Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27:42 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: ./CaSi2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 31 21 6 885 483 78 Max 32 22 7 888 498 82 Sum 1135 757 223 31909 17603 2869 bravais-lattice index = 14 lattice parameter (alat) = 7.7214 a.u. unit-cell volume = 415.7530 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.721420 celldm(2)= 1.000000 celldm(3)= 1.042829 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.042829 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.958930 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 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= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0027322 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0027322 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0027322 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0027322 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0027322 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0027322 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027322 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0027322 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0027322 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0027322 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0027322 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0027322 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027322 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0027322 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0027322 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027322 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0027322 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0027322 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0027322 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0027322 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0027322 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0027322 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0027322 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0027322 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027322 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0027322 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0027322 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027322 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0027322 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0027322 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0027322 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0027322 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0027322 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027322 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0027322 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0027322 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0027322 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0027322 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0027322 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0027322 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0027322 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0027322 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0027322 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0027322 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0027322 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0027322 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0027322 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0027322 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0027322 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0027322 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0027322 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0027322 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0027322 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0027322 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027322 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0027322 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0027322 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0027322 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0027322 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0027322 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0027322 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0027322 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0027322 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0027322 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0027322 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0027322 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0027322 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0027322 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0027322 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0027322 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0027322 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0027322 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0027322 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0027322 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0027322 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0027322 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0027322 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0027322 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0027322 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0027322 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0027322 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0027322 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0027322 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0027322 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0027322 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0027322 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0027322 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0027322 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0027322 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0027322 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0027322 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027322 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0027322 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0027322 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0027322 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0027322 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0027322 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0027322 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0027322 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0027322 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0027322 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0027322 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0027322 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0027322 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0027322 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0027322 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0027322 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0027322 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0027322 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0027322 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0027322 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0027322 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0027322 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0027322 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0027322 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0027322 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0027322 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 128) = ( 0.0000000 0.0000000 0.0129585), wk = 0.0027322 k( 129) = ( 0.0000000 0.0000000 0.0259170), wk = 0.0027322 k( 130) = ( 0.0000000 0.0000000 0.0388755), wk = 0.0027322 k( 131) = ( 0.0000000 0.0000000 0.0518340), wk = 0.0027322 k( 132) = ( 0.0000000 0.0000000 0.0647926), wk = 0.0027322 k( 133) = ( 0.0000000 0.0000000 0.0777511), wk = 0.0027322 k( 134) = ( 0.0000000 0.0000000 0.0907096), wk = 0.0027322 k( 135) = ( 0.0000000 0.0000000 0.1036681), wk = 0.0027322 k( 136) = ( 0.0000000 0.0000000 0.1166266), wk = 0.0027322 k( 137) = ( 0.0000000 0.0000000 0.1295851), wk = 0.0027322 k( 138) = ( 0.0000000 0.0000000 0.1425436), wk = 0.0027322 k( 139) = ( 0.0000000 0.0000000 0.1555021), wk = 0.0027322 k( 140) = ( 0.0000000 0.0000000 0.1684606), wk = 0.0027322 k( 141) = ( 0.0000000 0.0000000 0.1814192), wk = 0.0027322 k( 142) = ( 0.0000000 0.0000000 0.1943777), wk = 0.0027322 k( 143) = ( 0.0000000 0.0000000 0.2073362), wk = 0.0027322 k( 144) = ( 0.0000000 0.0000000 0.2202947), wk = 0.0027322 k( 145) = ( 0.0000000 0.0000000 0.2332532), wk = 0.0027322 k( 146) = ( 0.0000000 0.0000000 0.2462117), wk = 0.0027322 k( 147) = ( 0.0000000 0.0000000 0.2591702), wk = 0.0027322 k( 148) = ( 0.0000000 0.0000000 0.2721287), wk = 0.0027322 k( 149) = ( 0.0000000 0.0000000 0.2850872), wk = 0.0027322 k( 150) = ( 0.0000000 0.0000000 0.2980458), wk = 0.0027322 k( 151) = ( 0.0000000 0.0000000 0.3110043), wk = 0.0027322 k( 152) = ( 0.0000000 0.0000000 0.3239628), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.3369213), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.3498798), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.3628383), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.3757968), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.3887553), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.4017138), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.4146724), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.4276309), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.4405894), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.4535479), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.4665064), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.4794649), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.4794649), wk = 0.0027322 k( 166) = ( 0.0111111 0.0064150 0.4794649), wk = 0.0027322 k( 167) = ( 0.0222222 0.0128300 0.4794649), wk = 0.0027322 k( 168) = ( 0.0333333 0.0192450 0.4794649), wk = 0.0027322 k( 169) = ( 0.0444444 0.0256600 0.4794649), wk = 0.0027322 k( 170) = ( 0.0555556 0.0320750 0.4794649), wk = 0.0027322 k( 171) = ( 0.0666667 0.0384900 0.4794649), wk = 0.0027322 k( 172) = ( 0.0777778 0.0449050 0.4794649), wk = 0.0027322 k( 173) = ( 0.0888889 0.0513200 0.4794649), wk = 0.0027322 k( 174) = ( 0.1000000 0.0577350 0.4794649), wk = 0.0027322 k( 175) = ( 0.1111111 0.0641500 0.4794649), wk = 0.0027322 k( 176) = ( 0.1222222 0.0705650 0.4794649), wk = 0.0027322 k( 177) = ( 0.1333333 0.0769800 0.4794649), wk = 0.0027322 k( 178) = ( 0.1444444 0.0833950 0.4794649), wk = 0.0027322 k( 179) = ( 0.1555556 0.0898100 0.4794649), wk = 0.0027322 k( 180) = ( 0.1666667 0.0962250 0.4794649), wk = 0.0027322 k( 181) = ( 0.1777778 0.1026400 0.4794649), wk = 0.0027322 k( 182) = ( 0.1888889 0.1090551 0.4794649), wk = 0.0027322 k( 183) = ( 0.2000000 0.1154701 0.4794649), wk = 0.0027322 k( 184) = ( 0.2111111 0.1218851 0.4794649), wk = 0.0027322 k( 185) = ( 0.2222222 0.1283001 0.4794649), wk = 0.0027322 k( 186) = ( 0.2333333 0.1347151 0.4794649), wk = 0.0027322 k( 187) = ( 0.2444444 0.1411301 0.4794649), wk = 0.0027322 k( 188) = ( 0.2555556 0.1475451 0.4794649), wk = 0.0027322 k( 189) = ( 0.2666667 0.1539601 0.4794649), wk = 0.0027322 k( 190) = ( 0.2777778 0.1603751 0.4794649), wk = 0.0027322 k( 191) = ( 0.2888889 0.1667901 0.4794649), wk = 0.0027322 k( 192) = ( 0.3000000 0.1732051 0.4794649), wk = 0.0027322 k( 193) = ( 0.3111111 0.1796201 0.4794649), wk = 0.0027322 k( 194) = ( 0.3222222 0.1860351 0.4794649), wk = 0.0027322 k( 195) = ( 0.3333333 0.1924501 0.4794649), wk = 0.0027322 k( 196) = ( 0.3444444 0.1988651 0.4794649), wk = 0.0027322 k( 197) = ( 0.3555556 0.2052801 0.4794649), wk = 0.0027322 k( 198) = ( 0.3666667 0.2116951 0.4794649), wk = 0.0027322 k( 199) = ( 0.3777778 0.2181101 0.4794649), wk = 0.0027322 k( 200) = ( 0.3888889 0.2245251 0.4794649), wk = 0.0027322 k( 201) = ( 0.4000000 0.2309401 0.4794649), wk = 0.0027322 k( 202) = ( 0.4111111 0.2373551 0.4794649), wk = 0.0027322 k( 203) = ( 0.4222222 0.2437701 0.4794649), wk = 0.0027322 k( 204) = ( 0.4333333 0.2501851 0.4794649), wk = 0.0027322 k( 205) = ( 0.4444444 0.2566001 0.4794649), wk = 0.0027322 k( 206) = ( 0.4555556 0.2630151 0.4794649), wk = 0.0027322 k( 207) = ( 0.4666667 0.2694301 0.4794649), wk = 0.0027322 k( 208) = ( 0.4777778 0.2758451 0.4794649), wk = 0.0027322 k( 209) = ( 0.4888889 0.2822601 0.4794649), wk = 0.0027322 k( 210) = ( 0.5000000 0.2886751 0.4794649), wk = 0.0027322 k( 211) = ( 0.5000000 0.2886751 0.4794649), wk = 0.0027322 k( 212) = ( 0.4935897 0.2997780 0.4794649), wk = 0.0027322 k( 213) = ( 0.4871795 0.3108809 0.4794649), wk = 0.0027322 k( 214) = ( 0.4807692 0.3219838 0.4794649), wk = 0.0027322 k( 215) = ( 0.4743590 0.3330867 0.4794649), wk = 0.0027322 k( 216) = ( 0.4679487 0.3441896 0.4794649), wk = 0.0027322 k( 217) = ( 0.4615385 0.3552925 0.4794649), wk = 0.0027322 k( 218) = ( 0.4551282 0.3663954 0.4794649), wk = 0.0027322 k( 219) = ( 0.4487179 0.3774983 0.4794649), wk = 0.0027322 k( 220) = ( 0.4423077 0.3886011 0.4794649), wk = 0.0027322 k( 221) = ( 0.4358974 0.3997040 0.4794649), wk = 0.0027322 k( 222) = ( 0.4294872 0.4108069 0.4794649), wk = 0.0027322 k( 223) = ( 0.4230769 0.4219098 0.4794649), wk = 0.0027322 k( 224) = ( 0.4166667 0.4330127 0.4794649), wk = 0.0027322 k( 225) = ( 0.4102564 0.4441156 0.4794649), wk = 0.0027322 k( 226) = ( 0.4038462 0.4552185 0.4794649), wk = 0.0027322 k( 227) = ( 0.3974359 0.4663214 0.4794649), wk = 0.0027322 k( 228) = ( 0.3910256 0.4774243 0.4794649), wk = 0.0027322 k( 229) = ( 0.3846154 0.4885271 0.4794649), wk = 0.0027322 k( 230) = ( 0.3782051 0.4996300 0.4794649), wk = 0.0027322 k( 231) = ( 0.3717949 0.5107329 0.4794649), wk = 0.0027322 k( 232) = ( 0.3653846 0.5218358 0.4794649), wk = 0.0027322 k( 233) = ( 0.3589744 0.5329387 0.4794649), wk = 0.0027322 k( 234) = ( 0.3525641 0.5440416 0.4794649), wk = 0.0027322 k( 235) = ( 0.3461538 0.5551445 0.4794649), wk = 0.0027322 k( 236) = ( 0.3397436 0.5662474 0.4794649), wk = 0.0027322 k( 237) = ( 0.3333333 0.5773503 0.4794649), wk = 0.0027322 k( 238) = ( 0.3333333 0.5773503 0.4794649), wk = 0.0027322 k( 239) = ( 0.3269231 0.5662474 0.4794649), wk = 0.0027322 k( 240) = ( 0.3205128 0.5551445 0.4794649), wk = 0.0027322 k( 241) = ( 0.3141026 0.5440416 0.4794649), wk = 0.0027322 k( 242) = ( 0.3076923 0.5329387 0.4794649), wk = 0.0027322 k( 243) = ( 0.3012821 0.5218358 0.4794649), wk = 0.0027322 k( 244) = ( 0.2948718 0.5107329 0.4794649), wk = 0.0027322 k( 245) = ( 0.2884615 0.4996300 0.4794649), wk = 0.0027322 k( 246) = ( 0.2820513 0.4885271 0.4794649), wk = 0.0027322 k( 247) = ( 0.2756410 0.4774243 0.4794649), wk = 0.0027322 k( 248) = ( 0.2692308 0.4663214 0.4794649), wk = 0.0027322 k( 249) = ( 0.2628205 0.4552185 0.4794649), wk = 0.0027322 k( 250) = ( 0.2564103 0.4441156 0.4794649), wk = 0.0027322 k( 251) = ( 0.2500000 0.4330127 0.4794649), wk = 0.0027322 k( 252) = ( 0.2435897 0.4219098 0.4794649), wk = 0.0027322 k( 253) = ( 0.2371795 0.4108069 0.4794649), wk = 0.0027322 k( 254) = ( 0.2307692 0.3997040 0.4794649), wk = 0.0027322 k( 255) = ( 0.2243590 0.3886011 0.4794649), wk = 0.0027322 k( 256) = ( 0.2179487 0.3774983 0.4794649), wk = 0.0027322 k( 257) = ( 0.2115385 0.3663954 0.4794649), wk = 0.0027322 k( 258) = ( 0.2051282 0.3552925 0.4794649), wk = 0.0027322 k( 259) = ( 0.1987180 0.3441896 0.4794649), wk = 0.0027322 k( 260) = ( 0.1923077 0.3330867 0.4794649), wk = 0.0027322 k( 261) = ( 0.1858974 0.3219838 0.4794649), wk = 0.0027322 k( 262) = ( 0.1794872 0.3108809 0.4794649), wk = 0.0027322 k( 263) = ( 0.1730769 0.2997780 0.4794649), wk = 0.0027322 k( 264) = ( 0.1666667 0.2886751 0.4794649), wk = 0.0027322 k( 265) = ( 0.1602564 0.2775722 0.4794649), wk = 0.0027322 k( 266) = ( 0.1538461 0.2664693 0.4794649), wk = 0.0027322 k( 267) = ( 0.1474359 0.2553665 0.4794649), wk = 0.0027322 k( 268) = ( 0.1410256 0.2442636 0.4794649), wk = 0.0027322 k( 269) = ( 0.1346154 0.2331607 0.4794649), wk = 0.0027322 k( 270) = ( 0.1282051 0.2220578 0.4794649), wk = 0.0027322 k( 271) = ( 0.1217949 0.2109549 0.4794649), wk = 0.0027322 k( 272) = ( 0.1153846 0.1998520 0.4794649), wk = 0.0027322 k( 273) = ( 0.1089744 0.1887491 0.4794649), wk = 0.0027322 k( 274) = ( 0.1025641 0.1776462 0.4794649), wk = 0.0027322 k( 275) = ( 0.0961538 0.1665434 0.4794649), wk = 0.0027322 k( 276) = ( 0.0897436 0.1554405 0.4794649), wk = 0.0027322 k( 277) = ( 0.0833333 0.1443376 0.4794649), wk = 0.0027322 k( 278) = ( 0.0769231 0.1332347 0.4794649), wk = 0.0027322 k( 279) = ( 0.0705128 0.1221318 0.4794649), wk = 0.0027322 k( 280) = ( 0.0641026 0.1110289 0.4794649), wk = 0.0027322 k( 281) = ( 0.0576923 0.0999260 0.4794649), wk = 0.0027322 k( 282) = ( 0.0512821 0.0888231 0.4794649), wk = 0.0027322 k( 283) = ( 0.0448718 0.0777202 0.4794649), wk = 0.0027322 k( 284) = ( 0.0384615 0.0666173 0.4794649), wk = 0.0027322 k( 285) = ( 0.0320513 0.0555144 0.4794649), wk = 0.0027322 k( 286) = ( 0.0256410 0.0444116 0.4794649), wk = 0.0027322 k( 287) = ( 0.0192308 0.0333087 0.4794649), wk = 0.0027322 k( 288) = ( 0.0128205 0.0222058 0.4794649), wk = 0.0027322 k( 289) = ( 0.0064103 0.0111029 0.4794649), wk = 0.0027322 k( 290) = ( 0.0000000 0.0000000 0.4794649), wk = 0.0027322 k( 291) = ( 0.5000000 0.2886751 0.4794649), wk = 0.0027322 k( 292) = ( 0.5000000 0.2886751 0.4665064), wk = 0.0027322 k( 293) = ( 0.5000000 0.2886751 0.4535479), wk = 0.0027322 k( 294) = ( 0.5000000 0.2886751 0.4405894), wk = 0.0027322 k( 295) = ( 0.5000000 0.2886751 0.4276309), wk = 0.0027322 k( 296) = ( 0.5000000 0.2886751 0.4146724), wk = 0.0027322 k( 297) = ( 0.5000000 0.2886751 0.4017138), wk = 0.0027322 k( 298) = ( 0.5000000 0.2886751 0.3887553), wk = 0.0027322 k( 299) = ( 0.5000000 0.2886751 0.3757968), wk = 0.0027322 k( 300) = ( 0.5000000 0.2886751 0.3628383), wk = 0.0027322 k( 301) = ( 0.5000000 0.2886751 0.3498798), wk = 0.0027322 k( 302) = ( 0.5000000 0.2886751 0.3369213), wk = 0.0027322 k( 303) = ( 0.5000000 0.2886751 0.3239628), wk = 0.0027322 k( 304) = ( 0.5000000 0.2886751 0.3110043), wk = 0.0027322 k( 305) = ( 0.5000000 0.2886751 0.2980458), wk = 0.0027322 k( 306) = ( 0.5000000 0.2886751 0.2850872), wk = 0.0027322 k( 307) = ( 0.5000000 0.2886751 0.2721287), wk = 0.0027322 k( 308) = ( 0.5000000 0.2886751 0.2591702), wk = 0.0027322 k( 309) = ( 0.5000000 0.2886751 0.2462117), wk = 0.0027322 k( 310) = ( 0.5000000 0.2886751 0.2332532), wk = 0.0027322 k( 311) = ( 0.5000000 0.2886751 0.2202947), wk = 0.0027322 k( 312) = ( 0.5000000 0.2886751 0.2073362), wk = 0.0027322 k( 313) = ( 0.5000000 0.2886751 0.1943777), wk = 0.0027322 k( 314) = ( 0.5000000 0.2886751 0.1814192), wk = 0.0027322 k( 315) = ( 0.5000000 0.2886751 0.1684606), wk = 0.0027322 k( 316) = ( 0.5000000 0.2886751 0.1555021), wk = 0.0027322 k( 317) = ( 0.5000000 0.2886751 0.1425436), wk = 0.0027322 k( 318) = ( 0.5000000 0.2886751 0.1295851), wk = 0.0027322 k( 319) = ( 0.5000000 0.2886751 0.1166266), wk = 0.0027322 k( 320) = ( 0.5000000 0.2886751 0.1036681), wk = 0.0027322 k( 321) = ( 0.5000000 0.2886751 0.0907096), wk = 0.0027322 k( 322) = ( 0.5000000 0.2886751 0.0777511), wk = 0.0027322 k( 323) = ( 0.5000000 0.2886751 0.0647926), wk = 0.0027322 k( 324) = ( 0.5000000 0.2886751 0.0518340), wk = 0.0027322 k( 325) = ( 0.5000000 0.2886751 0.0388755), wk = 0.0027322 k( 326) = ( 0.5000000 0.2886751 0.0259170), wk = 0.0027322 k( 327) = ( 0.5000000 0.2886751 0.0129585), wk = 0.0027322 k( 328) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027322 k( 329) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027322 k( 330) = ( 0.3333333 0.5773503 0.0129585), wk = 0.0027322 k( 331) = ( 0.3333333 0.5773503 0.0259170), wk = 0.0027322 k( 332) = ( 0.3333333 0.5773503 0.0388755), wk = 0.0027322 k( 333) = ( 0.3333333 0.5773503 0.0518340), wk = 0.0027322 k( 334) = ( 0.3333333 0.5773503 0.0647926), wk = 0.0027322 k( 335) = ( 0.3333333 0.5773503 0.0777511), wk = 0.0027322 k( 336) = ( 0.3333333 0.5773503 0.0907096), wk = 0.0027322 k( 337) = ( 0.3333333 0.5773503 0.1036681), wk = 0.0027322 k( 338) = ( 0.3333333 0.5773503 0.1166266), wk = 0.0027322 k( 339) = ( 0.3333333 0.5773503 