Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 3 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: ./N2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 16 4 1216 486 78 Max 29 17 5 1227 510 87 Sum 1039 583 163 44073 17933 2971 bravais-lattice index = 14 lattice parameter (alat) = 6.8578 a.u. unit-cell volume = 453.3320 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.857816 celldm(2)= 1.000000 celldm(3)= 1.623037 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 1.623037 ) 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 0.616129 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8115183 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8115183 ) 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= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0114098), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0228196), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0342294), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0456392), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0570490), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0684588), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0798686), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0912784), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1026882), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1140980), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1255078), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1369176), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1483274), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1597372), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1711470), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1825568), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1939665), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.2053763), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.2167861), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.2281959), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2396057), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2510155), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2624253), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2738351), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2852449), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2966547), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.3080645), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.3080645), wk = 0.0027473 k( 170) = ( 0.0100000 0.0057735 0.3080645), wk = 0.0027473 k( 171) = ( 0.0200000 0.0115470 0.3080645), wk = 0.0027473 k( 172) = ( 0.0300000 0.0173205 0.3080645), wk = 0.0027473 k( 173) = ( 0.0400000 0.0230940 0.3080645), wk = 0.0027473 k( 174) = ( 0.0500000 0.0288675 0.3080645), wk = 0.0027473 k( 175) = ( 0.0600000 0.0346410 0.3080645), wk = 0.0027473 k( 176) = ( 0.0700000 0.0404145 0.3080645), wk = 0.0027473 k( 177) = ( 0.0800000 0.0461880 0.3080645), wk = 0.0027473 k( 178) = ( 0.0900000 0.0519615 0.3080645), wk = 0.0027473 k( 179) = ( 0.1000000 0.0577350 0.3080645), wk = 0.0027473 k( 180) = ( 0.1100000 0.0635085 0.3080645), wk = 0.0027473 k( 181) = ( 0.1200000 0.0692820 0.3080645), wk = 0.0027473 k( 182) = ( 0.1300000 0.0750555 0.3080645), wk = 0.0027473 k( 183) = ( 0.1400000 0.0808290 0.3080645), wk = 0.0027473 k( 184) = ( 0.1500000 0.0866025 0.3080645), wk = 0.0027473 k( 185) = ( 0.1600000 0.0923760 0.3080645), wk = 0.0027473 k( 186) = ( 0.1700000 0.0981495 0.3080645), wk = 0.0027473 k( 187) = ( 0.1800000 0.1039230 0.3080645), wk = 0.0027473 k( 188) = ( 0.1900000 0.1096966 0.3080645), wk = 0.0027473 k( 189) = ( 0.2000000 0.1154701 0.3080645), wk = 0.0027473 k( 190) = ( 0.2100000 0.1212436 0.3080645), wk = 0.0027473 k( 191) = ( 0.2200000 0.1270171 0.3080645), wk = 0.0027473 k( 192) = ( 0.2300000 0.1327906 0.3080645), wk = 0.0027473 k( 193) = ( 0.2400000 0.1385641 0.3080645), wk = 0.0027473 k( 194) = ( 0.2500000 0.1443376 0.3080645), wk = 0.0027473 k( 195) = ( 0.2600000 0.1501111 0.3080645), wk = 0.0027473 k( 196) = ( 0.2700000 0.1558846 0.3080645), wk = 0.0027473 k( 197) = ( 0.2800000 0.1616581 0.3080645), wk = 0.0027473 k( 198) = ( 0.2900000 0.1674316 0.3080645), wk = 0.0027473 k( 199) = ( 0.3000000 0.1732051 0.3080645), wk = 0.0027473 k( 200) = ( 0.3100000 0.1789786 0.3080645), wk = 0.0027473 k( 201) = ( 0.3200000 0.1847521 0.3080645), wk = 0.0027473 k( 202) = ( 0.3300000 0.1905256 0.3080645), wk = 0.0027473 k( 203) = ( 0.3400000 0.1962991 0.3080645), wk = 0.0027473 k( 204) = ( 0.3500000 0.2020726 0.3080645), wk = 0.0027473 k( 205) = ( 0.3600000 0.2078461 0.3080645), wk = 0.0027473 k( 206) = ( 0.3700000 0.2136196 0.3080645), wk = 0.0027473 k( 207) = ( 0.3800000 0.2193931 0.3080645), wk = 0.0027473 k( 208) = ( 0.3900000 0.2251666 0.3080645), wk = 0.0027473 k( 209) = ( 0.4000000 0.2309401 0.3080645), wk = 0.0027473 k( 210) = ( 0.4100000 0.2367136 0.3080645), wk = 0.0027473 k( 211) = ( 0.4200000 0.2424871 0.3080645), wk = 0.0027473 k( 212) = ( 0.4300000 0.2482606 0.3080645), wk = 0.0027473 k( 213) = ( 0.4400000 0.2540341 0.3080645), wk = 0.0027473 k( 214) = ( 0.4500000 0.2598076 0.3080645), wk = 0.0027473 k( 215) = ( 0.4600000 0.2655811 0.3080645), wk = 0.0027473 k( 216) = ( 0.4700000 0.2713546 0.3080645), wk = 0.0027473 k( 217) = ( 0.4800000 0.2771281 0.3080645), wk = 0.0027473 k( 218) = ( 0.4900000 0.2829016 0.3080645), wk = 0.0027473 k( 219) = ( 0.5000000 0.2886751 0.3080645), wk = 0.0027473 k( 220) = ( 0.5000000 0.2886751 0.3080645), wk = 0.0027473 k( 221) = ( 0.4942529 0.2986294 0.3080645), wk = 0.0027473 k( 222) = ( 0.4885058 0.3085838 0.3080645), wk = 0.0027473 k( 223) = ( 0.4827586 0.3185381 0.3080645), wk = 0.0027473 k( 224) = ( 0.4770115 0.3284924 0.3080645), wk = 0.0027473 k( 225) = ( 0.4712644 0.3384467 0.3080645), wk = 0.0027473 k( 226) = ( 0.4655172 0.3484010 0.3080645), wk = 0.0027473 k( 227) = ( 0.4597701 0.3583553 0.3080645), wk = 0.0027473 k( 228) = ( 0.4540230 0.3683097 0.3080645), wk = 0.0027473 k( 229) = ( 0.4482759 0.3782640 0.3080645), wk = 0.0027473 k( 230) = ( 0.4425287 0.3882183 0.3080645), wk = 0.0027473 k( 231) = ( 0.4367816 0.3981726 0.3080645), wk = 0.0027473 k( 232) = ( 0.4310345 0.4081269 0.3080645), wk = 0.0027473 k( 233) = ( 0.4252874 0.4180812 0.3080645), wk = 0.0027473 k( 234) = ( 0.4195402 0.4280355 0.3080645), wk = 0.0027473 k( 235) = ( 0.4137931 0.4379899 0.3080645), wk = 0.0027473 k( 236) = ( 0.4080460 0.4479442 0.3080645), wk = 0.0027473 k( 237) = ( 0.4022988 0.4578985 0.3080645), wk = 0.0027473 k( 238) = ( 0.3965517 0.4678528 0.3080645), wk = 0.0027473 k( 239) = ( 0.3908046 0.4778071 0.3080645), wk = 0.0027473 k( 240) = ( 0.3850575 0.4877614 0.3080645), wk = 0.0027473 k( 241) = ( 0.3793103 0.4977157 0.3080645), wk = 0.0027473 k( 242) = ( 0.3735632 0.5076701 0.3080645), wk = 0.0027473 k( 243) = ( 0.3678161 0.5176244 0.3080645), wk = 0.0027473 k( 244) = ( 0.3620690 0.5275787 0.3080645), wk = 0.0027473 k( 245) = ( 0.3563218 0.5375330 0.3080645), wk = 0.0027473 k( 246) = ( 0.3505747 0.5474873 0.3080645), wk = 0.0027473 k( 247) = ( 0.3448276 0.5574416 0.3080645), wk = 0.0027473 k( 248) = ( 0.3390805 0.5673960 0.3080645), wk = 0.0027473 k( 249) = ( 0.3333333 0.5773503 0.3080645), wk = 0.0027473 k( 250) = ( 0.3333333 0.5773503 0.3080645), wk = 0.0027473 k( 251) = ( 0.3275862 0.5673960 0.3080645), wk = 0.0027473 k( 252) = ( 0.3218391 0.5574416 0.3080645), wk = 0.0027473 k( 253) = ( 0.3160920 0.5474873 0.3080645), wk = 0.0027473 k( 254) = ( 0.3103448 0.5375330 0.3080645), wk = 0.0027473 k( 255) = ( 0.3045977 0.5275787 0.3080645), wk = 0.0027473 k( 256) = ( 0.2988506 0.5176244 0.3080645), wk = 0.0027473 k( 257) = ( 0.2931034 0.5076701 0.3080645), wk = 0.0027473 k( 258) = ( 0.2873563 0.4977157 0.3080645), wk = 0.0027473 k( 259) = ( 0.2816092 0.4877614 0.3080645), wk = 0.0027473 k( 260) = ( 0.2758621 0.4778071 0.3080645), wk = 0.0027473 k( 261) = ( 0.2701149 0.4678528 0.3080645), wk = 0.0027473 k( 262) = ( 0.2643678 0.4578985 0.3080645), wk = 0.0027473 k( 263) = ( 0.2586207 0.4479442 0.3080645), wk = 0.0027473 k( 264) = ( 0.2528736 0.4379899 0.3080645), wk = 0.0027473 k( 265) = ( 0.2471264 0.4280355 0.3080645), wk = 0.0027473 k( 266) = ( 0.2413793 0.4180812 0.3080645), wk = 0.0027473 k( 267) = ( 0.2356322 0.4081269 0.3080645), wk = 0.0027473 k( 268) = ( 0.2298851 0.3981726 0.3080645), wk = 0.0027473 k( 269) = ( 0.2241379 0.3882183 0.3080645), wk = 0.0027473 k( 270) = ( 0.2183908 0.3782640 0.3080645), wk = 0.0027473 k( 271) = ( 0.2126437 0.3683097 0.3080645), wk = 0.0027473 k( 272) = ( 0.2068966 0.3583553 0.3080645), wk = 0.0027473 k( 273) = ( 0.2011494 0.3484010 0.3080645), wk = 0.0027473 k( 274) = ( 0.1954023 0.3384467 0.3080645), wk = 0.0027473 k( 275) = ( 0.1896552 0.3284924 0.3080645), wk = 0.0027473 k( 276) = ( 0.1839080 0.3185381 0.3080645), wk = 0.0027473 k( 277) = ( 0.1781609 0.3085838 0.3080645), wk = 0.0027473 k( 278) = ( 0.1724138 0.2986294 0.3080645), wk = 0.0027473 k( 279) = ( 0.1666667 0.2886751 0.3080645), wk = 0.0027473 k( 280) = ( 0.1609195 0.2787208 0.3080645), wk = 0.0027473 k( 281) = ( 0.1551724 0.2687665 0.3080645), wk = 0.0027473 k( 282) = ( 0.1494253 0.2588122 0.3080645), wk = 0.0027473 k( 283) = ( 0.1436782 0.2488579 0.3080645), wk = 0.0027473 k( 284) = ( 0.1379310 0.2389036 0.3080645), wk = 0.0027473 k( 285) = ( 0.1321839 0.2289492 0.3080645), wk = 0.0027473 k( 286) = ( 0.1264368 0.2189949 0.3080645), wk = 0.0027473 k( 287) = ( 0.1206897 0.2090406 0.3080645), wk = 0.0027473 k( 288) = ( 0.1149425 0.1990863 0.3080645), wk = 0.0027473 k( 289) = ( 0.1091954 0.1891320 0.3080645), wk = 0.0027473 k( 290) = ( 0.1034483 0.1791777 0.3080645), wk = 0.0027473 k( 291) = ( 0.0977012 0.1692234 0.3080645), wk = 0.0027473 k( 292) = ( 0.0919540 0.1592690 0.3080645), wk = 0.0027473 k( 293) = ( 0.0862069 0.1493147 0.3080645), wk = 0.0027473 k( 294) = ( 0.0804598 0.1393604 0.3080645), wk = 0.0027473 k( 295) = ( 0.0747126 0.1294061 0.3080645), wk = 0.0027473 k( 296) = ( 0.0689655 0.1194518 0.3080645), wk = 0.0027473 k( 297) = ( 0.0632184 0.1094975 0.3080645), wk = 0.0027473 k( 298) = ( 0.0574713 0.0995431 0.3080645), wk = 0.0027473 k( 299) = ( 0.0517241 0.0895888 0.3080645), wk = 0.0027473 k( 300) = ( 0.0459770 0.0796345 0.3080645), wk = 0.0027473 k( 301) = ( 0.0402299 0.0696802 0.3080645), wk = 0.0027473 k( 302) = ( 0.0344828 0.0597259 0.3080645), wk = 0.0027473 k( 303) = ( 0.0287356 0.0497716 0.3080645), wk = 0.0027473 k( 304) = ( 0.0229885 0.0398173 0.3080645), wk = 0.0027473 k( 305) = ( 0.0172414 0.0298629 0.3080645), wk = 0.0027473 k( 306) = ( 0.0114942 0.0199086 0.3080645), wk = 0.0027473 k( 307) = ( 0.0057471 0.0099543 0.3080645), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.3080645), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.3080645), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.2966547), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.2852449), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.2738351), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2624253), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2510155), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2396057), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2281959), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2167861), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2053763), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.1939665), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.1825568), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1711470), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1597372), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1483274), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1369176), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1255078), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1140980), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1026882), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.0912784), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.0798686), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0684588), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0570490), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0456392), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0342294), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0228196), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0114098), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.0114098), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.0228196), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0342294), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0456392), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0570490), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0684588), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0798686), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0912784), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.1026882), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.1140980), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1255078), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1369176), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1483274), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1597372), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1711470), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1825568), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1939665), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.2053763), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.2167861), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2281959), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2396057), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2510155), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2624253), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2738351), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2852449), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2966547), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.3080645), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 -0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 -0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 -0.0000000 0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 -0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 -0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 -0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 -0.0000000 0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 -0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 -0.0000000 0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 -0.0000000 0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 -0.0000000 0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 -0.0000000 0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 -0.0000000 0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 -0.0000000 0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 -0.0000000 0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 -0.0000000 0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 -0.0000000 0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 -0.0000000 0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 -0.0000000 0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 -0.0000000 0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.0114942 0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.0229885 0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.0344828 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.0459770 0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.0804598 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.0919540 0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.1034483 0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.1149425 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.1494253 0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.1609195 0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.1839080 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.1954023 0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.2068965 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.2183908 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.2413793 0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.2528736 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.2643678 0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.2758621 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.2873563 0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.2988506 0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.3218391 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.3218391 0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.3160919 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.3045977 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.2873563 0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.2701149 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.2528736 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.2471264 0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.2183908 0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.1839080 0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.1781609 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.1609195 0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.1494253 0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.1436782 0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.1321839 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.1264368 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1091954 0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.0977011 0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.0804598 0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.0632184 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0402299 0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0287356 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0114942 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0057471 0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0100000 -0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0200000 -0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0300000 -0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0400000 -0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0700000 -0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0800000 -0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0900000 -0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1600000 -0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1800000 -0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.2100000 -0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2300000 -0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2700000 -0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3200000 -0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3600000 -0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4200000 -0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4600000 -0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.4942529 0.0114942 0.5000000), wk = 0.0027473 k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473 k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473 k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473 k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473 k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473 k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473 k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473 k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473 k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473 k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473 k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473 k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473 k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473 k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473 k( 236) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0027473 k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473 k( 238) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0027473 k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473 k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473 k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473 k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473 k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473 k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473 k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473 k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473 k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473 k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473 k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473 k( 253) = ( 0.3160920 0.3160919 0.5000000), wk = 0.0027473 k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473 k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473 k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473 k( 257) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0027473 k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473 k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473 k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473 k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473 k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473 k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473 k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473 k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473 k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473 k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473 k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473 k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473 k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473 k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473 k( 272) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0027473 k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473 k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473 k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473 k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473 k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473 k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473 k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473 k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473 k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473 k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473 k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473 k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473 k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473 k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473 k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473 k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473 k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473 k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473 k( 291) = ( 0.0977012 0.0977011 0.5000000), wk = 0.0027473 k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473 k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473 k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473 k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473 k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473 k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473 k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473 k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473 k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473 k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473 k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473 k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473 k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473 k( 306) = ( 0.0114942 0.0114942 0.5000000), wk = 0.0027473 k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 309) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 310) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0027473 k( 311) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0027473 k( 312) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0027473 k( 313) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0027473 k( 314) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0027473 k( 315) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0027473 k( 316) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0027473 k( 317) = ( 0.5000000 -0.0000000 0.3518519), wk = 0.0027473 k( 318) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0027473 k( 319) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0027473 k( 320) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0027473 k( 321) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0027473 k( 322) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0027473 k( 323) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0027473 k( 324) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0027473 k( 325) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0027473 k( 326) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0027473 k( 327) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0027473 k( 328) = ( 0.5000000 -0.0000000 0.1481482), wk = 0.0027473 k( 329) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0027473 k( 330) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0027473 k( 331) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0027473 k( 332) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0027473 k( 333) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0027473 k( 334) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0027473 k( 335) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0027473 k( 336) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 44073 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 17933 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 132, 18) NL pseudopotentials 0.03 Mb ( 66, 28) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1227) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 132, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.7 secs Computing kpt #: 2 total cpu time spent up to now is 0.8 secs Computing kpt #: 3 total cpu time spent up to now is 0.8 secs Computing kpt #: 4 total cpu time spent up to now is 0.9 secs Computing kpt #: 5 total cpu time spent up to now is 0.9 secs Computing kpt #: 6 total cpu time spent up to now is 1.0 secs Computing kpt #: 7 total cpu time spent up to now is 1.0 secs Computing kpt #: 8 total cpu time spent up to now is 1.1 secs Computing kpt #: 9 total cpu time spent up to now is 1.1 secs Computing kpt #: 10 total cpu time spent up to now is 1.2 secs Computing kpt #: 11 total cpu time spent up to now is 1.2 secs Computing kpt #: 12 total cpu time spent up to now is 1.3 secs Computing kpt #: 13 total cpu time spent up to now is 1.3 secs Computing kpt #: 14 total cpu time spent up to now is 1.4 secs Computing kpt #: 15 total cpu time spent up to now is 1.4 secs Computing kpt #: 16 total cpu time spent up to now is 1.5 secs Computing kpt #: 17 total cpu time spent up to now is 1.5 secs Computing kpt #: 18 total cpu time spent up to now is 1.6 secs Computing kpt #: 19 total cpu time spent up to now is 1.6 secs Computing kpt #: 20 total cpu time spent up to now is 1.7 secs Computing kpt #: 21 total cpu time spent up to now is 1.7 secs Computing kpt #: 22 total cpu time spent up to now is 1.8 secs Computing kpt #: 23 total cpu time spent up to now is 1.8 secs Computing kpt #: 24 total cpu time spent up to now is 1.9 secs Computing kpt #: 25 total cpu time spent up to now is 1.9 secs Computing kpt #: 26 total cpu time spent up to now is 2.0 secs Computing kpt #: 27 total cpu time spent up to now is 2.0 secs Computing kpt #: 28 total cpu time spent up to now is 2.1 secs Computing kpt #: 29 total cpu time spent up to now is 2.1 secs Computing kpt #: 30 total cpu time spent up to now is 2.2 secs Computing kpt #: 31 total cpu time spent up to now is 2.2 secs Computing kpt #: 32 total cpu time spent up to now is 2.3 secs Computing kpt #: 33 total cpu time spent up to now is 2.3 secs Computing kpt #: 34 total cpu time spent up to now is 2.4 secs Computing kpt #: 35 total cpu time spent up to now is 2.4 secs Computing kpt #: 36 total cpu time spent up to now is 2.5 secs Computing kpt #: 37 total cpu time spent up to now is 2.6 secs Computing kpt #: 38 total cpu time spent up to now is 2.6 secs Computing kpt #: 39 total cpu time spent up to now is 2.7 secs Computing kpt #: 40 total cpu time spent up to now is 2.7 secs Computing kpt #: 41 total cpu time spent up to now is 2.8 secs Computing kpt #: 42 total cpu time spent up to now is 2.8 secs Computing kpt #: 43 total cpu time spent up to now is 2.9 secs Computing kpt #: 44 total cpu time spent up to now is 3.0 secs Computing kpt #: 45 total cpu time spent up to now is 3.0 secs Computing kpt #: 46 total cpu time spent up to now is 3.1 secs Computing kpt #: 47 total cpu time spent up to now is 3.1 secs Computing kpt #: 48 total cpu time spent up to now is 3.2 secs Computing kpt #: 49 total cpu time spent up to now is 3.3 secs Computing kpt #: 50 total cpu time spent up to now is 3.4 secs Computing kpt #: 51 total cpu time spent up to now is 3.4 secs Computing kpt #: 52 total cpu time spent up to now is 3.5 secs Computing kpt #: 53 total cpu time spent up to now is 3.6 secs Computing kpt #: 54 total cpu time spent up to now is 3.7 secs Computing kpt #: 55 total cpu time spent up to now is 3.7 secs Computing kpt #: 56 total cpu time spent up to now is 3.8 secs Computing kpt #: 57 total cpu time spent up to now is 3.9 secs Computing kpt #: 58 total cpu time spent up to now is 4.0 secs Computing kpt #: 59 total cpu time spent up to now is 4.0 secs Computing kpt #: 60 total cpu time spent up to now is 4.1 secs Computing kpt #: 61 total cpu time spent up to now is 4.2 secs Computing kpt #: 62 total cpu time spent up to now is 4.3 secs Computing kpt #: 63 total cpu time spent up to now is 4.3 secs Computing kpt #: 64 total cpu time spent up to now is 4.4 secs Computing kpt #: 65 total cpu time spent up to now is 4.5 secs Computing kpt #: 66 total cpu time spent up to now is 4.6 secs Computing kpt #: 67 total cpu time spent