3.2930 -3.2930 -3.2930 3.5508 3.5508 3.5514 3.5514 4.8856 4.8856 4.8867 4.8867 9.4911 9.4911 9.4918 9.4918 k = 0.1667 0.2887 0.6464 ( 5216 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3098 -3.3098 -3.3098 -3.3098 3.6298 3.6298 3.6304 3.6304 4.9258 4.9258 4.9269 4.9269 9.4139 9.4139 9.4146 9.4146 k = 0.1603 0.2776 0.6464 ( 5204 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3266 -3.3266 -3.3266 -3.3266 3.7114 3.7114 3.7121 3.7121 4.9663 4.9663 4.9673 4.9673 9.3382 9.3382 9.3389 9.3389 k = 0.1538 0.2665 0.6464 ( 5212 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3433 -3.3433 -3.3433 -3.3433 3.7956 3.7956 3.7962 3.7962 5.0069 5.0069 5.0080 5.0080 9.2639 9.2639 9.2645 9.2645 k = 0.1474 0.2554 0.6464 ( 5208 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3598 -3.3598 -3.3598 -3.3598 3.8820 3.8820 3.8827 3.8827 5.0476 5.0476 5.0486 5.0486 9.1909 9.1909 9.1915 9.1915 k = 0.1410 0.2443 0.6464 ( 5206 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.3762 -3.3762 -3.3762 -3.3762 3.9707 3.9707 3.9713 3.9713 5.0882 5.0882 5.0892 5.0892 9.1190 9.1190 9.1195 9.1195 k = 0.1346 0.2332 0.6464 ( 5202 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.3922 -3.3922 -3.3922 -3.3922 4.0613 4.0613 4.0619 4.0619 5.1286 5.1286 5.1295 5.1295 9.0482 9.0482 9.0487 9.0487 k = 0.1282 0.2221 0.6464 ( 5202 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4079 -3.4079 -3.4079 -3.4079 4.1536 4.1536 4.1542 4.1542 5.1685 5.1685 5.1694 5.1694 8.9783 8.9783 8.9788 8.9788 k = 0.1218 0.2110 0.6464 ( 5206 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4232 -3.4232 -3.4232 -3.4232 4.2475 4.2475 4.2480 4.2480 5.2079 5.2079 5.2088 5.2088 8.9094 8.9094 8.9098 8.9098 k = 0.1154 0.1999 0.6464 ( 5210 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4381 -3.4381 -3.4381 -3.4381 4.3426 4.3426 4.3431 4.3431 5.2467 5.2467 5.2475 5.2475 8.8411 8.8411 8.8416 8.8416 k = 0.1090 0.1887 0.6464 ( 5206 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.4524 -3.4524 -3.4524 -3.4524 4.4386 4.4386 4.4392 4.4392 5.2845 5.2845 5.2853 5.2853 8.7735 8.7735 8.7739 8.7739 k = 0.1026 0.1776 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4662 -3.4662 -3.4662 -3.4662 4.5353 4.5353 4.5359 4.5359 5.3214 5.3214 5.3221 5.3221 8.7065 8.7065 8.7069 8.7069 k = 0.0962 0.1665 0.6464 ( 5210 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4793 -3.4793 -3.4793 -3.4793 4.6323 4.6323 4.6328 4.6328 5.3570 5.3570 5.3578 5.3578 8.6400 8.6400 8.6404 8.6404 k = 0.0897 0.1554 0.6464 ( 5198 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.4919 -3.4919 -3.4919 -3.4919 4.7292 4.7292 4.7297 4.7297 5.3913 5.3913 5.3920 5.3920 8.5741 8.5741 8.5744 8.5744 k = 0.0833 0.1443 0.6464 ( 5194 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5037 -3.5037 -3.5037 -3.5037 4.8254 4.8254 4.8259 4.8259 5.4241 5.4241 5.4248 5.4248 8.5086 8.5086 8.5089 8.5089 k = 0.0769 0.1332 0.6464 ( 5202 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5148 -3.5148 -3.5148 -3.5148 4.9205 4.9205 4.9210 4.9210 5.4552 5.4552 5.4559 5.4559 8.4439 8.4439 8.4441 8.4441 k = 0.0705 0.1221 0.6464 ( 5208 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5251 -3.5251 -3.5251 -3.5251 5.0139 5.0139 5.0143 5.0143 5.4845 5.4845 5.4851 5.4851 8.3800 8.3800 8.3802 8.3802 k = 0.0641 0.1110 0.6464 ( 5212 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5347 -3.5347 -3.5347 -3.5347 5.1048 5.1048 5.1052 5.1052 5.5118 5.5118 5.5124 5.5124 8.3173 8.3173 8.3174 8.3174 k = 0.0577 0.0999 0.6464 ( 5206 