0.1295851), wk = 0.0027322 k( 340) = ( 0.3333333 0.5773503 0.1425436), wk = 0.0027322 k( 341) = ( 0.3333333 0.5773503 0.1555021), wk = 0.0027322 k( 342) = ( 0.3333333 0.5773503 0.1684606), wk = 0.0027322 k( 343) = ( 0.3333333 0.5773503 0.1814192), wk = 0.0027322 k( 344) = ( 0.3333333 0.5773503 0.1943777), wk = 0.0027322 k( 345) = ( 0.3333333 0.5773503 0.2073362), wk = 0.0027322 k( 346) = ( 0.3333333 0.5773503 0.2202947), wk = 0.0027322 k( 347) = ( 0.3333333 0.5773503 0.2332532), wk = 0.0027322 k( 348) = ( 0.3333333 0.5773503 0.2462117), wk = 0.0027322 k( 349) = ( 0.3333333 0.5773503 0.2591702), wk = 0.0027322 k( 350) = ( 0.3333333 0.5773503 0.2721287), wk = 0.0027322 k( 351) = ( 0.3333333 0.5773503 0.2850872), wk = 0.0027322 k( 352) = ( 0.3333333 0.5773503 0.2980458), wk = 0.0027322 k( 353) = ( 0.3333333 0.5773503 0.3110043), wk = 0.0027322 k( 354) = ( 0.3333333 0.5773503 0.3239628), wk = 0.0027322 k( 355) = ( 0.3333333 0.5773503 0.3369213), wk = 0.0027322 k( 356) = ( 0.3333333 0.5773503 0.3498798), wk = 0.0027322 k( 357) = ( 0.3333333 0.5773503 0.3628383), wk = 0.0027322 k( 358) = ( 0.3333333 0.5773503 0.3757968), wk = 0.0027322 k( 359) = ( 0.3333333 0.5773503 0.3887553), wk = 0.0027322 k( 360) = ( 0.3333333 0.5773503 0.4017138), wk = 0.0027322 k( 361) = ( 0.3333333 0.5773503 0.4146724), wk = 0.0027322 k( 362) = ( 0.3333333 0.5773503 0.4276309), wk = 0.0027322 k( 363) = ( 0.3333333 0.5773503 0.4405894), wk = 0.0027322 k( 364) = ( 0.3333333 0.5773503 0.4535479), wk = 0.0027322 k( 365) = ( 0.3333333 0.5773503 0.4665064), wk = 0.0027322 k( 366) = ( 0.3333333 0.5773503 0.4794649), wk = 0.0027322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0027322 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0027322 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0027322 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0027322 k( 6) = ( 0.0555556 0.0000000 -0.0000000), wk = 0.0027322 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0027322 k( 8) = ( 0.0777778 -0.0000000 -0.0000000), wk = 0.0027322 k( 9) = ( 0.0888889 0.0000000 -0.0000000), wk = 0.0027322 k( 10) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0027322 k( 11) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0027322 k( 12) = ( 0.1222222 0.0000000 -0.0000000), wk = 0.0027322 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0027322 k( 14) = ( 0.1444444 -0.0000000 -0.0000000), wk = 0.0027322 k( 15) = ( 0.1555556 -0.0000000 -0.0000000), wk = 0.0027322 k( 16) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0027322 k( 17) = ( 0.1777778 0.0000000 -0.0000000), wk = 0.0027322 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0027322 k( 19) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0027322 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0027322 k( 21) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0027322 k( 22) = ( 0.2333333 0.0000000 -0.0000000), wk = 0.0027322 k( 23) = ( 0.2444444 0.0000000 -0.0000000), wk = 0.0027322 k( 24) = ( 0.2555556 -0.0000000 -0.0000000), wk = 0.0027322 k( 25) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0027322 k( 26) = ( 0.2777778 -0.0000000 -0.0000000), wk = 0.0027322 k( 27) = ( 0.2888889 -0.0000000 0.0000000), wk = 0.0027322 k( 28) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0027322 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0027322 k( 30) = ( 0.3222222 0.0000000 -0.0000000), wk = 0.0027322 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0027322 k( 32) = ( 0.3444444 0.0000000 -0.0000000), wk = 0.0027322 k( 33) = ( 0.3555556 0.0000000 -0.0000000), wk = 0.0027322 k( 34) = ( 0.3666667 0.0000000 -0.0000000), wk = 0.0027322 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0027322 k( 36) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0027322 k( 37) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0027322 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0027322 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0027322 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0027322 k( 41) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0027322 k( 42) = ( 0.4555556 -0.0000000 -0.0000000), wk = 0.0027322 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0027322 k( 44) = ( 0.4777778 0.0000000 -0.0000000), wk = 0.0027322 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0027322 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027322 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027322 k( 48) = ( 0.4935897 0.0128205 -0.0000000), wk = 0.0027322 k( 49) = ( 0.4871795 0.0256410 -0.0000000), wk = 0.0027322 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0027322 k( 51) = ( 0.4743590 0.0512821 -0.0000000), wk = 0.0027322 k( 52) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0027322 k( 53) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0027322 k( 54) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0027322 k( 55) = ( 0.4487179 0.1025641 -0.0000000), wk = 0.0027322 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0027322 k( 57) = ( 0.4358974 0.1282051 -0.0000000), wk = 0.0027322 k( 58) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0027322 k( 59) = ( 0.4230769 0.1538462 -0.0000000), wk = 0.0027322 k( 60) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0027322 k( 61) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0027322 k( 62) = ( 0.4038462 0.1923077 -0.0000000), wk = 0.0027322 k( 63) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0027322 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0027322 k( 65) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0027322 k( 66) = ( 0.3782051 0.2435897 -0.0000000), wk = 0.0027322 k( 67) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0027322 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0027322 k( 69) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0027322 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0027322 k( 71) = ( 0.3461538 0.3076923 -0.0000000), wk = 0.0027322 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0027322 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 75) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0027322 k( 76) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0027322 k( 77) = ( 0.3141026 0.3141026 -0.0000000), wk = 0.0027322 k( 78) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0027322 k( 79) = ( 0.3012821 0.3012820 -0.0000000), wk = 0.0027322 k( 80) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0027322 k( 81) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0027322 k( 82) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0027322 k( 83) = ( 0.2756410 0.2756410 -0.0000000), wk = 0.0027322 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0027322 k( 85) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0027322 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0027322 k( 87) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027322 k( 88) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0027322 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0027322 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0027322 k( 91) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0027322 k( 92) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0027322 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0027322 k( 94) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0027322 k( 95) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0027322 k( 96) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0027322 k( 97) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0027322 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0027322 k( 99) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0027322 k( 100) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027322 k( 101) = ( 0.1602564 0.1602564 0.0000000), wk = 0.0027322 k( 102) = ( 0.1538461 0.1538462 0.0000000), wk = 0.0027322 k( 103) = ( 0.1474359 0.1474359 -0.0000000), wk = 0.0027322 k( 104) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0027322 k( 105) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0027322 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0027322 k( 107) = ( 0.1217949 0.1217949 -0.0000000), wk = 0.0027322 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0027322 k( 109) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0027322 k( 110) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0027322 k( 111) = ( 0.0961538 0.0961539 -0.0000000), wk = 0.0027322 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0027322 k( 113) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027322 k( 114) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0027322 k( 115) = ( 0.0705128 0.0705128 -0.0000000), wk = 0.0027322 k( 116) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0027322 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0027322 k( 118) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0027322 k( 119) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0027322 k( 120) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0027322 k( 121) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0027322 k( 122) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0027322 k( 123) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0027322 k( 124) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0027322 k( 125) = ( 0.0064103 0.0064103 -0.0000000), wk = 0.0027322 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027322 k( 128) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0027322 k( 129) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0027322 k( 130) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0027322 k( 131) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0027322 k( 132) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0027322 k( 133) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0027322 k( 134) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0027322 k( 135) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0027322 k( 136) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0027322 k( 137) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0027322 k( 138) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0027322 k( 139) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0027322 k( 140) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0027322 k( 141) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0027322 k( 142) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0027322 k( 143) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0027322 k( 144) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0027322 k( 145) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0027322 k( 146) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0027322 k( 147) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0027322 k( 148) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0027322 k( 149) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0027322 k( 150) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0027322 k( 151) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0027322 k( 152) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0027322 k( 153) = ( 0.0000000 0.0000000 0.3513514), wk = 0.0027322 k( 154) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0027322 k( 155) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0027322 k( 156) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0027322 k( 157) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0027322 k( 158) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0027322 k( 159) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0027322 k( 160) = ( 0.0000000 0.0000000 0.4459460), wk = 0.0027322 k( 161) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0027322 k( 162) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0027322 k( 163) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0027322 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 166) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0027322 k( 167) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0027322 k( 168) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0027322 k( 169) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0027322 k( 170) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0027322 k( 171) = ( 0.0666667 -0.0000000 0.5000000), wk = 0.0027322 k( 172) = ( 0.0777778 -0.0000000 0.5000000), wk = 0.0027322 k( 173) = ( 0.0888889 0.0000000 0.5000000), wk = 0.0027322 k( 174) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027322 k( 175) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0027322 k( 176) = ( 0.1222222 0.0000000 0.5000000), wk = 0.0027322 k( 177) = ( 0.1333333 -0.0000000 0.5000000), wk = 0.0027322 k( 178) = ( 0.1444444 -0.0000000 0.5000000), wk = 0.0027322 k( 179) = ( 0.1555556 -0.0000000 0.5000000), wk = 0.0027322 k( 180) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0027322 k( 181) = ( 0.1777778 0.0000000 0.5000000), wk = 0.0027322 k( 182) = ( 0.1888889 -0.0000000 0.5000000), wk = 0.0027322 k( 183) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027322 k( 184) = ( 0.2111111 -0.0000000 0.5000000), wk = 0.0027322 k( 185) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0027322 k( 186) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0027322 k( 187) = ( 0.2444444 0.0000000 0.5000000), wk = 0.0027322 k( 188) = ( 0.2555556 -0.0000000 0.5000000), wk = 0.0027322 k( 189) = ( 0.2666667 -0.0000000 0.5000000), wk = 0.0027322 k( 190) = ( 0.2777778 -0.0000000 0.5000000), wk = 0.0027322 k( 191) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0027322 k( 192) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0027322 k( 193) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0027322 k( 194) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0027322 k( 195) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0027322 k( 196) = ( 0.3444444 0.0000000 0.5000000), wk = 0.0027322 k( 197) = ( 0.3555556 0.0000000 0.5000000), wk = 0.0027322 k( 198) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0027322 k( 199) = ( 0.3777778 -0.0000000 0.5000000), wk = 0.0027322 k( 200) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0027322 k( 201) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027322 k( 202) = ( 0.4111111 -0.0000000 0.5000000), wk = 0.0027322 k( 203) = ( 0.4222222 -0.0000000 0.5000000), wk = 0.0027322 k( 204) = ( 0.4333333 -0.0000000 0.5000000), wk = 0.0027322 k( 205) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0027322 k( 206) = ( 0.4555556 -0.0000000 0.5000000), wk = 0.0027322 k( 207) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0027322 k( 208) = ( 0.4777778 0.0000000 0.5000000), wk = 0.0027322 k( 209) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0027322 k( 210) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 212) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0027322 k( 213) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0027322 k( 214) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0027322 k( 215) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0027322 k( 216) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0027322 k( 217) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0027322 k( 218) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0027322 k( 219) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0027322 k( 220) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0027322 k( 221) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0027322 k( 222) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0027322 k( 223) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0027322 k( 224) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027322 k( 225) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0027322 k( 226) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0027322 k( 227) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0027322 k( 228) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0027322 k( 229) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0027322 k( 230) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0027322 k( 231) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0027322 k( 232) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0027322 k( 233) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0027322 k( 234) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0027322 k( 235) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0027322 k( 236) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0027322 k( 237) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 k( 238) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 k( 239) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0027322 k( 240) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0027322 k( 241) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0027322 k( 242) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0027322 k( 243) = ( 0.3012821 0.3012820 0.5000000), wk = 0.0027322 k( 244) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0027322 k( 245) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0027322 k( 246) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0027322 k( 247) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0027322 k( 248) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0027322 k( 249) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0027322 k( 250) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0027322 k( 251) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027322 k( 252) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0027322 k( 253) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0027322 k( 254) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0027322 k( 255) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0027322 k( 256) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0027322 k( 257) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0027322 k( 258) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0027322 k( 259) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0027322 k( 260) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0027322 k( 261) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0027322 k( 262) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0027322 k( 263) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0027322 k( 264) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027322 k( 265) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0027322 k( 266) = ( 0.1538461 0.1538462 0.5000000), wk = 0.0027322 k( 267) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0027322 k( 268) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0027322 k( 269) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0027322 k( 270) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0027322 k( 271) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0027322 k( 272) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0027322 k( 273) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0027322 k( 274) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0027322 k( 275) = ( 0.0961538 0.0961539 0.5000000), wk = 0.0027322 k( 276) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0027322 k( 277) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0027322 k( 278) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0027322 k( 279) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0027322 k( 280) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0027322 k( 281) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0027322 k( 282) = ( 0.0512821 0.0512820 0.5000000), wk = 0.0027322 k( 283) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0027322 k( 284) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0027322 k( 285) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0027322 k( 286) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0027322 k( 287) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0027322 k( 288) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0027322 k( 289) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0027322 k( 290) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027322 k( 291) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027322 k( 292) = ( 0.5000000 0.0000000 0.4864865), wk = 0.0027322 k( 293) = ( 0.5000000 0.0000000 0.4729730), wk = 0.0027322 k( 294) = ( 0.5000000 0.0000000 0.4594595), wk = 0.0027322 k( 295) = ( 0.5000000 0.0000000 0.4459459), wk = 0.0027322 k( 296) = ( 0.5000000 0.0000000 