up to now is 4.7 secs Computing kpt #: 68 total cpu time spent up to now is 4.7 secs Computing kpt #: 69 total cpu time spent up to now is 4.8 secs Computing kpt #: 70 total cpu time spent up to now is 4.9 secs Computing kpt #: 71 total cpu time spent up to now is 5.0 secs Computing kpt #: 72 total cpu time spent up to now is 5.0 secs Computing kpt #: 73 total cpu time spent up to now is 5.1 secs Computing kpt #: 74 total cpu time spent up to now is 5.2 secs Computing kpt #: 75 total cpu time spent up to now is 5.3 secs Computing kpt #: 76 total cpu time spent up to now is 5.4 secs Computing kpt #: 77 total cpu time spent up to now is 5.4 secs Computing kpt #: 78 total cpu time spent up to now is 5.5 secs Computing kpt #: 79 total cpu time spent up to now is 5.6 secs Computing kpt #: 80 total cpu time spent up to now is 5.7 secs Computing kpt #: 81 total cpu time spent up to now is 5.7 secs Computing kpt #: 82 total cpu time spent up to now is 5.8 secs Computing kpt #: 83 total cpu time spent up to now is 5.9 secs Computing kpt #: 84 total cpu time spent up to now is 6.0 secs Computing kpt #: 85 total cpu time spent up to now is 6.0 secs Computing kpt #: 86 total cpu time spent up to now is 6.1 secs Computing kpt #: 87 total cpu time spent up to now is 6.2 secs Computing kpt #: 88 total cpu time spent up to now is 6.3 secs Computing kpt #: 89 total cpu time spent up to now is 6.4 secs Computing kpt #: 90 total cpu time spent up to now is 6.5 secs Computing kpt #: 91 total cpu time spent up to now is 6.5 secs Computing kpt #: 92 total cpu time spent up to now is 6.6 secs Computing kpt #: 93 total cpu time spent up to now is 6.7 secs Computing kpt #: 94 total cpu time spent up to now is 6.7 secs Computing kpt #: 95 total cpu time spent up to now is 6.8 secs Computing kpt #: 96 total cpu time spent up to now is 6.8 secs Computing kpt #: 97 total cpu time spent up to now is 6.9 secs Computing kpt #: 98 total cpu time spent up to now is 6.9 secs Computing kpt #: 99 total cpu time spent up to now is 7.0 secs Computing kpt #: 100 total cpu time spent up to now is 7.1 secs Computing kpt #: 101 total cpu time spent up to now is 7.1 secs Computing kpt #: 102 total cpu time spent up to now is 7.2 secs Computing kpt #: 103 total cpu time spent up to now is 7.2 secs Computing kpt #: 104 total cpu time spent up to now is 7.3 secs Computing kpt #: 105 total cpu time spent up to now is 7.3 secs Computing kpt #: 106 total cpu time spent up to now is 7.4 secs Computing kpt #: 107 total cpu time spent up to now is 7.4 secs Computing kpt #: 108 total cpu time spent up to now is 7.5 secs Computing kpt #: 109 total cpu time spent up to now is 7.5 secs Computing kpt #: 110 total cpu time spent up to now is 7.6 secs Computing kpt #: 111 total cpu time spent up to now is 7.7 secs Computing kpt #: 112 total cpu time spent up to now is 7.7 secs Computing kpt #: 113 total cpu time spent up to now is 7.8 secs Computing kpt #: 114 total cpu time spent up to now is 7.8 secs Computing kpt #: 115 total cpu time spent up to now is 7.9 secs Computing kpt #: 116 total cpu time spent up to now is 7.9 secs Computing kpt #: 117 total cpu time spent up to now is 8.0 secs Computing kpt #: 118 total cpu time spent up to now is 8.0 secs Computing kpt #: 119 total cpu time spent up to now is 8.1 secs Computing kpt #: 120 total cpu time spent up to now is 8.1 secs Computing kpt #: 121 total cpu time spent up to now is 8.1 secs Computing kpt #: 122 total cpu time spent up to now is 8.2 secs Computing kpt #: 123 total cpu time spent up to now is 8.2 secs Computing kpt #: 124 total cpu time spent up to now is 8.3 secs Computing kpt #: 125 total cpu time spent up to now is 8.3 secs Computing kpt #: 126 total cpu time spent up to now is 8.4 secs Computing kpt #: 127 total cpu time spent up to now is 8.4 secs Computing kpt #: 128 total cpu time spent up to now is 8.5 secs Computing kpt #: 129 total cpu time spent up to now is 8.5 secs Computing kpt #: 130 total cpu time spent up to now is 8.6 secs Computing kpt #: 131 total cpu time spent up to now is 8.6 secs Computing kpt #: 132 total cpu time spent up to now is 8.7 secs Computing kpt #: 133 total cpu time spent up to now is 8.7 secs Computing kpt #: 134 total cpu time spent up to now is 8.8 secs Computing kpt #: 135 total cpu time spent up to now is 8.8 secs Computing kpt #: 136 total cpu time spent up to now is 8.9 secs Computing kpt #: 137 total cpu time spent up to now is 8.9 secs Computing kpt #: 138 total cpu time spent up to now is 9.0 secs Computing kpt #: 139 total cpu time spent up to now is 9.0 secs Computing kpt #: 140 total cpu time spent up to now is 9.1 secs Computing kpt #: 141 total cpu time spent up to now is 9.1 secs Computing kpt #: 142 total cpu time spent up to now is 9.2 secs Computing kpt #: 143 total cpu time spent up to now is 9.2 secs Computing kpt #: 144 total cpu time spent up to now is 9.3 secs Computing kpt #: 145 total cpu time spent up to now is 9.3 secs Computing kpt #: 146 total cpu time spent up to now is 9.4 secs Computing kpt #: 147 total cpu time spent up to now is 9.4 secs Computing kpt #: 148 total cpu time spent up to now is 9.5 secs Computing kpt #: 149 total cpu time spent up to now is 9.5 secs Computing kpt #: 150 total cpu time spent up to now is 9.6 secs Computing kpt #: 151 total cpu time spent up to now is 9.6 secs Computing kpt #: 152 total cpu time spent up to now is 9.7 secs Computing kpt #: 153 total cpu time spent up to now is 9.7 secs Computing kpt #: 154 total cpu time spent up to now is 9.8 secs Computing kpt #: 155 total cpu time spent up to now is 9.8 secs Computing kpt #: 156 total cpu time spent up to now is 9.9 secs Computing kpt #: 157 total cpu time spent up to now is 9.9 secs Computing kpt #: 158 total cpu time spent up to now is 10.0 secs Computing kpt #: 159 total cpu time spent up to now is 10.0 secs Computing kpt #: 160 total cpu time spent up to now is 10.1 secs Computing kpt #: 161 total cpu time spent up to now is 10.1 secs Computing kpt #: 162 total cpu time spent up to now is 10.2 secs Computing kpt #: 163 total cpu time spent up to now is 10.3 secs Computing kpt #: 164 total cpu time spent up to now is 10.3 secs Computing kpt #: 165 total cpu time spent up to now is 10.4 secs Computing kpt #: 166 total cpu time spent up to now is 10.4 secs Computing kpt #: 167 total cpu time spent up to now is 10.5 secs Computing kpt #: 168 total cpu time spent up to now is 10.5 secs Computing kpt #: 169 total cpu time spent up to now is 10.6 secs Computing kpt #: 170 total cpu time spent up to now is 10.6 secs Computing kpt #: 171 total cpu time spent up to now is 10.6 secs Computing kpt #: 172 total cpu time spent up to now is 10.7 secs Computing kpt #: 173 total cpu time spent up to now is 10.7 secs Computing kpt #: 174 total cpu time spent up to now is 10.8 secs Computing kpt #: 175 total cpu time spent up to now is 10.8 secs Computing kpt #: 176 total cpu time spent up to now is 10.9 secs Computing kpt #: 177 total cpu time spent up to now is 10.9 secs Computing kpt #: 178 total cpu time spent up to now is 11.0 secs Computing kpt #: 179 total cpu time spent up to now is 11.0 secs Computing kpt #: 180 total cpu time spent up to now is 11.0 secs Computing kpt #: 181 total cpu time spent up to now is 11.1 secs Computing kpt #: 182 total cpu time spent up to now is 11.1 secs Computing kpt #: 183 total cpu time spent up to now is 11.2 secs Computing kpt #: 184 total cpu time spent up to now is 11.2 secs Computing kpt #: 185 total cpu time spent up to now is 11.3 secs Computing kpt #: 186 total cpu time spent up to now is 11.3 secs Computing kpt #: 187 total cpu time spent up to now is 11.4 secs Computing kpt #: 188 total cpu time spent up to now is 11.4 secs Computing kpt #: 189 total cpu time spent up to now is 11.5 secs Computing kpt #: 190 total cpu time spent up to now is 11.5 secs Computing kpt #: 191 total cpu time spent up to now is 11.6 secs Computing kpt #: 192 total cpu time spent up to now is 11.6 secs Computing kpt #: 193 total cpu time spent up to now is 11.7 secs Computing kpt #: 194 total cpu time spent up to now is 11.7 secs Computing kpt #: 195 total cpu time spent up to now is 11.8 secs Computing kpt #: 196 total cpu time spent up to now is 11.8 secs Computing kpt #: 197 total cpu time spent up to now is 11.9 secs Computing kpt #: 198 total cpu time spent up to now is 11.9 secs Computing kpt #: 199 total cpu time spent up to now is 12.0 secs Computing kpt #: 200 total cpu time spent up to now is 12.1 secs Computing kpt #: 201 total cpu time spent up to now is 12.1 secs Computing kpt #: 202 total cpu time spent up to now is 12.2 secs Computing kpt #: 203 total cpu time spent up to now is 12.2 secs Computing kpt #: 204 total cpu time spent up to now is 12.3 secs Computing kpt #: 205 total cpu time spent up to now is 12.3 secs Computing kpt #: 206 total cpu time spent up to now is 12.4 secs Computing kpt #: 207 total cpu time spent up to now is 12.5 secs Computing kpt #: 208 total cpu time spent up to now is 12.5 secs Computing kpt #: 209 total cpu time spent up to now is 12.6 secs Computing kpt #: 210 total cpu time spent up to now is 12.6 secs Computing kpt #: 211 total cpu time spent up to now is 12.7 secs Computing kpt #: 212 total cpu time spent up to now is 12.8 secs Computing kpt #: 213 total cpu time spent up to now is 12.8 secs Computing kpt #: 214 total cpu time spent up to now is 12.9 secs Computing kpt #: 215 total cpu time spent up to now is 13.0 secs Computing kpt #: 216 total cpu time spent up to now is 13.0 secs Computing kpt #: 217 total cpu time spent up to now is 13.1 secs Computing kpt #: 218 total cpu time spent up to now is 13.2 secs Computing kpt #: 219 total cpu time spent up to now is 13.2 secs Computing kpt #: 220 total cpu time spent up to now is 13.3 secs Computing kpt #: 221 total cpu time spent up to now is 13.4 secs Computing kpt #: 222 total cpu time spent up to now is 13.4 secs Computing kpt #: 223 total cpu time spent up to now is 13.5 secs Computing kpt #: 224 total cpu time spent up to now is 13.6 secs Computing kpt #: 225 total cpu time spent up to now is 13.6 secs Computing kpt #: 226 total cpu time spent up to now is 13.7 secs Computing kpt #: 227 total cpu time spent up to now is 13.8 secs Computing kpt #: 228 total cpu time spent up to now is 13.8 secs Computing kpt #: 229 total cpu time spent up to now is 13.9 secs Computing kpt #: 230 total cpu time spent up to now is 14.0 secs Computing kpt #: 231 total cpu time spent up to now is 14.0 secs Computing kpt #: 232 total cpu time spent up to now is 14.1 secs Computing kpt #: 233 total cpu time spent up to now is 14.2 secs Computing kpt #: 234 total cpu time spent up to now is 14.3 secs Computing kpt #: 235 total cpu time spent up to now is 14.3 secs Computing kpt #: 236 total cpu time spent up to now is 14.4 secs Computing kpt #: 237 total cpu time spent up to now is 14.5 secs Computing kpt #: 238 total cpu time spent up to now is 14.6 secs Computing kpt #: 239 total cpu time spent up to now is 14.7 secs Computing kpt #: 240 total cpu time spent up to now is 14.7 secs Computing kpt #: 241 total cpu time spent up to now is 14.9 secs Computing kpt #: 242 total cpu time spent up to now is 15.0 secs Computing kpt #: 243 total cpu time spent up to now is 15.2 secs Computing kpt #: 244 total cpu time spent up to now is 15.3 secs Computing kpt #: 245 total cpu time spent up to now is 15.4 secs Computing kpt #: 246 total cpu time spent up to now is 15.5 secs Computing kpt #: 247 total cpu time spent up to now is 15.6 secs Computing kpt #: 248 total cpu time spent up to now is 15.7 secs Computing kpt #: 249 total cpu time spent up to now is 15.8 secs Computing kpt #: 250 total cpu time spent up to now is 15.9 secs Computing kpt #: 251 total cpu time spent up to now is 16.0 secs Computing kpt #: 252 total cpu time spent up to now is 16.1 secs Computing kpt #: 253 total cpu time spent up to now is 16.3 secs Computing kpt #: 254 total cpu time spent up to now is 16.4 secs Computing kpt #: 255 total cpu time spent up to now is 16.4 secs Computing kpt #: 256 total cpu time spent up to now is 16.5 secs Computing kpt #: 257 total cpu time spent up to now is 16.6 secs Computing kpt #: 258 total cpu time spent up to now is 16.6 secs Computing kpt #: 259 total cpu time spent up to now is 16.7 secs Computing kpt #: 260 total cpu time spent up to now is 16.8 secs Computing kpt #: 261 total cpu time spent up to now is 16.8 secs Computing kpt #: 262 total cpu time spent up to now is 16.9 secs Computing kpt #: 263 total cpu time spent up to now is 16.9 secs Computing kpt #: 264 total cpu time spent up to now is 17.0 secs Computing kpt #: 265 total cpu time spent up to now is 17.0 secs Computing kpt #: 266 total cpu time spent up to now is 17.1 secs Computing kpt #: 267 total cpu time spent up to now is 17.2 secs Computing kpt #: 268 total cpu time spent up to now is 17.2 secs Computing kpt #: 269 total cpu time spent up to now is 17.3 secs Computing kpt #: 270 total cpu time spent up to now is 17.3 secs Computing kpt #: 271 total cpu time spent up to now is 17.4 secs Computing kpt #: 272 total cpu time spent up to now is 17.4 secs Computing kpt #: 273 total cpu time spent up to now is 17.5 secs Computing kpt #: 274 total cpu time spent up to now is 17.5 secs Computing kpt #: 275 total cpu time spent up to now is 17.6 secs Computing kpt #: 276 total cpu time spent up to now is 17.6 secs Computing kpt #: 277 total cpu time spent up to now is 17.7 secs Computing kpt #: 278 total cpu time spent up to now is 17.7 secs Computing kpt #: 279 total cpu time spent up to now is 17.8 secs Computing kpt #: 280 total cpu time spent up to now is 17.8 secs Computing kpt #: 281 total cpu time spent up to now is 17.9 secs Computing kpt #: 282 total cpu time spent up to now is 17.9 secs Computing kpt #: 283 total cpu time spent up to now is 18.0 secs Computing kpt #: 284 total cpu time spent up to now is 18.0 secs Computing kpt #: 285 total cpu time spent up to now is 18.1 secs Computing kpt #: 286 total cpu time spent up to now is 18.1 secs Computing kpt #: 287 total cpu time spent up to now is 18.2 secs Computing kpt #: 288 total cpu time spent up to now is 18.2 secs Computing kpt #: 289 total cpu time spent up to now is 18.3 secs Computing kpt #: 290 total cpu time spent up to now is 18.3 secs Computing kpt #: 291 total cpu time spent up to now is 18.4 secs Computing kpt #: 292 total cpu time spent up to now is 18.4 secs Computing kpt #: 293 total cpu time spent up to now is 18.5 secs Computing kpt #: 294 total cpu time spent up to now is 18.5 secs Computing kpt #: 295 total cpu time spent up to now is 18.6 secs Computing kpt #: 296 total cpu time spent up to now is 18.6 secs Computing kpt #: 297 total cpu time spent up to now is 18.7 secs Computing kpt #: 298 total cpu time spent up to now is 18.7 secs Computing kpt #: 299 total cpu time spent up to now is 18.8 secs Computing kpt #: 300 total cpu time spent up to now is 18.8 secs Computing kpt #: 301 total cpu time spent up to now is 18.8 secs Computing kpt #: 302 total cpu time spent