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5434 -3.5434 -3.5434 -3.5434 5.1924 5.1924 5.1928 5.1928 5.5370 5.5370 5.5375 5.5375 8.2562 8.2562 8.2563 8.2563 k = 0.0513 0.0888 0.6464 ( 5202 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5513 -3.5513 -3.5513 -3.5513 5.2759 5.2759 5.2763 5.2763 5.5600 5.5600 5.5604 5.5604 8.1973 8.1973 8.1974 8.1974 k = 0.0449 0.0777 0.6464 ( 5214 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5583 -3.5583 -3.5583 -3.5583 5.3541 5.3541 5.3545 5.3545 5.5805 5.5805 5.5809 5.5809 8.1415 8.1415 8.1416 8.1416 k = 0.0385 0.0666 0.6464 ( 5218 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5644 -3.5644 -3.5644 -3.5644 5.4259 5.4259 5.4263 5.4263 5.5986 5.5986 5.5989 5.5989 8.0895 8.0895 8.0896 8.0896 k = 0.0321 0.0555 0.6464 ( 5218 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5696 -3.5696 -3.5696 -3.5696 5.4901 5.4901 5.4903 5.4903 5.6141 5.6141 5.6144 5.6144 8.0426 8.0426 8.0426 8.0426 k = 0.0256 0.0444 0.6464 ( 5210 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5739 -3.5739 -3.5739 -3.5739 5.5451 5.5451 5.5454 5.5454 5.6269 5.6269 5.6271 5.6271 8.0018 8.0018 8.0018 8.0018 k = 0.0192 0.0333 0.6464 ( 5208 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5772 -3.5772 -3.5772 -3.5772 5.5898 5.5898 5.5900 5.5900 5.6369 5.6369 5.6371 5.6371 7.9683 7.9683 7.9683 7.9683 k = 0.0128 0.0222 0.6464 ( 5204 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5796 -3.5796 -3.5796 -3.5796 5.6228 5.6228 5.6229 5.6229 5.6441 5.6441 5.6443 5.6443 7.9435 7.9435 7.9435 7.9435 k = 0.0064 0.0111 0.6464 ( 5196 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5811 -3.5811 -3.5811 -3.5811 5.6429 5.6429 5.6429 5.6429 5.6487 5.6487 5.6487 5.6487 7.9281 7.9281 7.9281 7.9281 k = 0.0000 0.0000 0.6464 ( 5204 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.5815 -3.5815 -3.5815 -3.5815 5.6489 5.6489 5.6489 5.6489 5.6510 5.6510 5.6510 5.6510 7.9229 7.9229 7.9229 7.9229 k = 0.5000 0.2887 0.6464 ( 5224 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1154 -3.1154 -3.1154 -3.1154 2.7515 2.7515 2.7515 2.7515 4.7420 4.7420 4.7420 4.7420 9.5889 9.5889 9.5889 9.5889 k = 0.5000 0.2887 0.6337 ( 5222 PWs) bands (ev): -41.7958 -41.7958 -41.7953 -41.7953 -3.2028 -3.2028 -3.0270 -3.0270 2.6304 2.6304 2.8747 2.8747 4.5997 4.5997 4.8869 4.8869 9.5365 9.5365 9.6421 9.6421 k = 0.5000 0.2887 0.6211 ( 5222 PWs) bands (ev): -41.7960 -41.7960 -41.7950 -41.7950 -3.2889 -3.2889 -2.9374 -2.9374 2.5113 2.5113 2.9998 2.9998 4.4601 4.4601 5.0345 5.0345 9.4850 9.4850 9.6960 9.6960 k = 0.5000 0.2887 0.6084 ( 5210 PWs) bands (ev): -41.7963 -41.7963 -41.7948 -41.7948 -3.3739 -3.3739 -2.8468 -2.8468 2.3944 2.3944 3.1269 3.1269 4.3232 4.3232 5.1847 5.1847 9.4345 9.4345 9.7505 9.7505 k = 0.5000 0.2887 0.5957 ( 5210 PWs) bands (ev): -41.7966 -41.7966 -41.7946 -41.7946 -3.4576 -3.4576 -2.7553 -2.7553 2.2796 2.2796 3.2559 3.2559 4.1890 4.1890 5.3375 5.3375 9.3850 9.3850 9.8055 9.8055 k = 0.5000 0.2887 0.5830 ( 5204 PWs) bands (ev): -41.7969 -41.7969 -41.7944 -41.7944 -3.5400 -3.5400 -2.6629 -2.6629 2.1670 2.1670 3.3867 3.3867 4.0574 4.0574 5.4929 5.4929 9.3367 9.3367 9.8609 9.8609 k = 0.5000 0.2887 0.5704 ( 5208 PWs) bands (ev): -41.7972 -41.7972 -41.7942 -41.7942 -3.6211 -3.6211 -2.5695 -2.5695 2.0567 2.0567 3.5193 3.5193 3.9286 3.9286 5.6509 5.6509 9.2896 9.2896 9.9166 9.9166 k = 0.5000 0.2887 0.5577 ( 5212 PWs) bands (ev): -41.7975 -41.7975 -41.7940 -41.7940 -3.7008 -3.7008 -2.4754 -2.4754 1.9485 1.9485 3.6535 3.6535 3.8025 3.8025 5.8114 