0.4324324), wk = 0.0027322 k( 297) = ( 0.5000000 0.0000000 0.4189189), wk = 0.0027322 k( 298) = ( 0.5000000 0.0000000 0.4054054), wk = 0.0027322 k( 299) = ( 0.5000000 0.0000000 0.3918919), wk = 0.0027322 k( 300) = ( 0.5000000 0.0000000 0.3783784), wk = 0.0027322 k( 301) = ( 0.5000000 0.0000000 0.3648649), wk = 0.0027322 k( 302) = ( 0.5000000 0.0000000 0.3513514), wk = 0.0027322 k( 303) = ( 0.5000000 0.0000000 0.3378378), wk = 0.0027322 k( 304) = ( 0.5000000 0.0000000 0.3243243), wk = 0.0027322 k( 305) = ( 0.5000000 0.0000000 0.3108108), wk = 0.0027322 k( 306) = ( 0.5000000 0.0000000 0.2972973), wk = 0.0027322 k( 307) = ( 0.5000000 0.0000000 0.2837838), wk = 0.0027322 k( 308) = ( 0.5000000 0.0000000 0.2702703), wk = 0.0027322 k( 309) = ( 0.5000000 0.0000000 0.2567568), wk = 0.0027322 k( 310) = ( 0.5000000 0.0000000 0.2432432), wk = 0.0027322 k( 311) = ( 0.5000000 0.0000000 0.2297297), wk = 0.0027322 k( 312) = ( 0.5000000 0.0000000 0.2162162), wk = 0.0027322 k( 313) = ( 0.5000000 0.0000000 0.2027027), wk = 0.0027322 k( 314) = ( 0.5000000 0.0000000 0.1891892), wk = 0.0027322 k( 315) = ( 0.5000000 0.0000000 0.1756757), wk = 0.0027322 k( 316) = ( 0.5000000 0.0000000 0.1621622), wk = 0.0027322 k( 317) = ( 0.5000000 0.0000000 0.1486487), wk = 0.0027322 k( 318) = ( 0.5000000 0.0000000 0.1351351), wk = 0.0027322 k( 319) = ( 0.5000000 0.0000000 0.1216216), wk = 0.0027322 k( 320) = ( 0.5000000 0.0000000 0.1081081), wk = 0.0027322 k( 321) = ( 0.5000000 0.0000000 0.0945946), wk = 0.0027322 k( 322) = ( 0.5000000 0.0000000 0.0810811), wk = 0.0027322 k( 323) = ( 0.5000000 0.0000000 0.0675676), wk = 0.0027322 k( 324) = ( 0.5000000 0.0000000 0.0540541), wk = 0.0027322 k( 325) = ( 0.5000000 0.0000000 0.0405405), wk = 0.0027322 k( 326) = ( 0.5000000 0.0000000 0.0270270), wk = 0.0027322 k( 327) = ( 0.5000000 0.0000000 0.0135135), wk = 0.0027322 k( 328) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027322 k( 329) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027322 k( 330) = ( 0.3333333 0.3333333 0.0135135), wk = 0.0027322 k( 331) = ( 0.3333333 0.3333333 0.0270270), wk = 0.0027322 k( 332) = ( 0.3333333 0.3333333 0.0405405), wk = 0.0027322 k( 333) = ( 0.3333333 0.3333333 0.0540541), wk = 0.0027322 k( 334) = ( 0.3333333 0.3333333 0.0675676), wk = 0.0027322 k( 335) = ( 0.3333333 0.3333333 0.0810811), wk = 0.0027322 k( 336) = ( 0.3333333 0.3333333 0.0945946), wk = 0.0027322 k( 337) = ( 0.3333333 0.3333333 0.1081081), wk = 0.0027322 k( 338) = ( 0.3333333 0.3333333 0.1216216), wk = 0.0027322 k( 339) = ( 0.3333333 0.3333333 0.1351351), wk = 0.0027322 k( 340) = ( 0.3333333 0.3333333 0.1486487), wk = 0.0027322 k( 341) = ( 0.3333333 0.3333333 0.1621622), wk = 0.0027322 k( 342) = ( 0.3333333 0.3333333 0.1756757), wk = 0.0027322 k( 343) = ( 0.3333333 0.3333333 0.1891892), wk = 0.0027322 k( 344) = ( 0.3333333 0.3333333 0.2027027), wk = 0.0027322 k( 345) = ( 0.3333333 0.3333333 0.2162162), wk = 0.0027322 k( 346) = ( 0.3333333 0.3333333 0.2297297), wk = 0.0027322 k( 347) = ( 0.3333333 0.3333333 0.2432432), wk = 0.0027322 k( 348) = ( 0.3333333 0.3333333 0.2567568), wk = 0.0027322 k( 349) = ( 0.3333333 0.3333333 0.2702703), wk = 0.0027322 k( 350) = ( 0.3333333 0.3333333 0.2837838), wk = 0.0027322 k( 351) = ( 0.3333333 0.3333333 0.2972973), wk = 0.0027322 k( 352) = ( 0.3333333 0.3333333 0.3108108), wk = 0.0027322 k( 353) = ( 0.3333333 0.3333333 0.3243243), wk = 0.0027322 k( 354) = ( 0.3333333 0.3333333 0.3378378), wk = 0.0027322 k( 355) = ( 0.3333333 0.3333333 0.3513514), wk = 0.0027322 k( 356) = ( 0.3333333 0.3333333 0.3648649), wk = 0.0027322 k( 357) = ( 0.3333333 0.3333333 0.3783784), wk = 0.0027322 k( 358) = ( 0.3333333 0.3333333 0.3918919), wk = 0.0027322 k( 359) = ( 0.3333333 0.3333333 0.4054054), wk = 0.0027322 k( 360) = ( 0.3333333 0.3333333 0.4189189), wk = 0.0027322 k( 361) = ( 0.3333333 0.3333333 0.4324324), wk = 0.0027322 k( 362) = ( 0.3333333 0.3333333 0.4459460), wk = 0.0027322 k( 363) = ( 0.3333333 0.3333333 0.4594595), wk = 0.0027322 k( 364) = ( 0.3333333 0.3333333 0.4729730), wk = 0.0027322 k( 365) = ( 0.3333333 0.3333333 0.4864865), wk = 0.0027322 k( 366) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027322 Dense grid: 31909 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17603 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 132, 26) NL pseudopotentials 0.10 Mb ( 66, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 888) G-vector shells 0.00 Mb ( 416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 132, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaSi2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4.0 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.2 secs Computing kpt #: 5 total cpu time spent up to now is 5.6 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 6.2 secs Computing kpt #: 7 total cpu time spent up to now is 6.6 secs Computing kpt #: 8 total cpu time spent up to now is 7.1 secs Computing kpt #: 9 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 7.6 secs Computing kpt #: 10 total cpu time spent up to now is 8.0 secs Computing kpt #: 11 total cpu time spent up to now is 8.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.9 secs Computing kpt #: 13 total cpu time spent up to now is 9.2 secs Computing kpt #: 14 total cpu time spent up to now is 9.5 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.0 secs Computing kpt #: 17 total cpu time spent up to now is 10.1 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.6 secs Computing kpt #: 20 total cpu time spent up to now is 10.7 secs Computing kpt #: 21 total cpu time spent up to now is 10.9 secs Computing kpt #: 22 total cpu time spent up to now is 11.1 secs Computing kpt #: 23 total cpu time spent up to now is 11.3 secs Computing kpt #: 24 total cpu time spent up to now is 11.6 secs Computing kpt #: 25 total cpu time spent up to now is 11.9 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.7 secs Computing kpt #: 29 total cpu time spent up to now is 13.0 secs Computing kpt #: 30 total cpu time spent up to now is 13.3 secs Computing kpt #: 31 total cpu time spent up to now is 13.5 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 14.0 secs Computing kpt #: 34 total cpu time spent up to now is 14.2 secs Computing kpt #: 35 total cpu time spent up to now is 14.4 secs Computing kpt #: 36 total cpu time spent up to now is 14.7 secs Computing kpt #: 37 total cpu time spent up to now is 14.9 secs Computing kpt #: 38 total cpu time spent up to now is 15.1 secs Computing kpt #: 39 total cpu time spent up to now is 15.4 secs Computing kpt #: 40 total cpu time spent up to now is 15.6 secs Computing kpt #: 41 total cpu time spent up to now is 15.9 secs Computing kpt #: 42 total cpu time spent up to now is 16.1 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.8 secs Computing kpt #: 46 total cpu time spent up to now is 17.0 secs Computing kpt #: 47 total cpu time spent up to now is 17.2 secs Computing kpt #: 48 total cpu time spent up to now is 17.4 secs Computing kpt #: 49 total cpu time spent up to now is 17.6 secs Computing kpt #: 50 total cpu time spent up to now is 17.8 secs Computing kpt #: 51 total cpu time spent up to now is 18.0 secs Computing kpt #: 52 total cpu time spent up to now is 18.2 secs Computing kpt #: 53 total cpu time spent up to now is 18.4 secs Computing kpt #: 54 total cpu time spent up to now is 18.6 secs Computing kpt #: 55 total cpu time spent up to now is 18.8 secs Computing kpt #: 56 total cpu time spent up to now is 19.1 secs Computing kpt #: 57 total cpu time spent up to now is 19.3 secs Computing kpt #: 58 total cpu time spent up to now is 19.6 secs Computing kpt #: 59 total cpu time spent up to now is 19.8 secs Computing kpt #: 60 total cpu time spent up to now is 20.1 secs Computing kpt #: 61 total cpu time spent up to now is 20.4 secs Computing kpt #: 62 total cpu time spent up to now is 20.7 secs Computing kpt #: 63 total cpu time spent up to now is 21.0 secs Computing kpt #: 64 total cpu time spent up to now is 21.4 secs Computing kpt #: 65 total cpu time spent up to now is 21.7 secs Computing kpt #: 66 total cpu time spent up to now is 22.0 secs Computing kpt #: 67 total cpu time spent up to now is 22.3 secs Computing kpt #: 68 total cpu time spent up to now is 22.6 secs Computing kpt #: 69 total cpu time spent up to now is 23.0 secs Computing kpt #: 70 total cpu time spent up to now is 23.3 secs Computing kpt #: 71 total cpu time spent up to now is 23.7 secs Computing kpt #: 72 total cpu time spent up to now is 24.0 secs Computing kpt #: 73 total cpu time spent up to now is 24.3 secs Computing kpt #: 74 total cpu time spent up to now is 24.5 secs Computing kpt #: 75 total cpu time spent up to now is 24.8 secs Computing kpt #: 76 total cpu time spent up to now is 25.1 secs Computing kpt #: 77 total cpu time spent up to now is 25.4 secs Computing kpt #: 78 total cpu time spent up to now is 25.7 secs Computing kpt #: 79 total cpu time spent up to now is 26.1 secs Computing kpt #: 80 total cpu time spent up to now is 26.6 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.2 secs Computing kpt #: 82 total cpu time spent up to now is 27.7 secs Computing kpt #: 83 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 28.3 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 28.9 secs Computing kpt #: 85 total cpu time spent up to now is 29.4 secs Computing kpt #: 86 total cpu time spent up to now is 29.7 secs Computing kpt #: 87 total cpu time spent up to now is 30.1 secs Computing kpt #: 88 total cpu time spent up to now is 30.4 secs Computing kpt #: 89 total cpu time spent up to now is 30.7 secs Computing kpt #: 90 total cpu time spent up to now is 31.0 secs Computing kpt #: 91 total cpu time spent up to now is 31.3 secs Computing kpt #: 92 total cpu time spent up to now is 31.6 secs Computing kpt #: 93 total cpu time spent up to now is 31.9 secs Computing kpt #: 94 total cpu time spent up to now is 32.2 secs Computing kpt #: 95 total cpu time spent up to now is 32.5 secs Computing kpt #: 96 total cpu time spent up to now is 32.8 secs Computing kpt #: 97 total cpu time spent up to now is 33.1 secs Computing kpt #: 98 total cpu time spent up to now is 33.4 secs Computing kpt #: 99 total cpu time spent up to now is 33.7 secs Computing kpt #: 100 total cpu time spent up to now is 34.0 secs Computing kpt #: 101 total cpu time spent up to now is 34.3 secs Computing kpt #: 102 total cpu time spent up to now is 34.6 secs Computing kpt #: 103 total cpu time spent up to now is 34.9 secs Computing kpt #: 104 total cpu time spent up to now is 35.3 secs Computing kpt #: 105 total cpu time spent up to now is 35.6 secs Computing kpt #: 106 total cpu time spent up to now is 35.8 secs Computing kpt #: 107 total cpu time spent up to now is 36.0 secs Computing kpt #: 108 total cpu time spent up to now is 36.3 secs Computing kpt #: 109 total cpu time spent up to now is 36.5 secs Computing kpt #: 110 total cpu time spent up to now is 36.8 secs Computing kpt #: 111 total cpu time spent up to now is 37.0 secs Computing kpt #: 112 total cpu time spent up to now is 37.2 secs Computing kpt #: 113 total cpu time spent up to now is 37.5 secs Computing kpt #: 114 total cpu time spent up to now is 37.7 secs Computing kpt #: 115 total cpu time spent up to now is 38.0 secs Computing kpt #: 116 total cpu time spent up to now is 38.3 secs Computing kpt #: 117 total cpu time spent up to now is 38.5 secs Computing kpt #: 118 total cpu time spent up to now is 38.8 secs Computing kpt #: 119 total cpu time spent up to now is 39.1 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 39.7 secs Computing kpt #: 121 total cpu time spent up to now is 40.2 secs Computing kpt #: 122 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 40.8 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 41.3 secs Computing kpt #: 124 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 41.9 secs Computing kpt #: 125 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 42.5 secs Computing kpt #: 126 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 43.0 secs Computing kpt #: 127 total cpu time spent up to now is 43.5 secs Computing kpt #: 128 total cpu time spent up to now is 43.8 secs Computing kpt #: 129 total cpu time spent up to now is 44.2 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.8 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 45.4 secs Computing kpt #: 132 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 45.9 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 46.5 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 47.1 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 47.7 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 48.2 secs Computing kpt #: 137 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 48.8 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 49.4 secs Computing kpt #: 139 total cpu time spent up to now is 49.8 secs Computing kpt #: 140 total cpu time spent up to now is 50.1 secs Computing kpt #: 141 total cpu time spent up to now is 50.4 secs Computing kpt #: 142 total cpu time spent up to now is 50.8 secs Computing kpt #: 143 total cpu time spent up to now is 51.1 secs Computing kpt #: 144 total cpu time spent up to now is 51.3 secs Computing kpt #: 145 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 51.9 secs Computing kpt #: 146 total cpu time spent up to now is 52.2 secs Computing kpt #: 147 total cpu time spent up to now is 52.5 secs Computing kpt #: 148 total cpu time spent up to now is 52.9 secs Computing kpt #: 149 total cpu time spent up to now is 53.2 secs Computing kpt #: 150 total cpu time spent up to now is 53.5 secs Computing kpt #: 151 total cpu time spent up to now is 53.8 secs Computing kpt #: 152 total cpu time spent up to now is 54.2 secs Computing kpt #: 153 total cpu time spent up to now is 54.4 secs Computing kpt #: 154 total cpu time spent up to now is 54.6 secs Computing kpt #: 155 total cpu time spent up to now is 54.9 secs Computing kpt #: 156 total cpu time spent up to now is 55.1 secs Computing kpt #: 157 total cpu time spent up to now is 55.3 secs Computing kpt #: 158 total cpu time spent up to now is 55.5 secs Computing kpt #: 159 total cpu time spent up to now is 55.8 secs Computing kpt #: 160 total cpu time spent up to now is 56.0 secs Computing kpt #: 161 total cpu time spent up to now is 56.2 secs Computing kpt #: 162 total cpu time spent up to now is 56.4 secs Computing kpt #: 163 total cpu time spent up to now is 56.6 secs Computing kpt #: 164 total cpu time spent up to now is 56.8 secs Computing kpt #: 165 total cpu time spent up to now is 57.0 secs Computing kpt #: 166 total cpu time spent up to now is 57.2 secs Computing kpt #: 167 total cpu time spent up to now is 57.4 secs Computing kpt #: 168 total cpu time spent up to now is 57.6 secs Computing kpt #: 169 total cpu time spent up to now is 57.8 secs Computing kpt #: 170 total cpu time spent up to now is 58.0 secs Computing kpt #: 171 total cpu time spent up to now is 58.2 secs Computing kpt #: 172 total cpu time spent up to now is 58.4 secs Computing kpt #: 173 total cpu time spent up to now is 58.7 secs Computing kpt #: 174 total cpu time spent up to now is 58.9 secs Computing kpt #: 175 total cpu time spent up to now is 59.1 secs Computing kpt #: 176 total cpu time spent up to now is 59.3 secs Computing kpt #: 177 total cpu time spent up to now is 59.5 secs Computing kpt #: 178 total cpu time spent up to now is 59.7 secs Computing kpt #: 179 total cpu time spent up to now is 59.9 secs Computing kpt #: 180 total cpu time spent up to now is 60.1 secs Computing kpt #: 181 total cpu time spent up to now is 60.4 secs Computing kpt #: 182 total cpu time spent up to now is 60.6 secs Computing kpt #: 183 total cpu time spent up to now is 60.8 secs Computing kpt #: 184 total cpu time spent up to now is 61.0 secs Computing kpt #: 185 total cpu time spent up to now is 61.2 secs Computing kpt #: 186 total cpu time spent up to now is 61.4 secs Computing kpt #: 187 total cpu time spent up to now is 61.6 secs Computing kpt #: 188 total cpu time spent up to now is 61.8 secs Computing kpt #: 189 total cpu time spent up to now is 62.2 secs Computing kpt #: 190 total cpu time spent up to now is 62.5 secs Computing kpt #: 191 total cpu time spent up to now is 62.7 secs Computing kpt #: 192 total cpu time spent up to now is 63.0 secs Computing kpt #: 193 total cpu time spent up to now is 63.2 secs Computing kpt #: 194 total cpu time spent up to now is 63.4 secs Computing kpt #: 195 total cpu time spent up to now is 63.6 secs Computing kpt #: 196 total cpu time spent up to now is 63.8 secs Computing kpt #: 197 total cpu time spent up to now is 64.0 secs Computing kpt #: 198 total cpu time spent up to now is 64.2 secs Computing kpt #: 199 total cpu time spent up to now is 64.5 secs Computing kpt #: 200 total cpu time spent up to now is 64.7 secs Computing kpt #: 201 total cpu time spent up to now is 64.9 secs Computing kpt #: 202 total cpu time spent up to now is 65.1 secs Computing kpt #: 203 total cpu time spent up to now is 65.4 secs Computing kpt #: 204 total cpu time spent up to now is 65.6 secs Computing kpt #: 205 total cpu time spent up to now is 65.9 secs Computing kpt #: 206 total cpu time spent up to now is 66.1 secs Computing kpt #: 207 total cpu time spent up to now is 66.4 secs Computing kpt #: 208 total cpu time spent up to now is 66.8 secs Computing kpt #: 209 total cpu time spent up to now is 67.3 secs Computing kpt #: 210 total cpu time spent up to now is 67.8 secs Computing kpt #: 211 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 68.3 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 68.9 secs Computing kpt #: 213 total cpu time spent up to now is 69.3 secs Computing kpt #: 214 total cpu time spent up to now is 69.7 secs Computing kpt #: 215 total cpu time spent up to now is 70.0 secs Computing kpt #: 216 total cpu time spent up to now is 70.4 secs Computing kpt #: 217 total cpu time spent up to now is 70.8 secs Computing kpt #: 218 total cpu time spent up to now is 71.2 secs Computing kpt #: 219 total cpu time spent up to now is 71.7 secs Computing kpt #: 220 total cpu time spent up to now is 72.1 secs Computing kpt #: 221 total cpu time spent up to now is 72.4 secs Computing kpt #: 222 total cpu time spent up to now is 72.8 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.4 secs Computing kpt #: 224 total cpu time spent up to now is 73.8 secs Computing kpt #: 225 total cpu time spent up to now is 74.2 secs Computing kpt #: 226 total cpu time spent up to now is 74.6 secs Computing kpt #: 227 total cpu time spent up to now is 75.1 secs Computing kpt #: 228 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 75.7 secs Computing kpt #: 229 total cpu time spent up to now is 76.1 secs Computing kpt #: 230 total cpu time spent up to now is 76.4 secs Computing kpt #: 231 total cpu time spent up to now is 76.6 secs Computing kpt #: 232 total cpu time spent up to now is 76.8 secs Computing kpt #: 233 total cpu time spent up to now is 77.1 secs Computing kpt #: 234 total cpu time spent up to now is 77.3 secs Computing kpt #: 235 total cpu time spent up to now is 77.5 secs Computing kpt #: 236 total cpu time spent up to now is 77.6 secs Computing kpt #: 237 total cpu time spent up to now is 77.8 secs Computing kpt #: 238 total cpu time spent up to now is 78.0 secs Computing kpt #: 239 total cpu time spent up to now is 78.2 secs Computing kpt #: 240 total cpu time spent up to now is 78.4 secs Computing kpt #: 241 total cpu time spent up to now is 78.6 secs Computing kpt #: 242 total cpu time spent up to now is 78.9 secs Computing kpt #: 243 total cpu time spent up to now is 79.2 secs Computing kpt #: 244 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 79.7 secs Computing kpt #: 245 total cpu time spent up to now is 80.2 secs Computing kpt #: 246 total cpu time spent up to now is 80.6 secs Computing kpt #: 247 total cpu time spent up to now is 80.9 secs Computing kpt #: 248 total cpu time spent up to now is 81.2 secs Computing kpt #: 249 total cpu time spent up to now is 81.4 secs Computing kpt #: 250 total cpu time spent up to now is 81.7 secs Computing kpt #: 251 total cpu time spent up to now is 81.9 secs Computing kpt #: 252 total cpu time spent up to now is 82.2 secs Computing kpt #: 253 total cpu time spent up to now is 82.4 secs Computing kpt #: 254 total cpu time spent up to now is 82.7 secs Computing kpt #: 255 total cpu time spent up to now is 82.9 secs Computing kpt #: 256 total cpu time spent up to now is 83.1 secs Computing kpt #: 257 total cpu time spent up to now is 83.4 secs Computing kpt #: 258 total cpu time spent up to now is 83.6 secs Computing kpt #: 259 total cpu time spent up to now is 83.8 secs Computing kpt #: 260 total cpu time spent up to now is 84.0 secs Computing kpt #: 261 total cpu time spent up to now is 84.2 secs Computing kpt #: 262 total cpu time spent up to now is 84.5 secs Computing kpt #: 263 total cpu time spent up to now is 84.7 secs Computing kpt #: 264 total cpu time spent up to now is 85.0 secs Computing kpt #: 265 total cpu time spent up to now is 85.3 secs Computing kpt #: 266 total cpu time spent up to now is 85.5 secs Computing kpt #: 267 total cpu time spent up to now is 86.0 secs Computing kpt #: 268 total cpu time spent up to now is 86.2 secs Computing kpt #: 269 total cpu time spent up to now is 86.4 secs Computing kpt #: 270 total cpu time spent up to now is 86.5 secs Computing kpt #: 271 total cpu time spent up to now is 86.7 secs Computing kpt #: 272 total cpu time spent up to now is 86.9 secs Computing kpt #: 273 total cpu time spent up to now is 87.1 secs Computing kpt #: 274 total cpu time spent up to now is 87.3 secs Computing kpt #: 275 total cpu time spent up to now is 87.5 secs Computing kpt #: 276 total cpu time spent up to now is 87.7 secs Computing kpt #: 277 total cpu time spent up to now is 87.9 secs Computing kpt #: 278 total cpu time spent up to now is 88.2 secs Computing kpt #: 279 total cpu time spent up to now is 88.4 secs Computing kpt #: 280 total cpu time spent up to now is 88.6 secs Computing kpt #: 281 total cpu time spent up to now is 88.8 secs Computing kpt #: 282 total cpu time spent up to now is 89.1 secs Computing kpt #: 283 total cpu time spent up to now is 89.3 secs Computing kpt #: 284 total cpu time spent up to now is 89.5 secs Computing kpt #: 285 total cpu time spent up to now is 89.7 secs Computing kpt #: 286 total cpu time spent up to now is 89.9 secs Computing kpt #: 287 total cpu time spent up to now is 90.1 secs Computing kpt #: 288 total cpu time spent up to now is 90.3 secs Computing kpt #: 289 total cpu time spent up to now is 90.5 secs Computing kpt #: 290 total cpu time spent up to now is 90.7 secs Computing kpt #: 291 total cpu time spent up to now is 91.1 secs Computing kpt #: 292 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.7 secs Computing kpt #: 293 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 92.3 secs Computing kpt #: 294 total cpu time spent up to now is 92.8 secs Computing kpt #: 295 total cpu time spent up to now is 93.4 secs Computing kpt #: 296 total cpu time spent up to now is 93.9 secs Computing kpt #: 297 total cpu time spent up to now is 94.3 secs Computing kpt #: 298 total cpu time spent up to now is 94.8 secs Computing kpt #: 299 total cpu time spent up to now is 95.1 secs Computing kpt #: 300 total cpu time spent up to now is 95.5 secs Computing kpt #: 301 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 96.0 secs Computing kpt #: 302 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 96.6 secs Computing kpt #: 303 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 97.3 secs Computing kpt #: 304 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 97.9 secs Computing kpt #: 305 total cpu time spent up to now is 98.3 secs Computing kpt #: 306 total cpu time spent up to now is 98.7 secs Computing kpt #: 307 total cpu time spent up to now is 99.0 secs Computing kpt #: 308 total cpu time spent up to now is 99.4 secs Computing kpt #: 309 total cpu time spent up to now is 99.8 secs Computing kpt #: 310 total cpu time spent up to now is 100.2 secs Computing kpt #: 311 total cpu time spent up to now is 100.5 secs Computing kpt #: 312 total cpu time spent up to now is 100.8 secs Computing kpt #: 313 total cpu time spent up to now is 101.1 secs Computing kpt #: 314 total cpu time spent up to now is 101.4 secs Computing kpt #: 315 total cpu time spent up to now is 101.6 secs Computing kpt #: 316 total cpu time spent up to now is 101.9 secs Computing kpt #: 317 total cpu time spent up to now is 102.1 secs Computing kpt #: 318 total cpu time spent up to now is 102.3 secs Computing kpt #: 319 total cpu time spent up to now is 102.5 secs Computing kpt #: 320 total cpu time spent up to now is 102.7 secs Computing kpt #: 321 total cpu time spent up to now is 102.9 secs Computing kpt #: 322 total cpu time spent up to now is 103.1 secs Computing kpt #: 323 total cpu time spent up to now is 103.3 secs Computing kpt #: 324 total cpu time spent up to now is 103.5 secs Computing kpt #: 325 total cpu time spent up to now is 103.7 secs Computing kpt #: 326 total cpu time spent up to now is 103.9 secs Computing kpt #: 327 total cpu time spent up to now is 104.2 secs Computing kpt #: 328 total cpu time spent up to now is 104.4 secs Computing kpt #: 329 total cpu time spent up to now is 104.6 secs Computing kpt #: 330 total cpu time spent up to now is 104.9 secs Computing kpt #: 331 total cpu time spent up to now is 105.2 secs Computing kpt #: 332 total cpu time spent up to now is 105.5 secs Computing kpt #: 333 total cpu time spent up to now is 105.8 secs Computing kpt #: 334 total cpu time spent up to now is 106.0 secs Computing kpt #: 335 total cpu time spent up to now is 106.3 secs Computing kpt #: 336 total cpu time spent up to now is 106.6 secs Computing kpt #: 337 total cpu time spent up to now is 106.8 secs Computing kpt #: 338 total cpu time spent up to now is 107.1 secs Computing kpt #: 339 total cpu time spent up to now is 107.3 secs Computing kpt #: 340 total cpu time spent up to now is 107.5 secs Computing kpt #: 341 total cpu time spent up to now is 107.8 secs Computing kpt #: 342 total cpu time spent up to now is 108.0 secs Computing kpt #: 343 total cpu time spent up to now is 108.2 secs Computing kpt #: 344 total cpu time spent up to now is 108.5 secs Computing kpt #: 345 total cpu time spent up to now is 108.7 secs Computing kpt #: 346 total cpu time spent up to now is 108.9 secs Computing kpt #: 347 total cpu time spent up to now is 109.2 secs Computing kpt #: 348 total cpu time spent up to now is 109.4 secs Computing kpt #: 349 total cpu time spent up to now is 109.7 secs Computing kpt #: 350 total cpu time spent up to now is 109.9 secs Computing kpt #: 351 total cpu time spent up to now is 110.1 secs Computing kpt #: 352 total cpu time spent up to now is 110.4 secs Computing kpt #: 353 total cpu time spent up to now is 110.6 secs Computing kpt #: 354 total cpu time spent up to now is 110.9 secs Computing kpt #: 355 total cpu time spent up to now is 111.1 secs Computing kpt #: 356 total cpu time spent up to now is 111.2 secs Computing kpt #: 357 total cpu time spent up to now is 111.4 secs Computing kpt #: 358 total cpu time spent up to now is 111.6 secs Computing kpt #: 359 total cpu time spent up to now is 111.8 secs Computing kpt #: 360 total cpu time spent up to now is 112.0 secs Computing kpt #: 361 total cpu time spent up to now is 112.2 secs Computing kpt #: 362 total cpu time spent up to now is 112.4 secs Computing kpt #: 363 total cpu time spent up to now is 112.6 secs Computing kpt #: 364 total cpu time spent up to now is 112.9 secs Computing kpt #: 365 total cpu time spent up to now is 113.2 secs Computing kpt #: 366 total cpu time spent up to now is 113.3 secs ethr = 5.56E-08, avg # of iterations = 51.0 total cpu time spent up to now is 113.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2195 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3350 -13.3350 -3.2962 -3.2962 5.6757 5.6757 5.7024 5.7024 5.8517 5.8517 7.6198 7.6198 8.1729 8.1729 9.6931 9.6931 9.7181 9.7181 12.0470 12.0532 k = 0.0111 0.0064-0.0000 ( 2191 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3351 -13.3351 -3.2948 -3.2948 5.6646 5.6646 5.6950 5.6950 5.8522 5.8522 7.6356 7.6356 8.1735 8.1735 9.6931 9.6931 9.7188 9.7188 12.0456 12.0467 k = 0.0222 0.0128-0.0000 ( 2191 PWs) bands (ev): -32.4615 -32.4615 -13.7425 -13.7425 -13.3855 -13.3855 -13.3353 -13.3353 -3.2906 -3.2906 5.6214 5.6214 5.6847 5.6847 5.8537 5.8537 7.6813 7.6813 8.1754 8.1754 9.6892 9.6892 9.7254 9.7254 12.0423 12.0440 k = 0.0333 0.0192-0.0000 ( 2175 PWs) bands (ev): -32.4614 -32.4614 -13.7426 -13.7426 -13.3856 -13.3856 -13.3356 -13.3356 -3.2836 -3.2836 5.5474 5.5474 5.6743 5.6743 5.8562 5.8562 7.7521 7.7521 8.1787 8.1787 9.6785 9.6785 9.7416 9.7416 12.0345 12.0350 k = 0.0444 0.0257-0.0000 ( 2179 PWs) bands (ev): -32.4614 -32.4614 -13.7428 -13.7428 -13.3857 -13.3857 -13.3361 -13.3361 -3.2739 -3.2739 5.4504 5.4504 5.6615 5.6615 5.8598 5.8598 7.8415 7.8415 8.1833 8.1833 9.6636 9.6636 9.7664 9.7664 12.0237 12.0241 k = 0.0556 0.0321-0.0000 ( 2175 PWs) bands (ev): -32.4613 -32.4613 -13.7430 -13.7430 -13.3859 -13.3859 -13.3367 -13.3367 -3.2613 -3.2613 5.3361 5.3361 5.6459 5.6459 5.8643 5.8643 7.9423 7.9423 8.1904 8.1904 9.6481 9.6481 9.7988 9.7988 12.0098 12.0100 k = 0.0667 0.0385-0.0000 ( 2179 PWs) bands (ev): -32.4612 -32.4612 -13.7434 -13.7434 -13.3861 -13.3861 -13.3375 -13.3375 -3.2460 -3.2460 5.2091 5.2091 5.6273 5.6273 5.8699 5.8699 8.0436 8.0436 8.2044 8.2044 9.6353 9.6353 9.8382 9.8382 11.9929 11.9930 k = 0.0778 0.0449-0.0000 ( 2183 PWs) bands (ev): -32.4612 -32.4612 -13.7438 -13.7438 -13.3864 -13.3864 -13.3384 -13.3384 -3.2278 -3.2278 5.0727 5.0727 5.6060 5.6060 5.8765 5.8765 8.1197 8.1197 8.2452 8.2452 9.6291 9.6291 9.8843 9.8843 11.9733 11.9733 k = 0.0889 0.0513-0.0000 ( 2187 PWs) bands (ev): -32.4611 -32.4611 -13.7442 -13.7442 -13.3868 -13.3868 -13.3394 -13.3394 -3.2070 -3.2070 4.9295 4.9295 5.5822 5.5822 5.8841 5.8841 8.1471 8.1471 8.3308 8.3308 9.6338 9.6338 9.9367 9.9367 11.9514 11.9519 k = 0.1000 0.0577-0.0000 ( 2193 PWs) bands (ev): -32.4609 -32.4609 -13.7448 -13.7448 -13.3872 -13.3872 -13.3405 -13.3405 -3.1834 -3.1834 4.7814 4.7814 5.5562 5.5562 5.8927 5.8927 8.1502 8.1502 8.4315 8.4315 9.6541 9.6541 9.9951 9.9951 11.9269 11.9270 k = 0.1111 0.0642-0.0000 ( 2193 PWs) bands (ev): -32.4608 -32.4608 -13.7453 -13.7453 -13.3876 -13.3876 -13.3417 -13.3417 -3.1570 -3.1570 4.6297 4.6297 5.5282 5.5282 5.9024 5.9024 8.1429 8.1429 8.5286 8.5286 9.6941 9.6941 10.0590 10.0590 11.8958 11.8961 k = 0.1222 0.0706-0.0000 ( 2193 PWs) bands (ev): -32.4607 -32.4607 -13.7459 -13.7459 -13.3880 -13.3880 -13.3430 -13.3430 -3.1280 -3.1280 4.4755 4.4755 5.4985 5.4985 5.9131 5.9131 8.1278 8.1278 8.6164 8.6164 9.7569 9.7569 10.1281 10.1281 11.8398 11.8399 k = 0.1333 0.0770-0.0000 ( 2193 PWs) bands (ev): -32.4605 -32.4605 -13.7466 -13.7466 -13.3885 -13.3885 -13.3443 -13.3443 -3.0962 -3.0962 4.3196 4.3196 5.4672 5.4672 5.9248 5.9248 8.1055 8.1055 8.6936 8.6936 9.8432 9.8432 10.2020 10.2020 11.7707 11.7707 k = 0.1444 0.0834-0.0000 ( 2193 PWs) bands (ev): -32.4604 -32.4604 -13.7473 -13.7473 -13.3891 -13.3891 -13.3458 -13.3458 -3.0618 -3.0618 4.1626 4.1626 5.4348 5.4348 5.9375 5.9375 8.0760 8.0760 8.7615 8.7615 9.9514 9.9514 10.2804 10.2804 11.6904 11.6904 k = 0.1556 0.0898-0.0000 ( 2201 PWs) bands (ev): -32.4602 -32.4602 -13.7481 -13.7481 -13.3897 -13.3897 -13.3473 -13.3473 -3.0247 -3.0247 4.0050 4.0050 5.4015 5.4015 5.9513 5.9513 8.0397 8.0397 8.8229 8.8229 10.0785 10.0785 10.3628 10.3628 11.6005 11.6005 k = 0.1667 0.0962-0.0000 ( 2197 PWs) bands (ev): -32.4600 -32.4600 -13.7489 -13.7489 -13.3904 -13.3904 -13.3488 -13.3488 -2.9850 -2.9850 3.8472 3.8472 5.3674 5.3674 5.9661 5.9661 7.9974 7.9974 8.8807 8.8807 10.2208 10.2208 10.4488 10.4488 11.5029 11.5029 k = 0.1778 0.1026-0.0000 ( 2191 PWs) bands (ev): -32.4598 -32.4598 -13.7497 -13.7497 -13.3910 -13.3910 -13.3503 -13.3503 -2.9427 -2.9427 3.6895 3.6895 5.3329 5.3329 5.9819 5.9819 7.9500 7.9500 8.9374 8.9374 10.3749 10.3749 10.5381 10.5381 11.3993 11.3993 k = 0.1889 0.1091-0.0000 ( 2189 PWs) bands (ev): -32.4597 -32.4597 -13.7505 -13.7505 -13.3918 -13.3918 -13.3518 -13.3518 -2.8978 -2.8978 3.5322 3.5322 5.2980 5.2980 5.9987 5.9987 7.8984 7.8984 8.9947 8.9947 10.5376 10.5376 10.6302 10.6302 11.2913 11.2913 k = 0.2000 0.1155-0.0000 ( 2201 PWs) bands (ev): -32.4595 -32.4595 -13.7515 -13.7515 -13.3927 -13.3927 -13.3534 -13.3534 -2.8504 -2.8504 3.3755 3.3755 5.2631 5.2631 6.0165 6.0165 7.8437 7.8437 9.0538 9.0538 10.7066 10.7066 10.7247 10.7247 11.1804 11.1804 k = 0.2111 0.1219-0.0000 ( 2201 PWs) bands (ev): -32.4593 -32.4593 -13.7524 -13.7524 -13.3935 -13.3935 -13.3549 -13.3549 -2.8004 -2.8004 3.2196 3.2196 5.2283 5.2283 6.0352 6.0352 7.7867 7.7867 9.1155 9.1155 10.8213 10.8213 10.8794 10.8794 11.0679 11.0679 k = 0.2222 0.1283-0.0000 ( 2196 PWs) bands (ev): -32.4591 -32.4591 -13.7534 -13.7534 -13.3945 -13.3945 -13.3563 -13.3563 -2.7480 -2.7480 3.0646 3.0646 5.1937 5.1937 6.0549 6.0549 7.7284 7.7284 9.1801 9.1801 10.9194 10.9194 10.9535 10.9535 11.0552 11.0552 k = 0.2333 0.1347-0.0000 ( 2188 PWs) bands (ev): -32.4589 -32.4589 -13.7544 -13.7544 -13.3954 -13.3954 -13.3577 -13.3577 -2.6931 -2.6931 2.9107 2.9107 5.1596 5.1596 6.0756 6.0756 7.6694 7.6694 9.2478 9.2478 10.8404 10.8404 11.0186 11.0186 11.2286 11.2286 k = 0.2444 0.1411-0.0000 ( 2190 PWs) bands (ev): -32.4587 -32.4587 -13.7554 -13.7554 -13.3964 -13.3964 -13.3591 -13.3591 -2.6359 -2.6359 2.7580 2.7580 5.1260 5.1260 6.0971 6.0971 7.6103 7.6103 9.3187 9.3187 10.7276 10.7276 11.1185 11.1185 11.3973 11.3973 k = 0.2556 0.1475-0.0000 ( 2194 PWs) bands (ev): -32.4585 -32.4585 -13.7564 -13.7564 -13.3975 -13.3975 -13.3605 -13.3605 -2.5763 -2.5763 2.6068 2.6068 5.0931 5.0931 6.1194 6.1194 7.5517 7.5517 9.3927 9.3927 10.6159 10.6159 11.2186 11.2186 11.4839 11.4839 k = 0.2667 0.1540-0.0000 ( 2194 PWs) bands (ev): -32.4583 -32.4583 -13.7575 -13.7575 -13.3987 -13.3987 -13.3617 -13.3617 -2.5144 -2.5144 2.4570 2.4570 5.0611 5.0611 6.1425 6.1425 7.4940 7.4940 9.4698 9.4698 10.5058 10.5058 11.3185 11.3185 11.4524 11.4524 k = 0.2778 0.1604-0.0000 ( 2196 PWs) bands (ev): -32.4580 -32.4580 -13.7585 -13.7585 -13.3998 -13.3998 -13.3630 -13.3630 -2.4503 -2.4503 2.3088 2.3088 5.0299 5.0299 6.1663 6.1663 7.4375 7.4375 9.5499 9.5499 10.3976 10.3976 11.4170 11.4170 11.4225 11.4225 k = 0.2889 0.1668-0.0000 ( 2190 PWs) bands (ev): -32.4578 -32.4578 -13.7596 -13.7596 -13.4010 -13.4010 -13.3640 -13.3640 -2.3841 -2.3841 2.1624 2.1624 4.9998 4.9998 6.1907 6.1907 7.3826 7.3826 9.6327 9.6327 10.2919 10.2919 11.3920 11.3920 11.5157 11.5157 k = 0.3000 0.1732-0.0000 ( 2194 PWs) bands (ev): -32.4576 -32.4576 -13.7606 -13.7606 -13.4022 -13.4022 -13.3651 -13.3651 -2.3157 -2.3157 2.0178 2.0178 4.9708 4.9708 6.2157 6.2157 7.3295 7.3295 9.7183 9.7183 10.1889 10.1889 11.3633 11.3633 11.6120 11.6120 k = 0.3111 0.1796-0.0000 ( 2198 PWs) bands (ev): -32.4575 -32.4575 -13.7617 -13.7617 -13.4035 -13.4035 -13.3661 -13.3661 -2.2455 -2.2455 1.8752 1.8752 4.9429 4.9429 6.2411 6.2411 7.2784 7.2784 9.8063 9.8063 10.0888 10.0888 11.3357 11.3357 11.7062 11.7062 k = 0.3222 0.1860-0.0000 ( 2198 PWs) bands (ev): -32.4573 -32.4573 -13.7627 -13.7627 -13.4047 -13.4047 -13.3670 -13.3670 -2.1733 -2.1733 1.7347 1.7347 4.9164 4.9164 6.2668 6.2668 7.2296 7.2296 9.8966 9.8966 9.9922 9.9922 11.3094 11.3094 11.7973 11.7973 k = 0.3333 0.1925-0.0000 ( 2192 PWs) bands (ev): -32.4571 -32.4571 -13.7636 -13.7636 -13.4059 -13.4059 -13.3677 -13.3677 -2.0995 -2.0995 1.5966 1.5966 4.8911 4.8911 6.2927 6.2927 7.1832 7.1832 9.8985 9.8985 9.9895 9.9895 11.2842 11.2842 11.8160 11.8160 k = 0.3444 0.1989-0.0000 ( 2190 PWs) bands (ev): -32.4569 -32.4569 -13.7646 -13.7646 -13.4071 -13.4071 -13.3685 -13.3685 -2.0241 -2.0241 1.4610 1.4610 4.8673 4.8673 6.3186 6.3186 7.1393 7.1393 9.8094 9.8094 10.0837 10.0837 11.2605 11.2605 11.7989 11.7989 k = 0.3556 0.2053-0.0000 ( 2194 PWs) bands (ev): -32.4567 -32.4567 -13.7655 -13.7655 -13.4083 -13.4083 -13.3691 -13.3691 -1.9473 -1.9473 1.3280 1.3280 4.8448 4.8448 6.3443 6.3443 7.0980 7.0980 9.7242 9.7242 10.1795 10.1795 11.2381 11.2381 11.7802 11.7802 k = 0.3667 0.2117-0.0000 ( 2190 PWs) bands (ev): -32.4566 -32.4566 -13.7664 -13.7664 -13.4094 -13.4094 -13.3697 -13.3697 -1.8695 -1.8695 1.1981 1.1981 4.8239 4.8239 6.3697 6.3697 7.0595 7.0595 9.6434 9.6434 10.2766 10.2766 11.2172 11.2172 11.7607 11.7607 k = 0.3778 0.2181-0.0000 ( 2190 PWs) bands (ev): -32.4564 -32.4564 -13.7672 -13.7672 -13.4105 -13.4105 -13.3703 -13.3703 -1.7908 -1.7908 1.0715 1.0715 4.8045 4.8045 6.3945 6.3945 7.0237 7.0237 9.5674 9.5674 10.3745 10.3745 11.1977 11.1977 11.7407 11.7407 k = 0.3889 0.2245-0.0000 ( 2194 PWs) bands (ev): -32.4563 -32.4563 -13.7680 -13.7680 -13.4115 -13.4115 -13.3707 -13.3707 -1.7117 -1.7117 0.9486 0.9486 4.7866 4.7866 6.4185 6.4185 6.9909 6.9909 9.4964 9.4964 10.4728 10.4728 11.1798 11.1798 11.7203 11.7203 k = 0.4000 0.2309-0.0000 ( 2194 PWs) bands (ev): -32.4562 -32.4562 -13.7687 -13.7687 -13.4124 -13.4124 -13.3712 -13.3712 -1.6328 -1.6328 0.8299 0.8299 4.7704 4.7704 6.4415 6.4415 6.9610 6.9610 9.4308 9.4308 10.5709 10.5709 11.1635 11.1635 11.6996 11.6996 k = 0.4111 0.2374-0.0000 ( 2192 PWs) bands (ev): -32.4561 -32.4561 -13.7694 -13.7694 -13.4133 -13.4133 -13.3716 -13.3716 -1.5546 -1.5546 0.7162 0.7162 4.7558 4.7558 6.4630 6.4630 6.9342 6.9342 9.3709 9.3709 10.6682 10.6682 11.1489 11.1489 11.6784 11.6784 k = 0.4222 0.2438-0.0000 ( 2190 PWs) bands (ev): -32.4560 -32.4560 -13.7700 -13.7700 -13.4140 -13.4140 -13.3719 -13.3719 -1.4781 -1.4781 0.6083 0.6083 4.7429 4.7429 6.4830 6.4830 6.9104 6.9104 9.3170 9.3170 10.7638 10.7638 11.1358 11.1358 11.6563 11.6563 k = 0.4333 0.2502-0.0000 ( 2190 PWs) bands (ev): -32.4559 -32.4559 -13.7705 -13.7705 -13.4147 -13.4147 -13.3721 -13.3721 -1.4044 -1.4044 0.5074 0.5074 4.7316 4.7316 6.5011 6.5011 6.8897 6.8897 9.2695 9.2695 10.8568 10.8568 11.1245 11.1245 11.6331 11.6331 k = 0.4444 0.2566-0.0000 ( 2190 PWs) bands (ev): -32.4558 -32.4558 -13.7710 -13.7710 -13.4153 -13.4153 -13.3724 -13.3724 -1.3352 -1.3352 0.4151 0.4151 4.7220 4.7220 6.5169 6.5169 6.8722 6.8722 9.2286 9.2286 10.9459 10.9459 11.1149 11.1149 11.6084 11.6084 k = 0.4556 0.2630-0.0000 ( 2194 PWs) bands (ev): -32.4557 -32.4557 -13.7714 -13.7714 -13.4158 -13.4158 -13.3726 -13.3726 -1.2724 -1.2724 0.3334 0.3334 4.7142 4.7142 6.5303 6.5303 6.8578 6.8578 9.1947 9.1947 11.0293 11.0293 11.1070 11.1070 11.5819 11.5819 k = 0.4667 0.2694-0.0000 ( 2194 PWs) bands (ev): -32.4557 -32.4557 -13.7716 -13.7716 -13.4162 -13.4162 -13.3727 -13.3727 -1.2186 -1.2186 0.2650 0.2650 4.7081 4.7081 6.5410 6.5410 6.8465 6.8465 9.1681 9.1681 11.0997 11.0997 11.1059 11.1059 11.5540 11.5540 k = 0.4778 0.2758-0.0000 ( 2198 PWs) bands (ev): -32.4556 -32.4556 -13.7719 -13.7719 -13.4165 -13.4165 -13.3729 -13.3729 -1.1769 -1.1769 0.2128 0.2128 4.7037 4.7037 6.5488 6.5488 6.8385 6.8385 9.1488 9.1488 11.0962 11.0962 11.1686 11.1686 11.5261 11.5261 k = 0.4889 0.2823-0.0000 ( 2206 PWs) bands (ev): -32.4556 -32.4556 -13.7720 -13.7720 -13.4167 -13.4167 -13.3730 -13.3730 -1.1503 -1.1503 0.1799 0.1799 4.7011 4.7011 6.5536 6.5536 6.8337 6.8337 9.1372 9.1372 11.0935 11.0935 11.2141 11.2141 11.5031 11.5031 k = 0.5000 0.2887-0.0000 ( 2206 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4167 -13.4167 -13.3730 -13.3730 -1.1411 -1.1411 0.1686 0.1686 4.7002 4.7002 6.5552 6.5552 6.8321 6.8321 9.1333 9.1333 11.0927 11.0927 11.2313 11.2313 11.4935 11.4935 k = 0.5000 0.2887-0.0000 ( 2206 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4167 -13.4167 -13.3730 -13.3730 -1.1411 -1.1411 0.1686 0.1686 4.7002 4.7002 6.5552 6.5552 6.8321 6.8321 9.1333 9.1333 11.0927 11.0927 11.2313 11.2313 11.4935 11.4935 k = 0.4936 0.2998-0.0000 ( 2198 PWs) bands (ev): -32.4556 -32.4556 -13.7720 -13.7720 -13.4167 -13.4167 -13.3730 -13.3730 -1.1398 -1.1398 0.1688 0.1688 4.6865 4.6865 6.5565 6.5565 6.8481 6.8481 9.1269 9.1269 11.1006 11.1006 11.2338 11.2338 11.4888 11.4888 k = 0.4872 0.3109-0.0000 ( 2190 PWs) bands (ev): -32.4556 -32.4556 -13.7720 -13.7720 -13.4166 -13.4166 -13.3732 -13.3732 -1.1359 -1.1359 0.1696 0.1696 4.6468 4.6468 6.5604 6.5604 6.8949 6.8949 9.1078 9.1078 11.1239 11.1239 11.2416 11.2416 11.4750 11.4750 k = 0.4808 0.3220-0.0000 ( 2186 PWs) bands (ev): -32.4556 -32.4556 -13.7720 -13.7720 -13.4164 -13.4164 -13.3734 -13.3734 -1.1294 -1.1294 0.1707 0.1707 4.5844 4.5844 6.5670 6.5670 6.9693 6.9693 9.0770 9.0770 11.1616 11.1616 11.2544 11.2544 11.4528 11.4528 k = 0.4744 0.3331-0.0000 ( 2182 PWs) bands (ev): -32.4556 -32.4556 -13.7720 -13.7720 -13.4162 -13.4162 -13.3739 -13.3739 -1.1203 -1.1203 