5.8114 9.2439 9.2439 9.9726 9.9726 k = 0.5000 0.2887 0.5450 ( 5218 PWs) bands (ev): -41.7978 -41.7978 -41.7938 -41.7938 -3.7792 -3.7792 -2.3806 -2.3806 1.8427 1.8427 3.6792 3.6792 3.7893 3.7893 5.9744 5.9744 9.1997 9.1997 10.0286 10.0286 k = 0.5000 0.2887 0.5323 ( 5214 PWs) bands (ev): -41.7981 -41.7981 -41.7936 -41.7936 -3.8561 -3.8561 -2.2851 -2.2851 1.7391 1.7391 3.5586 3.5586 3.9266 3.9266 6.1399 6.1399 9.1570 9.1570 10.0846 10.0846 k = 0.5000 0.2887 0.5197 ( 5214 PWs) bands (ev): -41.7985 -41.7985 -41.7935 -41.7935 -3.9315 -3.9315 -2.1890 -2.1890 1.6378 1.6378 3.4407 3.4407 4.0653 4.0653 6.3080 6.3080 9.1161 9.1161 10.1405 10.1405 k = 0.5000 0.2887 0.5070 ( 5214 PWs) bands (ev): -41.7988 -41.7988 -41.7933 -41.7933 -4.0055 -4.0055 -2.0924 -2.0924 1.5389 1.5389 3.3256 3.3256 4.2051 4.2051 6.4784 6.4784 9.0770 9.0770 10.1962 10.1962 k = 0.5000 0.2887 0.4943 ( 5214 PWs) bands (ev): -41.7992 -41.7992 -41.7932 -41.7932 -4.0779 -4.0779 -1.9953 -1.9953 1.4423 1.4423 3.2133 3.2133 4.3461 4.3461 6.6513 6.6513 9.0399 9.0399 10.2515 10.2515 k = 0.5000 0.2887 0.4816 ( 5218 PWs) bands (ev): -41.7995 -41.7995 -41.7931 -41.7931 -4.1488 -4.1488 -1.8979 -1.8979 1.3481 1.3481 3.1038 3.1038 4.4879 4.4879 6.8265 6.8265 9.0050 9.0050 10.3063 10.3063 k = 0.5000 0.2887 0.4690 ( 5222 PWs) bands (ev): -41.7999 -41.7999 -41.7929 -41.7929 -4.2181 -4.2181 -1.8003 -1.8003 1.2563 1.2563 2.9970 2.9970 4.6305 4.6305 7.0041 7.0041 8.9724 8.9724 10.3605 10.3605 k = 0.5000 0.2887 0.4563 ( 5226 PWs) bands (ev): -41.8002 -41.8002 -41.7928 -41.7928 -4.2858 -4.2858 -1.7025 -1.7025 1.1669 1.1669 2.8930 2.8930 4.7736 4.7736 7.1839 7.1839 8.9424 8.9424 10.4139 10.4139 k = 0.5000 0.2887 0.4436 ( 5222 PWs) bands (ev): -41.8006 -41.8006 -41.7927 -41.7927 -4.3519 -4.3519 -1.6046 -1.6046 1.0799 1.0799 2.7919 2.7919 4.9168 4.9168 7.3661 7.3661 8.9153 8.9153 10.4665 10.4665 k = 0.5000 0.2887 0.4309 ( 5218 PWs) bands (ev): -41.8009 -41.8009 -41.7926 -41.7926 -4.4163 -4.4163 -1.5068 -1.5068 0.9953 0.9953 2.6935 2.6935 5.0600 5.0600 7.5504 7.5504 8.8912 8.8912 10.5179 10.5179 k = 0.5000 0.2887 0.4183 ( 5226 PWs) bands (ev): -41.8013 -41.8013 -41.7926 -41.7926 -4.4791 -4.4791 -1.4092 -1.4092 0.9133 0.9133 2.5979 2.5979 5.2028 5.2028 7.7369 7.7369 8.8705 8.8705 10.5682 10.5682 k = 0.5000 0.2887 0.4056 ( 5238 PWs) bands (ev): -41.8017 -41.8017 -41.7925 -41.7925 -4.5402 -4.5402 -1.3118 -1.3118 0.8337 0.8337 2.5051 2.5051 5.3447 5.3447 7.9254 7.9254 8.8536 8.8536 10.6170 10.6170 k = 0.5000 0.2887 0.3929 ( 5246 PWs) bands (ev): -41.8020 -41.8020 -41.7924 -41.7924 -4.5996 -4.5996 -1.2150 -1.2150 0.7567 0.7567 2.4152 2.4152 5.4854 5.4854 8.1161 8.1161 8.8408 8.8408 10.6644 10.6644 k = 0.5000 0.2887 0.3802 ( 5242 PWs) bands (ev): -41.8024 -41.8024 -41.7924 -41.7924 -4.6573 -4.6573 -1.1187 -1.1187 0.6823 0.6823 2.3280 2.3280 5.6242 5.6242 8.3086 8.3086 8.8327 8.8327 10.7100 10.7100 k = 0.5000 0.2887 0.3676 ( 5234 PWs) bands (ev): -41.8027 -41.8027 -41.7923 -41.7923 -4.7133 -4.7133 -1.0231 -1.0231 0.6105 0.6105 2.2437 2.2437 5.7607 5.7607 8.5031 8.5031 8.8298 8.8298 10.7538 10.7538 k = 0.5000 0.2887 0.3549 ( 5226 PWs) bands (ev): -41.8031 -41.8031 -41.7923 -41.7923 -4.7675 -4.7675 -0.9286 -0.9286 0.5413 0.5413 2.1622 2.1622 5.8940 5.8940 8.6993 8.6993 8.8326 8.8326 10.7955 10.7955 k = 0.5000 0.2887 0.3422 ( 5234 PWs) bands (ev): -41.8034 -41.8034 -41.7922 -41.7922 -4.8199 -4.8199 -0.8352 -0.8352 0.4750 0.4750 2.0836 2.0836 6.0235 6.0235 8.8419 8.8419 8.8972 8.8972 10.8350 10.8350 k = 0.5000 0.2887 0.3295 ( 5230 PWs) bands (ev): -41.8037 -41.8037 -41.7922 -41.7922 -4.8705 -4.8705 -0.7433 -0.7433 0.4116 0.4116 2.0078 2.0078 6.1484 6.1484 8.8583 8.8583 9.0967 9.0967 10.8720 10.8720 k = 0.5000 0.2887 0.3169 ( 5232 PWs) bands (ev): -41.8041 -41.8041 -41.7922 -41.7922 -4.9194 -4.9194 -0.6532 -0.6532 0.3513 0.3513 1.9348 1.9348 6.2678 6.2678 8.8826 8.8826 9.2977 9.2977 10.9064 10.9064 k = 0.5000 0.2887 0.3042 ( 5238 PWs) bands (ev): -41.8044 -41.8044 -41.7922 -41.7922 -4.9664 -4.9664 -0.5654 -0.5654 0.2944 0.2944 1.8646 1.8646 6.3808 6.3808 8.9154 8.9154 9.5000 9.5000 10.9380 10.9380 k = 0.5000 0.2887 0.2915 ( 5240 PWs) bands (ev): -41.8047 -41.8047 -41.7922 -41.7922 -5.0116 -5.0116 -0.4805 -0.4805 0.2415 0.2415 1.7973 1.7973 6.4867 6.4867 8.9575 8.9575 9.7035 9.7035 10.9665 10.9665 k = 0.5000 0.2887 0.2788 ( 5240 PWs) bands (ev): -41.8051 -41.8051 -41.7921 -41.7921 -5.0550 -5.0550 -0.3997 -0.3997 0.1934 0.1934 1.7329 1.7329 6.5847 6.5847 9.0093 9.0093 9.9080 9.9080 10.9918 10.9918 k = 0.5000 0.2887 0.2662 ( 5232 PWs) bands (ev): -41.8054 -41.8054 -41.7921 -41.7921 -5.0965 -5.0965 -0.3249 -0.3249 0.1519 0.1519 1.6713 1.6713 6.6743 6.6743 9.0713 9.0713 10.1133 10.1133 11.0137 11.0137 k = 0.5000 0.2887 0.2535 ( 5236 PWs) bands (ev): -41.8057 -41.8057 -41.7921 -41.7921 -5.1361 -5.1361 -0.2596 -0.2596 0.1205 0.1205 1.6125 1.6125 6.7551 6.7551 9.1434 9.1434 10.3191 10.3191 11.0319 11.0319 k = 0.5000 0.2887 0.2408 ( 5248 PWs) bands (ev): -41.8060 -41.8060 -41.7922 -41.7922 -5.1739 -5.1739 -0.2103 -0.2103 0.1052 0.1052 1.5566 1.5566 6.8270 6.8270 9.2256 9.2256 10.5253 10.5253 11.0462 11.0462 k = 0.5000 0.2887 0.2281 ( 5244 PWs) bands (ev): -41.8062 -41.8062 -41.7922 -41.7922 -5.2098 -5.2098 -0.1845 -0.1845 0.1134 0.1134 1.5036 1.5036 6.8902 6.8902 9.3173 9.3173 10.7316 10.7316 11.0565 11.0565 k = 0.5000 0.2887 0.2155 ( 5238 PWs) bands (ev): -41.8065 -41.8065 -41.7922 -41.7922 -5.2438 -5.2438 -0.1832 -0.1832 0.1461 0.1461 1.4534 1.4534 6.9451 6.9451 9.4178 9.4178 10.9375 10.9375 11.0627 11.0627 k = 0.5000 0.2887 0.2028 ( 5230 PWs) bands (ev): -41.8068 -41.8068 -41.7922 -41.7922 -5.2759 -5.2759 -0.1984 -0.1984 0.1949 0.1949 1.4060 1.4060 6.9922 6.9922 9.5260 9.5260 11.0647 11.0647 11.1428 11.1428 k = 0.5000 0.2887 0.1901 ( 5228 PWs) bands (ev): -41.8070 -41.8070 -41.7922 -41.7922 -5.3061 -5.3061 -0.2217 -0.2217 0.2512 0.2512 1.3616 1.3616 7.0322 7.0322 9.6408 9.6408 11.0625 11.0625 11.3469 11.3469 k = 0.5000 0.2887 0.1774 ( 5224 PWs) bands (ev): -41.8072 -41.8072 -41.7922 -41.7922 -5.3344 -5.3344 -0.2482 -0.2482 0.3099 0.3099 1.3200 1.3200 7.0659 7.0659 9.7607 9.7607 11.0564 11.0564 11.5493 11.5493 k = 0.5000 0.2887 0.1648 ( 5224 PWs) bands (ev): -41.8074 -41.8074 -41.7922 -41.7922 -5.3608 -5.3608 -0.2754 -0.2754 0.3683 0.3683 1.2812 1.2812 7.0941 7.0941 9.8843 9.8843 11.0466 11.0466 11.7494 11.7494 k = 0.5000 0.2887 0.1521 ( 5220 PWs) bands (ev): -41.8076 -41.8076 -41.7922 -41.7922 -5.3852 -5.3852 -0.3021 -0.3021 0.4249 0.4249 1.2453 1.2453 7.1176 7.1176 10.0101 10.0101 11.0335 11.0335 11.9466 11.9466 k = 0.5000 0.2887 0.1394 ( 5220 PWs) bands (ev): -41.8078 -41.8078 -41.7922 -41.7922 -5.4077 -5.4077 -0.3274 -0.3274 0.4788 0.4788 1.2123 1.2123 7.1369 7.1369 10.1363 10.1363 11.0178 11.0178 12.1398 12.1398 k = 0.5000 0.2887 0.1267 ( 5224 PWs) bands (ev): -41.8080 -41.8080 -41.7922 -41.7922 -5.4283 -5.4283 -0.3511 -0.3511 0.5293 0.5293 1.1822 1.1822 7.1527 7.1527 10.2614 10.2614 11.0000 11.0000 12.1501 12.1501 k = 0.5000 0.2887 0.1141 ( 5220 PWs) bands (ev): -41.8082 -41.8082 -41.7922 -41.7922 -5.4469 -5.4469 -0.3728 -0.3728 0.5761 0.5761 1.1549 1.1549 7.1657 7.1657 10.3836 10.3836 10.9810 10.9810 12.1243 12.1243 k = 0.5000 0.2887 0.1014 ( 5216 PWs) bands (ev): -41.8083 -41.8083 -41.7922 -41.7922 -5.4636 -5.4636 -0.3925 -0.3925 0.6188 0.6188 1.1305 1.1305 7.1761 7.1761 10.5009 10.5009 10.9615 10.9615 12.1028 12.1028 k = 0.5000 0.2887 0.0887 ( 5220 PWs) bands (ev): -41.8084 -41.8084 -41.7923 -41.7923 -5.4783 -5.4783 -0.4101 -0.4101 0.6570 0.6570 1.1089 1.1089 7.1845 7.1845 10.6114 10.6114 10.9424 10.9424 12.0851 12.0851 k = 0.5000 0.2887 0.0760 ( 5220 PWs) bands (ev): -41.8086 -41.8086 -41.7923 -41.7923 -5.4911 -5.4911 -0.4253 -0.4253 0.6906 0.6906 1.0903 1.0903 7.1911 7.1911 10.7131 10.7131 10.9242 10.9242 12.0708 12.0708 k = 0.5000 0.2887 0.0634 ( 5228 PWs) bands (ev): -41.8087 -41.8087 -41.7923 -41.7923 -5.5019 -5.5019 -0.4383 -0.4383 0.7194 0.7194 1.0745 1.0745 7.1963 7.1963 10.8040 10.8040 10.9076 10.9076 12.0594 12.0594 k = 0.5000 0.2887 0.0507 ( 5228 PWs) bands (ev): -41.8087 -41.8087 -41.7923 -41.7923 -5.5107 -5.5107 -0.4490 -0.4490 0.7432 0.7432 1.0615 1.0615 7.2003 7.2003 10.8819 10.8819 10.8933 10.8933 12.0506 12.0506 k = 0.5000 0.2887 0.0380 ( 5228 PWs) bands (ev): -41.8088 -41.8088 -41.7923 -41.7923 -5.5176 -5.5176 -0.4573 -0.4573 0.7619 0.7619 1.0515 1.0515 7.2032 7.2032 10.8817 10.8817 10.9449 10.9449 12.0441 12.0441 k = 0.5000 0.2887 0.0253 ( 5232 PWs) bands (ev): -41.8088 -41.8088 -41.7923 -41.7923 -5.5225 -5.5225 -0.4633 -0.4633 0.7752 0.7752 1.0443 1.0443 7.2052 7.2052 10.8732 10.8732 10.9913 10.9913 12.0396 12.0396 k = 0.5000 0.2887 0.0127 ( 5234 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5255 -5.5255 -0.4669 -0.4669 0.7833 0.7833 1.0400 1.0400 7.2064 7.2064 10.8679 10.8679 11.0197 11.0197 12.0370 12.0370 k = 0.5000 0.2887-0.0000 ( 5246 PWs) bands (ev): -41.8089 -41.8089 -41.7923 -41.7923 -5.5264 -5.5264 -0.4680 -0.4680 0.7860 0.7860 1.0386 1.0386 7.2068 7.2068 10.8662 10.8662 11.0293 11.0293 12.0361 12.0361 k = 0.3333 0.5774-0.0000 ( 5202 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4475 -5.4475 -0.0159 -0.0159 -0.0148 -0.0148 0.7836 0.7836 10.4076 10.4076 10.4089 10.4089 10.5753 10.5753 11.2828 11.2828 k = 0.3333 0.5774 0.0127 ( 5211 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4465 -5.4465 -0.0146 -0.0146 -0.0135 -0.0135 0.7809 0.7809 10.4046 10.4046 10.4059 10.4059 10.5764 10.5764 11.2859 11.2859 k = 0.3333 0.5774 0.0253 ( 5241 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4436 -5.4436 -0.0108 -0.0108 -0.0097 -0.0097 0.7729 0.7729 10.3953 10.3953 10.3966 10.3966 10.5795 10.5795 11.2952 11.2952 k = 0.3333 0.5774 0.0380 ( 5241 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4387 -5.4387 -0.0044 -0.0044 -0.0033 -0.0033 0.7595 0.7595 10.3793 10.3793 10.3806 10.3806 10.5848 10.5848 11.3108 11.3108 k = 0.3333 0.5774 0.0507 ( 5235 PWs) bands (ev): -41.8005 -41.8005 -41.8005 -41.8005 -5.4318 -5.4318 0.0046 0.0046 0.0057 0.0057 0.7409 0.7409 10.3557 10.3557 10.3570 10.3570 10.5922 10.5922 11.3323 11.3323 k = 0.3333 0.5774 0.0634 ( 5229 PWs) bands (ev): -41.8004 -41.8004 -41.8004 -41.8004 -5.4229 -5.4229 0.0161 0.0161 0.0172 0.0172 0.7171 0.7171 10.3236 10.3236 10.3249 10.3249 10.6017 10.6017 11.3599 11.3599 k = 0.3333 0.5774 0.0760 ( 5235 PWs) bands (ev): -41.8004 -41.8004 -41.8004 -41.8004 -5.4121 -5.4121 0.0302 0.0302 0.0313 0.0313 0.6882 0.6882 10.2816 10.2816 10.2829 10.2829 10.6132 10.6132 11.3933 11.3933 k = 0.3333 0.5774 0.0887 ( 