0.1723 0.1723 4.5035 4.5035 6.5762 6.5762 7.0669 7.0669 9.0358 9.0358 11.2125 11.2125 11.2723 11.2723 11.4234 11.4234 k = 0.4679 0.3442-0.0000 ( 2190 PWs) bands (ev): -32.4555 -32.4555 -13.7721 -13.7721 -13.4160 -13.4160 -13.3745 -13.3745 -1.1086 -1.1086 0.1741 0.1741 4.4087 4.4087 6.5880 6.5880 7.1832 7.1832 8.9856 8.9856 11.2747 11.2747 11.2953 11.2953 11.3880 11.3880 k = 0.4615 0.3553-0.0000 ( 2194 PWs) bands (ev): -32.4555 -32.4555 -13.7722 -13.7722 -13.4157 -13.4157 -13.3752 -13.3752 -1.0944 -1.0944 0.1760 0.1760 4.3039 4.3039 6.6024 6.6024 7.3143 7.3143 8.9279 8.9279 11.3215 11.3215 11.3449 11.3449 11.3514 11.3514 k = 0.4551 0.3664-0.0000 ( 2194 PWs) bands (ev): -32.4555 -32.4555 -13.7722 -13.7722 -13.4153 -13.4153 -13.3760 -13.3760 -1.0775 -1.0775 0.1779 0.1779 4.1924 4.1924 6.6195 6.6195 7.4571 7.4571 8.8643 8.8643 11.3039 11.3039 11.3534 11.3534 11.4296 11.4296 k = 0.4487 0.3775-0.0000 ( 2186 PWs) bands (ev): -32.4555 -32.4555 -13.7722 -13.7722 -13.4149 -13.4149 -13.3768 -13.3768 -1.0580 -1.0580 0.1794 0.1794 4.0769 4.0769 6.6392 6.6392 7.6088 7.6088 8.7959 8.7959 11.2574 11.2574 11.3888 11.3888 11.5183 11.5183 k = 0.4423 0.3886-0.0000 ( 2186 PWs) bands (ev): -32.4554 -32.4554 -13.7723 -13.7723 -13.4144 -13.4144 -13.3778 -13.3778 -1.0360 -1.0360 0.1805 0.1805 3.9596 3.9596 6.6615 6.6615 7.7674 7.7674 8.7239 8.7239 11.2089 11.2089 11.4270 11.4270 11.6131 11.6131 k = 0.4359 0.3997-0.0000 ( 2186 PWs) bands (ev): -32.4554 -32.4554 -13.7724 -13.7724 -13.4139 -13.4139 -13.3789 -13.3789 -1.0113 -1.0113 0.1806 0.1806 3.8421 3.8421 6.6864 6.6864 7.9313 7.9313 8.6492 8.6492 11.1590 11.1590 11.4671 11.4671 11.7131 11.7131 k = 0.4295 0.4108-0.0000 ( 2190 PWs) bands (ev): -32.4553 -32.4553 -13.7725 -13.7725 -13.4134 -13.4134 -13.3801 -13.3801 -0.9841 -0.9841 0.1797 0.1797 3.7259 3.7259 6.7139 6.7139 8.0991 8.0991 8.5725 8.5725 11.1082 11.1082 11.5071 11.5071 11.8173 11.8173 k = 0.4231 0.4219-0.0000 ( 2192 PWs) bands (ev): -32.4553 -32.4553 -13.7726 -13.7726 -13.4128 -13.4128 -13.3813 -13.3813 -0.9542 -0.9542 0.1771 0.1771 3.6123 3.6123 6.7440 6.7440 8.2696 8.2696 8.4945 8.4945 11.0568 11.0568 11.5444 11.5444 11.9251 11.9251 k = 0.4167 0.4330-0.0000 ( 2192 PWs) bands (ev): -32.4553 -32.4553 -13.7727 -13.7727 -13.4121 -13.4121 -13.3826 -13.3826 -0.9218 -0.9218 0.1726 0.1726 3.5023 3.5023 6.7767 6.7767 8.4134 8.4134 8.4443 8.4443 11.0054 11.0054 11.5751 11.5751 12.0356 12.0356 k = 0.4103 0.4441-0.0000 ( 2188 PWs) bands (ev): -32.4552 -32.4552 -13.7727 -13.7727 -13.4114 -13.4114 -13.3839 -13.3839 -0.8868 -0.8868 0.1656 0.1656 3.3970 3.3970 6.8121 6.8121 8.3359 8.3359 8.6159 8.6159 10.9540 10.9540 11.5942 11.5942 12.1483 12.1483 k = 0.4038 0.4552-0.0000 ( 2192 PWs) bands (ev): -32.4552 -32.4552 -13.7729 -13.7729 -13.4107 -13.4107 -13.3853 -13.3853 -0.8491 -0.8491 0.1557 0.1557 3.2972 3.2972 6.8500 6.8500 8.2567 8.2567 8.7894 8.7894 10.9029 10.9029 11.5967 11.5967 12.2624 12.2625 k = 0.3974 0.4663-0.0000 ( 2196 PWs) bands (ev): -32.4551 -32.4551 -13.7730 -13.7730 -13.4099 -13.4099 -13.3868 -13.3868 -0.8089 -0.8089 0.1423 0.1423 3.2037 3.2037 6.8906 6.8906 8.1776 8.1776 8.9624 8.9624 10.8522 10.8522 11.5794 11.5794 12.3771 12.3771 k = 0.3910 0.4774-0.0000 ( 2196 PWs) bands (ev): -32.4551 -32.4551 -13.7731 -13.7731 -13.4091 -13.4091 -13.3882 -13.3882 -0.7661 -0.7661 0.1249 0.1249 3.1173 3.1173 6.9337 6.9337 8.0991 8.0991 9.1342 9.1342 10.8021 10.8021 11.5426 11.5426 12.4892 12.4892 k = 0.3846 0.4885-0.0000 ( 2196 PWs) bands (ev): -32.4551 -32.4551 -13.7732 -13.7732 -13.4082 -13.4082 -13.3896 -13.3896 -0.7208 -0.7208 0.1031 0.1031 3.0388 3.0388 6.9794 6.9794 8.0211 8.0211 9.3040 9.3040 10.7526 10.7526 11.4893 11.4893 12.5750 12.5750 k = 0.3782 0.4996-0.0000 ( 2200 PWs) bands (ev): -32.4550 -32.4550 -13.7733 -13.7733 -13.4073 -13.4073 -13.3911 -13.3911 -0.6728 -0.6728 0.0764 0.0764 2.9687 2.9687 7.0277 7.0277 7.9441 7.9441 9.4708 9.4708 10.7039 10.7039 11.4236 11.4236 12.6647 12.6647 k = 0.3718 0.5107-0.0000 ( 2200 PWs) bands (ev): -32.4550 -32.4550 -13.7734 -13.7734 -13.4064 -13.4064 -13.3925 -13.3925 -0.6222 -0.6222 0.0444 0.0444 2.9076 2.9076 7.0786 7.0786 7.8680 7.8680 9.6340 9.6340 10.6559 10.6559 11.3495 11.3495 12.7692 12.7692 k = 0.3654 0.5218-0.0000 ( 2194 PWs) bands (ev): -32.4550 -32.4550 -13.7735 -13.7735 -13.4054 -13.4054 -13.3938 -13.3938 -0.5691 -0.5691 0.0069 0.0069 2.8558 2.8558 7.1321 7.1321 7.7931 7.7931 9.7922 9.7922 10.6088 10.6088 11.2705 11.2705 12.8857 12.8857 k = 0.3590 0.5329-0.0000 ( 2194 PWs) bands (ev): -32.4549 -32.4549 -13.7735 -13.7735 -13.4044 -13.4044 -13.3952 -13.3952 -0.5134 -0.5134 -0.0363 -0.0363 2.8136 2.8136 7.1881 7.1881 7.7193 7.7193 9.9437 9.9437 10.5625 10.5625 11.1900 11.1900 13.0079 13.0079 k = 0.3526 0.5440-0.0000 ( 2194 PWs) bands (ev): -32.4549 -32.4549 -13.7736 -13.7736 -13.4034 -13.4034 -13.3965 -13.3965 -0.4550 -0.4550 -0.0853 -0.0853 2.7810 2.7810 7.2467 7.2467 7.6468 7.6468 10.0858 10.0858 10.5172 10.5172 11.1116 11.1116 13.0995 13.0995 k = 0.3462 0.5551-0.0000 ( 2194 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4023 -13.4023 -13.3978 -13.3978 -0.3942 -0.3942 -0.1398 -0.1398 2.7581 2.7581 7.3078 7.3078 7.5757 7.5757 10.2139 10.2139 10.4727 10.4727 11.0409 11.0409 13.1615 13.1615 k = 0.3397 0.5662-0.0000 ( 2188 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4013 -13.4013 -13.3989 -13.3989 -0.3307 -0.3307 -0.1997 -0.1997 2.7445 2.7445 7.3715 7.3715 7.5060 7.5060 10.3187 10.3187 10.4292 10.4292 10.9872 10.9872 13.1993 13.1993 k = 0.3333 0.5774-0.0000 ( 2196 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4006 -13.4006 -13.3997 -13.3997 -0.2651 -0.2651 -0.2642 -0.2642 2.7401 2.7401 7.4374 7.4374 7.4382 7.4382 10.3796 10.3796 10.3923 10.3923 10.9656 10.9656 13.2116 13.2116 k = 0.3333 0.5774-0.0000 ( 2196 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4006 -13.4006 -13.3997 -13.3997 -0.2651 -0.2651 -0.2642 -0.2642 2.7401 2.7401 7.4374 7.4374 7.4382 7.4382 10.3796 10.3796 10.3923 10.3923 10.9656 10.9656 13.2116 13.2116 k = 0.3269 0.5662-0.0000 ( 2192 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4013 -13.4013 -13.3989 -13.3989 -0.3342 -0.3342 -0.1961 -0.1961 2.7444 2.7444 7.3710 7.3710 7.5065 7.5065 10.3433 10.3433 10.4022 10.4022 10.9895 10.9895 13.2006 13.2006 k = 0.3205 0.5551-0.0000 ( 2192 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4022 -13.4022 -13.3978 -13.3978 -0.4079 -0.4079 -0.1249 -0.1249 2.7569 2.7569 7.3058 7.3058 7.5778 7.5778 10.3023 10.3023 10.3710 10.3710 11.0536 11.0536 13.1709 13.1709 k = 0.3141 0.5440-0.0000 ( 2202 PWs) bands (ev): -32.4549 -32.4549 -13.7736 -13.7736 -13.4032 -13.4032 -13.3967 -13.3967 -0.4851 -0.4851 -0.0512 -0.0512 2.7771 2.7771 7.2422 7.2422 7.6516 7.6516 10.2616 10.2616 10.3108 10.3108 11.1400 11.1400 13.1279 13.1279 k = 0.3077 0.5329-0.0000 ( 2204 PWs) bands (ev): -32.4549 -32.4549 -13.7735 -13.7735 -13.4040 -13.4040 -13.3956 -13.3956 -0.5655 -0.5655 0.0251 0.0251 2.8045 2.8045 7.1801 7.1801 7.7279 7.7279 10.2204 10.2204 10.2369 10.2369 11.2336 11.2336 13.0763 13.0763 k = 0.3013 0.5218-0.0000 ( 2204 PWs) bands (ev): -32.4550 -32.4550 -13.7734 -13.7734 -13.4047 -13.4047 -13.3944 -13.3944 -0.6484 -0.6484 0.1040 0.1040 2.8385 2.8385 7.1196 7.1196 7.8066 7.8066 10.1507 10.1507 10.1845 10.1845 11.3253 11.3253 13.0193 13.0194 k = 0.2949 0.5107-0.0000 ( 2206 PWs) bands (ev): -32.4550 -32.4550 -13.7732 -13.7732 -13.4053 -13.4053 -13.3932 -13.3932 -0.7333 -0.7333 0.1854 0.1854 2.8787 2.8787 7.0607 7.0607 7.8878 7.8878 10.0644 10.0644 10.1456 10.1456 11.4092 11.4092 12.9593 12.9594 k = 0.2885 0.4996-0.0000 ( 2206 PWs) bands (ev): -32.4551 -32.4551 -13.7730 -13.7730 -13.4059 -13.4059 -13.3920 -13.3920 -0.8199 -0.8199 0.2693 0.2693 2.9245 2.9245 7.0034 7.0034 7.9715 7.9715 9.9761 9.9761 10.1076 10.1076 11.4799 11.4799 12.8975 12.8977 k = 0.2821 0.4885-0.0000 ( 2206 PWs) bands (ev): -32.4552 -32.4552 -13.7727 -13.7727 -13.4063 -13.4063 -13.3908 -13.3908 -0.9076 -0.9076 0.3558 0.3558 2.9756 2.9756 6.9477 6.9477 8.0576 8.0576 9.8873 9.8873 10.0702 10.0702 11.5329 11.5329 12.8354 12.8355 k = 0.2756 0.4774-0.0000 ( 2202 PWs) bands (ev): -32.4552 -32.4552 -13.7723 -13.7723 -13.4066 -13.4066 -13.3895 -13.3895 -0.9961 -0.9961 0.4449 0.4449 3.0313 3.0313 6.8937 6.8937 8.1462 8.1462 9.7988 9.7988 10.0334 10.0334 11.5633 11.5633 12.7762 12.7765 k = 0.2692 0.4663-0.0000 ( 2206 PWs) bands (ev): -32.4553 -32.4553 -13.7720 -13.7720 -13.4069 -13.4069 -13.3883 -13.3883 -1.0850 -1.0850 0.5364 0.5364 3.0915 3.0915 6.8412 6.8412 8.2371 8.2371 9.7112 9.7112 9.9969 9.9969 11.5680 11.5680 12.7183 12.7184 k = 0.2628 0.4552-0.0000 ( 2206 PWs) bands (ev): -32.4554 -32.4554 -13.7715 -13.7715 -13.4070 -13.4070 -13.3871 -13.3871 -1.1741 -1.1741 0.6305 0.6305 3.1556 3.1556 6.7903 6.7903 8.3304 8.3304 9.6249 9.6249 9.9608 9.9608 11.5465 11.5465 12.6610 12.6610 k = 0.2564 0.4441-0.0000 ( 2198 PWs) bands (ev): -32.4555 -32.4555 -13.7710 -13.7710 -13.4070 -13.4070 -13.3858 -13.3858 -1.2630 -1.2630 0.7270 0.7270 3.2233 3.2233 6.7410 6.7410 8.4260 8.4260 9.5401 9.5401 9.9251 9.9251 11.5013 11.5013 12.6054 12.6054 k = 0.2500 0.4330-0.0000 ( 2202 PWs) bands (ev): -32.4556 -32.4556 -13.7705 -13.7705 -13.4069 -13.4069 -13.3845 -13.3845 -1.3514 -1.3514 0.8261 0.8261 3.2944 3.2944 6.6932 6.6932 8.5240 8.5240 9.4571 9.4571 9.8895 9.8895 11.4369 11.4369 12.5517 12.5517 k = 0.2436 0.4219-0.0000 ( 2210 PWs) bands (ev): -32.4558 -32.4558 -13.7699 -13.7699 -13.4068 -13.4068 -13.3833 -13.3833 -1.4392 -1.4392 0.9276 0.9276 3.3684 3.3684 6.6470 6.6470 8.6242 8.6242 9.3761 9.3761 9.8541 9.8541 11.3583 11.3583 12.5003 12.5003 k = 0.2372 0.4108-0.0000 ( 2200 PWs) bands (ev): -32.4559 -32.4559 -13.7692 -13.7692 -13.4065 -13.4065 -13.3819 -13.3819 -1.5261 -1.5261 1.0317 1.0317 3.4452 3.4452 6.6023 6.6023 8.7267 8.7267 9.2973 9.2973 9.8188 9.8188 11.2700 11.2700 12.4513 12.4513 k = 0.2308 0.3997-0.0000 ( 2200 PWs) bands (ev): -32.4560 -32.4560 -13.7685 -13.7685 -13.4061 -13.4061 -13.3806 -13.3806 -1.6119 -1.6119 1.1382 1.1382 3.5244 3.5244 6.5592 6.5592 8.8314 8.8314 9.2207 9.2207 9.7836 9.7836 11.1752 11.1752 12.4048 12.4048 k = 0.2244 0.3886-0.0000 ( 2200 PWs) bands (ev): -32.4562 -32.4562 -13.7678 -13.7678 -13.4057 -13.4057 -13.3793 -13.3793 -1.6966 -1.6966 1.2471 1.2471 3.6057 3.6057 6.5175 6.5175 8.9382 8.9382 9.1467 9.1467 9.7485 9.7485 11.0766 11.0766 12.3607 12.3607 k = 0.2179 0.3775-0.0000 ( 2200 PWs) bands (ev): -32.4563 -32.4563 -13.7670 -13.7670 -13.4052 -13.4052 -13.3780 -13.3780 -1.7799 -1.7799 1.3585 1.3585 3.6890 3.6890 6.4774 6.4774 9.0459 9.0459 9.0764 9.0764 9.7133 9.7133 10.9760 10.9760 12.3193 12.3193 k = 0.2115 0.3664-0.0000 ( 2192 PWs) bands (ev): -32.4565 -32.4565 -13.7661 -13.7661 -13.4046 -13.4046 -13.3766 -13.3766 -1.8617 -1.8617 1.4723 1.4723 3.7738 3.7738 6.4386 6.4386 9.0057 9.0057 9.1587 9.1587 9.6780 9.6780 10.8747 10.8747 12.2806 12.2806 k = 0.2051 0.3553-0.0000 ( 2194 PWs) bands (ev): -32.4567 -32.4567 -13.7653 -13.7653 -13.4040 -13.4040 -13.3752 -13.3752 -1.9419 -1.9419 1.5885 1.5885 3.8600 3.8600 6.4014 6.4014 8.9397 8.9397 9.2716 9.2716 9.6426 9.6426 10.7737 10.7737 12.2444 12.2444 k = 0.1987 0.3442-0.0000 ( 2192 PWs) bands (ev): -32.4568 -32.4568 -13.7643 -13.7643 -13.4033 -13.4033 -13.3738 -13.3738 -2.0204 -2.0204 1.7070 1.7070 3.9474 3.9474 6.3655 6.3655 8.8764 8.8764 9.3866 9.3866 9.6070 9.6070 10.6739 10.6739 12.2109 12.2109 k = 0.1923 0.3331-0.0000 ( 2192 PWs) bands (ev): -32.4570 -32.4570 -13.7634 -13.7634 -13.4025 -13.4025 -13.3724 -13.3724 -2.0971 -2.0971 1.8279 1.8279 4.0355 4.0355 6.3310 6.3310 8.8161 8.8161 9.5031 9.5031 9.5716 9.5716 10.5759 10.5759 12.1800 12.1800 k = 0.1859 0.3220-0.0000 ( 2188 PWs) bands (ev): -32.4572 -32.4572 -13.7624 -13.7624 -13.4017 -13.4017 -13.3709 -13.3709 -2.1718 -2.1718 1.9512 1.9512 4.1242 4.1242 6.2979 6.2979 8.7588 8.7588 9.5346 9.5346 9.6226 9.6226 10.4801 10.4801 12.1518 12.1518 k = 0.1795 0.3109-0.0000 ( 2188 PWs) bands (ev): -32.4574 -32.4574 -13.7614 -13.7614 -13.4009 -13.4009 -13.3695 -13.3695 -2.2447 -2.2447 2.0767 2.0767 4.2131 4.2131 6.2661 6.2661 8.7046 8.7046 9.4984 9.4984 9.7426 9.7426 10.3870 10.3870 12.1261 12.1261 k = 0.1731 0.2998-0.0000 ( 2188 PWs) bands (ev): -32.4576 -32.4576 -13.7604 -13.7604 -13.4000 -13.4000 -13.3680 -13.3680 -2.3154 -2.3154 2.2045 2.2045 4.3020 4.3020 6.2357 6.2357 8.6536 8.6536 9.4616 9.4616 9.8643 9.8643 10.2970 10.2970 12.1030 12.1030 k = 0.1667 0.2887-0.0000 ( 2189 PWs) bands (ev): -32.4578 -32.4578 -13.7594 -13.7594 -13.3991 -13.3991 -13.3665 -13.3665 -2.3841 -2.3841 2.3345 2.3345 4.3906 4.3906 6.2066 6.2066 8.6058 8.6058 9.4242 9.4242 9.9874 9.9874 10.2104 10.2104 12.0824 12.0824 k = 0.1603 0.2776-0.0000 ( 2189 PWs) bands (ev): -32.4580 -32.4580 -13.7584 -13.7584 -13.3983 -13.3983 -13.3649 -13.3649 -2.4506 -2.4506 2.4666 2.4666 4.4785 4.4785 6.1787 6.1787 8.5613 8.5613 9.3863 9.3863 10.1112 10.1112 10.1282 10.1282 12.0642 12.0642 k = 0.1538 0.2665-0.0000 ( 2197 PWs) bands (ev): -32.4582 -32.4582 -13.7574 -13.7574 -13.3974 -13.3974 -13.3634 -13.3634 -2.5148 -2.5148 2.6009 2.6009 4.5654 4.5654 6.1521 6.1521 8.5201 8.5201 9.3475 9.3475 10.0489 10.0489 10.2371 10.2371 12.0484 12.0484 k = 0.1474 0.2554-0.0000 ( 2193 PWs) bands (ev): -32.4584 -32.4584 -13.7563 -13.7563 -13.3965 -13.3965 -13.3618 -13.3618 -2.5768 -2.5768 2.7373 2.7373 4.6511 4.6511 6.1268 6.1268 8.4821 8.4821 9.3079 9.3079 9.9748 9.9748 10.3632 10.3632 12.0349 12.0349 k = 0.1410 0.2443-0.0000 ( 2199 PWs) bands (ev): -32.4587 -32.4587 -13.7554 -13.7554 -13.3957 -13.3957 -13.3602 -13.3602 -2.6365 -2.6365 2.8757 2.8757 4.7350 4.7350 6.1027 6.1027 8.4475 8.4475 9.2670 9.2670 9.9053 9.9053 10.4896 10.4896 12.0233 12.0244 k = 0.1346 0.2332-0.0000 ( 2205 PWs) bands (ev): -32.4589 -32.4589 -13.7544 -13.7544 -13.3948 -13.3948 -13.3586 -13.3586 -2.6937 -2.6937 3.0160 3.0160 4.8170 4.8170 6.0797 6.0797 8.4161 8.4161 9.2248 9.2248 9.8410 9.8410 10.6162 10.6162 11.8846 11.8846 k = 0.1282 0.2221-0.0000 ( 2201 PWs) bands (ev): -32.4591 -32.4591 -13.7534 -13.7534 -13.3940 -13.3940 -13.3570 -13.3570 -2.7486 -2.7486 3.1581 3.1581 4.8966 4.8966 6.0580 6.0580 8.3877 8.3877 9.1807 9.1807 9.7821 9.7821 10.7423 10.7423 11.7223 11.7223 k = 0.1218 0.2110-0.0000 ( 2199 PWs) bands (ev): -32.4593 -32.4593 -13.7524 -13.7524 -13.3931 -13.3931 -13.3553 -13.3553 -2.8010 -2.8010 3.3020 3.3020 4.9735 4.9735 6.0374 6.0374 8.3624 8.3624 9.1344 9.1344 9.7290 9.7290 10.8676 10.8676 11.5480 11.5480 k = 0.1154 0.1999-0.0000 ( 2195 PWs) bands (ev): -32.4595 -32.4595 -13.7514 -13.7514 -13.3923 -13.3923 -13.3537 -13.3537 -2.8509 -2.8509 3.4476 3.4476 5.0473 5.0473 6.0180 6.0180 8.3398 8.3398 9.0853 9.0853 9.6820 9.6820 10.9912 10.9912 11.3689 11.3689 k = 0.1090 0.1887-0.0000 ( 2191 PWs) bands (ev): -32.4597 -32.4597 -13.7505 -13.7505 -13.3916 -13.3916 -13.3520 -13.3520 -2.8983 -2.8983 3.5946 3.5946 5.1179 5.1179 5.9997 5.9997 8.3198 8.3198 9.0328 9.0328 9.6415 9.6415 11.1124 11.1124 11.1902 11.1902 k = 0.1026 0.1776-0.0000 ( 2191 PWs) bands (ev): -32.4598 -32.4598 -13.7496 -13.7496 -13.3909 -13.3909 -13.3504 -13.3504 -2.9432 -2.9432 3.7429 3.7429 5.1848 5.1848 5.9826 5.9826 8.3021 8.3021 8.9762 8.9762 9.6077 9.6077 11.0149 11.0149 11.2305 11.2305 k = 0.0962 0.1665-0.0000 ( 2199 PWs) bands (ev): -32.4600 -32.4600 -13.7488 -13.7488 -13.3903 -13.3903 -13.3489 -13.3489 -2.9855 -2.9855 3.8923 3.8923 5.2479 5.2479 5.9665 5.9665 8.2863 8.2863 8.9144 8.9144 9.5808 9.5808 10.8460 10.8460 11.3440 11.3440 k = 0.0897 0.1554-0.0000 ( 2195 PWs) bands (ev): -32.4602 -32.4602 -13.7480 -13.7480 -13.3896 -13.3896 -13.3473 -13.3473 -3.0251 -3.0251 4.0425 4.0425 5.3069 5.3069 5.9515 5.9515 8.2723 8.2723 8.8467 8.8467 9.5609 9.5609 10.6855 10.6855 11.4516 11.4516 k = 0.0833 0.1443-0.0000 ( 2193 PWs) bands (ev): -32.4604 -32.4604 -13.7473 -13.7473 -13.3890 -13.3890 -13.3458 -13.3458 -3.0622 -3.0622 4.1933 4.1933 5.3617 5.3617 5.9376 5.9376 8.2596 8.2596 8.7720 8.7720 9.5482 9.5482 10.5353 10.5353 11.5521 11.5521 k = 0.0769 0.1332-0.0000 ( 2189 PWs) bands (ev): -32.4605 -32.4605 -13.7466 -13.7466 -13.3885 -13.3885 -13.3444 -13.3444 -3.0965 -3.0965 4.3442 4.3442 5.4122 5.4122 5.9248 5.9248 8.2481 8.2481 8.6897 8.6897 9.5423 9.5423 10.3969 10.3969 11.6440 11.6440 k = 0.0705 0.1221-0.0000 ( 2189 PWs) bands (ev): -32.4607 -32.4607 -13.7459 -13.7459 -13.3880 -13.3880 -13.3430 -13.3430 -3.1282 -3.1282 4.4948 4.4948 5.4582 5.4582 5.9131 5.9131 8.2374 8.2374 8.5994 8.5994 9.5431 9.5431 10.2718 10.2718 11.7260 11.7260 k = 0.0641 0.1110-0.0000 ( 2189 PWs) bands (ev): -32.4608 -32.4608 -13.7453 -13.7453 -13.3875 -13.3875 -13.3417 -13.3417 -3.1572 -3.1572 4.6445 4.6445 5.4999 5.4999 5.9023 5.9023 8.2275 8.2275 8.5012 8.5012 9.5499 9.5499 10.1605 10.1605 11.7973 11.7973 k = 0.0577 0.0999-0.0000 ( 2181 PWs) bands (ev): -32.4609 -32.4609 -13.7447 -13.7447 -13.3871 -13.3871 -13.3405 -13.3405 -3.1835 -3.1835 4.7923 4.7923 5.5371 5.5371 5.8927 5.8927 8.2183 8.2183 8.3959 8.3959 9.5620 9.5620 10.0634 10.0634 11.8578 11.8578 k = 0.0513 0.0888-0.0000 ( 2183 PWs) bands (ev): -32.4611 -32.4611 -13.7442 -13.7442 -13.3867 -13.3867 -13.3394 -13.3394 -3.2071 -3.2071 4.9373 4.9373 5.5700 5.5700 5.8840 5.8840 8.2097 8.2097 8.2851 8.2851 9.5784 9.5784 9.9801 9.9801 11.9076 11.9076 k = 0.0449 0.0777-0.0000 ( 2179 PWs) bands (ev): -32.4611 -32.4611 -13.7438 -13.7438 -13.3864 -13.3864 -13.3383 -13.3383 -3.2279 -3.2279 5.0780 5.0780 5.5987 5.5987 5.8764 5.8764 8.1708 8.1708 8.2019 8.2019 9.5980 9.5980 9.9100 9.9100 11.9476 11.9476 k = 0.0385 0.0666-0.0000 ( 2175 PWs) bands (ev): -32.4612 -32.4612 -13.7434 -13.7434 -13.3861 -13.3861 -13.3374 -13.3374 -3.2460 -3.2460 5.2124 5.2124 5.6233 5.6233 5.8699 5.8699 8.0563 8.0563 8.1947 8.1947 9.6192 9.6192 9.8521 9.8521 11.9791 11.9792 k = 0.0321 0.0555-0.0000 ( 2175 PWs) bands (ev): -32.4613 -32.4613 -13.7430 -13.7430 -13.3859 -13.3859 -13.3367 -13.3367 -3.2613 -3.2613 5.3380 5.3380 5.6439 5.6439 5.8643 5.8643 7.9452 7.9452 8.1883 8.1883 9.6407 9.6407 9.8054 9.8054 12.0032 12.0033 k = 0.0256 0.0444-0.0000 ( 2179 PWs) bands (ev): -32.4614 -32.4614 -13.7428 -13.7428 -13.3857 -13.3857 -13.3361 -13.3361 -3.2739 -3.2739 5.4513 5.4513 5.6607 5.6607 5.8597 5.8597 7.8420 7.8420 8.1829 8.1829 9.6608 9.6608 9.7690 9.7690 12.0211 12.0218 k = 0.0192 0.0333-0.0000 ( 2179 PWs) bands (ev): -32.4614 -32.4614 -13.7426 -13.7426 -13.3856 -13.3856 -13.3356 -13.3356 -3.2836 -3.2836 5.5478 5.5478 5.6741 5.6741 5.8562 5.8562 7.7520 7.7520 8.1786 8.1786 9.6776 9.6776 9.7423 9.7423 12.0357 12.0469 k = 0.0128 0.0222-0.0000 ( 2191 PWs) bands (ev): -32.4615 -32.4615 -13.7425 -13.7425 -13.3855 -13.3855 -13.3353 -13.3353 -3.2906 -3.2906 5.6215 5.6215 5.6846 5.6846 5.8537 5.8537 7.6812 7.6812 8.1754 8.1754 9.6891 9.6891 9.7255 9.7255 12.0417 12.0454 k = 0.0064 0.0111-0.0000 ( 2191 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3351 -13.3351 -3.2948 -3.2948 5.6646 5.6646 5.6950 5.6950 5.8522 5.8522 7.6356 7.6356 8.1735 8.1735 9.6931 9.6931 9.7188 9.7188 12.0459 12.0468 k = 0.0000 0.0000 0.0000 ( 2195 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3350 -13.3350 -3.2962 -3.2962 5.6757 5.6757 5.7024 5.7024 5.8517 5.8517 7.6198 7.6198 8.1729 8.1729 9.6931 9.6931 9.7181 9.7181 12.0467 12.0476 k = 0.0000 0.0000 0.0000 ( 2195 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3350 -13.3350 -3.2962 -3.2962 5.6757 5.6757 5.7024 5.7024 5.8517 5.8517 7.6198 7.6198 8.1729 8.1729 9.6931 9.6931 9.7181 9.7181 12.0485 12.0534 k = 0.0000 0.0000 0.0130 ( 2195 PWs) bands (ev): -32.4615 -32.4615 -13.7424 -13.7424 -13.3855 -13.3855 -13.3350 -13.3350 -3.2953 -3.2953 5.6763 5.6763 5.7030 5.7030 5.8409 5.8409 7.6207 7.6207 8.1846 8.1846 9.6895 9.6895 9.7144 9.7144 12.0529 12.0586 k = 0.0000 0.0000 0.0259 ( 2195 PWs) bands (ev): -32.4615 -32.4615 -13.7425 -13.7425 -13.3857 -13.3857 -13.3350 -13.3350 -3.2927 -3.2927 5.6782 5.6782 5.7049 5.7049 5.8094 5.8094 7.6232 7.6232 8.2190 8.2190 9.6789 9.6789 9.7036 9.7036 12.0702 12.0707 k = 0.0000 0.0000 0.0389 ( 2189 PWs) bands (ev): -32.4615 -32.4615 -13.7427 -13.7427 -13.3860 -13.3860 -13.3349 -13.3349 -3.2883 -3.2883 5.6814 5.6814 5.7082 5.7082 5.7590 5.7590 7.6275 7.6275 8.2742 8.2742 9.6615 9.6615 9.6859 9.6859 12.0986 12.0991 k = 0.0000 0.0000 0.0518 ( 2189 PWs) bands (ev): -32.4614 -32.4614 -13.7430 -13.7430 -13.3864 -13.3864 -13.3349 -13.3349 -3.2822 -3.2822 5.6859 5.6859 5.6923 5.6923 5.7127 5.7127 7.6334 7.6334 8.3477 8.3477 9.6380 9.6380 9.6619 9.6619 12.1378 12.1432 k = 0.0000 0.0000 0.0648 ( 2189 PWs) bands (ev): -32.4614 -32.4614 -13.7434 -13.7434 -13.3870 -13.3870 -13.3348 -13.3348 -3.2744 -3.2744 5.6121 5.6121 5.6916 5.6916 5.7184 5.7184 7.6410 7.6410 8.4365 8.4365 9.6089 9.6089 9.6324 9.6324 12.1870 12.1922 k = 0.0000 0.0000 0.0778 ( 2201 PWs) bands (ev): -32.4614 -32.4614 -13.7439 -13.7439 -13.3877 -13.3877 -13.3347 -13.3347 -3.2650 -3.2650 5.5213 5.5213 5.6985 5.6985 5.7254 5.7254 7.6503 7.6503 8.5378 8.5378 9.5750 9.5750 9.5979 9.5979 12.2453 12.2459 k = 0.0000 0.0000 0.0907 ( 2207 PWs) bands (ev): -32.4614 -32.4614 -13.7445 -13.7445 -13.3885 -13.3885 -13.3347 -13.3347 -3.2539 -3.2539 5.4223 5.4223 5.7066 5.7066 5.7335 5.7335 7.6611 7.6611 8.6492 8.6492 9.5372 9.5372 9.5594 9.5594 12.3121 12.3134 k = 0.0000 0.0000 0.1037 ( 2207 PWs) bands (ev): -32.4613 -32.4613 -13.7451 -13.7451 -13.3894 -13.3894 -13.3345 -13.3345 -3.2413 -3.2413 5.3172 5.3172 5.7159 5.7159 5.7429 5.7429 7.6735 7.6735 8.7683 8.7683 9.4960 9.4960 9.5177 9.5177 12.2809 12.2844 k = 0.0000 0.0000 0.1166 ( 2189 PWs) bands (ev): -32.4612 -32.4612 -13.7458 -13.7458 -13.3903 -13.3903 -13.3343 -13.3343 -3.2272 -3.2272 5.2078 5.2078 5.7262 5.7262 5.7533 5.7533 7.6875 7.6875 8.8935 8.8935 9.4523 9.4523 9.4733 9.4733 12.2118 12.2131 k = 0.0000 0.0000 0.1296 ( 2189 PWs) bands (ev): -32.4612 -32.4612 -13.7465 -13.7465 -13.3913 -13.3913 -13.3341 -13.3341 -3.2117 -3.2117 5.0955 5.0955 5.7377 5.7377 5.7648 5.7648 7.7029 7.7029 9.0233 9.0233 9.4067 9.4067 9.4271 9.4271 12.1386 12.1390 k = 0.0000 0.0000 0.1425 ( 2189 PWs) bands (ev): -32.4611 -32.4611 -13.7474 -13.7474 -13.3924 -13.3924 -13.3340 -13.3340 -3.1948 -3.1948 4.9816 4.9816 5.7501 5.7501 5.7774 5.7774 7.7197 7.7197 9.1563 9.1563 9.3600 9.3600 9.3795 9.3795 12.0620 12.0629 k = 0.0000 0.0000 0.1555 ( 2189 PWs) bands (ev): -32.4610 -32.4610 -13.7483 -13.7483 -13.3936 -13.3936 -13.3338 -13.3338 -3.1767 -3.1767 4.8669 4.8669 5.7635 5.7635 5.7908 5.7908 7.7379 7.7379 9.2891 9.2891 9.3151 9.3151 9.3312 9.3312 11.9846 11.9899 k = 0.0000 0.0000 0.1685 ( 2195 PWs) bands (ev): -32.4610 -32.4610 -13.7492 -13.7492 -13.3949 -13.3949 -13.3337 -13.3337 -3.1575 -3.1575 4.7523 4.7523 5.7777 5.7777 5.8052 5.8052 7.7573 7.7573 9.2633 9.2633 9.2826 9.2826 9.4302 9.4302 11.9021 11.9029 k = 0.0000 0.0000 0.1814 ( 2195 PWs) bands (ev): -32.4609 -32.4609 -13.7502 -13.7502 -13.3962 -13.3962 -13.3335 -13.3335 -3.1372 -3.1372 4.6384 4.6384 5.7927 5.7927 5.8204 5.8204 7.7780 7.7780 9.2156 9.2156 9.2341 9.2341 9.5683 9.5683 11.8204 11.8204 k = 0.0000 0.0000 0.1944 ( 2195 PWs) bands (ev): -32.4608 -32.4608 -13.7513 -13.7513 -13.3975 -13.3975 -13.3333 -13.3333 -3.1159 -3.1159 4.5259 4.5259 5.8085 5.8085 5.8363 5.8363 7.7997 7.7997 9.1681 9.1681 9.1860 9.1860 9.7070 9.7070 11.7382 11.7388 k = 0.0000 0.0000 0.2073 ( 2195 PWs) bands (ev): -32.4607 -32.4607 -13.7524 -13.7524 -13.3988 -13.3988 -13.3331 -13.3331 -3.0939 -3.0939 4.4152 4.4152 5.8249 5.8249 5.8528 5.8528 7.8224 7.8224 9.1213 9.1213 9.1387 9.1387 9.8459 9.8459 11.6561 11.6561 k = 0.0000 0.0000 0.2203 ( 2195 PWs) bands (ev): -32.4606 -32.4606 -13.7535 -13.7535 -13.4001 -13.4001 -13.3329 -13.3329 -3.0712 -3.0712 4.3069 4.3069 5.8418 5.8418 5.8698 5.8698 7.8460 7.8460 9.0755 9.0755 9.0924 9.0924 9.9844 9.9844 11.5747 11.5814 k = 0.0000 0.0000 0.2333 ( 2189 PWs) bands (ev): -32.4605 -32.4605 -13.7546 -13.7546 -13.4015 -13.4015 -13.3327 -13.3327 -3.0480 -3.0480 4.2012 4.2012 5.8591 5.8591 5.8873 5.8873 7.8704 7.8704 9.0309 9.0309 9.0474 9.0474 10.1224 10.1224 11.4962 11.5011 k = 0.0000 0.0000 0.2462 ( 2189 PWs) bands (ev): -32.4605 -32.4605 -13.7557 -13.7557 -13.4028 -13.4028 -13.3325 -13.3325 -3.0244 -3.0244 4.0986 4.0986 5.8768 5.8768 5.9051 5.9051 7.8953 7.8953 8.9878 8.9878 9.0038 9.0038 10.2595 10.2595 11.4154 11.4154 k = 0.0000 0.0000 0.2592 ( 2183 PWs) bands (ev): -32.4604 -32.4604 -13.7568 -13.7568 -13.4041 -13.4041 -13.3322 -13.3322 -3.0007 -3.0007 3.9994 3.9994 5.8946 5.8946 5.9232 5.9232 7.9207 7.9207 8.9462 8.9462 8.9618 8.9618 10.3956 10.3956 11.3385 11.3386 k = 0.0000 0.0000 0.2721 ( 2183 PWs) bands (ev): -32.4603 -32.4603 -13.7580 -13.7580 -13.4054 -13.4054 -13.3320 -13.3320 -2.9768 -2.9768 3.9039 3.9039 5.9125 5.9125 5.9413 5.9413 7.9464 7.9464 8.9064 8.9064 8.9217 8.9217 10.5303 10.5303 11.2649 11.2706 k = 0.0000 0.0000 0.2851 ( 2195 PWs) bands (ev): -32.4602 -32.4602 -13.7592 -13.7592 -13.4067 -13.4067 -13.3319 -13.3319 -2.9531 -2.9531 3.8124 3.8124 5.9304 5.9304 5.9593 5.9593 7.9723 7.9723 8.8685 8.8685 8.8834 8.8834 10.6634 10.6634 11.1917 11.1925 k = 0.0000 0.0000 0.2980 ( 2196 PWs) bands (ev): -32.4601 -32.4601 -13.7603 -13.7603 -13.4079 -13.4079 -13.3317 -13.3317 -2.9298 -2.9298 3.7253 3.7253 5.9481 5.9481 5.9771 5.9771 7.9980 7.9980 8.8326 8.8326 8.8472 8.8472 10.7948 10.7948 11.1226 11.1226 k = 0.0000 0.0000 0.3110 ( 2208 PWs) bands (ev): -32.4601 -32.4601 -13.7614 -13.7614 -13.4091 -13.4091 -13.3316 -13.3316 -2.9069 -2.9069 3.6428 3.6428 5.9654 5.9654 5.9946 5.9946 8.0235 8.0235 8.7988 8.7988 8.8131 8.8131 10.9241 10.9241 11.0567 11.0567 k = 0.0000 0.0000 0.3240 ( 2208 PWs) bands (ev): -32.4600 -32.4600 -13.7625 -13.7625 -13.4102 -13.4102 -13.3314 -13.3314 -2.8847 -2.8847 3.5651 3.5651 5.9822 5.9822 6.0117 6.0117 8.0484 8.0484 8.7672 8.7672 8.7812 8.7812 10.9944 10.9944 11.0016 11.0016 k = 0.0000 0.0000 0.3369 ( 2208 PWs) bands (ev): -32.4599 -32.4599 -13.7635 -13.7635 -13.4113 -13.4113 -13.3312 -13.3312 -2.8634 -2.8634 3.4926 3.4926 5.9985 5.9985 6.0280 6.0280 8.0727 8.0727 8.7379 8.7379 8.7516 8.7516 10.9359 10.9359 10.9432 10.9432 k = 0.0000 0.0000 0.3499 ( 2190 PWs) bands (ev): -32.4598 -32.4598 -13.7643 -13.7643 -13.4121 -13.4121 -13.3310 -13.3310 -2.8431 -2.8431 3.4254 3.4254 6.0139 6.0139 6.0436 6.0436 8.0959 8.0959 8.7109 8.7109 8.7245 8.7245 10.8816 10.8816 10.8890 10.8890 k = 0.0000 0.0000 0.3628 ( 2208 PWs) bands (ev): -32.4598 -32.4598 -13.7653 -13.7653 -13.4131 -13.4131 -13.3309 -13.3309 -2.8241 -2.8241 3.3638 3.3638 6.0284 6.0284 6.0583 6.0583 8.1180 8.1180 8.6863 8.6863 8.6997 8.6997 10.8315 10.8315 10.8390 10.8390 k = 0.0000 0.0000 0.3758 ( 2196 PWs) bands (ev): -32.4597 -32.4597 -13.7661 -13.7661 -13.4139 -13.4139 -13.3307 -13.3307 -2.8066 -2.8066 3.3080 3.3080 6.0419 6.0419 6.0719 6.0719 8.1386 8.1386 8.6642 8.6642 8.6774 8.6774 10.7862 10.7862 10.7937 10.7937 k = 0.0000 0.0000 0.3888 ( 2202 PWs) bands (ev): -32.4597 -32.4597 -13.7669 -13.7669 -13.4146 -13.4146 -13.3306 -13.3306 -2.7906 -2.7906 3.2583 3.2583 6.0541 6.0541 6.0843 6.0843 8.1575 8.1575 8.6446 8.6446 8.6576 8.6576 10.7455 10.7455 10.7532 10.7532 k = 0.0000 0.0000 0.4017 ( 2202 PWs) bands (ev): -32.4596 -32.4596 -13.7675 -13.7675 -13.4153 -13.4153 -13.3305 -13.3305 -2.7764 -2.7764 3.2148 3.2148 6.0650 6.0650 6.0953 6.0953 8.1745 8.1745 8.6276 8.6276 8.6404 8.6404 10.7099 10.7099 10.7176 10.7176 k = 0.0000 0.0000 0.4147 ( 2202 PWs) bands (ev): -32.4596 -32.4596 -13.7681 -13.7681 -13.4158 -13.4158 -13.3304 -13.3304 -2.7641 -2.7641 3.1776 3.1776 6.0745 6.0745 6.1049 6.1049 8.1893 8.1893 8.6131 8.6131 8.6258 8.6258 10.6795 10.6795 10.6873 10.6873 k = 0.0000 0.0000 0.4276 ( 2190 PWs) bands (ev): -32.4595 -32.4595 -13.7685 -13.7685 -13.4162 -13.4162 -13.3303 -13.3303 -2.7539 -2.7539 3.1470 3.1470 6.0823 6.0823 6.1129 6.1129 8.2017 8.2017 8.6012 8.6012 8.6138 8.6138 10.6543 10.6543 10.6622 10.6622 k = 0.0000 0.0000 0.4406 ( 2190 PWs) bands (ev): -32.4595 -32.4595 -13.7689 -13.7689 -13.4165 -13.4165 -13.3302 -13.3302 -2.7458 -2.7458 3.1231 3.1231 6.0886 6.0886 6.1192 6.1192 8.2115 8.2115 8.5919 8.5919 8.6045 8.6045 10.6347 10.6347 10.6426 10.6426 k = 0.0000 0.0000 0.4535 ( 2214 PWs) bands (ev): -32.4595 -32.4595 -13.7693 -13.7693 -13.4169 -13.4169 -13.3302 -13.3302 -2.7400 -2.7400 3.1059 3.1059 6.0931 6.0931 6.1237 6.1237 8.2187 8.2187 8.5852 8.5852 8.5978 8.5978 10.6205 10.6205 10.6285 10.6285 k = 0.0000 0.0000 0.4665 ( 2214 PWs) bands (ev): -32.4595 -32.4595 -13.7694 -13.7694 -13.4171 -13.4171 -13.3302 -13.3302 -2.7364 -2.7364 3.0956 3.0956 6.0958 6.0958 6.1265 6.1265 8.2230 8.2230 8.5812 8.5812 8.5938 8.5938 10.6120 10.6120 10.6200 10.6200 k = 0.0000 0.0000 0.4795 ( 2214 PWs) bands (ev): -32.4595 -32.4595 -13.7695 -13.7695 -13.4171 -13.4171 -13.3302 -13.3302 -2.7353 -2.7353 3.0921 3.0921 6.0967 6.0967 6.1274 6.1274 8.2245 8.2245 8.5799 8.5799 8.5924 8.5924 10.6091 10.6091 10.6171 10.6171 k = 0.0000 0.0000 0.4795 ( 2214 PWs) bands (ev): -32.4595 -32.4595 -13.7695 -13.7695 -13.4171 -13.4171 -13.3302 -13.3302 -2.7353 -2.7353 3.0921 3.0921 6.0967 6.0967 6.1274 6.1274 8.2245 8.2245 8.5799 8.5799 8.5924 8.5924 10.6091 10.6091 10.6171 10.6171 k = 0.0111 0.0064 0.4795 ( 2222 PWs) bands (ev): -32.4595 -32.4595 -13.7695 -13.7695 -13.4172 -13.4172 -13.3303 -13.3303 -2.7342 -2.7342 3.0937 3.0937 6.0846 6.0846 6.1179 6.1179 8.2386 8.2386 8.5850 8.5850 8.5976 8.5976 10.5938 10.5938 10.6151 10.6151 k = 0.0222 0.0128 0.4795 ( 2226 PWs) bands (ev): -32.4595 -32.4595 -13.7696 -13.7696 -13.4172 -13.4172 -13.3306 -13.3306 -2.7309 -2.7309 3.0984 3.0984 6.0399 6.0399 6.0995 6.0995 8.2772 8.2772 8.6003 8.6003 8.6150 8.6150 10.5423 10.5423 10.6182 10.6182 k = 0.0333 0.0192 0.4795 ( 2226 PWs) bands (ev): -32.4595 -32.4595 -13.7696 -13.7696 -13.4173 -13.4173 -13.3309 -13.3309 -2.7254 -2.7254 3.1061 3.1061 5.9626 5.9626 6.0773 6.0773 8.3291 8.3291 8.6310 8.6310 8.6460 8.6460 10.4648 10.4648 10.6243 10.6243 k = 0.0444 0.0257 0.4795 ( 2218 PWs) bands (ev): -32.4594 -32.4594 -13.7696 -13.7696 -13.4174 -13.4174 -13.3313 -13.3313 -2.7177 -2.7177 3.1170 3.1170 5.8607 5.8607 6.0491 6.0491 8.3772 8.3772 8.6840 8.6840 8.6944 8.6944 10.3699 10.3699 10.6330 10.6330 k = 0.0556 0.0321 0.4795 ( 2214 PWs) bands (ev): -32.4593 -32.4593 -13.7697 -13.7697 -13.4175 -13.4175 -13.3319 -13.3319 -2.7078 -2.7078 3.1309 3.1309 5.7405 5.7405 6.0150 6.0150 8.4089 8.4089 8.7411 8.7411 8.7850 8.7850 10.2638 10.2638 10.6442 10.6442 k = 0.0667 0.0385 0.4795 ( 2206 PWs) bands (ev): -32.4593 -32.4593 -13.7698 -13.7698 -13.4177 -13.4177 -13.3325 -13.3325 -2.6957 -2.6957 3.1480 3.1480 5.6070 5.6070 5.9755 5.9755 8.4244 8.4244 8.8058 8.8058 8.9086 8.9086 10.1505 10.1505 10.6579 10.6579 k = 0.0778 0.0449 0.4795 ( 2210 PWs) bands (ev): -32.4592 -32.4592 -13.7699 -13.7699 -13.4179 -13.4179 -13.3334 -13.3334 -2.6814 -2.6814 3.1680 3.1680 5.4636 5.4636 5.9313 5.9313 8.4294 8.4294 8.8796 8.8796 9.0537 9.0537 10.0328 10.0328 10.6740 10.6740 k = 0.0889 0.0513 0.4795 ( 2208 PWs) bands (ev): -32.4591 -32.4591 -13.7701 -13.7701 -13.4181 -13.4181 -13.3343 -13.3343 -2.6649 -2.6649 3.1911 3.1911 5.3133 5.3133 5.8833 5.8833 8.4280 8.4280 8.9618 8.9618 9.2133 9.2133 9.9124 9.9124 10.6927 10.6927 k = 0.1000 0.0577 0.4795 ( 2216 PWs) bands (ev): -32.4590 -32.4590 -13.7703 -13.7703 -13.4184 -13.4184 -13.3354 -13.3354 -2.6463 -2.6463 3.2172 3.2172 5.1581 5.1581 5.8323 5.8323 8.4227 8.4227 9.0515 9.0515 9.3830 9.3830 9.7906 9.7906 10.7136 10.7136 k = 0.1111 0.0642 0.4795 ( 2218 PWs) bands (ev): -32.4588 -32.4588 -13.7705 -13.7705 -13.4187 -13.4187 -13.3365 -13.3365 -2.6255 -2.6255 3.2463 3.2463 4.9994 4.9994 5.7788 5.7788 8.4147 8.4147 9.1480 9.1480 9.5600 9.5600 9.6683 9.6683 10.7370 10.7370 k = 0.1222 0.0706 0.4795 ( 2210 PWs) bands (ev): -32.4587 -32.4587 -13.7707 -13.7707 -13.4190 -13.4190 -13.3377 -13.3377 -2.6025 -2.6025 3.2783 3.2783 4.8385 4.8385 5.7236 5.7236 8.4047 8.4047 9.2506 9.2506 9.5451 9.5451 9.7433 9.7433 10.7629 10.7629 k = 0.1333 0.0770 0.4795 ( 2206 PWs) bands (ev): -32.4586 -32.4586 -13.7709 -13.7709 -13.4194 -13.4194 -13.3389 -13.3389 -2.5773 -2.5773 3.3132 3.3132 4.6763 4.6763 5.6673 5.6673 8.3933 8.3933 9.3585 9.3585 9.4230 9.4230 9.9303 9.9303 10.7912 10.7912 k = 0.1444 0.0834 0.4795 ( 2198 PWs) bands (ev): -32.4584 -32.4584 -13.7712 -13.7712 -13.4197 -13.4197 -13.3402 -13.3402 -2.5500 -2.5500 3.3510 3.3510 4.5134 4.5134 5.6102 5.6102 8.3808 8.3808 9.3006 9.3006 9.4720 9.4720 10.1209 10.1209 10.8218 10.8218 k = 0.1556 0.0898 0.4795 ( 2202 PWs) bands (ev): -32.4582 -32.4582 -13.7715 -13.7715 -13.4201 -13.4201 -13.3417 -13.3417 -2.5206 -2.5206 3.3916 3.3916 4.3503 4.3503 5.5528 5.5528 8.3673 8.3673 9.1794 9.1794 9.5895 9.5895 10.3142 10.3142 10.8547 10.8547 k = 0.1667 0.0962 0.4795 ( 2202 PWs) bands (ev): -32.4581 -32.4581 -13.7718 -13.7718 -13.4206 -13.4206 -13.3432 -13.3432 -2.4890 -2.4890 3.4350 3.4350 4.1876 4.1876 5.4955 5.4955 8.3532 8.3532 9.0590 9.0590 9.7110 9.7110 10.5097 10.5097 10.8899 10.8899 k = 0.1778 0.1026 0.4795 ( 2204 PWs) bands (ev): -32.4579 -32.4579 -13.7722 -13.7722 -13.4210 -13.4210 -13.3447 -13.3447 -2.4554 -2.4554 3.4812 3.4812 4.0255 4.0255 5.4386 5.4386 8.3385 8.3385 8.9396 8.9396 9.8362 9.8362 10.7069 10.7069 10.9274 10.9274 k = 0.1889 0.1091 0.4795 ( 2204 PWs) bands (ev): -32.4577 -32.4577 -13.7725 -13.7725 -13.4215 -13.4215 -13.3462 -13.3462 -2.4196 -2.4196 3.5300 3.5300 3.8643 3.8643 5.3823 5.3823 8.3234 8.3234 8.8211 8.8211 9.9646 9.9646 10.9056 10.9056 10.9672 10.9672 k = 0.2000 0.1155 0.4795 ( 2204 PWs) bands (ev): -32.4575 -32.4575 -13.7729 -13.7729 -13.4220 -13.4220 -13.3478 -13.3478 -2.3818 -2.3818 3.5815 3.5815 3.7044 3.7044 5.3269 5.3269 8.3080 8.3080 8.7037 8.7037 10.0959 10.0959 11.0092 11.0092 11.1055 11.1055 k = 0.2111 0.1219 0.4795 ( 2196 PWs) bands (ev): -32.4573 -32.4573 -13.7733 -13.7733 -13.4225 -13.4225 -13.3493 -13.3493 -2.3419 -2.3419 3.5459 3.5459 3.6355 3.6355 5.2726 5.2726 8.2925 8.2925 8.5874 8.5874 10.2298 10.2298 11.0534 11.0534 11.3061 11.3061 k = 0.2222 0.1283 0.4795 ( 2184 PWs) bands (ev): -32.4571 -32.4571 -13.7737 -13.7737 -13.4230 -13.4230 -13.3509 -13.3509 -2.3000 -2.3000 3.3891 3.3891 3.6921 3.6921 5.2195 5.2195 8.2769 8.2769 8.4722 8.4722 10.3659 10.3659 11.0998 11.0998 11.5075 11.5075 k = 0.2333 0.1347 0.4795 ( 2184 PWs) bands (ev): -32.4569 -32.4569 -13.7741 -13.7741 -13.4236 -13.4236 -13.3524 -13.3524 -2.2561 -2.2561 3.2340 3.2340 3.7510 3.7510 5.1678 5.1678 8.2613 8.2613 8.3581 8.3581 10.5038 10.5038 11.1482 11.1482 11.7092 11.7092 k = 0.2444 0.1411 0.4795 ( 2184 PWs) bands (ev): -32.4567 -32.4567 -13.7746 -13.7746 -13.4242 -13.4242 -13.3540 -13.3540 -2.2103 -2.2103 3.0810 3.0810 3.8124 3.8124 5.1176 5.1176 8.2444 8.2444 8.2466 8.2466 10.6434 10.6434 11.1988 11.1988 11.9111 11.9111 k = 0.2556 0.1475 0.4795 ( 2184 PWs) bands (ev): -32.4565 -32.4565 -13.7751 -13.7751 -13.4247 -13.4247 -13.3555 -13.3555 -2.1626 -2.1626 2.9300 2.9300 3.8761 3.8761 5.0690 5.0690 8.1331 8.1331 8.2307 8.2307 10.7841 10.7841 11.2514 11.2514 12.1129 12.1129 k = 0.2667 0.1540 0.4795 ( 2184 PWs) bands (ev): -32.4563 -32.4563 -13.7756 -13.7756 -13.4254 -13.4254 -13.3570 -13.3570 -2.1131 -2.1131 2.7813 2.7813 3.9419 3.9419 5.0221 5.0221 8.0222 8.0222 8.2157 8.2157 10.9257 10.9257 11.3060 11.3060 12.3122 12.3125 k = 0.2778 0.1604 0.4795 ( 2184 PWs) bands (ev): -32.4561 -32.4561 -13.7761 -13.7761 -13.4260 -13.4260 -13.3584 -13.3584 -2.0618 -2.0618 2.6351 2.6351 4.0099 4.0099 4.9770 4.9770 7.9123 7.9123 8.2011 8.2011 11.0677 11.0677 11.3626 11.3626 12.3235 12.3235 k = 0.2889 0.1668 0.4795 ( 2184 PWs) bands (ev): -32.4559 -32.4559 -13.7767 -13.7767 -13.4266 -13.4266 -13.3599 -13.3599 -2.0089 -2.0089 2.4914 2.4914 4.0800 4.0800 4.9338 4.9338 7.8035 7.8035 8.1869 8.1869 11.2097 11.2097 11.4211 11.4211 12.3293 12.3293 k = 0.3000 0.1732 0.4795 ( 2184 PWs) bands (ev): -32.4557 -32.4557 -13.7772 -13.7772 -13.4272 -13.4272 -13.3612 -13.3612 -1.9544 -1.9544 2.3505 2.3505 4.1520 4.1520 4.8925 4.8925 7.6957 7.6957 8.1732 8.1732 11.3513 11.3513 11.4814 11.4814 12.3319 12.3319 k = 0.3111 0.1796 0.4795 ( 2188 PWs) bands (ev): -32.4555 -32.4555 -13.7777 -13.7777 -13.4278 -13.4278 -13.3625 -13.3625 -1.8984 -1.8984 2.2125 2.2125 4.2258 4.2258 4.8533 4.8533 7.5888 7.5888 8.1599 8.1599 11.4919 11.4919 11.5436 11.5436 12.3308 12.3308 k = 0.3222 0.1860 0.4795 ( 2176 PWs) bands (ev): -32.4553 -32.4553 -13.7782 -13.7782 -13.4284 -13.4284 -13.3637 -13.3637 -1.8411 -1.8411 2.0777 2.0777 4.3014 4.3014 4.8160 4.8160 7.4829 7.4829 8.1473 8.1473 11.6074 11.6074 11.6312 11.6312 12.3258 12.3258 k = 0.3333 0.1925 0.4795 ( 2180 PWs) bands (ev): -32.4552 -32.4552 -13.7788 -13.7788 -13.4290 -13.4290 -13.3649 -13.3649 -1.7827 -1.7827 1.9462 1.9462 4.3785 4.3785 4.7809 4.7809 7.3780 7.3780 8.1352 8.1352 11.6732 11.6732 11.7680 11.7680 12.3168 12.3168 k = 0.3444 0.1989 0.4795 ( 2176 PWs) bands (ev): -32.4550 -32.4550 -13.7792 -13.7792 -13.4296 -13.4296 -13.3660 -13.3660 -1.7233 -1.7233 1.8183 1.8183 4.4572 4.4572 4.7478 4.7478 7.2742 7.2742 8.1237 8.1237 11.7405 11.7405 11.9022 11.9022 12.3037 12.3037 k = 0.3556 0.2053 0.4795 ( 2182 PWs) bands (ev): -32.4548 -32.4548 -13.7798 -13.7798 -13.4302 -13.4302 -13.3670 -13.3670 -1.6633 -1.6633 1.6943 1.6943 4.5371 4.5371 4.7170 4.7170 7.1713 7.1713 8.1130 8.1130 11.8094 11.8094 12.0327 12.0327 12.2869 12.2869 k = 0.3667 0.2117 0.4795 ( 2178 PWs) bands (ev): -32.4547 -32.4547 -13.7802 -13.7802 -13.4307 -13.4307 -13.3679 -13.3679 -1.6028 -1.6028 1.5745 1.5745 4.6180 4.6180 4.6884 4.6884 7.0695 7.0695 8.1029 8.1029 11.8798 11.8798 12.1588 12.1588 12.2669 12.2670 k = 0.3778 0.2181 0.4795 ( 2178 PWs) bands (ev): -32.4545 -32.4545 -13.7807 -13.7807 -13.4312 -13.4312 -13.3688 -13.3688 -1.5424 -1.5424 1.4593 1.4593 4.6613 4.6613 4.7006 4.7006 6.9690 6.9690 8.0935 8.0935 11.9516 11.9516 12.2436 12.2436 12.2804 12.2804 k = 0.3889 0.2245 0.4795 ( 2178 PWs) bands (ev): -32.4544 -32.4544 -13.7811 -13.7811 -13.4317 -13.4317 -13.3696 -13.3696 -1.4824 -1.4824 1.3492 1.3492 4.6374 4.6374 4.7830 4.7830 6.8697 6.8697 8.0849 8.0849 12.0248 12.0248 12.2198 12.2198 12.3946 12.3946 k = 0.4000 0.2309 0.4795 ( 2176 PWs) bands (ev): -32.4543 -32.4543 -13.7815 -13.7815 -13.4322 -13.4322 -13.3703 -13.3703 -1.4233 -1.4233 1.2448 1.2448 4.6154 4.6154 4.8660 4.8660 6.7721 6.7721 8.0771 8.0771 12.0992 12.0992 12.1948 12.1948 12.5021 12.5021 k = 0.4111 0.2374 0.4795 ( 2182 PWs) bands (ev): -32.4542 -32.4542 -13.7819 -13.7819 -13.4326 -13.4326 -13.3710 -13.3710 -1.3660 -1.3660 1.1468 1.1468 4.5957 4.5957 4.9489 4.9489 6.6763 6.6763 8.0700 8.0700 12.1698 12.1698 12.1746 12.1746 12.6014 12.6014 k = 0.4222 0.2438 0.4795 ( 2182 PWs) bands (ev): -32.4541 -32.4541 -13.7823 -13.7823 -13.4330 -13.4330 -13.3715 -13.3715 -1.3111 -1.3111 1.0560 1.0560 4.5783 4.5783 5.0311 5.0311 6.5830 6.5830 8.0637 8.0637 12.1459 12.1459 12.2508 12.2508 12.6916 12.6916 k = 0.4333 0.2502 0.4795 ( 2186 PWs) bands (ev): -32.4540 -32.4540 -13.7826 -13.7826 -13.4334 -13.4334 -13.3720 -13.3720 -1.2597 -1.2597 0.9734 0.9734 4.5632 4.5632 5.1118 5.1118 6.4928 6.4928 8.0583 8.0583 12.1237 12.1237 12.3275 12.3275 12.7717 12.7717 k = 0.4444 0.2566 0.4795 ( 2194 PWs) bands (ev): -32.4539 -32.4539 -13.7829 -13.7829 -13.4337 -13.4337 -13.3725 -13.3725 -1.2128 -1.2128 0.9002 0.9002 4.5503 4.5503 5.1899 5.1899 6.4068 6.4068 8.0536 8.0536 12.1038 12.1038 12.4040 12.4040 12.8410 12.8410 k = 0.4556 0.2630 0.4795 ( 2194 PWs) bands (ev): -32.4539 -32.4539 -13.7831 -13.7831 -13.4340 -13.4340 -13.3728 -13.3728 -1.1718 -1.1718 0.8375 0.8375 4.5398 4.5398 5.2634 5.2634 6.3270 6.3270 8.0498 8.0498 12.0868 12.0868 12.4797 12.4797 12.8987 12.8987 k = 0.4667 0.2694 0.4795 ( 2194 PWs) bands (ev): -32.4538 -32.4538 -13.7833 -13.7833 -13.4341 -13.4341 -13.3731 -13.3731 -1.1379 -1.1379 0.7869 0.7869 4.5317 4.5317 5.3294 5.3294 6.2560 6.2560 8.0469 8.0469 12.0732 12.0732 12.5525 12.5525 12.9441 12.9441 k = 0.4778 0.2758 0.4795 ( 2194 PWs) bands (ev): -32.4538 -32.4538 -13.7834 -13.7834 -13.4343 -13.4343 -13.3733 -13.3733 -1.1125 -1.1125 0.7495 0.7495 4.5258 4.5258 5.3838 5.3838 6.1982 6.1982 8.0448 8.0448 12.0633 12.0633 12.6186 12.6186 12.9769 12.9769 k = 0.4889 0.2823 0.4795 ( 2194 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4344 -13.4344 -13.3734 -13.3734 -1.0968 -1.0968 0.7265 0.7265 4.5223 4.5223 5.4205 5.4205 6.1594 6.1594 8.0435 8.0435 12.0572 12.0572 12.6695 12.6695 12.9966 12.9967 k = 0.5000 0.2887 0.4795 ( 2192 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4344 -13.4344 -13.3734 -13.3734 -1.0915 -1.0915 0.7188 0.7188 4.5212 4.5212 5.4337 5.4337 6.1455 6.1455 8.0431 8.0431 12.0551 12.0551 12.6899 12.6899 13.0031 13.0032 k = 0.5000 0.2887 0.4795 ( 2192 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4344 -13.4344 -13.3734 -13.3734 -1.0915 -1.0915 0.7188 0.7188 4.5212 4.5212 5.4337 5.4337 6.1455 6.1455 8.0431 8.0431 12.0551 12.0551 12.6899 12.6899 13.0031 13.0034 k = 0.4936 0.2998 0.4795 ( 2192 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4344 -13.4344 -13.3735 -13.3735 -1.0901 -1.0901 0.7179 0.7179 4.5148 4.5148 5.4345 5.4345 6.1462 6.1462 8.0535 8.0535 12.0428 12.0428 12.6903 12.6903 13.0026 13.0028 k = 0.4872 0.3109 0.4795 ( 2192 PWs) bands (ev): -32.4537 -32.4537 -13.7835 -13.7835 -13.4343 -13.4343 -13.3736 -13.3736 -1.0859 -1.0859 0.7151 0.7151 4.4959 4.4959 5.4371 5.4371 6.1482 6.1482 8.0847 8.0847 12.0068 12.0068 12.6917 12.6917 13.0009 13.0010 k = 0.4808 0.3220 0.4795 ( 2188 PWs) bands (ev): -32.4537 -32.4537 -13.7835 -13.7835 -13.4342 -13.4342 -13.3739 -13.3739 -1.0789 -1.0789 0.7105 0.7105 4.4652 4.4652 5.4413 5.4413 6.1514 6.1514 8.1357 8.1357 11.9500 11.9500 12.6941 12.6941 12.9982 12.9983 k = 0.4744 0.3331 0.4795 ( 2184 PWs) bands (ev): -32.4537 -32.4537 -13.7835 -13.7835 -13.4340 -13.4340 -13.3742 -13.3742 -1.0692 -1.0692 0.7039 0.7039 4.4241 4.4241 5.4472 5.4472 6.1558 6.1558 8.2054 8.2054 11.8762 11.8762 12.6977 12.6977 12.9944 12.9944 k = 0.4679 0.3442 0.4795 ( 2180 PWs) bands (ev): -32.4537 -32.4537 -13.7835 -13.7835 -13.4337 -13.4337 -13.3747 -13.3747 -1.0567 -1.0567 0.6953 0.6953 4.3740 4.3740 5.4548 5.4548 6.1614 6.1614 8.2924 8.2924 11.7893 11.7893 12.7026 12.7026 12.9894 12.9895 k = 0.4615 0.3553 0.4795 ( 2180 PWs) bands (ev): -32.4537 -32.4537 -13.7835 -13.7835 -13.4335 -13.4335 -13.3753 -13.3753 -1.0414 -1.0414 0.6845 0.6845 4.3166 4.3166 5.4642 5.4642 6.1678 6.1678 8.3951 8.3951 11.6928 11.6928 12.7088 12.7088 12.9834 12.9835 k = 0.4551 0.3664 0.4795 ( 2184 PWs) bands (ev): -32.4536 -32.4536 -13.7835 -13.7835 -13.4332 -13.4332 -13.3760 -13.3760 -1.0233 -1.0233 0.6715 0.6715 4.2535 4.2535 5.4752 5.4752 6.1750 6.1750 8.5118 8.5118 11.5895 11.5895 12.7161 12.7161 12.9764 12.9764 k = 0.4487 0.3775 0.4795 ( 2188 PWs) bands (ev): -32.4536 -32.4536 -13.7836 -13.7836 -13.4328 -13.4328 -13.3767 -13.3767 -1.0024 -1.0024 0.6561 0.6561 4.1863 4.1863 5.4880 5.4880 6.1828 6.1828 8.6411 8.6411 11.4820 11.4820 12.7247 12.7247 12.9684 12.9685 k = 0.4423 0.3886 0.4795 ( 2188 PWs) bands (ev): -32.4536 -32.4536 -13.7836 -13.7836 -13.4325 -13.4325 -13.3775 -13.3775 -0.9788 -0.9788 0.6382 0.6382 4.1166 4.1166 5.5024 5.5024 6.1909 6.1909 8.7815 8.7815 11.3722 11.3722 12.7343 12.7343 12.9594 12.9595 k = 0.4359 0.3997 0.4795 ( 2196 PWs) bands (ev): -32.4536 -32.4536 -13.7837 -13.7837 -13.4321 -13.4321 -13.3784 -13.3784 -0.9524 -0.9524 0.6175 0.6175 4.0458 4.0458 5.5186 5.5186 6.1991 6.1991 8.9316 8.9316 11.2619 11.2619 12.7450 12.7450 12.9495 12.9495 k = 0.4295 0.4108 0.4795 ( 2190 PWs) bands (ev): -32.4535 -32.4535 -13.7837 -13.7837 -13.4316 -13.4316 -13.3793 -13.3793 -0.9232 -0.9232 0.5940 0.5940 3.9751 3.9751 5.5365 5.5365 6.2070 6.2070 9.0903 9.0903 11.1523 11.1523 12.7567 12.7567 12.9386 12.9387 k = 0.4231 0.4219 0.4795 ( 2190 PWs) bands (ev): -32.4535 -32.4535 -13.7837 -13.7837 -13.4312 -13.4312 -13.3803 -13.3803 -0.8912 -0.8912 0.5674 0.5674 3.9056 3.9056 5.5561 5.5561 6.2143 6.2143 9.2565 9.2565 11.0446 11.0446 12.7692 12.7692 12.9266 12.9272 k = 0.4167 0.4330 0.4795 ( 2194 PWs) bands (ev): -32.4534 -32.4534 -13.7838 -13.7838 -13.4307 -13.4307 -13.3813 -13.3813 -0.8565 -0.8565 0.5377 0.5377 3.8383 3.8383 5.5775 5.5775 6.2205 6.2205 9.4293 9.4293 10.9400 10.9400 12.7824 12.7824 12.8930 12.8931 k = 0.4103 0.4441 0.4795 ( 2190 PWs) bands (ev): -32.4534 -32.4534 -13.7838 -13.7838 -13.4302 -13.4302 -13.3823 -13.3823 -0.8190 -0.8190 0.5046 0.5046 3.7739 3.7739 5.6006 5.6006 6.2254 6.2254 9.6076 9.6076 10.8394 10.8394 12.7961 12.7961 12.8420 12.8420 k = 0.4038 0.4552 0.4795 ( 2182 PWs) bands (ev): -32.4533 -32.4533 -13.7838 -13.7838 -13.4297 -13.4297 -13.3833 -13.3833 -0.7788 -0.7788 0.4680 0.4680 3.7132 3.7132 5.6255 5.6255 6.2284 6.2284 9.7907 9.7907 10.7437 10.7437 12.7817 12.7817 12.8115 12.8116 k = 0.3974 0.4663 0.4795 ( 2186 PWs) bands (ev): -32.4533 -32.4533 -13.7839 -13.7839 -13.4292 -13.4292 -13.3843 -13.3843 -0.7357 -0.7357 0.4280 0.4280 3.6567 3.6567 5.6521 5.6521 6.2292 6.2292 9.9776 9.9776 10.6536 10.6536 12.7148 12.7148 12.8257 12.8258 k = 0.3910 0.4774 0.4795 ( 2190 PWs) bands (ev): -32.4533 -32.4533 -13.7840 -13.7840 -13.4287 -13.4287 -13.3853 -13.3853 -0.6900 -0.6900 0.3843 0.3843 3.6050 3.6050 5.6806 5.6806 6.2271 6.2271 10.1676 10.1676 10.5699 10.5699 12.6397 12.6397 12.8402 12.8425 k = 0.3846 0.4885 0.4795 ( 2194 PWs) bands (ev): -32.4532 -32.4532 -13.7840 -13.7840 -13.4283 -13.4283 -13.3863 -13.3863 -0.6415 -0.6415 0.3371 0.3371 3.5584 3.5584 5.7108 5.7108 6.2218 6.2218 10.3596 10.3596 10.4934 10.4934 12.5574 12.5574 12.8367 12.8368 k = 0.3782 0.4996 0.4795 ( 2194 PWs) bands (ev): -32.4532 -32.4532 -13.7841 -13.7841 -13.4278 -13.4278 -13.3872 -13.3872 -0.5902 -0.5902 0.2864 0.2864 3.5171 3.5171 5.7427 5.7427 6.2128 6.2128 10.4244 10.4244 10.5526 10.5526 12.4687 12.4687 12.8184 12.8184 k = 0.3718 0.5107 0.4795 ( 2198 PWs) bands (ev): -32.4532 -32.4532 -13.7842 -13.7842 -13.4274 -13.4274 -13.3880 -13.3880 -0.5362 -0.5362 0.2322 0.2322 3.4814 3.4814 5.7765 5.7765 6.1997 6.1997 10.3638 10.3638 10.7451 10.7451 12.3745 12.3745 12.7985 12.7985 k = 0.3654 0.5218 0.4795 ( 2198 PWs) bands (ev): -32.4531 -32.4531 -13.7842 -13.7842 -13.4271 -13.4271 -13.3887 -13.3887 -0.4795 -0.4795 0.1747 0.1747 3.4514 3.4514 5.8122 5.8122 6.1821 6.1821 10.3119 10.3119 10.9357 10.9357 12.2758 12.2758 12.7775 12.7775 k = 0.3590 0.5329 0.4795 ( 2194 PWs) bands (ev): -32.4531 -32.4531 -13.7842 -13.7842 -13.4268 -13.4268 -13.3892 -13.3892 -0.4200 -0.4200 0.1141 0.1141 3.4270 3.4270 5.8496 5.8496 6.1596 6.1596 10.2692 10.2692 11.1219 11.1219 12.1735 12.1735 12.7556 12.7556 k = 0.3526 0.5440 0.4795 ( 2194 PWs) bands (ev): -32.4531 -32.4531 -13.7843 -13.7843 -13.4266 -13.4266 -13.3897 -13.3897 -0.3578 -0.3578 0.0506 0.0506 3.4082 3.4082 5.8888 5.8888 6.1322 6.1322 10.2358 10.2358 11.3008 11.3008 12.0684 12.0684 12.7339 12.7339 k = 0.3462 0.5551 0.4795 ( 2186 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4264 -13.4264 -13.3900 -13.3900 -0.2929 -0.2929 -0.0156 -0.0156 3.3950 3.3950 5.9299 5.9299 6.0995 6.0995 10.2120 10.2120 11.4683 11.4683 11.9612 11.9612 12.7139 12.7139 k = 0.3397 0.5662 0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4263 -13.4263 -13.3903 -13.3903 -0.2253 -0.2253 -0.0841 -0.0841 3.3872 3.3872 5.9727 5.9727 6.0617 6.0617 10.1978 10.1978 11.6183 11.6183 11.8527 11.8527 12.6986 12.6986 k = 0.3333 0.5774 0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4262 -13.4262 -13.3903 -13.3903 -0.1574 -0.1574 -0.1524 -0.1524 3.3846 3.3846 6.0115 6.0115 6.0245 6.0245 10.1930 10.1930 11.7399 11.7399 11.7467 11.7467 12.6923 12.6923 k = 0.3333 0.5774 0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4262 -13.4262 -13.3903 -13.3903 -0.1574 -0.1574 -0.1524 -0.1524 3.3846 3.3846 6.0115 6.0115 6.0245 6.0245 10.1930 10.1930 11.7399 11.7399 11.7467 11.7467 12.6923 12.6923 k = 0.3269 0.5662 0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4263 -13.4263 -13.3903 -13.3903 -0.2275 -0.2275 -0.0818 -0.0818 3.3871 3.3871 5.9692 5.9692 6.0652 6.0652 10.1977 10.1977 11.6335 11.6335 11.8350 11.8350 12.7001 12.7001 k = 0.3205 0.5551 0.4795 ( 2190 PWs) bands (ev): -32.4531 -32.4531 -13.7843 -13.7843 -13.4264 -13.4264 -13.3900 -13.3900 -0.3016 -0.3016 -0.0061 -0.0061 3.3945 3.3945 5.9162 5.9162 6.1137 6.1137 10.2113 10.2113 11.5238 11.5238 11.8873 11.8873 12.7245 12.7245 k = 0.3141 0.5440 0.4795 ( 2190 PWs) bands (ev): -32.4531 -32.4531 -13.7842 -13.7842 -13.4265 -13.4265 -13.3897 -13.3897 -0.3770 -0.3770 0.0723 0.0723 3.4065 3.4065 5.8584 5.8584 6.1642 6.1642 10.2336 10.2336 11.4145 11.4145 11.9010 11.9010 12.7627 12.7627 k = 0.3077 0.5329 0.4795 ( 2190 PWs) bands (ev): -32.4531 -32.4531 -13.7842 -13.7842 -13.4267 -13.4267 -13.3892 -13.3892 -0.4534 -0.4534 0.1534 0.1534 3.4229 3.4229 5.7964 5.7964 6.2167 6.2167 10.2640 10.2640 11.3058 11.3058 11.8827 11.8827 12.8078 12.8078 k = 0.3013 0.5218 0.4795 ( 2198 PWs) bands (ev): -32.4531 -32.4531 -13.7841 -13.7841 -13.4269 -13.4269 -13.3887 -13.3887 -0.5306 -0.5306 0.2372 0.2372 3.4436 3.4436 5.7303 5.7303 6.2711 6.2711 10.3021 10.3021 11.1979 11.1979 11.8408 11.8408 12.8526 12.8528 k = 0.2949 0.5107 0.4795 ( 2202 PWs) bands (ev): -32.4532 -32.4532 -13.7840 -13.7840 -13.4271 -13.4271 -13.3880 -13.3880 -0.6082 -0.6082 0.3236 0.3236 3.4683 3.4683 5.6608 5.6608 6.3275 6.3275 10.3471 10.3471 11.0911 11.0911 11.7826 11.7826 12.8360 12.8365 k = 0.2885 0.4996 0.4795 ( 2202 PWs) bands (ev): -32.4532 -32.4532 -13.7839 -13.7839 -13.4274 -13.4274 -13.3872 -13.3872 -0.6861 -0.6861 0.4127 0.4127 3.4969 3.4969 5.5883 5.5883 6.3858 6.3858 10.3984 10.3984 10.9855 10.9855 11.7133 11.7133 12.8016 12.8016 k = 0.2821 0.4885 0.4795 ( 2194 PWs) bands (ev): -32.4533 -32.4533 -13.7837 -13.7837 -13.4275 -13.4275 -13.3863 -13.3863 -0.7641 -0.7641 0.5045 0.5045 3.5291 3.5291 5.5130 5.5130 6.4461 6.4461 10.4553 10.4553 10.8814 10.8814 11.6362 11.6362 12.7648 12.7648 k = 0.2756 0.4774 0.4795 ( 2182 PWs) bands (ev): -32.4534 -32.4534 -13.7834 -13.7834 -13.4277 -13.4277 -13.3853 -13.3853 -0.8418 -0.8418 0.5988 0.5988 3.5648 3.5648 5.4356 5.4356 6.5085 6.5085 10.5169 10.5169 10.7787 10.7787 11.5539 11.5539 12.7263 12.7263 k = 0.2692 0.4663 0.4795 ( 2182 PWs) bands (ev): -32.4534 -32.4534 -13.7832 -13.7832 -13.4279 -13.4279 -13.3842 -13.3842 -0.9192 -0.9192 0.6958 0.6958 3.6037 3.6037 5.3562 5.3562 6.5728 6.5728 10.5825 10.5825 10.6777 10.6777 11.4680 11.4680 12.6868 12.6868 k = 0.2628 0.4552 0.4795 ( 2178 PWs) bands (ev): -32.4535 -32.4535 -13.7830 -13.7830 -13.4280 -13.4280 -13.3831 -13.3831 -0.9961 -0.9961 0.7954 0.7954 3.6458 3.6458 5.2754 5.2754 6.6391 6.6391 10.5784 10.5784 10.6511 10.6511 11.3795 11.3795 12.6471 12.6471 k = 0.2564 0.4441 0.4795 ( 2178 PWs) bands (ev): -32.4536 -32.4536 -13.7827 -13.7827 -13.4282 -13.4282 -13.3819 -13.3819 -1.0723 -1.0723 0.8976 0.8976 3.6908 3.6908 5.1935 5.1935 6.7074 6.7074 10.4809 10.4809 10.7216 10.7216 11.2895 11.2895 12.6079 12.6079 k = 0.2500 0.4330 0.4795 ( 2186 PWs) bands (ev): -32.4537 -32.4537 -13.7824 -13.7824 -13.4283 -13.4283 -13.3807 -13.3807 -1.1477 -1.1477 1.0024 1.0024 3.7387 3.7387 5.1109 5.1109 6.7778 6.7778 10.3852 10.3852 10.7931 10.7931 11.1985 11.1985 12.5696 12.5696 k = 0.2436 0.4219 0.4795 ( 2182 PWs) bands (ev): -32.4539 -32.4539 -13.7821 -13.7821 -13.4283 -13.4283 -13.3794 -13.3794 -1.2221 -1.2221 1.1098 1.1098 3.7893 3.7893 5.0277 5.0277 6.8502 6.8502 10.2915 10.2915 10.8641 10.8641 11.1070 11.1070 12.5330 12.5330 k = 0.2372 0.4108 0.4795 ( 2174 PWs) bands (ev): -32.4540 -32.4540 -13.7817 -13.7817 -13.4283 -13.4283 -13.3781 -13.3781 -1.2954 -1.2954 1.2197 1.2197 3.8424 3.8424 4.9444 4.9444 6.9246 6.9246 10.1998 10.1998 10.9333 10.9333 11.0154 11.0154 12.4987 12.4987 k = 0.2308 0.3997 0.4795 ( 2172 PWs) bands (ev): -32.4541 -32.4541 -13.7813 -13.7813 -13.4282 -13.4282 -13.3767 -13.3767 -1.3675 -1.3675 1.3321 1.3321 3.8980 3.8980 4.8612 4.8612 7.0011 7.0011 10.1102 10.1102 10.9236 10.9236 10.9995 10.9995 12.4673 12.4673 k = 0.2244 0.3886 0.4795 ( 2170 PWs) bands (ev): -32.4543 -32.4543 -13.7809 -13.7809 -13.4281 -13.4281 -13.3753 -13.3753 -1.4383 -1.4383 1.4471 1.4471 3.9558 3.9558 4.7782 4.7782 7.0796 7.0796 10.0227 10.0227 10.8326 10.8326 11.0605 11.0605 12.4395 12.4395 k = 0.2179 0.3775 0.4795 ( 2174 PWs) bands (ev): -32.4544 -32.4544 -13.7804 -13.7804 -13.4280 -13.4280 -13.3739 -13.3739 -1.5077 -1.5077 1.5646 1.5646 4.0159 4.0159 4.6959 4.6959 7.1602 7.1602 9.9372 9.9372 10.7421 10.7421 11.1150 11.1150 12.4158 12.4158 k = 0.2115 0.3664 0.4795 ( 2174 PWs) bands (ev): -32.4546 -32.4546 -13.7800 -13.7800 -13.4278 -13.4278 -13.3724 -13.3724 -1.5757 -1.5757 1.6845 1.6845 4.0780 4.0780 4.6143 4.6143 7.2428 7.2428 9.8540 9.8540 10.6522 10.6522 11.1614 11.1614 12.3964 12.3964 k = 0.2051 0.3553 0.4795 ( 2174 PWs) bands (ev): -32.4548 -32.4548 -13.7795 -13.7795 -13.4276 -13.4276 -13.3709 -13.3709 -1.6421 -1.6421 1.8069 1.8069 4.1421 4.1421 4.5336 4.5336 7.3275 7.3275 9.7730 9.7730 10.5631 10.5631 11.1986 11.1986 12.3813 12.3813 k = 0.1987 0.3442 0.4795 ( 2178 PWs) bands (ev): -32.4549 -32.4549 -13.7790 -13.7790 -13.4274 -13.4274 -13.3694 -13.3694 -1.7069 -1.7069 1.9318 1.9318 4.2080 4.2080 4.4541 4.4541 7.4143 7.4143 9.6942 9.6942 10.4749 10.4749 11.2256 11.2256 12.3700 12.3700 k = 0.1923 0.3331 0.4795 ( 2182 PWs) bands (ev): -32.4551 -32.4551 -13.7786 -13.7786 -13.4271 -13.4271 -13.3678 -13.3678 -1.7701 -1.7701 2.0590 2.0590 4.2756 4.2756 4.3758 4.3758 7.5030 7.5030 9.6177 9.6177 10.3877 10.3877 11.2423 11.2423 12.3618 12.3618 k = 0.1859 0.3220 0.4795 ( 2186 PWs) bands (ev): -32.4553 -32.4553 -13.7781 -13.7781 -13.4268 -13.4268 -13.3662 -13.3662 -1.8315 -1.8315 2.1887 2.1887 4.2989 4.2989 4.3449 4.3449 7.5939 7.5939 9.5435 9.5435 10.3014 10.3014 11.2491 11.2491 12.3555 12.3555 k = 0.1795 0.3109 0.4795 ( 2188 PWs) bands (ev): -32.4555 -32.4555 -13.7776 -13.7776 -13.4264 -13.4264 -13.3646 -13.3646 -1.8911 -1.8911 2.3206 2.3206 4.2237 4.2237 4.4155 4.4155 7.6867 7.6867 9.4716 9.4716 10.2162 10.2162 11.2467 11.2467 12.3499 12.3499 k = 0.1731 0.2998 0.4795 ( 2188 PWs) bands (ev): -32.4557 -32.4557 -13.7771 -13.7771 -13.4260 -13.4260 -13.3630 -13.3630 -1.9489 -1.9489 2.4549 2.4549 4.1501 4.1501 4.4876 4.4876 7.7817 7.7817 9.4020 9.4020 10.1320 10.1320 11.2365 11.2365 12.3440 12.3440 k = 0.1667 0.2887 0.4795 ( 2188 PWs) bands (ev): -32.4559 -32.4559 -13.7766 -13.7766 -13.4256 -13.4256 -13.3613 -13.3613 -2.0049 -2.0049 2.5915 2.5915 4.0783 4.0783 4.5609 4.5609 7.8786 7.8786 9.3348 9.3348 10.0489 10.0489 11.2196 11.2196 12.3371 12.3371 k = 0.1603 0.2776 0.4795 ( 2194 PWs) bands (ev): -32.4561 -32.4561 -13.7761 -13.7761 -13.4252 -13.4252 -13.3597 -13.3597 -2.0590 -2.0590 2.7303 2.7303 4.0085 4.0085 4.6353 4.6353 7.9775 7.9775 9.2700 9.2700 9.9670 9.9670 11.1974 11.1974 12.3286 12.3286 k = 0.1538 0.2665 0.4795 ( 2194 PWs) bands (ev): -32.4563 -32.4563 -13.7756 -13.7756 -13.4247 -13.4247 -13.3580 -13.3580 -2.1111 -2.1111 2.8713 2.8713 3.9406 3.9406 4.7106 4.7106 8.0784 8.0784 9.2076 9.2076 9.8861 9.8861 11.1710 11.1710 12.3183 12.3184 k = 0.1474 0.2554 0.4795 ( 2194 PWs) bands (ev): -32.4565 -32.4565 -13.7751 -13.7751 -13.4242 -13.4242 -13.3563 -13.3563 -2.1613 -2.1613 3.0144 3.0144 3.8749 3.8749 4.7867 4.7867 8.1812 8.1812 9.1476 9.1476 9.8064 9.8064 11.1415 11.1415 12.3055 12.3056 k = 0.1410 0.2443 0.4795 ( 2194 PWs) bands (ev): -32.4567 -32.4567 -13.7746 -13.7746 -13.4238 -13.4238 -13.3546 -13.3546 -2.2094 -2.2094 3.1596 3.1596 3.8113 3.8113 4.8635 4.8635 8.2860 8.2860 9.0899 9.0899 9.7279 9.7279 11.1097 11.1097 12.1177 12.1177 k = 0.1346 0.2332 0.4795 ( 2190 PWs) bands (ev): -32.4569 -32.4569 -13.7741 -13.7741 -13.4233 -13.4233 -13.3529 -13.3529 -2.2556 -2.2556 3.3067 3.3067 3.7501 3.7501 4.9407 4.9407 8.3927 8.3927 9.0347 9.0347 9.6506 9.6506 11.0764 11.0764 11.9139 11.9139 k = 0.1282 0.2221 0.4795 ( 2188 PWs) bands (ev): -32.4571 -32.4571 -13.7737 -13.7737 -13.4228 -13.4228 -13.3512 -13.3512 -2.2997 -2.2997 3.4558 3.4558 3.6912 3.6912 5.0182 5.0182 8.5012 8.5012 8.9819 8.9819 9.5746 9.5746 11.0423 11.0423 11.7070 11.7070 k = 0.1218 0.2110 0.4795 ( 2192 PWs) bands (ev): -32.4573 -32.4573 -13.7733 -13.7733 -13.4223 -13.4223 -13.3496 -13.3496 -2.3418 -2.3418 3.6065 3.6065 3.6349 3.6349 5.0958 5.0958 8.6115 8.6115 8.9316 8.9316 9.4998 9.4998 11.0077 11.0077 11.4980 11.4980 k = 0.1154 0.1999 0.4795 ( 2204 PWs) bands (ev): -32.4575 -32.4575 -13.7729 -13.7729 -13.4219 -13.4219 -13.3480 -13.3480 -2.3818 -2.3818 3.5808 3.5808 3.7592 3.7592 5.1732 5.1732 8.7236 8.7236 8.8836 8.8836 9.4263 9.4263 10.9731 10.9731 11.2877 11.2877 k = 0.1090 0.1887 0.4795 ( 2204 PWs) bands (ev): -32.4577 -32.4577 -13.7725 -13.7725 -13.4214 -13.4214 -13.3464 -13.3464 -2.4197 -2.4197 3.5294 3.5294 3.9132 3.9132 5.2502 5.2502 8.8363 8.8363 8.8391 8.8391 9.3544 9.3544 10.9390 10.9390 11.0769 11.0769 k = 0.1026 0.1776 0.4795 ( 2208 PWs) bands (ev): -32.4579 -32.4579 -13.7722 -13.7722 -13.4210 -13.4210 -13.3448 -13.3448 -2.4556 -2.4556 3.4806 3.4806 4.0686 4.0686 5.3265 5.3265 8.7949 8.7949 8.9526 8.9526 9.2839 9.2839 10.8665 10.8665 10.9057 10.9057 k = 0.0962 0.1665 0.4795 ( 2212 PWs) bands (ev): -32.4581 -32.4581 -13.7718 -13.7718 -13.4206 -13.4206 -13.3433 -13.3433 -2.4893 -2.4893 3.4345 3.4345 4.2252 4.2252 5.4018 5.4018 8.7541 8.7541 9.0693 9.0693 9.2152 9.2152 10.6570 10.6570 10.8733 10.8733 k = 0.0897 0.1554 0.4795 ( 2220 PWs) bands (ev): -32.4583 -32.4583 -13.7716 -13.7716 -13.4202 -13.4202 -13.3418 -13.3418 -2.5208 -2.5208 3.3912 3.3912 4.3827 4.3827 5.4759 5.4759 8.7156 8.7156 9.1472 9.1472 9.1886 9.1886 10.4492 10.4492 10.8422 10.8422 k = 0.0833 0.1443 0.4795 ( 2220 PWs) bands (ev): -32.4584 -32.4584 -13.7713 -13.7713 -13.4198 -13.4198 -13.3404 -13.3404 -2.5503 -2.5503 3.3506 3.3506 4.5408 4.5408 5.5483 5.5483 8.6794 8.6794 9.0829 9.0829 9.3073 9.3073 10.2436 10.2436 10.8126 10.8126 k = 0.0769 0.1332 0.4795 ( 2212 PWs) bands (ev): -32.4586 -32.4586 -13.7710 -13.7710 -13.4194 -13.4194 -13.3390 -13.3390 -2.5775 -2.5775 3.3129 3.3129 4.6991 4.6991 5.6187 5.6187 8.6453 8.6453 9.0203 9.0203 9.4278 9.4278 10.0412 10.0412 10.7846 10.7846 k = 0.0705 0.1221 0.4795 ( 2220 PWs) bands (ev): -32.4587 -32.4587 -13.7707 -13.7707 -13.4191 -13.4191 -13.3377 -13.3377 -2.6027 -2.6027 3.2780 3.2780 4.8571 4.8571 5.6866 5.6866 8.6132 8.6132 8.9601 8.9601 9.5490 9.5490 9.8427 9.8427 10.7583 10.7583 k = 0.0641 0.1110 0.4795 ( 2220 PWs) bands (ev): -32.4589 -32.4589 -13.7705 -13.7705 -13.4187 -13.4187 -13.3365 -13.3365 -2.6256 -2.6256 3.2460 3.2460 5.0141 5.0141 5.7515 5.7515 8.5829 8.5829 8.9028 8.9028 9.6479 9.6479 9.6721 9.6721 10.7339 10.7339 k = 0.0577 0.0999 0.4795 ( 2212 PWs) bands (ev): -32.4590 -32.4590 -13.7703 -13.7703 -13.4184 -13.4184 -13.3353 -13.3353 -2.6464 -2.6464 3.2170 3.2170 5.1693 5.1693 5.8130 5.8130 8.5540 8.5540 8.8488 8.8488 9.4619 9.4619 9.7928 9.7928 10.7115 10.7115 k = 0.0513 0.0888 0.4795 ( 2216 PWs) bands (ev): -32.4591 -32.4591 -13.7701 -13.7701 -13.4181 -13.4181 -13.3343 -13.3343 -2.6650 -2.6650 3.1910 3.1910 5.3216 5.3216 5.8705 5.8705 8.5258 8.5258 8.7984 8.7984 9.2832 9.2832 9.9140 9.9140 10.6913 10.6913 k = 0.0449 0.0777 0.4795 ( 2212 PWs) bands (ev): -32.4592 -32.4592 -13.7699 -13.7699 -13.4179 -13.4179 -13.3334 -13.3334 -2.6815 -2.6815 3.1679 3.1679 5.4694 5.4694 5.9233 5.9233 8.4972 8.4972 8.7521 8.7521 9.1154 9.1154 10.0339 10.0339 10.6732 10.6732 k = 0.0385 0.0666 0.4795 ( 2208 PWs) bands (ev): -32.4593 -32.4593 -13.7698 -13.7698 -13.4177 -13.4177 -13.3325 -13.3325 -2.6957 -2.6957 3.1479 3.1479 5.6107 5.6107 5.9709 5.9709 8.4662 8.4662 8.7104 8.7104 8.9628 8.9628 10.1513 10.1513 10.6575 10.6575 k = 0.0321 0.0555 0.4795 ( 2216 PWs) bands (ev): -32.4593 -32.4593 -13.7697 -13.7697 -13.4175 -13.4175 -13.3319 -13.3319 -2.7078 -2.7078 3.1309 3.1309 5.7428 5.7428 6.0127 6.0127 8.4298 8.4298 8.6739 8.6739 8.8313 8.8313 10.2643 10.2643 10.6440 10.6440 k = 0.0256 0.0444 0.4795 ( 2220 PWs) bands (ev): -32.4594 -32.4594 -13.7696 -13.7696 -13.4174 -13.4174 -13.3313 -13.3313 -2.7177 -2.7177 3.1170 3.1170 5.8618 5.8618 6.0482 6.0482 8.3843 8.3843 8.6429 8.6429 8.7282 8.7282 10.3703 10.3703 10.6329 10.6329 k = 0.0192 0.0333 0.4795 ( 2224 PWs) bands (ev): -32.4595 -32.4595 -13.7696 -13.7696 -13.4173 -13.4173 -13.3309 -13.3309 -2.7254 -2.7254 3.1061 3.1061 5.9631 5.9631 6.0770 6.0770 8.3303 8.3303 8.6178 8.6178 8.6577 8.6577 10.4650 10.4650 10.6243 10.6243 k = 0.0128 0.0222 0.4795 ( 2228 PWs) bands (ev): -32.4595 -32.4595 -13.7696 -13.7696 -13.4172 -13.4172 -13.3306 -13.3306 -2.7309 -2.7309 3.0984 3.0984 6.0401 6.0401 6.0995 6.0995 8.2773 8.2773 8.5984 8.5984 8.6167 8.6167 10.5424 10.5424 10.6182 10.6182 k = 0.0064 0.0111 0.4795 ( 2222 PWs) bands (ev): -32.4595 -32.4595 -13.7695 -13.7695 -13.4172 -13.4172 -13.3303 -13.3303 -2.7342 -2.7342 3.0937 3.0937 6.0846 6.0846 6.1179 6.1179 8.2386 8.2386 8.5849 8.5849 8.5977 8.5977 10.5938 10.5938 10.6151 10.6151 k = 0.0000 0.0000 0.4795 ( 2214 PWs) bands (ev): -32.4595 -32.4595 -13.7695 -13.7695 -13.4171 -13.4171 -13.3302 -13.3302 -2.7353 -2.7353 3.0921 3.0921 6.0967 6.0967 6.1274 6.1274 8.2245 8.2245 8.5799 8.5799 8.5924 8.5924 10.6091 10.6091 10.6171 10.6171 k = 0.5000 0.2887 0.4795 ( 2192 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4344 -13.4344 -13.3734 -13.3734 -1.0915 -1.0915 0.7188 0.7188 4.5212 4.5212 5.4337 5.4337 6.1455 6.1455 8.0431 8.0431 12.0551 12.0551 12.6899 12.6899 13.0031 13.0032 k = 0.5000 0.2887 0.4665 ( 2190 PWs) bands (ev): -32.4538 -32.4538 -13.7835 -13.7835 -13.4343 -13.4343 -13.3734 -13.3734 -1.0916 -1.0916 0.7176 0.7176 4.5215 4.5215 5.4352 5.4352 6.1489 6.1489 8.0404 8.0404 12.0595 12.0595 12.6657 12.6657 13.0294 13.0301 k = 0.5000 0.2887 0.4535 ( 2186 PWs) bands (ev): -32.4538 -32.4538 -13.7834 -13.7834 -13.4342 -13.4342 -13.3734 -13.3734 -1.0918 -1.0918 0.7141 0.7141 4.5224 4.5224 5.4399 5.4399 6.1588 6.1588 8.0325 8.0325 12.0726 12.0726 12.6084 12.6084 13.0405 13.0405 k = 0.5000 0.2887 0.4406 ( 2190 PWs) bands (ev): -32.4538 -32.4538 -13.7833 -13.7833 -13.4341 -13.4341 -13.3735 -13.3735 -1.0923 -1.0923 0.7083 0.7083 4.5239 4.5239 5.4477 5.4477 6.1753 6.1753 8.0195 8.0195 12.0941 12.0941 12.5377 12.5377 13.0358 13.0358 k = 0.5000 0.2887 0.4276 ( 2186 PWs) bands (ev): -32.4538 -32.4538 -13.7831 -13.7831 -13.4338 -13.4338 -13.3735 -13.3735 -1.0929 -1.0929 0.7003 0.7003 4.5261 4.5261 5.4587 5.4587 6.1983 6.1983 8.0018 8.0018 12.1236 12.1236 12.4624 12.4624 13.0291 13.0291 k = 0.5000 0.2887 0.4147 ( 2182 PWs) bands (ev): -32.4538 -32.4538 -13.7828 -13.7828 -13.4335 -13.4335 -13.3735 -13.3735 -1.0937 -1.0937 0.6901 0.6901 4.5288 4.5288 5.4726 5.4726 6.2276 6.2276 7.9796 7.9796 12.1606 12.1606 12.3863 12.3863 13.0206 13.0207 k = 0.5000 0.2887 0.4017 ( 2186 PWs) bands (ev): -32.4539 -32.4539 -13.7826 -13.7826 -13.4331 -13.4331 -13.3736 -13.3736 -1.0947 -1.0947 0.6779 0.6779 4.5322 4.5322 5.4896 5.4896 6.2630 6.2630 7.9535 7.9535 12.2043 12.2043 12.3106 12.3106 13.0105 13.0105 k = 0.5000 0.2887 0.3888 ( 2194 PWs) bands (ev): -32.4539 -32.4539 -13.7824 -13.7824 -13.4327 -13.4327 -13.3737 -13.3737 -1.0959 -1.0959 0.6638 0.6638 4.5360 4.5360 5.5095 5.5095 6.3043 6.3043 7.9240 7.9240 12.2361 12.2361 12.2539 12.2539 12.9988 12.9989 k = 0.5000 0.2887 0.3758 ( 2188 PWs) bands (ev): -32.4540 -32.4540 -13.7820 -13.7820 -13.4322 -13.4322 -13.3738 -13.3738 -1.0971 -1.0971 0.6480 0.6480 4.5404 4.5404 5.5323 5.5323 6.3512 6.3512 7.8917 7.8917 12.1635 12.1635 12.3084 12.3084 12.9858 12.9858 k = 0.5000 0.2887 0.3628 ( 2188 PWs) bands (ev): -32.4540 -32.4540 -13.7816 -13.7816 -13.4317 -13.4317 -13.3739 -13.3739 -1.0986 -1.0986 0.6307 0.6307 4.5453 4.5453 5.5579 5.5579 6.4033 6.4033 7.8573 7.8573 12.0928 12.0928 12.3666 12.3666 12.9715 12.9716 k = 0.5000 0.2887 0.3499 ( 2188 PWs) bands (ev): -32.4541 -32.4541 -13.7812 -13.7812 -13.4311 -13.4311 -13.3740 -13.3740 -1.1001 -1.1001 0.6119 0.6119 4.5507 4.5507 5.5862 5.5862 6.4603 6.4603 7.8215 7.8215 12.0241 12.0241 12.4272 12.4272 12.9561 12.9562 k = 0.5000 0.2887 0.3369 ( 2192 PWs) bands (ev): -32.4541 -32.4541 -13.7808 -13.7808 -13.4304 -13.4304 -13.3741 -13.3741 -1.1018 -1.1018 0.5919 0.5919 4.5565 4.5565 5.6171 5.6171 6.5216 6.5216 7.7851 7.7851 11.9577 11.9577 12.4884 12.4884 12.9396 12.9400 k = 0.5000 0.2887 0.3240 ( 2188 PWs) bands (ev): -32.4542 -32.4542 -13.7804 -13.7804 -13.4297 -13.4297 -13.3741 -13.3741 -1.1036 -1.1036 0.5708 0.5708 4.5627 4.5627 5.6505 5.6505 6.5865 6.5865 7.7491 7.7491 11.8935 11.8935 12.5484 12.5484 12.9218 12.9225 k = 0.5000 0.2887 0.3110 ( 2186 PWs) bands (ev): -32.4543 -32.4543 -13.7799 -13.7799 -13.4290 -13.4290 -13.3742 -13.3742 -1.1055 -1.1055 0.5490 0.5490 4.5692 4.5692 5.6863 5.6863 6.6541 6.6541 7.7145 7.7145 11.8316 11.8316 12.6050 12.6050 12.8911 12.8913 k = 0.5000 0.2887 0.2980 ( 2186 PWs) bands (ev): -32.4543 -32.4543 -13.7794 -13.7794 -13.4283 -13.4283 -13.3743 -13.3743 -1.1074 -1.1074 0.5265 0.5265 4.5760 4.5760 5.7242 5.7242 6.7233 6.7233 7.6826 7.6826 11.7721 11.7721 12.6555 12.6555 12.8470 12.8470 k = 0.5000 0.2887 0.2851 ( 2190 PWs) bands (ev): -32.4544 -32.4544 -13.7790 -13.7790 -13.4275 -13.4275 -13.3744 -13.3744 -1.1094 -1.1094 0.5035 0.5035 4.5831 4.5831 5.7641 5.7641 6.7923 6.7923 7.6554 7.6554 11.7150 11.7150 12.6973 12.6973 12.7971 12.7971 k = 0.5000 0.2887 0.2721 ( 2194 PWs) bands (ev): -32.4545 -32.4545 -13.7785 -13.7785 -13.4268 -13.4268 -13.3745 -13.3745 -1.1115 -1.1115 0.4802 0.4802 4.5904 4.5904 5.8060 5.8060 6.8588 6.8588 7.6352 7.6352 11.6603 11.6603 12.7259 12.7259 12.7437 12.7437 k = 0.5000 0.2887 0.2592 ( 2188 PWs) bands (ev): -32.4546 -32.4546 -13.7780 -13.7780 -13.4260 -13.4260 -13.3745 -13.3745 -1.1136 -1.1136 0.4568 0.4568 4.5978 4.5978 5.8494 5.8494 6.9197 6.9197 7.6254 7.6254 11.6081 11.6081 12.6793 12.6793 12.7469 12.7470 k = 0.5000 0.2887 0.2462 ( 2192 PWs) bands (ev): -32.4546 -32.4546 -13.7775 -13.7775 -13.4252 -13.4252 -13.3745 -13.3745 -1.1157 -1.1157 0.4335 0.4335 4.6054 4.6054 5.8943 5.8943 6.9710 6.9710 7.6297 7.6297 11.5582 11.5582 12.6134 12.6134 12.7500 12.7500 k = 0.5000 0.2887 0.2333 ( 2184 PWs) bands (ev): -32.4547 -32.4547 -13.7770 -13.7770 -13.4244 -13.4244 -13.3745 -13.3745 -1.1178 -1.1178 0.4104 0.4104 4.6130 4.6130 5.9403 5.9403 7.0090 7.0090 7.6521 7.6521 11.5109 11.5109 12.5427 12.5427 12.7382 12.7382 k = 0.5000 0.2887 0.2203 ( 2188 PWs) bands (ev): -32.4548 -32.4548 -13.7765 -13.7765 -13.4236 -13.4236 -13.3745 -13.3745 -1.1199 -1.1199 0.3877 0.3877 4.6206 4.6206 5.9872 5.9872 7.0316 7.0316 7.6943 7.6943 11.4661 11.4661 12.4681 12.4681 12.7107 12.7107 k = 0.5000 0.2887 0.2073 ( 2190 PWs) bands (ev): -32.4549 -32.4549 -13.7760 -13.7760 -13.4229 -13.4229 -13.3744 -13.3744 -1.1219 -1.1219 0.3655 0.3655 4.6281 4.6281 6.0348 6.0348 7.0398 7.0398 7.7555 7.7555 11.4237 11.4237 12.3903 12.3903 12.6668 12.6669 k = 0.5000 0.2887 0.1944 ( 2188 PWs) bands (ev): -32.4549 -32.4549 -13.7756 -13.7756 -13.4222 -13.4222 -13.3744 -13.3744 -1.1239 -1.1239 0.3440 0.3440 4.6355 4.6355 6.0826 6.0826 7.0364 7.0364 7.8324 7.8324 11.3838 11.3838 12.3104 12.3104 12.6062 12.6062 k = 0.5000 0.2887 0.1814 ( 2188 PWs) bands (ev): -32.4550 -32.4550 -13.7752 -13.7752 -13.4215 -13.4215 -13.3743 -13.3743 -1.1259 -1.1259 0.3233 0.3233 4.6427 4.6427 6.1303 6.1303 7.0250 7.0250 7.9215 7.9215 11.3465 11.3465 12.2292 12.2292 12.5293 12.5293 k = 0.5000 0.2887 0.1685 ( 2192 PWs) bands (ev): -32.4551 -32.4551 -13.7748 -13.7748 -13.4209 -13.4209 -13.3742 -13.3742 -1.1278 -1.1278 0.3035 0.3035 4.6498 4.6498 6.1776 6.1776 7.0086 7.0086 8.0193 8.0193 11.3117 11.3117 12.1477 12.1477 12.4379 12.4379 k = 0.5000 0.2887 0.1555 ( 2188 PWs) bands (ev): -32.4552 -32.4552 -13.7744 -13.7744 -13.4202 -13.4202 -13.3741 -13.3741 -1.1296 -1.1296 0.2847 0.2847 4.6565 4.6565 6.2241 6.2241 6.9894 6.9894 8.1234 8.1234 11.2794 11.2794 12.0671 12.0671 12.3344 12.3344 k = 0.5000 0.2887 0.1425 ( 2190 PWs) bands (ev): -32.4552 -32.4552 -13.7740 -13.7740 -13.4197 -13.4197 -13.3740 -13.3740 -1.1313 -1.1313 0.2671 0.2671 4.6629 4.6629 6.2693 6.2693 6.9689 6.9689 8.2315 8.2315 11.2497 11.2497 11.9883 11.9883 12.2220 12.2220 k = 0.5000 0.2887 0.1296 ( 2190 PWs) bands (ev): -32.4553 -32.4553 -13.7737 -13.7737 -13.4192 -13.4192 -13.3738 -13.3738 -1.1329 -1.1329 0.2507 0.2507 4.6690 4.6690 6.3128 6.3128 6.9483 6.9483 8.3421 8.3421 11.2226 11.2226 11.9124 11.9124 12.1037 12.1037 k = 0.5000 0.2887 0.1166 ( 2190 PWs) bands (ev): -32.4553 -32.4553 -13.7734 -13.7734 -13.4187 -13.4187 -13.3737 -13.3737 -1.1344 -1.1344 0.2356 0.2356 4.6746 4.6746 6.3541 6.3541 6.9283 6.9283 8.4534 8.4534 11.1980 11.1980 11.8402 11.8402 11.9822 11.9822 k = 0.5000 0.2887 0.1037 ( 2188 PWs) bands (ev): -32.4554 -32.4554 -13.7731 -13.7731 -13.4183 -13.4183 -13.3736 -13.3736 -1.1357 -1.1357 0.2219 0.2219 4.6797 4.6797 6.3928 6.3928 6.9095 6.9095 8.5640 8.5640 11.1760 11.1760 11.7728 11.7728 11.8604 11.8604 k = 0.5000 0.2887 0.0907 ( 2188 PWs) bands (ev): -32.4554 -32.4554 -13.7728 -13.7728 -13.4179 -13.4179 -13.3734 -13.3734 -1.1370 -1.1370 0.2096 0.2096 4.6844 4.6844 6.4284 6.4284 6.8922 6.8922 8.6719 8.6719 11.1565 11.1565 11.7105 11.7105 11.7413 11.7413 k = 0.5000 0.2887 0.0778 ( 2188 PWs) bands (ev): -32.4555 -32.4555 -13.7726 -13.7726 -13.4176 -13.4176 -13.3733 -13.3733 -1.1380 -1.1380 0.1989 0.1989 4.6885 4.6885 6.4604 6.4604 6.8768 6.8768 8.7752 8.7752 11.1396 11.1396 11.6252 11.6252 11.6566 11.6566 k = 0.5000 0.2887 0.0648 ( 2188 PWs) bands (ev): -32.4555 -32.4555 -13.7724 -13.7724 -13.4173 -13.4173 -13.3732 -13.3732 -1.1389 -1.1389 0.1897 0.1897 4.6920 4.6920 6.4884 6.4884 6.8634 6.8634 8.8714 8.8714 11.1253 11.1254 11.5191 11.5191 11.6080 11.6080 k = 0.5000 0.2887 0.0518 ( 2188 PWs) bands (ev): -32.4556 -32.4556 -13.7723 -13.7723 -13.4171 -13.4171 -13.3731 -13.3731 -1.1397 -1.1397 0.1822 0.1822 4.6949 4.6949 6.5119 6.5119 6.8523 6.8523 8.9576 8.9576 11.1136 11.1136 11.4240 11.4240 11.5675 11.5675 k = 0.5000 0.2887 0.0389 ( 2186 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4169 -13.4169 -13.3730 -13.3730 -1.1403 -1.1403 0.1762 0.1762 4.6972 4.6972 6.5306 6.5306 6.8435 6.8435 9.0304 9.0304 11.1046 11.1046 11.3439 11.3439 11.5355 11.5355 k = 0.5000 0.2887 0.0259 ( 2190 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4168 -13.4168 -13.3730 -13.3730 -1.1407 -1.1407 0.1720 0.1720 4.6989 4.6989 6.5442 6.5442 6.8372 6.8372 9.0862 9.0862 11.0980 11.0980 11.2828 11.2828 11.5123 11.5123 k = 0.5000 0.2887 0.0130 ( 2198 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4167 -13.4167 -13.3730 -13.3730 -1.1410 -1.1410 0.1694 0.1694 4.6999 4.6999 6.5524 6.5524 6.8334 6.8334 9.1213 9.1213 11.0941 11.0941 11.2444 11.2444 11.4982 11.4982 k = 0.5000 0.2887-0.0000 ( 2206 PWs) bands (ev): -32.4556 -32.4556 -13.7721 -13.7721 -13.4167 -13.4167 -13.3730 -13.3730 -1.1411 -1.1411 0.1686 0.1686 4.7002 4.7002 6.5552 6.5552 6.8321 6.8321 9.1333 9.1333 11.0927 11.0927 11.2313 11.2313 11.4935 11.4935 k = 0.3333 0.5774-0.0000 ( 2196 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4006 -13.4006 -13.3997 -13.3997 -0.2651 -0.2651 -0.2642 -0.2642 2.7401 2.7401 7.4374 7.4374 7.4382 7.4382 10.3796 10.3796 10.3923 10.3923 10.9656 10.9656 13.2116 13.2116 k = 0.3333 0.5774 0.0130 ( 2190 PWs) bands (ev): -32.4549 -32.4549 -13.7737 -13.7737 -13.4005 -13.4005 -13.3997 -13.3997 -0.2649 -0.2649 -0.2640 -0.2640 2.7411 2.7411 7.4332 7.4332 7.4340 7.4340 10.3851 10.3851 10.3979 10.3979 10.9671 10.9671 13.1936 13.1936 k = 0.3333 0.5774 0.0259 ( 2190 PWs) bands (ev): -32.4549 -32.4549 -13.7738 -13.7738 -13.4005 -13.4005 -13.3999 -13.3999 -0.2644 -0.2644 -0.2635 -0.2635 2.7442 2.7442 7.4208 7.4208 7.4217 7.4217 10.4015 10.4015 10.4143 10.4143 10.9716 10.9716 13.1433 13.1433 k = 0.3333 0.5774 0.0389 ( 2193 PWs) bands (ev): -32.4548 -32.4548 -13.7739 -13.7739 -13.4004 -13.4004 -13.4002 -13.4002 -0.2634 -0.2634 -0.2626 -0.2626 2.7493 2.7493 7.4004 7.4004 7.4015 7.4015 10.4283 10.4283 10.4412 10.4412 10.9791 10.9791 13.0691 13.0691 k = 0.3333 0.5774 0.0518 ( 2199 PWs) bands (ev): -32.4548 -32.4548 -13.7740 -13.7740 -13.4006 -13.4006 -13.4003 -13.4003 -0.2621 -0.2621 -0.2613 -0.2613 2.7564 2.7564 7.3727 7.3727 7.3740 7.3740 10.4651 10.4651 10.4781 10.4781 10.9895 10.9895 12.9786 12.9786 k = 0.3333 0.5774 0.0648 ( 2199 PWs) bands (ev): -32.4548 -32.4548 -13.7741 -13.7741 -13.4010 -13.4010 -13.4001 -13.4001 -0.2604 -0.2604 -0.2597 -0.2597 2.7654 2.7654 7.3383 7.3383 7.3398 7.3398 10.5111 10.5111 10.5243 10.5243 11.0029 11.0029 12.8773 12.8773 k = 0.3333 0.5774 0.0778 ( 2193 PWs) bands (ev): -32.4548 -32.4548 -13.7743 -13.7743 -13.4015 -13.4015 -13.3999 -13.3999 -0.2583 -0.2583 -0.2577 -0.2577 2.7764 2.7764 7.2979 7.2979 7.2997 7.2997 10.5655 10.5655 10.5789 10.5789 11.0193 11.0193 12.7685 12.7685 k = 0.3333 0.5774 0.0907 ( 2193 PWs) bands (ev): -32.4547 -32.4547 -13.7745 -13.7745 -13.4022 -13.4022 -13.3997 -13.3997 -0.2559 -0.2559 -0.2555 -0.2555 2.7892 2.7892 7.2524 7.2524 7.2546 7.2546 10.6274 10.6274 10.6410 10.6410 11.0386 11.0386 12.6548 12.6548 k = 0.3333 0.5774 0.1037 ( 2193 PWs) bands (ev): -32.4547 -32.4547 -13.7747 -13.7747 -13.4029 -13.4029 -13.3994 -13.3994 -0.2532 -0.2532 -0.2529 -0.2529 2.8038 2.8038 7.2026 7.2026 7.2051 7.2051 10.6960 10.6960 10.7098 10.7098 11.0607 11.0607 12.5378 12.5378 k = 0.3333 0.5774 0.1166 ( 2187 PWs) bands (ev): -32.4546 -32.4546 -13.7749 -13.7749 -13.4036 -13.4036 -13.3991 -13.3991 -0.2502 -0.2502 -0.2500 -0.2500 2.8202 2.8202 7.1493 7.1493 7.1522 7.1522 10.7703 10.7703 10.7844 10.7844 11.0857 11.0857 12.4186 12.4186 k = 0.3333 0.5774 0.1296 ( 2190 PWs) bands (ev): -32.4546 -32.4546 -13.7752 -13.7752 -13.4045 -13.4045 -13.3988 -13.3988 -0.2468 -0.2468 -0.2468 -0.2468 2.8382 2.8382 7.0931 7.0931 7.0965 7.0965 10.8494 10.8494 10.8638 10.8638 11.1134 11.1134 12.2983 12.2983 k = 0.3333 0.5774 0.1425 ( 2184 PWs) bands (ev): -32.4545 -32.4545 -13.7755 -13.7755 -13.4054 -13.4054 -13.3985 -13.3985 -0.2434 -0.2434 -0.2432 -0.2432 2.8577 2.8577 7.0350 7.0350 7.0387 7.0387 10.9325 10.9325 10.9471 10.9472 11.1438 11.1438 12.1778 12.1778 k = 0.3333 0.5774 0.1555 ( 2184 PWs) bands (ev): -32.4544 -32.4544 -13.7759 -13.7759 -13.4064 -13.4064 -13.3981 -13.3981 -0.2398 -0.2398 -0.2394 -0.2394 2.8787 2.8787 6.9753 6.9753 6.9796 6.9796 11.0187 11.0187 11.0336 11.0336 11.1768 11.1768 12.0579 12.0579 k = 0.3333 0.5774 0.1685 ( 2184 PWs) bands (ev): -32.4544 -32.4544 -13.7762 -13.7762 -13.4074 -13.4074 -13.3977 -13.3977 -0.2359 -0.2359 -0.2353 -0.2353 2.9010 2.9010 6.9149 6.9149 6.9196 6.9196 11.1071 11.1071 11.1224 11.1224 11.2120 11.2120 11.9392 11.9392 k = 0.3333 0.5774 0.1814 ( 2184 PWs) bands (ev): -32.4543 -32.4543 -13.7766 -13.7766 -13.4084 -13.4084 -13.3973 -13.3973 -0.2319 -0.2319 -0.2311 -0.2311 2.9244 2.9244 6.8541 6.8541 6.8593 6.8593 11.1970 11.1970 11.2125 11.2125 11.2490 11.2490 11.8229 11.8229 k = 0.3333 0.5774 0.1944 ( 2175 PWs) bands (ev): -32.4542 -32.4542 -13.7769 -13.7769 -13.4095 -13.4095 -13.3969 -13.3969 -0.2277 -0.2277 -0.2267 -0.2267 2.9489 2.9489 6.7934 6.7934 6.7991 6.7991 11.2860 11.2860 11.2873 11.2873 11.3037 11.3037 11.7104 11.7104 k = 0.3333 0.5774 0.2073 ( 2181 PWs) bands (ev): -32.4541 -32.4541 -13.7774 -13.7774 -13.4106 -13.4106 -13.3965 -13.3965 -0.2234 -0.2234 -0.2221 -0.2221 2.9744 2.9744 6.7333 6.7333 6.7395 6.7395 11.3207 11.3207 11.3771 11.3771 11.3935 11.3935 11.6058 11.6058 k = 0.3333 0.5774 0.2203 ( 2190 PWs) bands (ev): -32.4541 -32.4541 -13.7779 -13.7779 -13.4118 -13.4118 -13.3961 -13.3961 -0.2189 -0.2189 -0.2174 -0.2174 3.0005 3.0005 6.6741 6.6741 6.6808 6.6808 11.3381 11.3381 11.4650 11.4650 11.4816 11.4816 11.5235 11.5235 k = 0.3333 0.5774 0.2333 ( 2187 PWs) bands (ev): -32.4540 -32.4540 -13.7783 -13.7783 -13.4129 -13.4129 -13.3957 -13.3957 -0.2144 -0.2144 -0.2127 -0.2127 3.0272 3.0272 6.6161 6.6161 6.6233 6.6233 11.3021 11.3021 11.5000 11.5000 11.5494 11.5494 11.5664 11.5664 k = 0.3333 0.5774 0.2462 ( 2187 PWs) bands (ev): -32.4539 -32.4539 -13.7787 -13.7787 -13.4140 -13.4140 -13.3952 -13.3952 -0.2099 -0.2099 -0.2079 -0.2079 3.0544 3.0544 6.5597 6.5597 6.5674 6.5674 11.2198 11.2198 11.5286 11.5286 11.6283 11.6283 11.6455 11.6455 k = 0.3333 0.5774 0.2592 ( 2187 PWs) bands (ev): -32.4538 -32.4538 -13.7792 -13.7792 -13.4152 -13.4152 -13.3948 -13.3948 -0.2054 -0.2054 -0.2031 -0.2031 3.0817 3.0817 6.5050 6.5050 6.5132 6.5132 11.1257 11.1257 11.5750 11.5750 11.6989 11.6989 11.7160 11.7160 k = 0.3333 0.5774 0.2721 ( 2187 PWs) bands (ev): -32.4538 -32.4538 -13.7796 -13.7796 -13.4163 -13.4163 -13.3944 -13.3944 -0.2009 -0.2009 -0.1984 -0.1984 3.1090 3.1090 6.4525 6.4525 6.4611 6.4611 11.0308 11.0308 11.6285 11.6285 11.7580 11.7580 11.7746 11.7746 k = 0.3333 0.5774 0.2851 ( 2187 PWs) bands (ev): -32.4537 -32.4537 -13.7801 -13.7801 -13.4173 -13.4173 -13.3940 -13.3940 -0.1964 -0.1964 -0.1937 -0.1937 3.1362 3.1362 6.4022 6.4022 6.4113 6.4113 10.9382 10.9382 11.6863 11.6863 11.8027 11.8027 11.8182 11.8182 k = 0.3333 0.5774 0.2980 ( 2187 PWs) bands (ev): -32.4536 -32.4536 -13.7806 -13.7806 -13.4184 -13.4184 -13.3935 -13.3935 -0.1921 -0.1921 -0.1891 -0.1891 3.1630 3.1630 6.3543 6.3543 6.3638 6.3638 10.8491 10.8491 11.7472 11.7472 11.8314 11.8314 11.8455 11.8455 k = 0.3333 0.5774 0.3110 ( 2184 PWs) bands (ev): -32.4535 -32.4535 -13.7810 -13.7810 -13.4193 -13.4193 -13.3931 -13.3931 -0.1879 -0.1879 -0.1847 -0.1847 3.1892 3.1892 6.3090 6.3090 6.3190 6.3190 10.7643 10.7643 11.8109 11.8109 11.8453 11.8453 11.8579 11.8579 k = 0.3333 0.5774 0.3240 ( 2187 PWs) bands (ev): -32.4535 -32.4535 -13.7814 -13.7814 -13.4203 -13.4203 -13.3928 -13.3928 -0.1838 -0.1838 -0.1804 -0.1804 3.2145 3.2145 6.2666 6.2666 6.2770 6.2770 10.6841 10.6841 11.8477 11.8477 11.8588 11.8588 11.8769 11.8769 k = 0.3333 0.5774 0.3369 ( 2181 PWs) bands (ev): -32.4534 -32.4534 -13.7818 -13.7818 -13.4212 -13.4212 -13.3924 -13.3924 -0.1799 -0.1799 -0.1763 -0.1763 3.2389 3.2389 6.2270 6.2270 6.2378 6.2378 10.6091 10.6091 11.8422 11.8422 11.8521 11.8521 11.9451 11.9451 k = 0.3333 0.5774 0.3499 ( 2163 PWs) bands (ev): -32.4533 -32.4533 -13.7821 -13.7821 -13.4219 -13.4219 -13.3919 -13.3919 -0.1763 -0.1763 -0.1724 -0.1724 3.2620 3.2620 6.1905 6.1905 6.2017 6.2017 10.5395 10.5395 11.8319 11.8319 11.8409 11.8409 12.0153 12.0153 k = 0.3333 0.5774 0.3628 ( 2169 PWs) bands (ev): -32.4533 -32.4533 -13.7825 -13.7825 -13.4227 -13.4227 -13.3917 -13.3917 -0.1729 -0.1729 -0.1689 -0.1689 3.2836 3.2836 6.1571 6.1571 6.1686 6.1686 10.4756 10.4756 11.8190 11.8190 11.8273 11.8273 12.0872 12.0872 k = 0.3333 0.5774 0.3758 ( 2181 PWs) bands (ev): -32.4532 -32.4532 -13.7829 -13.7829 -13.4235 -13.4235 -13.3914 -13.3914 -0.1698 -0.1698 -0.1656 -0.1656 3.3036 3.3036 6.1270 6.1270 6.1388 6.1388 10.4177 10.4177 11.8052 11.8052 11.8131 11.8131 12.1606 12.1606 k = 0.3333 0.5774 0.3888 ( 2181 PWs) bands (ev): -32.4532 -32.4532 -13.7832 -13.7832 -13.4241 -13.4241 -13.3912 -13.3912 -0.1670 -0.1670 -0.1626 -0.1626 3.3218 3.3218 6.1003 6.1003 6.1123 6.1123 10.3660 10.3660 11.7916 11.7916 11.7991 11.7991 12.2354 12.2354 k = 0.3333 0.5774 0.4017 ( 2187 PWs) bands (ev): -32.4531 -32.4531 -13.7835 -13.7835 -13.4247 -13.4247 -13.3910 -13.3910 -0.1645 -0.1645 -0.1600 -0.1600 3.3379 3.3379 6.0769 6.0769 6.0892 6.0892 10.3207 10.3207 11.7789 11.7789 11.7861 11.7861 12.3112 12.3112 k = 0.3333 0.5774 0.4147 ( 2196 PWs) bands (ev): -32.4531 -32.4531 -13.7838 -13.7838 -13.4252 -13.4252 -13.3908 -13.3908 -0.1624 -0.1624 -0.1577 -0.1577 3.3518 3.3518 6.0571 6.0571 6.0696 6.0696 10.2821 10.2821 11.7675 11.7675 11.7746 11.7746 12.3875 12.3875 k = 0.3333 0.5774 0.4276 ( 2196 PWs) bands (ev): -32.4531 -32.4531 -13.7840 -13.7840 -13.4256 -13.4256 -13.3906 -13.3906 -0.1606 -0.1606 -0.1558 -0.1558 3.3635 3.3635 6.0407 6.0407 6.0534 6.0534 10.2502 10.2502 11.7578 11.7578 11.7648 11.7648 12.4637 12.4637 k = 0.3333 0.5774 0.4406 ( 2196 PWs) bands (ev): -32.4531 -32.4531 -13.7841 -13.7841 -13.4259 -13.4259 -13.3905 -13.3905 -0.1592 -0.1592 -0.1544 -0.1544 3.3726 3.3726 6.0280 6.0280 6.0408 6.0408 10.2253 10.2253 11.7501 11.7501 11.7570 11.7570 12.5384 12.5384 k = 0.3333 0.5774 0.4535 ( 2196 PWs) bands (ev): -32.4531 -32.4531 -13.7842 -13.7842 -13.4261 -13.4261 -13.3904 -13.3904 -0.1582 -0.1582 -0.1533 -0.1533 3.3793 3.3793 6.0189 6.0189 6.0318 6.0318 10.2074 10.2074 11.7445 11.7445 11.7513 11.7513 12.6088 12.6088 k = 0.3333 0.5774 0.4665 ( 2196 PWs) bands (ev): -32.4531 -32.4531 -13.7843 -13.7843 -13.4262 -13.4262 -13.3904 -13.3904 -0.1576 -0.1576 -0.1527 -0.1527 3.3833 3.3833 6.0134 6.0134 6.0263 6.0263 10.1966 10.1966 11.7411 11.7411 11.7479 11.7479 12.6669 12.6669 k = 0.3333 0.5774 0.4795 ( 2190 PWs) bands (ev): -32.4530 -32.4530 -13.7843 -13.7843 -13.4262 -13.4262 -13.3903 -13.3903 -0.1574 -0.1574 -0.1524 -0.1524 3.3846 3.3846 6.0115 6.0115 6.0245 6.0245 10.1930 10.1930 11.7399 11.7399 11.7467 11.7467 12.6923 12.6923 Writing output data file CaSi2.save init_run : 0.24s CPU 0.71s WALL ( 1 calls) electrons : 106.56s CPU 110.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 106.55s CPU 110.27s 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 : 0.05s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 366 calls) cegterg : 102.04s CPU 104.01s WALL ( 1098 calls) Called by sum_band: Called by *egterg: h_psi : 39.78s CPU 40.69s WALL ( 20122 calls) s_psi : 2.80s CPU 2.96s WALL ( 20122 calls) g_psi : 0.12s CPU 0.13s WALL ( 18658 calls) cdiaghg : 53.81s CPU 54.72s WALL ( 19024 calls) cegterg:over : 2.71s CPU 2.86s WALL ( 18658 calls) cegterg:upda : 2.42s CPU 2.40s WALL ( 18658 calls) cegterg:last : 0.96s CPU 1.00s WALL ( 2367 calls) cdiaghg:chol : 2.41s CPU 2.75s WALL ( 19024 calls) cdiaghg:inve : 0.80s CPU 0.80s WALL ( 19024 calls) cdiaghg:para : 3.71s CPU 3.62s WALL ( 38048 calls) Called by h_psi: h_psi:vloc : 33.37s CPU 34.07s WALL ( 20122 calls) h_psi:vnl : 6.34s CPU 6.54s WALL ( 20122 calls) add_vuspsi : 3.30s CPU 3.52s WALL ( 20122 calls) General routines calbec : 2.96s CPU 2.97s WALL ( 20122 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 30.91s CPU 31.59s WALL ( 745964 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.18s WALL ( 732 calls) Parallel routines fft_scatter : 15.40s CPU 15.92s WALL ( 745987 calls) PWSCF : 1m54.91s CPU 2m30.77s WALL This run was terminated on: 16:30:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=