5241 PWs) bands (ev): -41.8003 -41.8003 -41.8003 -41.8003 -5.3994 -5.3994 0.0468 0.0468 0.0479 0.0479 0.6544 0.6544 10.2283 10.2283 10.2296 10.2296 10.6269 10.6269 11.4323 11.4323 k = 0.3333 0.5774 0.1014 ( 5229 PWs) bands (ev): -41.8002 -41.8002 -41.8002 -41.8002 -5.3846 -5.3846 0.0659 0.0659 0.0670 0.0670 0.6158 0.6158 10.1624 10.1624 10.1638 10.1638 10.6427 10.6427 11.4446 11.4446 k = 0.3333 0.5774 0.1141 ( 5235 PWs) bands (ev): -41.8002 -41.8002 -41.8002 -41.8002 -5.3679 -5.3679 0.0877 0.0877 0.0887 0.0887 0.5726 0.5726 10.0830 10.0830 10.0844 10.0844 10.6605 10.6605 11.3910 11.3910 k = 0.3333 0.5774 0.1267 ( 5235 PWs) bands (ev): -41.8001 -41.8001 -41.8001 -41.8001 -5.3493 -5.3493 0.1119 0.1119 0.1130 0.1130 0.5249 0.5249 9.9898 9.9898 9.9912 9.9912 10.6804 10.6804 11.3432 11.3432 k = 0.3333 0.5774 0.1394 ( 5235 PWs) bands (ev): -41.8000 -41.8000 -41.8000 -41.8000 -5.3287 -5.3287 0.1387 0.1387 0.1398 0.1398 0.4730 0.4730 9.8831 9.8831 9.8845 9.8845 10.7023 10.7023 11.3025 11.3025 k = 0.3333 0.5774 0.1521 ( 5229 PWs) bands (ev): -41.7999 -41.7999 -41.7999 -41.7999 -5.3062 -5.3062 0.1680 0.1680 0.1691 0.1691 0.4170 0.4170 9.7639 9.7639 9.7653 9.7653 10.7263 10.7263 11.2690 11.2690 k = 0.3333 0.5774 0.1648 ( 5223 PWs) bands (ev): -41.7998 -41.7998 -41.7998 -41.7998 -5.2818 -5.2818 0.1998 0.1998 0.2009 0.2009 0.3571 0.3571 9.6334 9.6334 9.6347 9.6347 10.7524 10.7524 11.2426 11.2426 k = 0.3333 0.5774 0.1774 ( 5223 PWs) bands (ev): -41.7996 -41.7996 -41.7996 -41.7996 -5.2554 -5.2554 0.2342 0.2342 0.2353 0.2353 0.2935 0.2935 9.4932 9.4932 9.4946 9.4946 10.7804 10.7804 11.2226 11.2226 k = 0.3333 0.5774 0.1901 ( 5223 PWs) bands (ev): -41.7995 -41.7995 -41.7995 -41.7995 -5.2271 -5.2271 0.2265 0.2265 0.2710 0.2710 0.2721 0.2721 9.3448 9.3448 9.3462 9.3462 10.8105 10.8105 11.2082 11.2082 k = 0.3333 0.5774 0.2028 ( 5211 PWs) bands (ev): -41.7994 -41.7994 -41.7994 -41.7994 -5.1969 -5.1969 0.1562 0.1562 0.3104 0.3104 0.3115 0.3115 9.1898 9.1898 9.1912 9.1912 10.8425 10.8425 11.1988 11.1988 k = 0.3333 0.5774 0.2155 ( 5202 PWs) bands (ev): -41.7992 -41.7992 -41.7992 -41.7992 -5.1648 -5.1648 0.0830 0.0830 0.3522 0.3522 0.3533 0.3533 9.0295 9.0295 9.0309 9.0309 10.8765 10.8765 11.1935 11.1935 k = 0.3333 0.5774 0.2281 ( 5202 PWs) bands (ev): -41.7991 -41.7991 -41.7991 -41.7991 -5.1308 -5.1308 0.0069 0.0069 0.3966 0.3966 0.3977 0.3977 8.8649 8.8649 8.8663 8.8663 10.9124 10.9124 11.1917 11.1917 k = 0.3333 0.5774 0.2408 ( 5202 PWs) bands (ev): -41.7990 -41.7990 -41.7990 -41.7990 -5.0949 -5.0949 -0.0719 -0.0719 0.4434 0.4434 0.4445 0.4445 8.6971 8.6971 8.6985 8.6985 10.9503 10.9503 11.1930 11.1930 k = 0.3333 0.5774 0.2535 ( 5211 PWs) bands (ev): -41.7988 -41.7988 -41.7988 -41.7988 -5.0572 -5.0572 -0.1530 -0.1530 0.4926 0.4926 0.4937 0.4937 8.5269 8.5269 8.5282 8.5282 10.9901 10.9901 11.1968 11.1968 k = 0.3333 0.5774 0.2662 ( 5208 PWs) bands (ev): -41.7987 -41.7987 -41.7987 -41.7987 -5.0175 -5.0175 -0.2364 -0.2364 0.5443 0.5443 0.5454 0.5454 8.3549 8.3549 8.3563 8.3563 11.0317 11.0317 11.2028 11.2028 k = 0.3333 0.5774 0.2788 ( 5208 PWs) bands (ev): -41.7985 -41.7985 -41.7985 -41.7985 -4.9760 -4.9760 -0.3218 -0.3218 0.5984 0.5984 0.5995 0.5995 8.1818 8.1818 8.1832 8.1832 11.0752 11.0752 11.2106 11.2106 k = 0.3333 0.5774 0.2915 ( 5208 PWs) bands (ev): -41.7984 -41.7984 -41.7984 -41.7984 -4.9327 -4.9327 -0.4090 -0.4090 0.6549 0.6549 0.6559 0.6559 8.0081 8.0081 8.0094 8.0094 11.1204 11.1204 11.2200 11.2200 k = 0.3333 0.5774 0.3042 ( 5208 PWs) bands (ev): -41.7982 -41.7982 -41.7982 -41.7982 -4.8875 -4.8875 -0.4979 -0.4979 0.7137 0.7137 0.7148 0.7148 7.8342 7.8342 7.8355 7.8355 11.1675 11.1675 11.2308 11.2308 k = 0.3333 0.5774 0.3169 ( 5223 PWs) bands (ev): -41.7981 -41.7981 -41.7981 -41.7981 -4.8405 -4.8405 -0.5883 -0.5883 0.7749 0.7749 0.7760 0.7760 7.6604 7.6604 7.6618 7.6618 11.2163 11.2163 11.2427 11.2427 k = 0.3333 0.5774 0.3295 ( 5205 PWs) bands (ev): -41.7979 -41.7979 -41.7979 -41.7979 -4.7917 -4.7917 -0.6800 -0.6800 0.8384 0.8384 0.8395 0.8395 7.4872 7.4872 7.4886 7.4886 11.2556 11.2556 11.2571 11.2571 k = 0.3333 0.5774 0.3422 ( 5208 PWs) bands (ev): -41.7977 -41.7977 -41.7977 -41.7977 -4.7412 -4.7412 -0.7729 -0.7729 0.9042 0.9042 0.9053 0.9053 7.3148 7.3148 7.3162 7.3162 11.2693 11.2693 11.2708 11.2708 k = 0.3333 0.5774 0.3549 ( 5214 PWs) bands (ev): -41.7976 -41.7976 -41.7976 -41.7976 -4.6888 -4.6888 -0.8668 -0.8668 0.9723 0.9723 0.9734 0.9734 7.1435 7.1435 7.1448 7.1448 11.2837 11.2837 11.2852 11.2852 k = 0.3333 0.5774 0.3676 ( 5214 PWs) bands (ev): -41.7974 -41.7974 -41.7974 -41.7974 -4.6347 -4.6347 -0.9615 -0.9615 1.0425 1.0425 1.0436 1.0436 6.9734 6.9734 6.9748 6.9748 11.2986 11.2986 11.3001 11.3001 k = 0.3333 0.5774 0.3802 ( 5217 PWs) bands (ev): -41.7973 -41.7973 -41.7973 -41.7973 -4.5788 -4.5788 -1.0570 -1.0570 1.1149 1.1149 1.1160 1.1160 6.8049 6.8049 6.8063 6.8063 11.3138 11.3138 11.3154 11.3154 k = 0.3333 0.5774 0.3929 ( 5220 PWs) bands (ev): -41.7971 -41.7971 -41.7971 -41.7971 -4.5212 -4.5212 -1.1531 -1.1531 1.1893 1.1893 1.1904 1.1904 6.6381 6.6381 6.6395 6.6395 11.3294 11.3294 11.3310 11.3310 k = 0.3333 0.5774 0.4056 ( 5220 PWs) bands (ev): -41.7970 -41.7970 -41.7970 -41.7970 -4.4619 -4.4619 -1.2496 -1.2496 1.2658 1.2658 1.2669 1.2669 6.4733 6.4733 6.4746 6.4746 11.3452 11.3452 11.3467 11.3467 k = 0.3333 0.5774 0.4183 ( 5214 PWs) bands (ev): -41.7968 -41.7968 -41.7968 -41.7968 -4.4009 -4.4009 -1.3465 -1.3465 1.3442 1.3442 1.3452 1.3452 6.3106 6.3106 6.3119 6.3119 11.3610 11.3610 11.3625 11.3625 k = 0.3333 0.5774 0.4309 ( 5214 PWs) bands (ev): -41.7967 -41.7967 -41.7967 -41.7967 -4.3383 -4.3383 -1.4436 -1.4436 1.4243 1.4243 1.4254 1.4254 6.1502 6.1502 6.1515 6.1515 11.3767 11.3767 11.3782 11.3782 k = 0.3333 0.5774 0.4436 ( 5214 PWs) bands (ev): -41.7966 -41.7966 -41.7966 -41.7966 -4.2740 -4.2740 -1.5408 -1.5408 1.5062 1.5062 1.5072 1.5072 5.9924 5.9924 5.9937 5.9937 11.3923 11.3923 11.3938 11.3938 k = 0.3333 0.5774 0.4563 ( 5214 PWs) bands (ev): -41.7965 -41.7965 -41.7965 -41.7965 -4.2080 -4.2080 -1.6381 -1.6381 1.5895 1.5895 1.5906 1.5906 5.8373 5.8373 5.8386 5.8386 11.4075 11.4075 11.4091 11.4091 k = 0.3333 0.5774 0.4690 ( 5217 PWs) bands (ev): -41.7963 -41.7963 -41.7963 -41.7963 -4.1405 -4.1405 -1.7353 -1.7353 1.6742 1.6742 1.6753 1.6753 5.6853 5.6853 5.6866 5.6866 11.4225 11.4225 11.4240 11.4240 k = 0.3333 0.5774 0.4816 ( 5223 PWs) bands (ev): -41.7962 -41.7962 -41.7962 -41.7962 -4.0714 -4.0714 -1.8323 -1.8323 1.7600 1.7600 1.7611 1.7611 5.5366 5.5366 5.5380 5.5380 11.4369 11.4369 11.4384 11.4384 k = 0.3333 0.5774 0.4943 ( 5229 PWs) bands (ev): -41.7961 -41.7961 -41.7961 -41.7961 -4.0007 -4.0007 -1.9290 -1.9290 1.8466 1.8466 1.8477 1.8477 5.3916 5.3916 5.3930 5.3930 11.4507 11.4507 11.4523 11.4523 k = 0.3333 0.5774 0.5070 ( 5223 PWs) bands (ev): -41.7960 -41.7960 -41.7960 -41.7960 -3.9285 -3.9285 -2.0254 -2.0254 1.9336 1.9336 1.9347 1.9347 5.2507 5.2507 5.2521 5.2521 11.4639 11.4639 11.4654 11.4654 k = 0.3333 0.5774 0.5197 ( 5223 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.8548 -3.8548 -2.1214 -2.1214 2.0206 2.0206 2.0216 2.0216 5.1144 5.1144 5.1158 5.1158 11.4763 11.4763 11.4778 11.4778 k = 0.3333 0.5774 0.5323 ( 5241 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.7796 -3.7796 -2.2169 -2.2169 2.1069 2.1069 2.1079 2.1079 4.9834 4.9834 4.9848 4.9848 11.4878 11.4878 11.4893 11.4893 k = 0.3333 0.5774 0.5450 ( 5235 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.7030 -3.7030 -2.3117 -2.3117 2.1918 2.1918 2.1928 2.1928 4.8584 4.8584 4.8598 4.8598 11.4984 11.4984 11.4999 11.4999 k = 0.3333 0.5774 0.5577 ( 5226 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.6250 -3.6250 -2.4060 -2.4060 2.2742 2.2742 2.2752 2.2752 4.7406 4.7406 4.7420 4.7420 11.5079 11.5079 11.5094 11.5094 k = 0.3333 0.5774 0.5704 ( 5226 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.5456 -3.5456 -2.4995 -2.4995 2.3528 2.3528 2.3538 2.3538 4.6312 4.6312 4.6327 4.6327 11.5163 11.5163 11.5179 11.5179 k = 0.3333 0.5774 0.5830 ( 5220 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.4648 -3.4648 -2.5922 -2.5922 2.4260 2.4260 2.4269 2.4269 4.5321 4.5321 4.5335 4.5335 11.5236 11.5236 11.5251 11.5251 k = 0.3333 0.5774 0.5957 ( 5220 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.3827 -3.3827 -2.6841 -2.6841 2.4915 2.4915 2.4924 2.4924 4.4452 4.4452 4.4466 4.4466 11.5296 11.5296 11.5311 11.5311 k = 0.3333 0.5774 0.6084 ( 5229 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.2994 -3.2994 -2.7751 -2.7751 2.5469 2.5469 2.5478 2.5478 4.3732 4.3732 4.3746 4.3746 11.5343 11.5343 11.5359 11.5359 k = 0.3333 0.5774 0.6211 ( 5229 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.2149 -3.2149 -2.8652 -2.8652 2.5894 2.5894 2.5903 2.5903 4.3188 4.3188 4.3203 4.3203 11.5377 11.5377 11.5393 11.5393 k = 0.3333 0.5774 0.6337 ( 5235 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1291 -3.1291 -2.9542 -2.9542 2.6162 2.6162 2.6171 2.6171 4.2849 4.2849 4.2863 4.2863 11.5398 11.5398 11.5413 11.5413 k = 0.3333 0.5774 0.6464 ( 5238 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.0422 -3.0422 -3.0422 -3.0422 2.6254 2.6254 2.6263 2.6263 4.2733 4.2733 4.2748 4.2748 11.5405 11.5405 11.5420 11.5420 Writing output data file LiB.save init_run : 0.10s CPU 0.36s WALL ( 1 calls) electrons : 57.65s CPU 61.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.65s CPU 61.61s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 408 calls) cegterg : 48.07s CPU 48.71s WALL ( 413 calls) Called by sum_band: Called by *egterg: h_psi : 41.25s CPU 41.99s WALL ( 5467 calls) s_psi : 0.57s CPU 0.61s WALL ( 5467 calls) g_psi : 0.12s CPU 0.10s WALL ( 4646 calls) cdiaghg : 10.79s CPU 10.83s WALL ( 5054 calls) cegterg:over : 1.21s CPU 1.24s WALL ( 4646 calls) cegterg:upda : 1.08s CPU 1.11s WALL ( 4646 calls) cegterg:last : 0.70s CPU 0.69s WALL ( 1200 calls) cdiaghg:chol : 0.58s CPU 0.62s WALL ( 5054 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 5054 calls) cdiaghg:para : 0.75s CPU 0.79s WALL ( 10108 calls) Called by h_psi: h_psi:vloc : 39.61s CPU 40.33s WALL ( 5467 calls) h_psi:vnl : 1.58s CPU 1.61s WALL ( 5467 calls) add_vuspsi : 0.69s CPU 0.69s WALL ( 5467 calls) General routines calbec : 0.88s CPU 0.91s WALL ( 5467 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 37.73s CPU 38.35s WALL ( 312744 calls) davcio : 0.13s CPU 0.14s WALL ( 816 calls) Parallel routines fft_scatter : 10.99s CPU 11.29s WALL ( 312759 calls) PWSCF : 1m 6.97s CPU 1m56.52s WALL This run was terminated on: 15:45:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=