up to now is 18.9 secs Computing kpt #: 303 total cpu time spent up to now is 19.0 secs Computing kpt #: 304 total cpu time spent up to now is 19.0 secs Computing kpt #: 305 total cpu time spent up to now is 19.0 secs Computing kpt #: 306 total cpu time spent up to now is 19.1 secs Computing kpt #: 307 total cpu time spent up to now is 19.1 secs Computing kpt #: 308 total cpu time spent up to now is 19.2 secs Computing kpt #: 309 total cpu time spent up to now is 19.2 secs Computing kpt #: 310 total cpu time spent up to now is 19.3 secs Computing kpt #: 311 total cpu time spent up to now is 19.4 secs Computing kpt #: 312 total cpu time spent up to now is 19.5 secs Computing kpt #: 313 total cpu time spent up to now is 19.6 secs Computing kpt #: 314 total cpu time spent up to now is 19.7 secs Computing kpt #: 315 total cpu time spent up to now is 19.8 secs Computing kpt #: 316 total cpu time spent up to now is 19.8 secs Computing kpt #: 317 total cpu time spent up to now is 19.9 secs Computing kpt #: 318 total cpu time spent up to now is 20.0 secs Computing kpt #: 319 total cpu time spent up to now is 20.1 secs Computing kpt #: 320 total cpu time spent up to now is 20.2 secs Computing kpt #: 321 total cpu time spent up to now is 20.2 secs Computing kpt #: 322 total cpu time spent up to now is 20.3 secs Computing kpt #: 323 total cpu time spent up to now is 20.4 secs Computing kpt #: 324 total cpu time spent up to now is 20.5 secs Computing kpt #: 325 total cpu time spent up to now is 20.5 secs Computing kpt #: 326 total cpu time spent up to now is 20.6 secs Computing kpt #: 327 total cpu time spent up to now is 20.7 secs Computing kpt #: 328 total cpu time spent up to now is 20.8 secs Computing kpt #: 329 total cpu time spent up to now is 20.9 secs Computing kpt #: 330 total cpu time spent up to now is 21.0 secs Computing kpt #: 331 total cpu time spent up to now is 21.0 secs Computing kpt #: 332 total cpu time spent up to now is 21.1 secs Computing kpt #: 333 total cpu time spent up to now is 21.2 secs Computing kpt #: 334 total cpu time spent up to now is 21.3 secs Computing kpt #: 335 total cpu time spent up to now is 21.4 secs Computing kpt #: 336 total cpu time spent up to now is 21.5 secs Computing kpt #: 337 total cpu time spent up to now is 21.5 secs Computing kpt #: 338 total cpu time spent up to now is 21.6 secs Computing kpt #: 339 total cpu time spent up to now is 21.7 secs Computing kpt #: 340 total cpu time spent up to now is 21.7 secs Computing kpt #: 341 total cpu time spent up to now is 21.8 secs Computing kpt #: 342 total cpu time spent up to now is 21.9 secs Computing kpt #: 343 total cpu time spent up to now is 21.9 secs Computing kpt #: 344 total cpu time spent up to now is 22.0 secs Computing kpt #: 345 total cpu time spent up to now is 22.1 secs Computing kpt #: 346 total cpu time spent up to now is 22.2 secs Computing kpt #: 347 total cpu time spent up to now is 22.2 secs Computing kpt #: 348 total cpu time spent up to now is 22.3 secs Computing kpt #: 349 total cpu time spent up to now is 22.4 secs Computing kpt #: 350 total cpu time spent up to now is 22.5 secs Computing kpt #: 351 total cpu time spent up to now is 22.6 secs Computing kpt #: 352 total cpu time spent up to now is 22.6 secs Computing kpt #: 353 total cpu time spent up to now is 22.7 secs Computing kpt #: 354 total cpu time spent up to now is 22.8 secs Computing kpt #: 355 total cpu time spent up to now is 22.9 secs Computing kpt #: 356 total cpu time spent up to now is 23.0 secs Computing kpt #: 357 total cpu time spent up to now is 23.1 secs Computing kpt #: 358 total cpu time spent up to now is 23.2 secs Computing kpt #: 359 total cpu time spent up to now is 23.2 secs Computing kpt #: 360 total cpu time spent up to now is 23.3 secs Computing kpt #: 361 total cpu time spent up to now is 23.4 secs Computing kpt #: 362 total cpu time spent up to now is 23.5 secs Computing kpt #: 363 total cpu time spent up to now is 23.6 secs Computing kpt #: 364 total cpu time spent up to now is 23.7 secs ethr = 1.00E-07, avg # of iterations = 14.5 total cpu time spent up to now is 23.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2273 PWs) bands (ev): -16.1640 -16.1640 -15.8402 -15.8402 -5.1358 -5.1358 -3.9247 -3.9247 -3.9105 -3.9105 -3.7979 -3.7979 -3.7769 -3.7769 -3.7749 -3.7749 2.8574 2.8574 k = 0.0100 0.0058-0.0000 ( 2261 PWs) bands (ev): -16.1637 -16.1637 -15.8400 -15.8400 -5.1354 -5.1354 -3.9252 -3.9252 -3.9110 -3.9110 -3.7984 -3.7984 -3.7776 -3.7776 -3.7752 -3.7752 2.8597 2.8597 k = 0.0200 0.0115-0.0000 ( 2253 PWs) bands (ev): -16.1630 -16.1630 -15.8397 -15.8397 -5.1339 -5.1339 -3.9274 -3.9274 -3.9130 -3.9130 -3.8000 -3.8000 -3.7796 -3.7796 -3.7755 -3.7755 2.8666 2.8666 k = 0.0300 0.0173-0.0000 ( 2255 PWs) bands (ev): -16.1616 -16.1616 -15.8390 -15.8390 -5.1316 -5.1316 -3.9314 -3.9314 -3.9159 -3.9159 -3.8034 -3.8034 -3.7827 -3.7827 -3.7761 -3.7761 2.8781 2.8781 k = 0.0400 0.0231-0.0000 ( 2249 PWs) bands (ev): -16.1598 -16.1598 -15.8382 -15.8382 -5.1282 -5.1282 -3.9376 -3.9376 -3.9193 -3.9193 -3.8092 -3.8092 -3.7858 -3.7858 -3.7769 -3.7769 2.8941 2.8941 k = 0.0500 0.0289-0.0000 ( 2249 PWs) bands (ev): -16.1575 -16.1575 -15.8371 -15.8371 -5.1240 -5.1240 -3.9461 -3.9461 -3.9230 -3.9230 -3.8180 -3.8180 -3.7886 -3.7886 -3.7779 -3.7779 2.9146 2.9146 k = 0.0600 0.0346-0.0000 ( 2249 PWs) bands (ev): -16.1546 -16.1546 -15.8357 -15.8357 -5.1188 -5.1188 -3.9570 -3.9570 -3.9271 -3.9271 -3.8296 -3.8296 -3.7909 -3.7909 -3.7791 -3.7791 2.9395 2.9395 k = 0.0700 0.0404-0.0000 ( 2247 PWs) bands (ev): -16.1513 -16.1513 -15.8341 -15.8341 -5.1126 -5.1126 -3.9701 -3.9701 -3.9314 -3.9314 -3.8438 -3.8438 -3.7930 -3.7930 -3.7805 -3.7805 2.9687 2.9687 k = 0.0800 0.0462-0.0000 ( 2243 PWs) bands (ev): -16.1475 -16.1475 -15.8324 -15.8324 -5.1056 -5.1056 -3.9854 -3.9854 -3.9362 -3.9362 -3.8601 -3.8601 -3.7950 -3.7950 -3.7821 -3.7821 3.0021 3.0021 k = 0.0900 0.0520-0.0000 ( 2243 PWs) bands (ev): -16.1432 -16.1432 -15.8304 -15.8304 -5.0977 -5.0977 -4.0028 -4.0028 -3.9414 -3.9414 -3.8784 -3.8784 -3.7971 -3.7971 -3.7840 -3.7840 3.0396 3.0396 k = 0.1000 0.0577-0.0000 ( 2247 PWs) bands (ev): -16.1384 -16.1384 -15.8282 -15.8282 -5.0889 -5.0889 -4.0221 -4.0221 -3.9470 -3.9470 -3.8983 -3.8983 -3.7994 -3.7994 -3.7862 -3.7862 3.0810 3.0810 k = 0.1100 0.0635-0.0000 ( 2235 PWs) bands (ev): -16.1332 -16.1332 -15.8258 -15.8258 -5.0792 -5.0792 -4.0431 -4.0431 -3.9531 -3.9531 -3.9196 -3.9196 -3.8018 -3.8018 -3.7885 -3.7885 3.1264 3.1264 k = 0.1200 0.0693-0.0000 ( 2231 PWs) bands (ev): -16.1275 -16.1275 -15.8232 -15.8232 -5.0687 -5.0687 -4.0660 -4.0660 -3.9601 -3.9601 -3.9418 -3.9418 -3.8045 -3.8045 -3.7910 -3.7910 3.1754 3.1754 k = 0.1300 0.0751-0.0000 ( 2227 PWs) bands (ev): -16.1215 -16.1215 -15.8205 -15.8205 -5.0574 -5.0574 -4.0907 -4.0907 -3.9712 -3.9712 -3.9614 -3.9614 -3.8074 -3.8074 -3.7938 -3.7938 3.2280 3.2280 k = 0.1400 0.0808-0.0000 ( 2223 PWs) bands (ev): -16.1150 -16.1150 -15.8176 -15.8176 -5.0452 -5.0452 -4.1171 -4.1171 -3.9934 -3.9934 -3.9711 -3.9711 -3.8106 -3.8106 -3.7968 -3.7968 3.2840 3.2840 k = 0.1500 0.0866-0.0000 ( 2223 PWs) bands (ev): -16.1081 -16.1081 -15.8146 -15.8146 -5.0323 -5.0323 -4.1450 -4.1450 -4.0188 -4.0188 -3.9789 -3.9789 -3.8140 -3.8140 -3.8000 -3.8000 3.3433 3.3433 k = 0.1600 0.0924-0.0000 ( 2223 PWs) bands (ev): -16.1009 -16.1009 -15.8115 -15.8115 -5.0187 -5.0187 -4.1743 -4.1743 -4.0453 -4.0453 -3.9866 -3.9866 -3.8177 -3.8177 -3.8034 -3.8034 3.4057 3.4057 k = 0.1700 0.0981-0.0000 ( 2219 PWs) bands (ev): -16.0933 -16.0933 -15.8082 -15.8082 -5.0043 -5.0043 -4.2048 -4.2048 -4.0724 -4.0724 -3.9944 -3.9944 -3.8217 -3.8217 -3.8069 -3.8069 3.4711 3.4711 k = 0.1800 0.1039-0.0000 ( 2221 PWs) bands (ev): -16.0855 -16.0855 -15.8049 -15.8049 -4.9893 -4.9893 -4.2366 -4.2366 -4.1000 -4.1000 -4.0024 -4.0024 -3.8261 -3.8261 -3.8106 -3.8106 3.5394 3.5394 k = 0.1900 0.1097-0.0000 ( 2221 PWs) bands (ev): -16.0773 -16.0773 -15.8015 -15.8015 -4.9737 -4.9737 -4.2691 -4.2691 -4.1280 -4.1280 -4.0105 -4.0105 -3.8307 -3.8307 -3.8144 -3.8144 3.6103 3.6103 k = 0.2000 0.1155-0.0000 ( 2225 PWs) bands (ev): -16.0688 -16.0688 -15.7981 -15.7981 -4.9573 -4.9573 -4.3026 -4.3026 -4.1562 -4.1562 -4.0187 -4.0187 -3.8358 -3.8358 -3.8184 -3.8184 3.6838 3.6838 k = 0.2100 0.1212-0.0000 ( 2225 PWs) bands (ev): -16.0601 -16.0601 -15.7947 -15.7947 -4.9405 -4.9405 -4.3367 -4.3367 -4.1846 -4.1846 -4.0271 -4.0271 -3.8411 -3.8411 -3.8225 -3.8225 3.7596 3.7596 k = 0.2200 0.1270-0.0000 ( 2229 PWs) bands (ev): -16.0512 -16.0512 -15.7912 -15.7912 -4.9230 -4.9230 -4.3712 -4.3712 -4.2131 -4.2131 -4.0355 -4.0355 -3.8469 -3.8469 -3.8267 -3.8267 3.8377 3.8377 k = 0.2300 0.1328-0.0000 ( 2227 PWs) bands (ev): -16.0421 -16.0421 -15.7878 -15.7878 -4.9051 -4.9051 -4.4058 -4.4058 -4.2416 -4.2416 -4.0439 -4.0439 -3.8529 -3.8529 -3.8309 -3.8309 3.9180 3.9180 k = 0.2400 0.1386-0.0000 ( 2227 PWs) bands (ev): -16.0328 -16.0328 -15.7844 -15.7844 -4.8867 -4.8867 -4.4407 -4.4407 -4.2700 -4.2700 -4.0523 -4.0523 -3.8593 -3.8593 -3.8352 -3.8352 4.0002 4.0002 k = 0.2500 0.1443-0.0000 ( 2225 PWs) bands (ev): -16.0234 -16.0234 -15.7810 -15.7810 -4.8678 -4.8678 -4.4755 -4.4755 -4.2981 -4.2981 -4.0607 -4.0607 -3.8661 -3.8661 -3.8395 -3.8395 4.0842 4.0842 k = 0.2600 0.1501-0.0000 ( 2225 PWs) bands (ev): -16.0139 -16.0139 -15.7777 -15.7777 -4.8486 -4.8486 -4.5102 -4.5102 -4.3259 -4.3259 -4.0691 -4.0691 -3.8733 -3.8733 -3.8438 -3.8438 4.1701 4.1701 k = 0.2700 0.1559-0.0000 ( 2224 PWs) bands (ev): -16.0043 -16.0043 -15.7745 -15.7745 -4.8291 -4.8291 -4.5445 -4.5445 -4.3533 -4.3533 -4.0773 -4.0773 -3.8808 -3.8808 -3.8480 -3.8480 4.2575 4.2575 k = 0.2800 0.1617-0.0000 ( 2224 PWs) bands (ev): -15.9947 -15.9947 -15.7714 -15.7714 -4.8093 -4.8093 -4.5784 -4.5784 -4.3803 -4.3803 -4.0854 -4.0854 -3.8887 -3.8887 -3.8523 -3.8523 4.3465 4.3465 k = 0.2900 0.1674-0.0000 ( 2224 PWs) bands (ev): -15.9850 -15.9850 -15.7685 -15.7685 -4.7892 -4.7892 -4.6117 -4.6117 -4.4068 -4.4068 -4.0934 -4.0934 -3.8969 -3.8969 -3.8565 -3.8565 4.4369 4.4369 k = 0.3000 0.1732-0.0000 ( 2224 PWs) bands (ev): -15.9754 -15.9754 -15.7657 -15.7657 -4.7690 -4.7690 -4.6442 -4.6442 -4.4326 -4.4326 -4.1012 -4.1012 -3.9054 -3.9054 -3.8606 -3.8606 4.5286 4.5286 k = 0.3100 0.1790-0.0000 ( 2228 PWs) bands (ev): -15.9658 -15.9658 -15.7630 -15.7630 -4.7488 -4.7488 -4.6758 -4.6758 -4.4577 -4.4577 -4.1088 -4.1088 -3.9143 -3.9143 -3.8648 -3.8648 4.6215 4.6215 k = 0.3200 0.1848-0.0000 ( 2232 PWs) bands (ev): -15.9564 -15.9564 -15.7606 -15.7606 -4.7288 -4.7288 -4.7064 -4.7064 -4.4820 -4.4820 -4.1161 -4.1161 -3.9236 -3.9236 -3.8688 -3.8688 4.7155 4.7155 k = 0.3300 0.1905-0.0000 ( 2238 PWs) bands (ev): -15.9470 -15.9470 -15.7583 -15.7583 -4.7370 -4.7370 -4.7077 -4.7077 -4.5055 -4.5055 -4.1232 -4.1232 -3.9331 -3.9331 -3.8727 -3.8727 4.8106 4.8106 k = 0.3400 0.1963-0.0000 ( 2234 PWs) bands (ev): -15.9378 -15.9378 -15.7563 -15.7563 -4.7653 -4.7653 -4.6877 -4.6877 -4.5279 -4.5279 -4.1301 -4.1301 -3.9428 -3.9428 -3.8765 -3.8765 4.9066 4.9066 k = 0.3500 0.2021-0.0000 ( 2234 PWs) bands (ev): -15.9289 -15.9289 -15.7544 -15.7544 -4.7925 -4.7925 -4.6677 -4.6677 -4.5493 -4.5493 -4.1366 -4.1366 -3.9528 -3.9528 -3.8800 -3.8800 5.0036 5.0036 k = 0.3600 0.2078-0.0000 ( 2238 PWs) bands (ev): -15.9201 -15.9201 -15.7528 -15.7528 -4.8184 -4.8184 -4.6481 -4.6481 -4.5697 -4.5697 -4.1428 -4.1428 -3.9630 -3.9630 -3.8835 -3.8835 5.1013 5.1013 k = 0.3700 0.2136-0.0000 ( 2238 PWs) bands (ev): -15.9117 -15.9117 -15.7514 -15.7514 -4.8430 -4.8430 -4.6290 -4.6290 -4.5886 -4.5886 -4.1487 -4.1487 -3.9732 -3.9732 -3.8868 -3.8868 5.1998 5.1998 k = 0.3800 0.2194-0.0000 ( 2238 PWs) bands (ev): -15.9035 -15.9035 -15.7503 -15.7503 -4.8660 -4.8660 -4.6141 -4.6141 -4.6027 -4.6027 -4.1542 -4.1542 -3.9836 -3.9836 -3.8899 -3.8899 5.2990 5.2990 k = 0.3900 0.2252-0.0000 ( 2242 PWs) bands (ev): -15.8957 -15.8957 -15.7493 -15.7493 -4.8874 -4.8874 -4.6255 -4.6255 -4.5898 -4.5898 -4.1594 -4.1594 -3.9939 -3.9939 -3.8928 -3.8928 5.3988 5.3988 k = 0.4000 0.2309-0.0000 ( 2240 PWs) bands (ev): -15.8883 -15.8883 -15.7486 -15.7486 -4.9072 -4.9072 -4.6406 -4.6406 -4.5724 -4.5724 -4.1641 -4.1641 -4.0042 -4.0042 -3.8955 -3.8955 5.4993 5.4993 k = 0.4100 0.2367-0.0000 ( 2238 PWs) bands (ev): -15.8814 -15.8814 -15.7481 -15.7481 -4.9252 -4.9252 -4.6547 -4.6547 -4.5556 -4.5556 -4.1685 -4.1685 -4.0142 -4.0142 -3.8980 -3.8980 5.6003 5.6003 k = 0.4200 0.2425-0.0000 ( 2242 PWs) bands (ev): -15.8750 -15.8750 -15.7478 -15.7478 -4.9416 -4.9416 -4.6675 -4.6675 -4.5397 -4.5397 -4.1724 -4.1724 -4.0240 -4.0240 -3.9003 -3.9003 5.7018 5.7018 k = 0.4300 0.2483-0.0000 ( 2242 PWs) bands (ev): -15.8691 -15.8691 -15.7477 -15.7477 -4.9561 -4.9561 -4.6789 -4.6789 -4.5249 -4.5249 -4.1758 -4.1758 -4.0332 -4.0332 -3.9023 -3.9023 5.8038 5.8038 k = 0.4400 0.2540-0.0000 ( 2234 PWs) bands (ev): -15.8638 -15.8638 -15.7477 -15.7477 -4.9688 -4.9688 -4.6888 -4.6888 -4.5113 -4.5113 -4.1788 -4.1788 -4.0418 -4.0418 -3.9041 -3.9041 5.9063 5.9063 k = 0.4500 0.2598-0.0000 ( 2234 PWs) bands (ev): -15.8593 -15.8593 -15.7477 -15.7477 -4.9795 -4.9795 -4.6973 -4.6973 -4.4994 -4.4994 -4.1814 -4.1814 -4.0495 -4.0495 -3.9056 -3.9056 6.0091 6.0091 k = 0.4600 0.2656-0.0000 ( 2238 PWs) bands (ev): -15.8554 -15.8554 -15.7479 -15.7479 -4.9884 -4.9884 -4.7043 -4.7043 -4.4892 -4.4892 -4.1835 -4.1835 -4.0563 -4.0563 -3.9068 -3.9068 6.1123 6.1123 k = 0.4700 0.2714-0.0000 ( 2230 PWs) bands (ev): -15.8523 -15.8523 -15.7481 -15.7481 -4.9953 -4.9953 -4.7097 -4.7097 -4.4810 -4.4810 -4.1851 -4.1851 -4.0618 -4.0618 -3.9077 -3.9077 6.2157 6.2157 k = 0.4800 0.2771-0.0000 ( 2238 PWs) bands (ev): -15.8501 -15.8501 -15.7482 -15.7482 -5.0003 -5.0003 -4.7136 -4.7136 -4.4750 -4.4750 -4.1863 -4.1863 -4.0660 -4.0660 -3.9084 -3.9084 6.3189 6.3189 k = 0.4900 0.2829-0.0000 ( 2238 PWs) bands (ev): -15.8487 -15.8487 -15.7483 -15.7483 -5.0032 -5.0032 -4.7159 -4.7159 -4.4714 -4.4714 -4.1870 -4.1870 -4.0685 -4.0685 -3.9089 -3.9089 6.4200 6.4200 k = 0.5000 0.2887-0.0000 ( 2236 PWs) bands (ev): -15.8483 -15.8483 -15.7484 -15.7484 -5.0041 -5.0041 -4.7167 -4.7167 -4.4701 -4.4701 -4.1873 -4.1873 -4.0693 -4.0693 -3.9090 -3.9090 6.4914 6.4914 k = 0.5000 0.2887-0.0000 ( 2236 PWs) bands (ev): -15.8483 -15.8483 -15.7484 -15.7484 -5.0041 -5.0041 -4.7167 -4.7167 -4.4701 -4.4701 -4.1873 -4.1873 -4.0693 -4.0693 -3.9090 -3.9090 6.4914 6.4914 k = 0.4943 0.2986-0.0000 ( 2240 PWs) bands (ev): -15.8482 -15.8482 -15.7484 -15.7484 -5.0038 -5.0038 -4.7164 -4.7164 -4.4698 -4.4698 -4.1881 -4.1881 -4.0695 -4.0695 -3.9100 -3.9100 6.4921 6.4922 k = 0.4885 0.3086-0.0000 ( 2240 PWs) bands (ev): -15.8478 -15.8478 -15.7483 -15.7483 -5.0025 -5.0025 -4.7153 -4.7153 -4.4689 -4.4689 -4.1909 -4.1909 -4.0700 -4.0700 -3.9127 -3.9127 6.4945 6.4945 k = 0.4828 0.3185-0.0000 ( 2244 PWs) bands (ev): -15.8471 -15.8471 -15.7483 -15.7483 -5.0004 -5.0004 -4.7135 -4.7135 -4.4673 -4.4673 -4.1953 -4.1953 -4.0709 -4.0709 -3.9172 -3.9172 6.4985 6.4985 k = 0.4770 0.3285-0.0000 ( 2240 PWs) bands (ev): -15.8462 -15.8462 -15.7483 -15.7483 -4.9974 -4.9974 -4.7111 -4.7111 -4.4651 -4.4651 -4.2014 -4.2014 -4.0722 -4.0722 -3.9234 -3.9234 6.5040 6.5040 k = 0.4713 0.3384-0.0000 ( 2240 PWs) bands (ev): -15.8451 -15.8451 -15.7483 -15.7483 -4.9936 -4.9936 -4.7079 -4.7079 -4.4623 -4.4623 -4.2091 -4.2091 -4.0738 -4.0738 -3.9314 -3.9314 6.5110 6.5110 k = 0.4655 0.3484-0.0000 ( 2240 PWs) bands (ev): -15.8437 -15.8437 -15.7482 -15.7482 -4.9890 -4.9890 -4.7041 -4.7041 -4.4589 -4.4589 -4.2184 -4.2184 -4.0758 -4.0758 -3.9410 -3.9410 6.5195 6.5195 k = 0.4598 0.3584-0.0000 ( 2236 PWs) bands (ev): -15.8421 -15.8421 -15.7482 -15.7482 -4.9836 -4.9836 -4.6995 -4.6995 -4.4548 -4.4548 -4.2292 -4.2292 -4.0782 -4.0782 -3.9522 -3.9522 6.5294 6.5294 k = 0.4540 0.3683-0.0000 ( 2236 PWs) bands (ev): -15.8402 -15.8402 -15.7482 -15.7482 -4.9773 -4.9773 -4.6944 -4.6944 -4.4502 -4.4502 -4.2415 -4.2415 -4.0810 -4.0810 -3.9649 -3.9649 6.5408 6.5408 k = 0.4483 0.3783-0.0000 ( 2236 PWs) bands (ev): -15.8382 -15.8382 -15.7482 -15.7482 -4.9703 -4.9703 -4.6885 -4.6885 -4.4450 -4.4450 -4.2552 -4.2552 -4.0841 -4.0841 -3.9790 -3.9790 6.5534 6.5534 k = 0.4425 0.3882-0.0000 ( 2232 PWs) bands (ev): -15.8359 -15.8359 -15.7483 -15.7483 -4.9626 -4.9626 -4.6821 -4.6821 -4.4392 -4.4392 -4.2700 -4.2700 -4.0876 -4.0876 -3.9944 -3.9944 6.5674 6.5674 k = 0.4368 0.3982-0.0000 ( 2236 PWs) bands (ev): -15.8334 -15.8334 -15.7484 -15.7484 -4.9542 -4.9542 -4.6751 -4.6751 -4.4330 -4.4330 -4.2860 -4.2860 -4.0917 -4.0917 -4.0110 -4.0110 6.5825 6.5825 k = 0.4310 0.4081-0.0000 ( 2238 PWs) bands (ev): -15.8308 -15.8308 -15.7485 -15.7485 -4.9450 -4.9450 -4.6676 -4.6676 -4.4261 -4.4261 -4.3028 -4.3028 -4.0963 -4.0963 -4.0286 -4.0286 6.5988 6.5988 k = 0.4253 0.4181-0.0000 ( 2238 PWs) bands (ev): -15.8279 -15.8279 -15.7488 -15.7488 -4.9353 -4.9353 -4.6596 -4.6596 -4.4188 -4.4188 -4.3206 -4.3206 -4.1012 -4.1012 -4.0471 -4.0471 6.6162 6.6162 k = 0.4195 0.4280-0.0000 ( 2238 PWs) bands (ev): -15.8249 -15.8249 -15.7491 -15.7491 -4.9249 -4.9249 -4.6511 -4.6511 -4.4110 -4.4110 -4.3389 -4.3389 -4.1068 -4.1068 -4.0662 -4.0662 6.6346 6.6346 k = 0.4138 0.4380-0.0000 ( 2234 PWs) bands (ev): -15.8218 -15.8218 -15.7495 -15.7495 -4.9140 -4.9140 -4.6421 -4.6421 -4.4029 -4.4029 -4.3577 -4.3577 -4.1130 -4.1130 -4.0857 -4.0857 6.6539 6.6539 k = 0.4080 0.4479-0.0000 ( 2226 PWs) bands (ev): -15.8185 -15.8185 -15.7500 -15.7500 -4.9026 -4.9026 -4.6329 -4.6329 -4.3952 -4.3952 -4.3757 -4.3757 -4.1208 -4.1208 -4.1044 -4.1044 6.6741 6.6741 k = 0.4023 0.4579-0.0000 ( 2228 PWs) bands (ev): -15.8152 -15.8152 -15.7506 -15.7506 -4.8908 -4.8908 -4.6233 -4.6233 -4.3999 -4.3999 -4.3813 -4.3813 -4.1334 -4.1334 -4.1193 -4.1193 6.6951 6.6951 k = 0.3966 0.4679-0.0000 ( 2224 PWs) bands (ev): -15.8117 -15.8117 -15.7513 -15.7513 -4.8786 -4.8786 -4.6136 -4.6136 -4.4180 -4.4180 -4.3729 -4.3729 -4.1518 -4.1518 -4.1289 -4.1289 6.7168 6.7168 k = 0.3908 0.4778-0.0000 ( 2226 PWs) bands (ev): -15.8081 -15.8081 -15.7522 -15.7522 -4.8663 -4.8663 -4.6038 -4.6038 -4.4371 -4.4371 -4.3631 -4.3631 -4.1718 -4.1718 -4.1373 -4.1373 6.7390 6.7390 k = 0.3851 0.4878-0.0000 ( 2230 PWs) bands (ev): -15.8045 -15.8045 -15.7533 -15.7533 -4.8539 -4.8539 -4.5940 -4.5940 -4.4558 -4.4558 -4.3526 -4.3526 -4.1919 -4.1919 -4.1458 -4.1458 6.7618 6.7618 k = 0.3793 0.4977-0.0000 ( 2229 PWs) bands (ev): -15.8009 -15.8009 -15.7545 -15.7545 -4.8416 -4.8416 -4.5845 -4.5845 -4.4738 -4.4738 -4.3417 -4.3417 -4.2116 -4.2116 -4.1546 -4.1546 6.7849 6.7849 k = 0.3736 0.5077-0.0000 ( 2237 PWs) bands (ev): -15.7972 -15.7972 -15.7559 -15.7559 -4.8296 -4.8296 -4.5754 -4.5754 -4.4908 -4.4908 -4.3304 -4.3304 -4.2306 -4.2306 -4.1639 -4.1639 6.8081 6.8081 k = 0.3678 0.5176-0.0000 ( 2233 PWs) bands (ev): -15.7935 -15.7935 -15.7575 -15.7575 -4.8181 -4.8181 -4.5670 -4.5670 -4.5063 -4.5063 -4.3188 -4.3188 -4.2482 -4.2482 -4.1736 -4.1736 6.8311 6.8311 k = 0.3621 0.5276-0.0000 ( 2233 PWs) bands (ev): -15.7898 -15.7898 -15.7594 -15.7594 -4.8075 -4.8075 -4.5599 -4.5599 -4.5199 -4.5199 -4.3070 -4.3070 -4.2641 -4.2641 -4.1838 -4.1838 6.8536 6.8536 k = 0.3563 0.5375-0.0000 ( 2237 PWs) bands (ev): -15.7862 -15.7862 -15.7615 -15.7615 -4.7982 -4.7982 -4.5545 -4.5545 -4.5307 -4.5307 -4.2951 -4.2951 -4.2776 -4.2776 -4.1946 -4.1946 6.8749 6.8749 k = 0.3506 0.5475-0.0000 ( 2241 PWs) bands (ev): -15.7826 -15.7826 -15.7638 -15.7638 -4.7906 -4.7906 -4.5520 -4.5520 -4.5376 -4.5376 -4.2909 -4.2909 -4.2807 -4.2807 -4.2059 -4.2059 6.8944 6.8944 k = 0.3448 0.5574-0.0000 ( 2239 PWs) bands (ev): -15.7791 -15.7791 -15.7664 -15.7664 -4.7849 -4.7849 -4.5528 -4.5528 -4.5400 -4.5400 -4.2984 -4.2984 -4.2688 -4.2688 -4.2177 -4.2177 6.9108 6.9108 k = 0.3391 0.5674-0.0000 ( 2231 PWs) bands (ev): -15.7756 -15.7756 -15.7692 -15.7692 -4.7815 -4.7815 -4.5540 -4.5540 -4.5407 -4.5407 -4.3032 -4.3032 -4.2560 -4.2560 -4.2300 -4.2300 6.9224 6.9224 k = 0.3333 0.5774-0.0000 ( 2235 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7805 -4.7805 -4.5541 -4.5541 -4.5413 -4.5413 -4.3049 -4.3049 -4.2432 -4.2432 -4.2427 -4.2427 6.9269 6.9269 k = 0.3333 0.5774-0.0000 ( 2235 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7805 -4.7805 -4.5541 -4.5541 -4.5413 -4.5413 -4.3049 -4.3049 -4.2432 -4.2432 -4.2427 -4.2427 6.9269 6.9269 k = 0.3276 0.5674-0.0000 ( 2231 PWs) bands (ev): -15.7757 -15.7757 -15.7691 -15.7691 -4.7814 -4.7814 -4.5552 -4.5552 -4.5395 -4.5395 -4.3033 -4.3033 -4.2563 -4.2563 -4.2296 -4.2296 6.9214 6.9214 k = 0.3218 0.5574-0.0000 ( 2241 PWs) bands (ev): -15.7794 -15.7794 -15.7661 -15.7661 -4.7840 -4.7840 -4.5596 -4.5596 -4.5332 -4.5332 -4.2990 -4.2990 -4.2702 -4.2702 -4.2163 -4.2163 6.9026 6.9026 k = 0.3161 0.5475-0.0000 ( 2241 PWs) bands (ev): -15.7835 -15.7835 -15.7632 -15.7632 -4.7877 -4.7877 -4.5662 -4.5662 -4.5233 -4.5233 -4.2931 -4.2931 -4.2836 -4.2836 -4.2029 -4.2029 6.8686 6.8686 k = 0.3103 0.5375-0.0000 ( 2237 PWs) bands (ev): -15.7878 -15.7878 -15.7604 -15.7604 -4.7919 -4.7919 -4.5738 -4.5738 -4.5109 -4.5109 -4.3009 -4.3009 -4.2817 -4.2817 -4.1893 -4.1893 6.8194 6.8194 k = 0.3046 0.5276-0.0000 ( 2241 PWs) bands (ev): -15.7924 -15.7924 -15.7579 -15.7579 -4.7962 -4.7962 -4.5819 -4.5819 -4.4969 -4.4969 -4.3162 -4.3162 -4.2714 -4.2714 -4.1758 -4.1758 6.7566 6.7566 k = 0.2989 0.5176-0.0000 ( 2245 PWs) bands (ev): -15.7974 -15.7974 -15.7555 -15.7555 -4.8002 -4.8002 -4.5901 -4.5901 -4.4815 -4.4815 -4.3322 -4.3322 -4.2595 -4.2595 -4.1622 -4.1622 6.6829 6.6829 k = 0.2931 0.5077-0.0000 ( 2245 PWs) bands (ev): -15.8027 -15.8027 -15.7534 -15.7534 -4.8035 -4.8035 -4.5977 -4.5977 -4.4650 -4.4650 -4.3487 -4.3487 -4.2465 -4.2465 -4.1486 -4.1486 6.6012 6.6012 k = 0.2874 0.4977-0.0000 ( 2249 PWs) bands (ev): -15.8083 -15.8083 -15.7515 -15.7515 -4.8059 -4.8059 -4.6047 -4.6047 -4.4480 -4.4480 -4.3657 -4.3657 -4.2328 -4.2328 -4.1351 -4.1351 6.5134 6.5134 k = 0.2816 0.4878-0.0000 ( 2249 PWs) bands (ev): -15.8142 -15.8142 -15.7498 -15.7498 -4.8073 -4.8073 -4.6109 -4.6109 -4.4305 -4.4305 -4.3829 -4.3829 -4.2185 -4.2185 -4.1216 -4.1216 6.4213 6.4213 k = 0.2759 0.4778-0.0000 ( 2247 PWs) bands (ev): -15.8205 -15.8205 -15.7484 -15.7484 -4.8073 -4.8073 -4.6160 -4.6160 -4.4143 -4.4143 -4.3989 -4.3989 -4.2037 -4.2037 -4.1082 -4.1082 6.3259 6.3259 k = 0.2701 0.4679-0.0000 ( 2245 PWs) bands (ev): -15.8270 -15.8270 -15.7472 -15.7472 -4.8059 -4.8059 -4.6200 -4.6200 -4.4214 -4.4214 -4.3918 -4.3918 -4.1886 -4.1886 -4.0948 -4.0948 6.2282 6.2282 k = 0.2644 0.4579-0.0000 ( 2245 PWs) bands (ev): -15.8339 -15.8339 -15.7462 -15.7462 -4.8031 -4.8031 -4.6227 -4.6227 -4.4396 -4.4396 -4.3739 -4.3739 -4.1734 -4.1734 -4.0816 -4.0816 6.1288 6.1288 k = 0.2586 0.4479-0.0000 ( 2237 PWs) bands (ev): -15.8411 -15.8411 -15.7455 -15.7455 -4.7987 -4.7987 -4.6240 -4.6240 -4.4585 -4.4585 -4.3554 -4.3554 -4.1580 -4.1580 -4.0685 -4.0685 6.0281 6.0281 k = 0.2529 0.4380-0.0000 ( 2245 PWs) bands (ev): -15.8485 -15.8485 -15.7451 -15.7451 -4.7928 -4.7928 -4.6240 -4.6240 -4.4780 -4.4780 -4.3368 -4.3368 -4.1426 -4.1426 -4.0557 -4.0557 5.9265 5.9265 k = 0.2471 0.4280-0.0000 ( 2245 PWs) bands (ev): -15.8563 -15.8563 -15.7450 -15.7450 -4.7852 -4.7852 -4.6225 -4.6225 -4.4978 -4.4978 -4.3182 -4.3182 -4.1272 -4.1272 -4.0430 -4.0430 5.8244 5.8244 k = 0.2414 0.4181-0.0000 ( 2245 PWs) bands (ev): -15.8643 -15.8643 -15.7451 -15.7451 -4.7759 -4.7759 -4.6195 -4.6195 -4.5179 -4.5179 -4.2998 -4.2998 -4.1118 -4.1118 -4.0305 -4.0305 5.7221 5.7221 k = 0.2356 0.4081-0.0000 ( 2243 PWs) bands (ev): -15.8726 -15.8726 -15.7455 -15.7455 -4.7648 -4.7648 -4.6151 -4.6151 -4.5382 -4.5382 -4.2815 -4.2815 -4.0966 -4.0966 -4.0183 -4.0183 5.6196 5.6196 k = 0.2299 0.3982-0.0000 ( 2239 PWs) bands (ev): -15.8811 -15.8811 -15.7461 -15.7461 -4.7521 -4.7521 -4.6093 -4.6093 -4.5585 -4.5585 -4.2634 -4.2634 -4.0816 -4.0816 -4.0062 -4.0062 5.5173 5.5173 k = 0.2241 0.3882-0.0000 ( 2239 PWs) bands (ev): -15.8898 -15.8898 -15.7470 -15.7470 -4.7378 -4.7378 -4.6027 -4.6027 -4.5784 -4.5784 -4.2456 -4.2456 -4.0667 -4.0667 -3.9945 -3.9945 5.4152 5.4152 k = 0.2184 0.3783-0.0000 ( 2235 PWs) bands (ev): -15.8988 -15.8988 -15.7481 -15.7481 -4.7219 -4.7219 -4.6042 -4.6042 -4.5888 -4.5888 -4.2280 -4.2280 -4.0521 -4.0521 -3.9830 -3.9830 5.3135 5.3135 k = 0.2126 0.3683-0.0000 ( 2239 PWs) bands (ev): -15.9079 -15.9079 -15.7495 -15.7495 -4.7043 -4.7043 -4.6231 -4.6231 -4.5806 -4.5806 -4.2109 -4.2109 -4.0378 -4.0378 -3.9717 -3.9717 5.2123 5.2123 k = 0.2069 0.3584-0.0000 ( 2237 PWs) bands (ev): -15.9172 -15.9172 -15.7512 -15.7512 -4.6851 -4.6851 -4.6439 -4.6439 -4.5691 -4.5691 -4.1940 -4.1940 -4.0238 -4.0238 -3.9608 -3.9608 5.1119 5.1119 k = 0.2011 0.3484-0.0000 ( 2241 PWs) bands (ev): -15.9267 -15.9267 -15.7530 -15.7530 -4.6661 -4.6661 -4.6632 -4.6632 -4.5560 -4.5560 -4.1775 -4.1775 -4.0100 -4.0100 -3.9502 -3.9502 5.0122 5.0122 k = 0.1954 0.3384-0.0000 ( 2237 PWs) bands (ev): -15.9363 -15.9363 -15.7551 -15.7551 -4.6861 -4.6861 -4.6422 -4.6422 -4.5414 -4.5414 -4.1614 -4.1614 -3.9966 -3.9966 -3.9399 -3.9399 4.9133 4.9133 k = 0.1897 0.3285-0.0000 ( 2229 PWs) bands (ev): -15.9459 -15.9459 -15.7573 -15.7573 -4.7071 -4.7071 -4.6185 -4.6185 -4.5255 -4.5255 -4.1456 -4.1456 -3.9835 -3.9835 -3.9299 -3.9299 4.8155 4.8155 k = 0.1839 0.3185-0.0000 ( 2227 PWs) bands (ev): -15.9557 -15.9557 -15.7598 -15.7598 -4.7281 -4.7281 -4.5936 -4.5936 -4.5084 -4.5084 -4.1304 -4.1304 -3.9708 -3.9708 -3.9202 -3.9202 4.7188 4.7188 k = 0.1782 0.3086-0.0000 ( 2227 PWs) bands (ev): -15.9655 -15.9655 -15.7624 -15.7624 -4.7489 -4.7489 -4.5675 -4.5675 -4.4901 -4.4901 -4.1156 -4.1156 -3.9585 -3.9585 -3.9109 -3.9109 4.6232 4.6232 k = 0.1724 0.2986-0.0000 ( 2227 PWs) bands (ev): -15.9753 -15.9753 -15.7652 -15.7652 -4.7697 -4.7697 -4.5401 -4.5401 -4.4707 -4.4707 -4.1012 -4.1012 -3.9466 -3.9466 -3.9019 -3.9019 4.5289 4.5289 k = 0.1667 0.2887-0.0000 ( 2227 PWs) bands (ev): -15.9852 -15.9852 -15.7682 -15.7682 -4.7902 -4.7902 -4.5117 -4.5117 -4.4503 -4.4503 -4.0873 -4.0873 -3.9351 -3.9351 -3.8932 -3.8932 4.4360 4.4360 k = 0.1609 0.2787-0.0000 ( 2239 PWs) bands (ev): -15.9950 -15.9950 -15.7712 -15.7712 -4.8105 -4.8105 -4.4823 -4.4823 -4.4291 -4.4291 -4.0740 -4.0740 -3.9240 -3.9240 -3.8848 -3.8848 4.3445 4.3445 k = 0.1552 0.2688-0.0000 ( 2239 PWs) bands (ev): -16.0048 -16.0048 -15.7744 -15.7744 -4.8304 -4.8304 -4.4519 -4.4519 -4.4070 -4.4070 -4.0611 -4.0611 -3.9134 -3.9134 -3.8768 -3.8768 4.2546 4.2546 k = 0.1494 0.2588-0.0000 ( 2231 PWs) bands (ev): -16.0144 -16.0144 -15.7777 -15.7777 -4.8501 -4.8501 -4.4208 -4.4208 -4.3841 -4.3841 -4.0486 -4.0486 -3.9032 -3.9032 -3.8691 -3.8691 4.1665 4.1665 k = 0.1437 0.2489-0.0000 ( 2227 PWs) bands (ev): -16.0240 -16.0240 -15.7811 -15.7811 -4.8693 -4.8693 -4.3891 -4.3891 -4.3606 -4.3606 -4.0366 -4.0366 -3.8933 -3.8933 -3.8617 -3.8617 4.0801 4.0801 k = 0.1379 0.2389-0.0000 ( 2227 PWs) bands (ev): -16.0335 -16.0335 -15.7845 -15.7845 -4.8882 -4.8882 -4.3569 -4.3569 -4.3366 -4.3366 -4.0251 -4.0251 -3.8840 -3.8840 -3.8546 -3.8546 3.9956 3.9956 k = 0.1322 0.2289-0.0000 ( 2231 PWs) bands (ev): -16.0428 -16.0428 -15.7879 -15.7879 -4.9066 -4.9066 -4.3243 -4.3243 -4.3122 -4.3122 -4.0140 -4.0140 -3.8751 -3.8751 -3.8480 -3.8480 3.9131 3.9131 k = 0.1264 0.2190-0.0000 ( 2231 PWs) bands (ev): -16.0519 -16.0519 -15.7914 -15.7914 -4.9245 -4.9245 -4.2916 -4.2916 -4.2875 -4.2875 -4.0033 -4.0033 -3.8667 -3.8667 -3.8416 -3.8416 3.8327 3.8327 k = 0.1207 0.2090-0.0000 ( 2235 PWs) bands (ev): -16.0608 -16.0608 -15.7949 -15.7949 -4.9419 -4.9419 -4.2628 -4.2628 -4.2586 -4.2586 -3.9932 -3.9932 -3.8588 -3.8588 -3.8355 -3.8355 3.7545 3.7545 k = 0.1149 0.1991-0.0000 ( 2239 PWs) bands (ev): -16.0695 -16.0695 -15.7983 -15.7983 -4.9587 -4.9587 -4.2379 -4.2379 -4.2260 -4.2260 -3.9834 -3.9834 -3.8514 -3.8514 -3.8297 -3.8297 3.6787 3.6787 k = 0.1092 0.1891-0.0000 ( 2237 PWs) bands (ev): -16.0779 -16.0779 -15.8018 -15.8018 -4.9749 -4.9749 -4.2130 -4.2130 -4.1936 -4.1936 -3.9740 -3.9740 -3.8444 -3.8444 -3.8242 -3.8242 3.6054 3.6054 k = 0.1034 0.1792-0.0000 ( 2231 PWs) bands (ev): -16.0861 -16.0861 -15.8051 -15.8051 -4.9905 -4.9905 -4.1882 -4.1882 -4.1617 -4.1617 -3.9648 -3.9648 -3.8378 -3.8378 -3.8189 -3.8189 3.5347 3.5347 k = 0.0977 0.1692-0.0000 ( 2229 PWs) bands (ev): -16.0939 -16.0939 -15.8084 -15.8084 -5.0054 -5.0054 -4.1640 -4.1640 -4.1305 -4.1305 -3.9559 -3.9559 -3.8318 -3.8318 -3.8139 -3.8139 3.4667 3.4667 k = 0.0920 0.1593-0.0000 ( 2235 PWs) bands (ev): -16.1014 -16.1014 -15.8117 -15.8117 -5.0197 -5.0197 -4.1402 -4.1402 -4.1004 -4.1004 -3.9473 -3.9473 -3.8262 -3.8262 -3.8093 -3.8093 3.4016 3.4016 k = 0.0862 0.1493-0.0000 ( 2239 PWs) bands (ev): -16.1086 -16.1086 -15.8148 -15.8148 -5.0332 -5.0332 -4.1170 -4.1170 -4.0716 -4.0716 -3.9386 -3.9386 -3.8211 -3.8211 -3.8050 -3.8050 3.3395 3.3395 k = 0.0805 0.1394-0.0000 ( 2239 PWs) bands (ev): -16.1154 -16.1154 -15.8178 -15.8178 -5.0460 -5.0460 -4.0945 -4.0945 -4.0445 -4.0445 -3.9296 -3.9296 -3.8163 -3.8163 -3.8009 -3.8009 3.2806 3.2806 k = 0.0747 0.1294-0.0000 ( 2243 PWs) bands (ev): -16.1218 -16.1218 -15.8206 -15.8206 -5.0581 -5.0581 -4.0729 -4.0729 -4.0195 -4.0195 -3.9200 -3.9200 -3.8121 -3.8121 -3.7971 -3.7971 3.2249 3.2249 k = 0.0690 0.1195-0.0000 ( 2239 PWs) bands (ev): -16.1279 -16.1279 -15.8233 -15.8233 -5.0693 -5.0693 -4.0522 -4.0522 -3.9972 -3.9972 -3.9095 -3.9095 -3.8081 -3.8081 -3.7936 -3.7936 3.1727 3.1727 k = 0.0632 0.1095-0.0000 ( 2243 PWs) bands (ev): -16.1335 -16.1335 -15.8259 -15.8259 -5.0797 -5.0797 -4.0326 -4.0326 -3.9783 -3.9783 -3.8977 -3.8977 -3.8046 -3.8046 -3.7905 -3.7905 3.1241 3.1241 k = 0.0575 0.0995-0.0000 ( 2247 PWs) bands (ev): -16.1386 -16.1386 -15.8283 -15.8283 -5.0893 -5.0893 -4.0143 -4.0143 -3.9629 -3.9629 -3.8844 -3.8844 -3.8015 -3.8015 -3.7876 -3.7876 3.0791 3.0791 k = 0.0517 0.0896-0.0000 ( 2247 PWs) bands (ev): -16.1434 -16.1434 -15.8304 -15.8304 -5.0980 -5.0980 -3.9974 -3.9974 -3.9508 -3.9508 -3.8700 -3.8700 -3.7986 -3.7986 -3.7851 -3.7851 3.0380 3.0380 k = 0.0460 0.0796-0.0000 ( 2249 PWs) bands (ev): -16.1476 -16.1476 -15.8324 -15.8324 -5.1059 -5.1059 -3.9818 -3.9818 -3.9415 -3.9415 -3.8554 -3.8554 -3.7960 -3.7960 -3.7829 -3.7829 3.0008 3.0008 k = 0.0402 0.0697-0.0000 ( 2253 PWs) bands (ev): -16.1514 -16.1514 -15.8342 -15.8342 -5.1128 -5.1128 -3.9680 -3.9680 -3.9342 -3.9342 -3.8412 -3.8412 -3.7936 -3.7936 -3.7810 -3.7810 2.9677 2.9677 k = 0.0345 0.0597-0.0000 ( 2249 PWs) bands (ev): -16.1547 -16.1547 -15.8358 -15.8358 -5.1189 -5.1189 -3.9558 -3.9558 -3.9284 -3.9284 -3.8282 -3.8282 -3.7912 -3.7912 -3.7793 -3.7793 2.9387 2.9387 k = 0.0287 0.0498-0.0000 ( 2253 PWs) bands (ev): -16.1575 -16.1575 -15.8371 -15.8371 -5.1241 -5.1241 -3.9455 -3.9455 -3.9236 -3.9236 -3.8173 -3.8173 -3.7888 -3.7888 -3.7781 -3.7781 2.9141 2.9141 k = 0.0230 0.0398-0.0000 ( 2253 PWs) bands (ev): -16.1599 -16.1599 -15.8382 -15.8382 -5.1283 -5.1283 -3.9373 -3.9373 -3.9194 -3.9194 -3.8090 -3.8090 -3.7859 -3.7859 -3.7770 -3.7770 2.8938 2.8938 k = 0.0172 0.0299-0.0000 ( 2255 PWs) bands (ev): -16.1617 -16.1617 -15.8390 -15.8390 -5.1316 -5.1316 -3.9313 -3.9313 -3.9159 -3.9159 -3.8033 -3.8033 -3.7827 -3.7827 -3.7762 -3.7762 2.8779 2.8779 k = 0.0115 0.0199-0.0000 ( 2253 PWs) bands (ev): -16.1630 -16.1630 -15.8397 -15.8397 -5.1340 -5.1340 -3.9273 -3.9273 -3.9129 -3.9129 -3.8000 -3.8000 -3.7796 -3.7796 -3.7755 -3.7755 2.8666 2.8666 k = 0.0057 0.0100-0.0000 ( 2261 PWs) bands (ev): -16.1637 -16.1637 -15.8400 -15.8400 -5.1354 -5.1354 -3.9252 -3.9252 -3.9110 -3.9110 -3.7984 -3.7984 -3.7776 -3.7776 -3.7752 -3.7752 2.8597 2.8597 k = 0.0000 0.0000 0.0000 ( 2273 PWs) bands (ev): -16.1640 -16.1640 -15.8402 -15.8402 -5.1358 -5.1358 -3.9247 -3.9247 -3.9105 -3.9105 -3.7979 -3.7979 -3.7769 -3.7769 -3.7749 -3.7749 2.8574 2.8574 k = 0.0000 0.0000 0.0000 ( 2273 PWs) bands (ev): -16.1640 -16.1640 -15.8402 -15.8402 -5.1358 -5.1358 -3.9247 -3.9247 -3.9105 -3.9105 -3.7979 -3.7979 -3.7769 -3.7769 -3.7749 -3.7749 2.8574 2.8574 k = 0.0000 0.0000 0.0114 ( 2273 PWs) bands (ev): -16.1637 -16.1637 -15.8404 -15.8404 -5.1349 -5.1349 -3.9246 -3.9246 -3.9104 -3.9104 -3.7984 -3.7984 -3.7770 -3.7770 -3.7759 -3.7759 2.8597 2.8597 k = 0.0000 0.0000 0.0228 ( 2261 PWs) bands (ev): -16.1630 -16.1630 -15.8413 -15.8413 -5.1319 -5.1319 -3.9242 -3.9242 -3.9100 -3.9100 -3.7999 -3.7999 -3.7786 -3.7786 -3.7772 -3.7772 2.8664 2.8664 k = 0.0000 0.0000 0.0342 ( 2243 PWs) bands (ev): -16.1617 -16.1617 -15.8428 -15.8428 -5.1269 -5.1269 -3.9235 -3.9235 -3.9093 -3.9093 -3.8032 -3.8032 -3.7826 -3.7826 -3.7778 -3.7778 2.8776 2.8776 k = 0.0000 0.0000 0.0456 ( 2243 PWs) bands (ev): -16.1599 -16.1599 -15.8448 -15.8448 -5.1200 -5.1200 -3.9227 -3.9227 -3.9085 -3.9085 -3.8095 -3.8095 -3.7867 -3.7867 -3.7786 -3.7786 2.8932 2.8932 k = 0.0000 0.0000 0.0570 ( 2237 PWs) bands (ev): -16.1576 -16.1576 -15.8473 -15.8473 -5.1111 -5.1111 -3.9217 -3.9217 -3.9075 -3.9075 -3.8193 -3.8193 -3.7899 -3.7899 -3.7795 -3.7795 2.9131 2.9131 k = 0.0000 0.0000 0.0685 ( 2237 PWs) bands (ev): -16.1547 -16.1547 -15.8505 -15.8505 -5.1003 -5.1003 -3.9205 -3.9205 -3.9063 -3.9063 -3.8327 -3.8327 -3.7925 -3.7925 -3.7808 -3.7808 2.9373 2.9373 k = 0.0000 0.0000 0.0799 ( 2237 PWs) bands (ev): -16.1514 -16.1514 -15.8541 -15.8541 -5.0876 -5.0876 -3.9190 -3.9190 -3.9048 -3.9048 -3.8491 -3.8491 -3.7948 -3.7948 -3.7822 -3.7822 2.9657 2.9657 k = 0.0000 0.0000 0.0913 ( 2231 PWs) bands (ev): -16.1477 -16.1477 -15.8583 -15.8583 -5.0730 -5.0730 -3.9174 -3.9174 -3.9032 -3.9032 -3.8680 -3.8680 -3.7969 -3.7969 -3.7838 -3.7838 2.9983 2.9983 k = 0.0000 0.0000 0.1027 ( 2243 PWs) bands (ev): -16.1434 -16.1434 -15.8630 -15.8630 -5.0566 -5.0566 -3.9156 -3.9156 -3.9014 -3.9014 -3.8896 -3.8896 -3.7992 -3.7992 -3.7859 -3.7859 3.0348 3.0348 k = 0.0000 0.0000 0.1141 ( 2243 PWs) bands (ev): -16.1387 -16.1387 -15.8682 -15.8682 -5.0384 -5.0384 -3.9136 -3.9136 -3.9134 -3.9134 -3.8994 -3.8994 -3.8015 -3.8015 -3.7879 -3.7879 3.0752 3.0752 k = 0.0000 0.0000 0.1255 ( 2243 PWs) bands (ev): -16.1335 -16.1335 -15.8739 -15.8739 -5.0184 -5.0184 -3.9392 -3.9392 -3.9114 -3.9114 -3.8972 -3.8972 -3.8039 -3.8039 -3.7901 -3.7901 3.1193 3.1193 k = 0.0000 0.0000 0.1369 ( 2249 PWs) bands (ev): -16.1279 -16.1279 -15.8800 -15.8800 -4.9967 -4.9967 -3.9672 -3.9672 -3.9090 -3.9090 -3.8948 -3.8948 -3.8065 -3.8065 -3.7926 -3.7926 3.1671 3.1671 k = 0.0000 0.0000 0.1483 ( 2249 PWs) bands (ev): -16.1219 -16.1219 -15.8865 -15.8865 -4.9734 -4.9734 -3.9967 -3.9967 -3.9064 -3.9064 -3.8922 -3.8922 -3.8092 -3.8092 -3.7952 -3.7952 3.2184 3.2184 k = 0.0000 0.0000 0.1597 ( 2250 PWs) bands (ev): -16.1155 -16.1155 -15.8935 -15.8935 -4.9485 -4.9485 -4.0279 -4.0279 -3.9037 -3.9037 -3.8895 -3.8895 -3.8120 -3.8120 -3.7979 -3.7979 3.2730 3.2730 k = 0.0000 0.0000 0.1711 ( 2250 PWs) bands (ev): -16.1088 -16.1088 -15.9008 -15.9008 -4.9220 -4.9220 -4.0606 -4.0606 -3.9008 -3.9008 -3.8866 -3.8866 -3.8150 -3.8150 -3.8008 -3.8008 3.3308 3.3308 k = 0.0000 0.0000 0.1826 ( 2244 PWs) bands (ev): -16.1016 -16.1016 -15.9084 -15.9084 -4.8939 -4.8939 -4.0945 -4.0945 -3.8978 -3.8978 -3.8835 -3.8835 -3.8180 -3.8180 -3.8039 -3.8039 3.3916 3.3916 k = 0.0000 0.0000 0.1940 ( 2232 PWs) bands (ev): -16.0942 -16.0942 -15.9164 -15.9164 -4.8645 -4.8645 -4.1296 -4.1296 -3.8945 -3.8945 -3.8802 -3.8802 -3.8212 -3.8212 -3.8070 -3.8070 3.4554 3.4554 k = 0.0000 0.0000 0.2054 ( 2226 PWs) bands (ev): -16.0864 -16.0864 -15.9246 -15.9246 -4.8339 -4.8339 -4.1656 -4.1656 -3.8912 -3.8912 -3.8770 -3.8770 -3.8245 -3.8245 -3.8103 -3.8103 3.5220 3.5220 k = 0.0000 0.0000 0.2168 ( 2238 PWs) bands (ev): -16.0783 -16.0783 -15.9331 -15.9331 -4.8021 -4.8021 -4.2029 -4.2029 -3.8878 -3.8878 -3.8736 -3.8736 -3.8280 -3.8280 -3.8138 -3.8138 3.5912 3.5912 k = 0.0000 0.0000 0.2282 ( 2238 PWs) bands (ev): -16.0700 -16.0700 -15.9419 -15.9419 -4.7690 -4.7690 -4.2407 -4.2407 -3.8843 -3.8843 -3.8700 -3.8700 -3.8315 -3.8315 -3.8173 -3.8173 3.6628 3.6628 k = 0.0000 0.0000 0.2396 ( 2250 PWs) bands (ev): -16.0614 -16.0614 -15.9508 -15.9508 -4.7350 -4.7350 -4.2790 -4.2790 -3.8808 -3.8808 -3.8665 -3.8665 -3.8352 -3.8352 -3.8209 -3.8209 3.7368 3.7368 k = 0.0000 0.0000 0.2510 ( 2244 PWs) bands (ev): -16.0527 -16.0527 -15.9599 -15.9599 -4.7000 -4.7000 -4.3178 -4.3178 -3.8770 -3.8770 -3.8628 -3.8628 -3.8387 -3.8387 -3.8245 -3.8245 3.8130 3.8130 k = 0.0000 0.0000 0.2624 ( 2244 PWs) bands (ev): -16.0437 -16.0437 -15.9691 -15.9691 -4.6641 -4.6641 -4.3568 -4.3568 -3.8733 -3.8733 -3.8590 -3.8590 -3.8425 -3.8425 -3.8282 -3.8282 3.8913 3.8913 k = 0.0000 0.0000 0.2738 ( 2244 PWs) bands (ev): -16.0346 -16.0346 -15.9784 -15.9784 -4.6273 -4.6273 -4.3960 -4.3960 -3.8695 -3.8695 -3.8552 -3.8552 -3.8463 -3.8463 -3.8320 -3.8320 3.9715 3.9715 k = 0.0000 0.0000 0.2852 ( 2232 PWs) bands (ev): -16.0254 -16.0254 -15.9878 -15.9878 -4.5897 -4.5897 -4.4352 -4.4352 -3.8656 -3.8656 -3.8513 -3.8513 -3.8501 -3.8501 -3.8358 -3.8358 4.0536 4.0536 k = 0.0000 0.0000 0.2967 ( 2232 PWs) bands (ev): -16.0160 -16.0160 -15.9972 -15.9972 -4.5516 -4.5516 -4.4743 -4.4743 -3.8617 -3.8617 -3.8540 -3.8540 -3.8475 -3.8475 -3.8397 -3.8397 4.1373 4.1373 k = 0.0000 0.0000 0.3081 ( 2232 PWs) bands (ev): -16.0066 -16.0066 -16.0066 -16.0066 -4.5131 -4.5131 -4.5131 -4.5131 -3.8579 -3.8579 -3.8579 -3.8579 -3.8436 -3.8436 -3.8436 -3.8436 4.2227 4.2227 k = 0.0000 0.0000 0.3081 ( 2232 PWs) bands (ev): -16.0066 -16.0066 -16.0066 -16.0066 -4.5131 -4.5131 -4.5131 -4.5131 -3.8579 -3.8579 -3.8579 -3.8579 -3.8436 -3.8436 -3.8436 -3.8436 4.2227 4.2227 k = 0.0100 0.0058 0.3081 ( 2232 PWs) bands (ev): -16.0064 -16.0064 -16.0064 -16.0064 -4.5132 -4.5132 -4.5132 -4.5132 -3.8584 -3.8584 -3.8584 -3.8584 -3.8441 -3.8441 -3.8441 -3.8441 4.2244 4.2244 k = 0.0200 0.0115 0.3081 ( 2234 PWs) bands (ev): -16.0058 -16.0058 -16.0058 -16.0058 -4.5135 -4.5135 -4.5135 -4.5135 -3.8599 -3.8599 -3.8599 -3.8599 -3.8454 -3.8454 -3.8454 -3.8454 4.2296 4.2296 k = 0.0300 0.0173 0.3081 ( 2238 PWs) bands (ev): -16.0049 -16.0049 -16.0049 -16.0049 -4.5140 -4.5140 -4.5140 -4.5140 -3.8626 -3.8626 -3.8626 -3.8626 -3.8475 -3.8475 -3.8475 -3.8475 4.2382 4.2382 k = 0.0400 0.0231 0.3081 ( 2246 PWs) bands (ev): -16.0035 -16.0035 -16.0035 -16.0035 -4.5147 -4.5147 -4.5147 -4.5147 -3.8668 -3.8668 -3.8668 -3.8668 -3.8501 -3.8501 -3.8501 -3.8501 4.2503 4.2503 k = 0.0500 0.0289 0.3081 ( 2246 PWs) bands (ev): -16.0017 -16.0017 -16.0017 -16.0017 -4.5156 -4.5156 -4.5156 -4.5156 -3.8725 -3.8725 -3.8725 -3.8725 -3.8528 -3.8528 -3.8528 -3.8528 4.2657 4.2657 k = 0.0600 0.0346 0.3081 ( 2242 PWs) bands (ev): -15.9996 -15.9996 -15.9996 -15.9996 -4.5168 -4.5168 -4.5168 -4.5168 -3.8796 -3.8796 -3.8796 -3.8796 -3.8557 -3.8557 -3.8557 -3.8557 4.2844 4.2844 k = 0.0700 0.0404 0.3081 ( 2242 PWs) bands (ev): -15.9971 -15.9971 -15.9971 -15.9971 -4.5183 -4.5183 -4.5183 -4.5183 -3.8882 -3.8882 -3.8882 -3.8882 -3.8588 -3.8588 -3.8588 -3.8588 4.3064 4.3064 k = 0.0800 0.0462 0.3081 ( 2246 PWs) bands (ev): -15.9942 -15.9942 -15.9942 -15.9942 -4.5202 -4.5202 -4.5202 -4.5202 -3.8980 -3.8980 -3.8980 -3.8980 -3.8621 -3.8621 -3.8621 -3.8621 4.3316 4.3316 k = 0.0900 0.0520 0.3081 ( 2242 PWs) bands (ev): -15.9910 -15.9910 -15.9910 -15.9910 -4.5225 -4.5225 -4.5225 -4.5225 -3.9088 -3.9088 -3.9088 -3.9088 -3.8656 -3.8656 -3.8656 -3.8656 4.3599 4.3599 k = 0.1000 0.0577 0.3081 ( 2246 PWs) bands (ev): -15.9874 -15.9874 -15.9874 -15.9874 -4.5254 -4.5254 -4.5254 -4.5254 -3.9206 -3.9206 -3.9206 -3.9206 -3.8695 -3.8695 -3.8695 -3.8695 4.3911 4.3911 k = 0.1100 0.0635 0.3081 ( 2250 PWs) bands (ev): -15.9835 -15.9835 -15.9835 -15.9835 -4.5288 -4.5288 -4.5288 -4.5288 -3.9330 -3.9330 -3.9330 -3.9330 -3.8736 -3.8736 -3.8736 -3.8736 4.4254 4.4254 k = 0.1200 0.0693 0.3081 ( 2258 PWs) bands (ev): -15.9793 -15.9793 -15.9793 -15.9793 -4.5330 -4.5330 -4.5330 -4.5330 -3.9459 -3.9459 -3.9459 -3.9459 -3.8781 -3.8781 -3.8781 -3.8781 4.4624 4.4624 k = 0.1300 0.0751 0.3081 ( 2256 PWs) bands (ev): -15.9748 -15.9748 -15.9748 -15.9748 -4.5379 -4.5379 -4.5379 -4.5379 -3.9592 -3.9592 -3.9592 -3.9592 -3.8827 -3.8827 -3.8827 -3.8827 4.5022 4.5022 k = 0.1400 0.0808 0.3081 ( 2256 PWs) bands (ev): -15.9700 -15.9700 -15.9700 -15.9700 -4.5437 -4.5437 -4.5437 -4.5437 -3.9725 -3.9725 -3.9725 -3.9725 -3.8876 -3.8876 -3.8876 -3.8876 4.5445 4.5445 k = 0.1500 0.0866 0.3081 ( 2252 PWs) bands (ev): -15.9649 -15.9649 -15.9649 -15.9649 -4.5505 -4.5505 -4.5505 -4.5505 -3.9856 -3.9856 -3.9856 -3.9856 -3.8927 -3.8927 -3.8927 -3.8927 4.5894 4.5894 k = 0.1600 0.0924 0.3081 ( 2252 PWs) bands (ev): -15.9596 -15.9596 -15.9596 -15.9596 -4.5583 -4.5583 -4.5583 -4.5583 -3.9986 -3.9986 -3.9986 -3.9986 -3.8980 -3.8980 -3.8980 -3.8980 4.6366 4.6366 k = 0.1700 0.0981 0.3081 ( 2252 PWs) bands (ev): -15.9541 -15.9541 -15.9541 -15.9541 -4.5673 -4.5673 -4.5673 -4.5673 -4.0110 -4.0110 -4.0110 -4.0110 -3.9036 -3.9036 -3.9036 -3.9036 4.6861 4.6861 k = 0.1800 0.1039 0.3081 ( 2250 PWs) bands (ev): -15.9484 -15.9484 -15.9484 -15.9484 -4.5775 -4.5775 -4.5775 -4.5775 -4.0229 -4.0229 -4.0229 -4.0229 -3.9093 -3.9093 -3.9093 -3.9093 4.7377 4.7377 k = 0.1900 0.1097 0.3081 ( 2252 PWs) bands (ev): -15.9425 -15.9425 -15.9425 -15.9425 -4.5889 -4.5889 -4.5889 -4.5889 -4.0340 -4.0340 -4.0340 -4.0340 -3.9152 -3.9152 -3.9152 -3.9152 4.7913 4.7913 k = 0.2000 0.1155 0.3081 ( 2252 PWs) bands (ev): -15.9364 -15.9364 -15.9364 -15.9364 -4.6016 -4.6016 -4.6016 -4.6016 -4.0441 -4.0441 -4.0441 -4.0441 -3.9212 -3.9212 -3.9212 -3.9212 4.8468 4.8468 k = 0.2100 0.1212 0.3081 ( 2250 PWs) bands (ev): -15.9302 -15.9302 -15.9302 -15.9302 -4.6156 -4.6156 -4.6156 -4.6156 -4.0533 -4.0533 -4.0533 -4.0533 -3.9273 -3.9273 -3.9273 -3.9273 4.9041 4.9041 k = 0.2200 0.1270 0.3081 ( 2240 PWs) bands (ev): -15.9238 -15.9238 -15.9238 -15.9238 -4.6307 -4.6307 -4.6307 -4.6307 -4.0614 -4.0614 -4.0614 -4.0614 -3.9334 -3.9334 -3.9334 -3.9334 4.9631 4.9631 k = 0.2300 0.1328 0.3081 ( 2234 PWs) bands (ev): -15.9174 -15.9174 -15.9174 -15.9174 -4.6470 -4.6470 -4.6470 -4.6470 -4.0685 -4.0685 -4.0685 -4.0685 -3.9397 -3.9397 -3.9397 -3.9397 5.0236 5.0236 k = 0.2400 0.1386 0.3081 ( 2234 PWs) bands (ev): -15.9109 -15.9109 -15.9109 -15.9109 -4.6643 -4.6643 -4.6643 -4.6643 -4.0746 -4.0746 -4.0746 -4.0746 -3.9459 -3.9459 -3.9459 -3.9459 5.0855 5.0855 k = 0.2500 0.1443 0.3081 ( 2226 PWs) bands (ev): -15.9043 -15.9043 -15.9043 -15.9043 -4.6825 -4.6825 -4.6825 -4.6825 -4.0796 -4.0796 -4.0796 -4.0796 -3.9522 -3.9522 -3.9522 -3.9522 5.1488 5.1488 k = 0.2600 0.1501 0.3081 ( 2226 PWs) bands (ev): -15.8978 -15.8978 -15.8978 -15.8978 -4.7016 -4.7016 -4.7016 -4.7016 -4.0837 -4.0837 -4.0837 -4.0837 -3.9584 -3.9584 -3.9584 -3.9584 5.2132 5.2132 k = 0.2700 0.1559 0.3081 ( 2220 PWs) bands (ev): -15.8912 -15.8912 -15.8912 -15.8912 -4.7212 -4.7212 -4.7212 -4.7212 -4.0868 -4.0868 -4.0868 -4.0868 -3.9647 -3.9647 -3.9647 -3.9647 5.2788 5.2788 k = 0.2800 0.1617 0.3081 ( 2220 PWs) bands (ev): -15.8847 -15.8847 -15.8847 -15.8847 -4.7413 -4.7413 -4.7413 -4.7413 -4.0892 -4.0892 -4.0892 -4.0892 -3.9708 -3.9708 -3.9708 -3.9708 5.3454 5.3454 k = 0.2900 0.1674 0.3081 ( 2218 PWs) bands (ev): -15.8783 -15.8783 -15.8783 -15.8783 -4.7617 -4.7617 -4.7617 -4.7617 -4.0908 -4.0908 -4.0908 -4.0908 -3.9769 -3.9769 -3.9769 -3.9769 5.4129 5.4129 k = 0.3000 0.1732 0.3081 ( 2222 PWs) bands (ev): -15.8719 -15.8719 -15.8719 -15.8719 -4.7823 -4.7823 -4.7823 -4.7823 -4.0918 -4.0918 -4.0918 -4.0918 -3.9829 -3.9829 -3.9829 -3.9829 5.4811 5.4811 k = 0.3100 0.1790 0.3081 ( 2224 PWs) bands (ev): -15.8657 -15.8657 -15.8657 -15.8657 -4.8028 -4.8028 -4.8028 -4.8028 -4.0923 -4.0923 -4.0923 -4.0923 -3.9887 -3.9887 -3.9887 -3.9887 5.5500 5.5500 k = 0.3200 0.1848 0.3081 ( 2224 PWs) bands (ev): -15.8595 -15.8595 -15.8595 -15.8595 -4.8232 -4.8232 -4.8232 -4.8232 -4.0922 -4.0922 -4.0922 -4.0922 -3.9944 -3.9944 -3.9944 -3.9944 5.6195 5.6195 k = 0.3300 0.1905 0.3081 ( 2222 PWs) bands (ev): -15.8536 -15.8536 -15.8536 -15.8536 -4.8433 -4.8433 -4.8433 -4.8433 -4.0917 -4.0917 -4.0917 -4.0917 -3.9999 -3.9999 -3.9999 -3.9999 5.6895 5.6895 k = 0.3400 0.1963 0.3081 ( 2222 PWs) bands (ev): -15.8478 -15.8478 -15.8478 -15.8478 -4.8629 -4.8629 -4.8629 -4.8629 -4.0909 -4.0909 -4.0909 -4.0909 -4.0051 -4.0051 -4.0051 -4.0051 5.7597 5.7597 k = 0.3500 0.2021 0.3081 ( 2226 PWs) bands (ev): -15.8423 -15.8423 -15.8423 -15.8423 -4.8820 -4.8820 -4.8820 -4.8820 -4.0898 -4.0898 -4.0898 -4.0898 -4.0102 -4.0102 -4.0102 -4.0102 5.8301 5.8301 k = 0.3600 0.2078 0.3081 ( 2230 PWs) bands (ev): -15.8370 -15.8370 -15.8370 -15.8370 -4.9004 -4.9004 -4.9004 -4.9004 -4.0885 -4.0885 -4.0885 -4.0885 -4.0150 -4.0150 -4.0150 -4.0150 5.9006 5.9006 k = 0.3700 0.2136 0.3081 ( 2234 PWs) bands (ev): -15.8320 -15.8320 -15.8320 -15.8320 -4.9179 -4.9179 -4.9179 -4.9179 -4.0871 -4.0871 -4.0871 -4.0871 -4.0196 -4.0196 -4.0196 -4.0196 5.9709 5.9709 k = 0.3800 0.2194 0.3081 ( 2234 PWs) bands (ev): -15.8272 -15.8272 -15.8272 -15.8272 -4.9345 -4.9345 -4.9345 -4.9345 -4.0856 -4.0856 -4.0856 -4.0856 -4.0239 -4.0239 -4.0239 -4.0239 6.0408 6.0408 k = 0.3900 0.2252 0.3081 ( 2230 PWs) bands (ev): -15.8227 -15.8227 -15.8227 -15.8227 -4.9502 -4.9502 -4.9502 -4.9502 -4.0841 -4.0841 -4.0841 -4.0841 -4.0278 -4.0278 -4.0278 -4.0278 6.1100 6.1100 k = 0.4000 0.2309 0.3081 ( 2226 PWs) bands (ev): -15.8186 -15.8186 -15.8186 -15.8186 -4.9647 -4.9647 -4.9647 -4.9647 -4.0825 -4.0825 -4.0825 -4.0825 -4.0315 -4.0315 -4.0315 -4.0315 6.1783 6.1783 k = 0.4100 0.2367 0.3081 ( 2230 PWs) bands (ev): -15.8148 -15.8148 -15.8148 -15.8148 -4.9781 -4.9781 -4.9781 -4.9781 -4.0811 -4.0811 -4.0811 -4.0811 -4.0349 -4.0349 -4.0349 -4.0349 6.2452 6.2452 k = 0.4200 0.2425 0.3081 ( 2230 PWs) bands (ev): -15.8113 -15.8113 -15.8113 -15.8113 -4.9902 -4.9902 -4.9902 -4.9902 -4.0797 -4.0797 -4.0797 -4.0797 -4.0378 -4.0378 -4.0378 -4.0378 6.3102 6.3102 k = 0.4300 0.2483 0.3081 ( 2222 PWs) bands (ev): -15.8082 -15.8082 -15.8082 -15.8082 -5.0010 -5.0010 -5.0010 -5.0010 -4.0784 -4.0784 -4.0784 -4.0784 -4.0404 -4.0404 -4.0404 -4.0404 6.3725 6.3725 k = 0.4400 0.2540 0.3081 ( 2230 PWs) bands (ev): -15.8055 -15.8055 -15.8055 -15.8055 -5.0106 -5.0106 -5.0106 -5.0106 -4.0773 -4.0773 -4.0773 -4.0773 -4.0427 -4.0427 -4.0427 -4.0427 6.4313 6.4313 k = 0.4500 0.2598 0.3081 ( 2234 PWs) bands (ev): -15.8032 -15.8032 -15.8032 -15.8032 -5.0188 -5.0188 -5.0188 -5.0188 -4.0764 -4.0764 -4.0764 -4.0764 -4.0447 -4.0447 -4.0447 -4.0447 6.4855 6.4855 k = 0.4600 0.2656 0.3081 ( 2232 PWs) bands (ev): -15.8013 -15.8013 -15.8013 -15.8013 -5.0255 -5.0255 -5.0255 -5.0255 -4.0756 -4.0756 -4.0756 -4.0756 -4.0463 -4.0463 -4.0463 -4.0463 6.5337 6.5337 k = 0.4700 0.2714 0.3081 ( 2236 PWs) bands (ev): -15.7998 -15.7998 -15.7998 -15.7998 -5.0307 -5.0307 -5.0307 -5.0307 -4.0750 -4.0750 -4.0750 -4.0750 -4.0475 -4.0475 -4.0475 -4.0475 6.5741 6.5741 k = 0.4800 0.2771 0.3081 ( 2240 PWs) bands (ev): -15.7988 -15.7988 -15.7988 -15.7988 -5.0345 -5.0345 -5.0345 -5.0345 -4.0746 -4.0746 -4.0746 -4.0746 -4.0484 -4.0484 -4.0484 -4.0484 6.6048 6.6048 k = 0.4900 0.2829 0.3081 ( 2240 PWs) bands (ev): -15.7981 -15.7981 -15.7981 -15.7981 -5.0368 -5.0368 -5.0368 -5.0368 -4.0743 -4.0743 -4.0743 -4.0743 -4.0489 -4.0489 -4.0489 -4.0489 6.6242 6.6242 k = 0.5000 0.2887 0.3081 ( 2240 PWs) bands (ev): -15.7979 -15.7979 -15.7979 -15.7979 -5.0376 -5.0376 -5.0376 -5.0376 -4.0743 -4.0743 -4.0743 -4.0743 -4.0490 -4.0490 -4.0490 -4.0490 6.6308 6.6308 k = 0.5000 0.2887 0.3081 ( 2240 PWs) bands (ev): -15.7979 -15.7979 -15.7979 -15.7979 -5.0376 -5.0376 -5.0376 -5.0376 -4.0743 -4.0743 -4.0743 -4.0743 -4.0490 -4.0490 -4.0490 -4.0490 6.6308 6.6308 k = 0.4943 0.2986 0.3081 ( 2242 PWs) bands (ev): -15.7978 -15.7978 -15.7978 -15.7978 -5.0372 -5.0372 -5.0371 -5.0371 -4.0801 -4.0801 -4.0760 -4.0760 -4.0481 -4.0481 -4.0442 -4.0442 6.6324 6.6325 k = 0.4885 0.3086 0.3081 ( 2242 PWs) bands (ev): -15.7976 -15.7976 -15.7976 -15.7976 -5.0359 -5.0359 -5.0357 -5.0357 -4.0896 -4.0896 -4.0841 -4.0841 -4.0427 -4.0427 -4.0373 -4.0373 6.6371 6.6373 k = 0.4828 0.3185 0.3081 ( 2238 PWs) bands (ev): -15.7973 -15.7973 -15.7973 -15.7973 -5.0338 -5.0338 -5.0335 -5.0335 -4.1010 -4.1010 -4.0950 -4.0950 -4.0360 -4.0360 -4.0302 -4.0302 6.6451 6.6453 k = 0.4770 0.3285 0.3081 ( 2234 PWs) bands (ev): -15.7968 -15.7968 -15.7968 -15.7968 -5.0308 -5.0308 -5.0304 -5.0304 -4.1137 -4.1137 -4.1075 -4.1075 -4.0294 -4.0294 -4.0235 -4.0235 6.6561 6.6564 k = 0.4713 0.3384 0.3081 ( 2234 PWs) bands (ev): -15.7962 -15.7962 -15.7962 -15.7962 -5.0269 -5.0269 -5.0264 -5.0264 -4.1277 -4.1277 -4.1213 -4.1213 -4.0231 -4.0231 -4.0173 -4.0173 6.6701 6.6706 k = 0.4655 0.3484 0.3081 ( 2246 PWs) bands (ev): -15.7955 -15.7955 -15.7955 -15.7955 -5.0223 -5.0223 -5.0217 -5.0217 -4.1428 -4.1428 -4.1364 -4.1364 -4.0174 -4.0174 -4.0115 -4.0115 6.6874 6.6876 k = 0.4598 0.3584 0.3081 ( 2240 PWs) bands (ev): -15.7947 -15.7947 -15.7947 -15.7947 -5.0168 -5.0168 -5.0161 -5.0161 -4.1589 -4.1589 -4.1525 -4.1525 -4.0120 -4.0120 -4.0062 -4.0062 6.7069 6.7077 k = 0.4540 0.3683 0.3081 ( 2234 PWs) bands (ev): -15.7937 -15.7937 -15.7937 -15.7937 -5.0105 -5.0105 -5.0097 -5.0097 -4.1760 -4.1760 -4.1695 -4.1695 -4.0070 -4.0070 -4.0013 -4.0013 6.7296 6.7299 k = 0.4483 0.3783 0.3081 ( 2230 PWs) bands (ev): -15.7927 -15.7927 -15.7927 -15.7927 -5.0034 -5.0034 -5.0024 -5.0024 -4.1941 -4.1941 -4.1876 -4.1876 -4.0024 -4.0024 -3.9968 -3.9968 6.7544 6.7555 k = 0.4425 0.3882 0.3081 ( 2234 PWs) bands (ev): -15.7916 -15.7916 -15.7916 -15.7916 -4.9956 -4.9956 -4.9945 -4.9945 -4.2132 -4.2132 -4.2066 -4.2066 -3.9983 -3.9983 -3.9927 -3.9927 6.7820 6.7829 k = 0.4368 0.3982 0.3081 ( 2230 PWs) bands (ev): -15.7904 -15.7904 -15.7904 -15.7904 -4.9869 -4.9869 -4.9857 -4.9857 -4.2330 -4.2330 -4.2264 -4.2264 -3.9944 -3.9944 -3.9889 -3.9889 6.8116 6.8121 k = 0.4310 0.4081 0.3081 ( 2234 PWs) bands (ev): -15.7891 -15.7891 -15.7891 -15.7891 -4.9777 -4.9777 -4.9763 -4.9763 -4.2537 -4.2537 -4.2470 -4.2470 -3.9908 -3.9908 -3.9854 -3.9854 6.8432 6.8447 k = 0.4253 0.4181 0.3081 ( 2230 PWs) bands (ev): -15.7878 -15.7878 -15.7878 -15.7878 -4.9677 -4.9677 -4.9662 -4.9662 -4.2750 -4.2750 -4.2681 -4.2681 -3.9875 -3.9875 -3.9822 -3.9822 6.8766 6.8783 k = 0.4195 0.4280 0.3081 ( 2226 PWs) bands (ev): -15.7864 -15.7864 -15.7864 -15.7864 -4.9572 -4.9572 -4.9554 -4.9554 -4.2968 -4.2968 -4.2898 -4.2898 -3.9844 -3.9844 -3.9792 -3.9792 6.9114 6.9123 k = 0.4138 0.4380 0.3081 ( 2234 PWs) bands (ev): -15.7850 -15.7850 -15.7850 -15.7850 -4.9461 -4.9461 -4.9441 -4.9441 -4.3191 -4.3191 -4.3120 -4.3120 -3.9816 -3.9816 -3.9765 -3.9765 6.9476 6.9488 k = 0.4080 0.4479 0.3081 ( 2232 PWs) bands (ev): -15.7836 -15.7836 -15.7836 -15.7836 -4.9346 -4.9346 -4.9323 -4.9323 -4.3417 -4.3417 -4.3344 -4.3344 -3.9790 -3.9790 -3.9739 -3.9739 6.9843 6.9854 k = 0.4023 0.4579 0.3081 ( 2240 PWs) bands (ev): -15.7822 -15.7822 -15.7822 -15.7822 -4.9226 -4.9226 -4.9201 -4.9201 -4.3645 -4.3645 -4.3571 -4.3571 -3.9766 -3.9766 -3.9716 -3.9716 7.0220 7.0238 k = 0.3966 0.4679 0.3081 ( 2244 PWs) bands (ev): -15.7808 -15.7808 -15.7808 -15.7808 -4.9103 -4.9103 -4.9074 -4.9074 -4.3873 -4.3873 -4.3796 -4.3796 -3.9744 -3.9744 -3.9695 -3.9695 7.0595 7.0611 k = 0.3908 0.4778 0.3081 ( 2240 PWs) bands (ev): -15.7794 -15.7794 -15.7794 -15.7794 -4.8977 -4.8977 -4.8945 -4.8945 -4.4098 -4.4098 -4.4018 -4.4018 -3.9723 -3.9723 -3.9674 -3.9674 7.0970 7.0989 k = 0.3851 0.4878 0.3081 ( 2240 PWs) bands (ev): -15.7781 -15.7781 -15.7781 -15.7781 -4.8850 -4.8850 -4.8815 -4.8815 -4.4319 -4.4319 -4.4236 -4.4236 -3.9704 -3.9704 -3.9656 -3.9656 7.1341 7.1363 k = 0.3793 0.4977 0.3081 ( 2238 PWs) bands (ev): -15.7769 -15.7769 -15.7769 -15.7769 -4.8725 -4.8725 -4.8684 -4.8684 -4.4534 -4.4534 -4.4447 -4.4447 -3.9687 -3.9687 -3.9640 -3.9640 7.1694 7.1695 k = 0.3736 0.5077 0.3081 ( 2240 PWs) bands (ev): -15.7757 -15.7757 -15.7757 -15.7757 -4.8602 -4.8602 -4.8556 -4.8556 -4.4739 -4.4739 -4.4648 -4.4648 -3.9673 -3.9673 -3.9625 -3.9625 7.2038 7.2038 k = 0.3678 0.5176 0.3081 ( 2240 PWs) bands (ev): -15.7747 -15.7747 -15.7747 -15.7747 -4.8484 -4.8484 -4.8433 -4.8433 -4.4932 -4.4932 -4.4835 -4.4835 -3.9660 -3.9660 -3.9613 -3.9613 7.2361 7.2361 k = 0.3621 0.5276 0.3081 ( 2244 PWs) bands (ev): -15.7738 -15.7738 -15.7738 -15.7738 -4.8374 -4.8374 -4.8317 -4.8317 -4.5108 -4.5108 -4.5006 -4.5006 -3.9649 -3.9649 -3.9603 -3.9603 7.2658 7.2658 k = 0.3563 0.5375 0.3081 ( 2240 PWs) bands (ev): -15.7730 -15.7730 -15.7730 -15.7730 -4.8276 -4.8276 -4.8213 -4.8213 -4.5263 -4.5263 -4.5154 -4.5154 -3.9640 -3.9640 -3.9594 -3.9594 7.2922 7.2922 k = 0.3506 0.5475 0.3081 ( 2244 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.8195 -4.8195 -4.8125 -4.8125 -4.5392 -4.5392 -4.5277 -4.5277 -3.9633 -3.9633 -3.9587 -3.9587 7.3146 7.3181 k = 0.3448 0.5574 0.3081 ( 2244 PWs) bands (ev): -15.7718 -15.7718 -15.7718 -15.7718 -4.8133 -4.8133 -4.8058 -4.8058 -4.5489 -4.5489 -4.5369 -4.5369 -3.9628 -3.9628 -3.9582 -3.9582 7.3321 7.3350 k = 0.3391 0.5674 0.3081 ( 2250 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.8095 -4.8095 -4.8016 -4.8016 -4.5549 -4.5549 -4.5426 -4.5426 -3.9625 -3.9625 -3.9579 -3.9579 7.3433 7.3433 k = 0.3333 0.5774 0.3081 ( 2250 PWs) bands (ev): -15.7714 -15.7714 -15.7714 -15.7714 -4.8083 -4.8083 -4.8002 -4.8002 -4.5570 -4.5570 -4.5445 -4.5445 -3.9624 -3.9624 -3.9578 -3.9578 7.3481 7.3507 k = 0.3333 0.5774 0.3081 ( 2250 PWs) bands (ev): -15.7714 -15.7714 -15.7714 -15.7714 -4.8083 -4.8083 -4.8002 -4.8002 -4.5570 -4.5570 -4.5445 -4.5445 -3.9624 -3.9624 -3.9578 -3.9578 7.3473 7.3473 k = 0.3276 0.5674 0.3081 ( 2250 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.8095 -4.8095 -4.8016 -4.8016 -4.5550 -4.5550 -4.5426 -4.5426 -3.9625 -3.9625 -3.9579 -3.9579 7.3433 7.3463 k = 0.3218 0.5574 0.3081 ( 2250 PWs) bands (ev): -15.7719 -15.7719 -15.7719 -15.7719 -4.8128 -4.8128 -4.8053 -4.8053 -4.5493 -4.5493 -4.5373 -4.5373 -3.9628 -3.9628 -3.9582 -3.9582 7.3296 7.3320 k = 0.3161 0.5475 0.3081 ( 2246 PWs) bands (ev): -15.7724 -15.7724 -15.7724 -15.7724 -4.8179 -4.8179 -4.8108 -4.8108 -4.5405 -4.5405 -4.5289 -4.5289 -3.9633 -3.9633 -3.9587 -3.9587 7.3048 7.3083 k = 0.3103 0.5375 0.3081 ( 2234 PWs) bands (ev): -15.7733 -15.7733 -15.7733 -15.7733 -4.8241 -4.8241 -4.8175 -4.8175 -4.5290 -4.5290 -4.5179 -4.5179 -3.9640 -3.9640 -3.9594 -3.9594 7.2705 7.2729 k = 0.3046 0.5276 0.3081 ( 2234 PWs) bands (ev): -15.7743 -15.7743 -15.7743 -15.7743 -4.8310 -4.8310 -4.8250 -4.8250 -4.5155 -4.5155 -4.5050 -4.5050 -3.9649 -3.9649 -3.9603 -3.9603 7.2266 7.2293 k = 0.2989 0.5176 0.3081 ( 2238 PWs) bands (ev): -15.7757 -15.7757 -15.7757 -15.7757 -4.8381 -4.8381 -4.8326 -4.8326 -4.5005 -4.5005 -4.4905 -4.4905 -3.9661 -3.9661 -3.9614 -3.9614 7.1742 7.1763 k = 0.2931 0.5077 0.3081 ( 2242 PWs) bands (ev): -15.7773 -15.7773 -15.7773 -15.7773 -4.8450 -4.8450 -4.8400 -4.8400 -4.4843 -4.4843 -4.4747 -4.4747 -3.9675 -3.9675 -3.9627 -3.9627 7.1143 7.1152 k = 0.2874 0.4977 0.3081 ( 2242 PWs) bands (ev): -15.7791 -15.7791 -15.7791 -15.7791 -4.8514 -4.8514 -4.8468 -4.8468 -4.4672 -4.4672 -4.4580 -4.4580 -3.9690 -3.9690 -3.9642 -3.9642 7.0478 7.0494 k = 0.2816 0.4878 0.3081 ( 2238 PWs) bands (ev): -15.7813 -15.7813 -15.7813 -15.7813 -4.8571 -4.8571 -4.8529 -4.8529 -4.4495 -4.4495 -4.4405 -4.4405 -3.9707 -3.9707 -3.9658 -3.9658 6.9771 6.9783 k = 0.2759 0.4778 0.3081 ( 2238 PWs) bands (ev): -15.7838 -15.7838 -15.7838 -15.7838 -4.8619 -4.8619 -4.8580 -4.8580 -4.4313 -4.4313 -4.4226 -4.4226 -3.9725 -3.9725 -3.9676 -3.9676 6.9034 6.9039 k = 0.2701 0.4679 0.3081 ( 2234 PWs) bands (ev): -15.7865 -15.7865 -15.7865 -15.7865 -4.8656 -4.8656 -4.8620 -4.8620 -4.4128 -4.4128 -4.4043 -4.4043 -3.9745 -3.9745 -3.9695 -3.9695 6.8260 6.8275 k = 0.2644 0.4579 0.3081 ( 2230 PWs) bands (ev): -15.7896 -15.7896 -15.7896 -15.7896 -4.8681 -4.8681 -4.8648 -4.8648 -4.3942 -4.3942 -4.3858 -4.3858 -3.9766 -3.9766 -3.9715 -3.9715 6.7475 6.7485 k = 0.2586 0.4479 0.3081 ( 2226 PWs) bands (ev): -15.7929 -15.7929 -15.7929 -15.7929 -4.8694 -4.8694 -4.8663 -4.8663 -4.3755 -4.3755 -4.3672 -4.3672 -3.9789 -3.9789 -3.9736 -3.9736 6.6677 6.6681 k = 0.2529 0.4380 0.3081 ( 2228 PWs) bands (ev): -15.7965 -15.7965 -15.7965 -15.7965 -4.8695 -4.8695 -4.8666 -4.8666 -4.3568 -4.3568 -4.3487 -4.3487 -3.9812 -3.9812 -3.9758 -3.9758 6.5868 6.5876 k = 0.2471 0.4280 0.3081 ( 2224 PWs) bands (ev): -15.8004 -15.8004 -15.8004 -15.8004 -4.8682 -4.8682 -4.8655 -4.8655 -4.3383 -4.3383 -4.3302 -4.3302 -3.9836 -3.9836 -3.9781 -3.9781 6.5056 6.5065 k = 0.2414 0.4181 0.3081 ( 2228 PWs) bands (ev): -15.8045 -15.8045 -15.8045 -15.8045 -4.8656 -4.8656 -4.8631 -4.8631 -4.3200 -4.3200 -4.3119 -4.3119 -3.9860 -3.9860 -3.9804 -3.9804 6.4243 6.4247 k = 0.2356 0.4081 0.3081 ( 2232 PWs) bands (ev): -15.8090 -15.8090 -15.8090 -15.8090 -4.8617 -4.8617 -4.8593 -4.8593 -4.3020 -4.3020 -4.2939 -4.2939 -3.9884 -3.9884 -3.9826 -3.9826 6.3431 6.3437 k = 0.2299 0.3982 0.3081 ( 2236 PWs) bands (ev): -15.8136 -15.8136 -15.8136 -15.8136 -4.8564 -4.8564 -4.8541 -4.8541 -4.2844 -4.2844 -4.2762 -4.2762 -3.9907 -3.9907 -3.9847 -3.9847 6.2622 6.2627 k = 0.2241 0.3882 0.3081 ( 2236 PWs) bands (ev): -15.8186 -15.8186 -15.8186 -15.8186 -4.8499 -4.8499 -4.8477 -4.8477 -4.2671 -4.2671 -4.2589 -4.2589 -3.9928 -3.9928 -3.9866 -3.9866 6.1818 6.1822 k = 0.2184 0.3783 0.3081 ( 2232 PWs) bands (ev): -15.8237 -15.8237 -15.8237 -15.8237 -4.8420 -4.8420 -4.8399 -4.8399 -4.2503 -4.2503 -4.2420 -4.2420 -3.9947 -3.9947 -3.9883 -3.9883 6.1019 6.1023 k = 0.2126 0.3683 0.3081 ( 2230 PWs) bands (ev): -15.8291 -15.8291 -15.8291 -15.8291 -4.8329 -4.8329 -4.8310 -4.8310 -4.2341 -4.2341 -4.2256 -4.2256 -3.9963 -3.9963 -3.9897 -3.9897 6.0227 6.0231 k = 0.2069 0.3584 0.3081 ( 2222 PWs) bands (ev): -15.8347 -15.8347 -15.8347 -15.8347 -4.8227 -4.8227 -4.8209 -4.8209 -4.2184 -4.2184 -4.2098 -4.2098 -3.9975 -3.9975 -3.9907 -3.9907 5.9446 5.9446 k = 0.2011 0.3484 0.3081 ( 2222 PWs) bands (ev): -15.8405 -15.8405 -15.8405 -15.8405 -4.8115 -4.8115 -4.8097 -4.8097 -4.2034 -4.2034 -4.1946 -4.1946 -3.9984 -3.9984 -3.9913 -3.9913 5.8667 5.8670 k = 0.1954 0.3384 0.3081 ( 2220 PWs) bands (ev): -15.8465 -15.8465 -15.8465 -15.8465 -4.7993 -4.7993 -4.7976 -4.7976 -4.1890 -4.1890 -4.1801 -4.1801 -3.9986 -3.9986 -3.9914 -3.9914 5.7899 5.7902 k = 0.1897 0.3285 0.3081 ( 2220 PWs) bands (ev): -15.8526 -15.8526 -15.8526 -15.8526 -4.7862 -4.7862 -4.7846 -4.7846 -4.1755 -4.1755 -4.1665 -4.1665 -3.9983 -3.9983 -3.9909 -3.9909 5.7142 5.7145 k = 0.1839 0.3185 0.3081 ( 2224 PWs) bands (ev): -15.8588 -15.8588 -15.8588 -15.8588 -4.7723 -4.7723 -4.7708 -4.7708 -4.1627 -4.1627 -4.1536 -4.1536 -3.9973 -3.9973 -3.9897 -3.9897 5.6395 5.6398 k = 0.1782 0.3086 0.3081 ( 2228 PWs) bands (ev): -15.8652 -15.8652 -15.8652 -15.8652 -4.7578 -4.7578 -4.7563 -4.7563 -4.1507 -4.1507 -4.1416 -4.1416 -3.9955 -3.9955 -3.9879 -3.9879 5.5658 5.5660 k = 0.1724 0.2986 0.3081 ( 2240 PWs) bands (ev): -15.8717 -15.8717 -15.8717 -15.8717 -4.7428 -4.7428 -4.7414 -4.7414 -4.1395 -4.1395 -4.1305 -4.1305 -3.9929 -3.9929 -3.9852 -3.9852 5.4933 5.4935 k = 0.1667 0.2887 0.3081 ( 2236 PWs) bands (ev): -15.8782 -15.8782 -15.8782 -15.8782 -4.7273 -4.7273 -4.7260 -4.7260 -4.1290 -4.1290 -4.1202 -4.1202 -3.9892 -3.9892 -3.9817 -3.9817 5.4220 5.4222 k = 0.1609 0.2787 0.3081 ( 2240 PWs) bands (ev): -15.8848 -15.8848 -15.8848 -15.8848 -4.7116 -4.7116 -4.7104 -4.7104 -4.1191 -4.1191 -4.1106 -4.1106 -3.9848 -3.9848 -3.9775 -3.9775 5.3519 5.3520 k = 0.1552 0.2688 0.3081 ( 2236 PWs) bands (ev): -15.8914 -15.8914 -15.8914 -15.8914 -4.6959 -4.6959 -4.6947 -4.6947 -4.1097 -4.1097 -4.1015 -4.1015 -3.9795 -3.9795 -3.9725 -3.9725 5.2831 5.2833 k = 0.1494 0.2588 0.3081 ( 2232 PWs) bands (ev): -15.8981 -15.8981 -15.8981 -15.8981 -4.6801 -4.6801 -4.6790 -4.6790 -4.1006 -4.1006 -4.0928 -4.0928 -3.9735 -3.9735 -3.9669 -3.9669 5.2157 5.2159 k = 0.1437 0.2489 0.3081 ( 2248 PWs) bands (ev): -15.9047 -15.9047 -15.9047 -15.9047 -4.6647 -4.6647 -4.6637 -4.6637 -4.0918 -4.0918 -4.0846 -4.0846 -3.9670 -3.9670 -3.9608 -3.9608 5.1497 5.1498 k = 0.1379 0.2389 0.3081 ( 2252 PWs) bands (ev): -15.9113 -15.9113 -15.9113 -15.9113 -4.6497 -4.6497 -4.6487 -4.6487 -4.0830 -4.0830 -4.0762 -4.0762 -3.9600 -3.9600 -3.9543 -3.9543 5.0852 5.0853 k = 0.1322 0.2289 0.3081 ( 2252 PWs) bands (ev): -15.9178 -15.9178 -15.9178 -15.9178 -4.6351 -4.6351 -4.6342 -4.6342 -4.0739 -4.0739 -4.0677 -4.0677 -3.9528 -3.9528 -3.9475 -3.9475 5.0224 5.0224 k = 0.1264 0.2190 0.3081 ( 2250 PWs) bands (ev): -15.9243 -15.9243 -15.9243 -15.9243 -4.6212 -4.6212 -4.6204 -4.6204 -4.0645 -4.0645 -4.0588 -4.0588 -3.9453 -3.9453 -3.9405 -3.9405 4.9612 4.9613 k = 0.1207 0.2090 0.3081 ( 2246 PWs) bands (ev): -15.9306 -15.9306 -15.9306 -15.9306 -4.6080 -4.6080 -4.6073 -4.6073 -4.0545 -4.0545 -4.0494 -4.0494 -3.9379 -3.9379 -3.9334 -3.9334 4.9017 4.9018 k = 0.1149 0.1991 0.3081 ( 2242 PWs) bands (ev): -15.9368 -15.9368 -15.9368 -15.9368 -4.5958 -4.5958 -4.5951 -4.5951 -4.0441 -4.0441 -4.0394 -4.0394 -3.9305 -3.9305 -3.9264 -3.9264 4.8441 4.8442 k = 0.1092 0.1891 0.3081 ( 2238 PWs) bands (ev): -15.9429 -15.9429 -15.9429 -15.9429 -4.5845 -4.5845 -4.5839 -4.5839 -4.0331 -4.0331 -4.0289 -4.0289 -3.9232 -3.9232 -3.9195 -3.9195 4.7884 4.7885 k = 0.1034 0.1792 0.3081 ( 2242 PWs) bands (ev): -15.9488 -15.9488 -15.9488 -15.9488 -4.5741 -4.5741 -4.5736 -4.5736 -4.0216 -4.0216 -4.0178 -4.0178 -3.9161 -3.9161 -3.9128 -3.9128 4.7347 4.7347 k = 0.0977 0.1692 0.3081 ( 2238 PWs) bands (ev): -15.9545 -15.9545 -15.9545 -15.9545 -4.5649 -4.5649 -4.5644 -4.5644 -4.0095 -4.0095 -4.0061 -4.0061 -3.9092 -3.9092 -3.9062 -3.9062 4.6831 4.6832 k = 0.0920 0.1593 0.3081 ( 2238 PWs) bands (ev): -15.9600 -15.9600 -15.9600 -15.9600 -4.5565 -4.5565 -4.5562 -4.5562 -3.9970 -3.9970 -3.9940 -3.9940 -3.9027 -3.9027 -3.9000 -3.9000 4.6338 4.6338 k = 0.0862 0.1493 0.3081 ( 2238 PWs) bands (ev): -15.9653 -15.9653 -15.9653 -15.9653 -4.5492 -4.5492 -4.5489 -4.5489 -3.9842 -3.9842 -3.9814 -3.9814 -3.8965 -3.8965 -3.8940 -3.8940 4.5867 4.5867 k = 0.0805 0.1394 0.3081 ( 2242 PWs) bands (ev): -15.9703 -15.9703 -15.9703 -15.9703 -4.5428 -4.5428 -4.5426 -4.5426 -3.9712 -3.9712 -3.9687 -3.9687 -3.8906 -3.8906 -3.8884 -3.8884 4.5421 4.5421 k = 0.0747 0.1294 0.3081 ( 2246 PWs) bands (ev): -15.9751 -15.9751 -15.9751 -15.9751 -4.5373 -4.5373 -4.5371 -4.5371 -3.9581 -3.9581 -3.9560 -3.9560 -3.8850 -3.8850 -3.8831 -3.8831 4.4999 4.5000 k = 0.0690 0.1195 0.3081 ( 2242 PWs) bands (ev): -15.9795 -15.9795 -15.9795 -15.9795 -4.5326 -4.5326 -4.5324 -4.5324 -3.9451 -3.9451 -3.9432 -3.9432 -3.8799 -3.8799 -3.8781 -3.8781 4.4604 4.4605 k = 0.0632 0.1095 0.3081 ( 2246 PWs) bands (ev): -15.9837 -15.9837 -15.9837 -15.9837 -4.5286 -4.5286 -4.5285 -4.5285 -3.9324 -3.9324 -3.9308 -3.9308 -3.8750 -3.8750 -3.8735 -3.8735 4.4237 4.4237 k = 0.0575 0.0995 0.3081 ( 2246 PWs) bands (ev): -15.9876 -15.9876 -15.9876 -15.9876 -4.5252 -4.5252 -4.5251 -4.5251 -3.9202 -3.9202 -3.9188 -3.9188 -3.8706 -3.8706 -3.8692 -3.8692 4.3897 4.3897 k = 0.0517 0.0896 0.3081 ( 2238 PWs) bands (ev): -15.9911 -15.9911 -15.9911 -15.9911 -4.5224 -4.5224 -4.5223 -4.5223 -3.9086 -3.9086 -3.9074 -3.9074 -3.8664 -3.8664 -3.8652 -3.8652 4.3587 4.3587 k = 0.0460 0.0796 0.3081 ( 2242 PWs) bands (ev): -15.9943 -15.9943 -15.9943 -15.9943 -4.5201 -4.5201 -4.5201 -4.5201 -3.8979 -3.8979 -3.8969 -3.8969 -3.8626 -3.8626 -3.8616 -3.8616 4.3306 4.3306 k = 0.0402 0.0697 0.3081 ( 2242 PWs) bands (ev): -15.9972 -15.9972 -15.9972 -15.9972 -4.5182 -4.5182 -4.5182 -4.5182 -3.8882 -3.8882 -3.8874 -3.8874 -3.8592 -3.8592 -3.8583 -3.8583 4.3057 4.3057 k = 0.0345 0.0597 0.3081 ( 2242 PWs) bands (ev): -15.9996 -15.9996 -15.9996 -15.9996 -4.5167 -4.5167 -4.5167 -4.5167 -3.8797 -3.8797 -3.8790 -3.8790 -3.8560 -3.8560 -3.8554 -3.8554 4.2839 4.2839 k = 0.0287 0.0498 0.3081 ( 2242 PWs) bands (ev): -16.0018 -16.0018 -16.0018 -16.0018 -4.5155 -4.5155 -4.5155 -4.5155 -3.8725 -3.8725 -3.8721 -3.8721 -3.8530 -3.8530 -3.8525 -3.8525 4.2653 4.2653 k = 0.0230 0.0398 0.3081 ( 2246 PWs) bands (ev): -16.0035 -16.0035 -16.0035 -16.0035 -4.5146 -4.5146 -4.5146 -4.5146 -3.8669 -3.8669 -3.8666 -3.8666 -3.8501 -3.8501 -3.8499 -3.8499 4.2500 4.2500 k = 0.0172 0.0299 0.3081 ( 2234 PWs) bands (ev): -16.0049 -16.0049 -16.0049 -16.0049 -4.5139 -4.5139 -4.5139 -4.5139 -3.8626 -3.8626 -3.8625 -3.8625 -3.8475 -3.8475 -3.8474 -3.8474 4.2381 4.2381 k = 0.0115 0.0199 0.3081 ( 2232 PWs) bands (ev): -16.0059 -16.0059 -16.0059 -16.0059 -4.5135 -4.5135 -4.5135 -4.5135 -3.8599 -3.8599 -3.8598 -3.8598 -3.8454 -3.8454 -3.8454 -3.8454 4.2295 4.2295 k = 0.0057 0.0100 0.3081 ( 2232 PWs) bands (ev): -16.0064 -16.0064 -16.0064 -16.0064 -4.5132 -4.5132 -4.5132 -4.5132 -3.8583 -3.8583 -3.8583 -3.8583 -3.8441 -3.8441 -3.8441 -3.8441 4.2244 4.2244 k = 0.0000 0.0000 0.3081 ( 2232 PWs) bands (ev): -16.0066 -16.0066 -16.0066 -16.0066 -4.5131 -4.5131 -4.5131 -4.5131 -3.8579 -3.8579 -3.8579 -3.8579 -3.8436 -3.8436 -3.8436 -3.8436 4.2227 4.2227 k = 0.5000 0.2887 0.3081 ( 2240 PWs) bands (ev): -15.7979 -15.7979 -15.7979 -15.7979 -5.0376 -5.0376 -5.0376 -5.0376 -4.0743 -4.0743 -4.0743 -4.0743 -4.0490 -4.0490 -4.0490 -4.0490 6.6308 6.6308 k = 0.5000 0.2887 0.2967 ( 2238 PWs) bands (ev): -15.8008 -15.8008 -15.7950 -15.7950 -5.0455 -5.0455 -5.0287 -5.0287 -4.0863 -4.0863 -4.0643 -4.0643 -4.0563 -4.0563 -4.0408 -4.0408 6.6234 6.6235 k = 0.5000 0.2887 0.2852 ( 2238 PWs) bands (ev): -15.8037 -15.8037 -15.7921 -15.7921 -5.0524 -5.0524 -5.0189 -5.0189 -4.0993 -4.0993 -4.0666 -4.0666 -4.0522 -4.0522 -4.0326 -4.0326 6.6157 6.6157 k = 0.5000 0.2887 0.2738 ( 2238 PWs) bands (ev): -15.8066 -15.8066 -15.7892 -15.7892 -5.0584 -5.0584 -5.0082 -5.0082 -4.1135 -4.1135 -4.0744 -4.0744 -4.0437 -4.0437 -4.0245 -4.0245 6.6077 6.6078 k = 0.5000 0.2887 0.2624 ( 2238 PWs) bands (ev): -15.8095 -15.8095 -15.7864 -15.7864 -5.0633 -5.0633 -4.9967 -4.9967 -4.1286 -4.1286 -4.0823 -4.0823 -4.0360 -4.0360 -4.0166 -4.0166 6.5997 6.5997 k = 0.5000 0.2887 0.2510 ( 2240 PWs) bands (ev): -15.8123 -15.8123 -15.7836 -15.7836 -5.0672 -5.0672 -4.9844 -4.9844 -4.1446 -4.1446 -4.0901 -4.0901 -4.0293 -4.0293 -4.0088 -4.0088 6.5916 6.5916 k = 0.5000 0.2887 0.2396 ( 2236 PWs) bands (ev): -15.8150 -15.8150 -15.7809 -15.7809 -5.0701 -5.0701 -4.9714 -4.9714 -4.1614 -4.1614 -4.0978 -4.0978 -4.0237 -4.0237 -4.0012 -4.0012 6.5836 6.5836 k = 0.5000 0.2887 0.2282 ( 2228 PWs) bands (ev): -15.8178 -15.8178 -15.7782 -15.7782 -5.0720 -5.0720 -4.9576 -4.9576 -4.1788 -4.1788 -4.1052 -4.1052 -4.0192 -4.0192 -3.9938 -3.9938 6.5757 6.5757 k = 0.5000 0.2887 0.2168 ( 2224 PWs) bands (ev): -15.8204 -15.8204 -15.7756 -15.7756 -5.0730 -5.0730 -4.9433 -4.9433 -4.1969 -4.1969 -4.1125 -4.1125 -4.0160 -4.0160 -3.9866 -3.9866 6.5681 6.5681 k = 0.5000 0.2887 0.2054 ( 2228 PWs) bands (ev): -15.8230 -15.8230 -15.7730 -15.7730 -5.0730 -5.0730 -4.9285 -4.9285 -4.2154 -4.2154 -4.1195 -4.1195 -4.0139 -4.0139 -3.9797 -3.9797 6.5606 6.5606 k = 0.5000 0.2887 0.1940 ( 2228 PWs) bands (ev): -15.8255 -15.8255 -15.7706 -15.7706 -5.0721 -5.0721 -4.9132 -4.9132 -4.2344 -4.2344 -4.1263 -4.1263 -4.0130 -4.0130 -3.9728 -3.9728 6.5534 6.5534 k = 0.5000 0.2887 0.1826 ( 2226 PWs) bands (ev): -15.8279 -15.8279 -15.7682 -15.7682 -5.0703 -5.0703 -4.8976 -4.8976 -4.2537 -4.2537 -4.1328 -4.1328 -4.0131 -4.0131 -3.9662 -3.9662 6.5466 6.5466 k = 0.5000 0.2887 0.1711 ( 2228 PWs) bands (ev): -15.8302 -15.8302 -15.7659 -15.7659 -5.0677 -5.0677 -4.8818 -4.8818 -4.2730 -4.2730 -4.1391 -4.1391 -4.0143 -4.0143 -3.9599 -3.9599 6.5401 6.5401 k = 0.5000 0.2887 0.1597 ( 2236 PWs) bands (ev): -15.8324 -15.8324 -15.7638 -15.7638 -5.0644 -5.0644 -4.8658 -4.8658 -4.2925 -4.2925 -4.1450 -4.1450 -4.0165 -4.0165 -3.9538 -3.9538 6.5339 6.5339 k = 0.5000 0.2887 0.1483 ( 2234 PWs) bands (ev): -15.8345 -15.8345 -15.7618 -15.7618 -5.0603 -5.0603 -4.8499 -4.8499 -4.3118 -4.3118 -4.1506 -4.1506 -4.0194 -4.0194 -3.9480 -3.9480 6.5281 6.5281 k = 0.5000 0.2887 0.1369 ( 2232 PWs) bands (ev): -15.8364 -15.8364 -15.7599 -15.7599 -5.0557 -5.0557 -4.8341 -4.8341 -4.3307 -4.3307 -4.1558 -4.1558 -4.0231 -4.0231 -3.9425 -3.9425 6.5227 6.5227 k = 0.5000 0.2887 0.1255 ( 2232 PWs) bands (ev): -15.8383 -15.8383 -15.7581 -15.7581 -5.0506 -5.0506 -4.8186 -4.8186 -4.3493 -4.3493 -4.1607 -4.1607 -4.0274 -4.0274 -3.9374 -3.9374 6.5178 6.5178 k = 0.5000 0.2887 0.1141 ( 2240 PWs) bands (ev): -15.8399 -15.8399 -15.7564 -15.7564 -5.0452 -5.0452 -4.8035 -4.8035 -4.3674 -4.3674 -4.1652 -4.1652 -4.0322 -4.0322 -3.9326 -3.9326 6.5132 6.5132 k = 0.5000 0.2887 0.1027 ( 2242 PWs) bands (ev): -15.8415 -15.8415 -15.7549 -15.7549 -5.0395 -5.0395 -4.7891 -4.7891 -4.3845 -4.3845 -4.1694 -4.1694 -4.0373 -4.0373 -3.9283 -3.9283 6.5091 6.5091 k = 0.5000 0.2887 0.0913 ( 2246 PWs) bands (ev): -15.8429 -15.8429 -15.7536 -15.7536 -5.0337 -5.0337 -4.7755 -4.7755 -4.4007 -4.4007 -4.1731 -4.1731 -4.0425 -4.0425 -3.9244 -3.9244 6.5054 6.5054 k = 0.5000 0.2887 0.0799 ( 2246 PWs) bands (ev): -15.8441 -15.8441 -15.7524 -15.7524 -5.0279 -5.0279 -4.7629 -4.7629 -4.4157 -4.4157 -4.1764 -4.1764 -4.0477 -4.0477 -3.9208 -3.9208 6.5021 6.5021 k = 0.5000 0.2887 0.0685 ( 2246 PWs) bands (ev): -15.8452 -15.8452 -15.7513 -15.7513 -5.0225 -5.0225 -4.7514 -4.7514 -4.4292 -4.4292 -4.1793 -4.1793 -4.0527 -4.0527 -3.9178 -3.9178 6.4992 6.4992 k = 0.5000 0.2887 0.0570 ( 2242 PWs) bands (ev): -15.8461 -15.8461 -15.7504 -15.7504 -5.0174 -5.0174 -4.7412 -4.7412 -4.4411 -4.4411 -4.1817 -4.1817 -4.0574 -4.0574 -3.9151 -3.9151 6.4968 6.4968 k = 0.5000 0.2887 0.0456 ( 2242 PWs) bands (ev): -15.8469 -15.8469 -15.7497 -15.7497 -5.0129 -5.0129 -4.7326 -4.7326 -4.4512 -4.4512 -4.1837 -4.1837 -4.0615 -4.0615 -3.9130 -3.9130 6.4949 6.4949 k = 0.5000 0.2887 0.0342 ( 2238 PWs) bands (ev): -15.8475 -15.8475 -15.7491 -15.7491 -5.0093 -5.0093 -4.7258 -4.7258 -4.4593 -4.4593 -4.1853 -4.1853 -4.0647 -4.0647 -3.9113 -3.9113 6.4933 6.4933 k = 0.5000 0.2887 0.0228 ( 2234 PWs) bands (ev): -15.8479 -15.8479 -15.7487 -15.7487 -5.0065 -5.0065 -4.7208 -4.7208 -4.4652 -4.4652 -4.1863 -4.1863 -4.0672 -4.0672 -3.9101 -3.9101 6.4922 6.4922 k = 0.5000 0.2887 0.0114 ( 2230 PWs) bands (ev): -15.8482 -15.8482 -15.7484 -15.7484 -5.0048 -5.0048 -4.7177 -4.7177 -4.4688 -4.4688 -4.1870 -4.1870 -4.0687 -4.0687 -3.9093 -3.9093 6.4916 6.4916 k = 0.5000 0.2887-0.0000 ( 2236 PWs) bands (ev): -15.8483 -15.8483 -15.7484 -15.7484 -5.0041 -5.0041 -4.7167 -4.7167 -4.4701 -4.4701 -4.1873 -4.1873 -4.0693 -4.0693 -3.9090 -3.9090 6.4914 6.4914 k = 0.3333 0.5774-0.0000 ( 2235 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7805 -4.7805 -4.5541 -4.5541 -4.5413 -4.5413 -4.3049 -4.3049 -4.2432 -4.2432 -4.2427 -4.2427 6.9269 6.9269 k = 0.3333 0.5774 0.0114 ( 2238 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7801 -4.7801 -4.5557 -4.5557 -4.5430 -4.5430 -4.3053 -4.3053 -4.2415 -4.2415 -4.2409 -4.2409 6.9275 6.9275 k = 0.3333 0.5774 0.0228 ( 2238 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7790 -4.7790 -4.5604 -4.5604 -4.5480 -4.5480 -4.3065 -4.3065 -4.2365 -4.2365 -4.2358 -4.2358 6.9293 6.9293 k = 0.3333 0.5774 0.0342 ( 2247 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7771 -4.7771 -4.5680 -4.5680 -4.5559 -4.5559 -4.3087 -4.3087 -4.2286 -4.2286 -4.2276 -4.2276 6.9323 6.9323 k = 0.3333 0.5774 0.0456 ( 2247 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7745 -4.7745 -4.5779 -4.5779 -4.5661 -4.5661 -4.3116 -4.3116 -4.2181 -4.2181 -4.2169 -4.2169 6.9364 6.9364 k = 0.3333 0.5774 0.0570 ( 2238 PWs) bands (ev): -15.7723 -15.7723 -15.7723 -15.7723 -4.7711 -4.7711 -4.5895 -4.5895 -4.5781 -4.5781 -4.3153 -4.3153 -4.2055 -4.2055 -4.2040 -4.2040 6.9417 6.9417 k = 0.3333 0.5774 0.0685 ( 2238 PWs) bands (ev): -15.7722 -15.7722 -15.7722 -15.7722 -4.7671 -4.7671 -4.6025 -4.6025 -4.5915 -4.5915 -4.3199 -4.3199 -4.1916 -4.1916 -4.1898 -4.1898 6.9483 6.9483 k = 0.3333 0.5774 0.0799 ( 2238 PWs) bands (ev): -15.7722 -15.7722 -15.7722 -15.7722 -4.7623 -4.7623 -4.6165 -4.6165 -4.6058 -4.6058 -4.3253 -4.3253 -4.1766 -4.1766 -4.1745 -4.1745 6.9559 6.9559 k = 0.3333 0.5774 0.0913 ( 2238 PWs) bands (ev): -15.7721 -15.7721 -15.7721 -15.7721 -4.7568 -4.7568 -4.6310 -4.6310 -4.6206 -4.6206 -4.3315 -4.3315 -4.1609 -4.1609 -4.1585 -4.1585 6.9648 6.9648 k = 0.3333 0.5774 0.1027 ( 2232 PWs) bands (ev): -15.7721 -15.7721 -15.7721 -15.7721 -4.7506 -4.7506 -4.6457 -4.6457 -4.6357 -4.6357 -4.3384 -4.3384 -4.1448 -4.1448 -4.1420 -4.1420 6.9748 6.9749 k = 0.3333 0.5774 0.1141 ( 2226 PWs) bands (ev): -15.7721 -15.7721 -15.7721 -15.7721 -4.7438 -4.7438 -4.6606 -4.6606 -4.6507 -4.6507 -4.3461 -4.3461 -4.1285 -4.1285 -4.1255 -4.1255 6.9861 6.9861 k = 0.3333 0.5774 0.1255 ( 2226 PWs) bands (ev): -15.7720 -15.7720 -15.7720 -15.7720 -4.7363 -4.7363 -4.6752 -4.6752 -4.6656 -4.6656 -4.3544 -4.3544 -4.1123 -4.1123 -4.1092 -4.1092 6.9985 6.9985 k = 0.3333 0.5774 0.1369 ( 2232 PWs) bands (ev): -15.7720 -15.7720 -15.7720 -15.7720 -4.7283 -4.7283 -4.6896 -4.6896 -4.6801 -4.6801 -4.3635 -4.3635 -4.0965 -4.0965 -4.0931 -4.0931 7.0120 7.0120 k = 0.3333 0.5774 0.1483 ( 2232 PWs) bands (ev): -15.7719 -15.7719 -15.7719 -15.7719 -4.7197 -4.7197 -4.7035 -4.7035 -4.6940 -4.6940 -4.3732 -4.3732 -4.0811 -4.0811 -4.0776 -4.0776 7.0267 7.0267 k = 0.3333 0.5774 0.1597 ( 2232 PWs) bands (ev): -15.7719 -15.7719 -15.7719 -15.7719 -4.7169 -4.7169 -4.7123 -4.7123 -4.7056 -4.7056 -4.3835 -4.3835 -4.0662 -4.0662 -4.0625 -4.0625 7.0426 7.0426 k = 0.3333 0.5774 0.1711 ( 2238 PWs) bands (ev): -15.7718 -15.7718 -15.7718 -15.7718 -4.7296 -4.7296 -4.7213 -4.7213 -4.6996 -4.6996 -4.3943 -4.3943 -4.0520 -4.0520 -4.0482 -4.0482 7.0595 7.0595 k = 0.3333 0.5774 0.1826 ( 2238 PWs) bands (ev): -15.7718 -15.7718 -15.7718 -15.7718 -4.7415 -4.7415 -4.7331 -4.7331 -4.6895 -4.6895 -4.4057 -4.4057 -4.0386 -4.0386 -4.0346 -4.0346 7.0777 7.0777 k = 0.3333 0.5774 0.1940 ( 2241 PWs) bands (ev): -15.7717 -15.7717 -15.7717 -15.7717 -4.7526 -4.7526 -4.7442 -4.7442 -4.6787 -4.6787 -4.4174 -4.4174 -4.0261 -4.0261 -4.0220 -4.0220 7.0969 7.0969 k = 0.3333 0.5774 0.2054 ( 2241 PWs) bands (ev): -15.7717 -15.7717 -15.7717 -15.7717 -4.7628 -4.7628 -4.7545 -4.7545 -4.6674 -4.6674 -4.4296 -4.4296 -4.0144 -4.0144 -4.0103 -4.0103 7.1173 7.1173 k = 0.3333 0.5774 0.2168 ( 2241 PWs) bands (ev): -15.7716 -15.7716 -15.7716 -15.7716 -4.7721 -4.7721 -4.7638 -4.7638 -4.6557 -4.6557 -4.4422 -4.4422 -4.0039 -4.0039 -3.9996 -3.9996 7.1388 7.1388 k = 0.3333 0.5774 0.2282 ( 2241 PWs) bands (ev): -15.7716 -15.7716 -15.7716 -15.7716 -4.7804 -4.7804 -4.7722 -4.7722 -4.6436 -4.6436 -4.4550 -4.4550 -3.9943 -3.9943 -3.9900 -3.9900 7.1614 7.1614 k = 0.3333 0.5774 0.2396 ( 2253 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.7878 -4.7878 -4.7796 -4.7796 -4.6312 -4.6312 -4.4683 -4.4683 -3.9860 -3.9860 -3.9816 -3.9816 7.1850 7.1850 k = 0.3333 0.5774 0.2510 ( 2247 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.7939 -4.7939 -4.7858 -4.7858 -4.6184 -4.6184 -4.4816 -4.4816 -3.9788 -3.9788 -3.9744 -3.9744 7.2098 7.2098 k = 0.3333 0.5774 0.2624 ( 2250 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.7991 -4.7991 -4.7910 -4.7910 -4.6054 -4.6054 -4.4952 -4.4952 -3.9730 -3.9730 -3.9685 -3.9685 7.2356 7.2356 k = 0.3333 0.5774 0.2738 ( 2247 PWs) bands (ev): -15.7715 -15.7715 -15.7715 -15.7715 -4.8031 -4.8031 -4.7950 -4.7950 -4.5922 -4.5922 -4.5088 -4.5088 -3.9683 -3.9683 -3.9638 -3.9638 7.2625 7.2625 k = 0.3333 0.5774 0.2852 ( 2250 PWs) bands (ev): -15.7714 -15.7714 -15.7714 -15.7714 -4.8059 -4.8059 -4.7979 -4.7979 -4.5789 -4.5789 -4.5224 -4.5224 -3.9650 -3.9650 -3.9605 -3.9605 7.2904 7.2904 k = 0.3333 0.5774 0.2967 ( 2250 PWs) bands (ev): -15.7714 -15.7714 -15.7714 -15.7714 -4.8077 -4.8077 -4.7996 -4.7996 -4.5658 -4.5658 -4.5355 -4.5355 -3.9630 -3.9630 -3.9585 -3.9585 7.3192 7.3192 k = 0.3333 0.5774 0.3081 ( 2250 PWs) bands (ev): -15.7714 -15.7714 -15.7714 -15.7714 -4.8083 -4.8083 -4.8002 -4.8002 -4.5570 -4.5570 -4.5445 -4.5445 -3.9624 -3.9624 -3.9578 -3.9578 7.3474 7.3510 Writing output data file N2.save init_run : 0.05s CPU 0.18s WALL ( 1 calls) electrons : 22.36s CPU 23.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 22.36s CPU 23.06s 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 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 364 calls) cegterg : 20.08s CPU 20.52s WALL ( 397 calls) Called by sum_band: Called by *egterg: h_psi : 9.83s CPU 10.50s WALL ( 6051 calls) s_psi : 0.14s CPU 0.12s WALL ( 6051 calls) g_psi : 0.02s CPU 0.03s WALL ( 5290 calls) cdiaghg : 10.06s CPU 9.98s WALL ( 5654 calls) cegterg:over : 0.62s CPU 0.57s WALL ( 5290 calls) cegterg:upda : 0.44s CPU 0.48s WALL ( 5290 calls) cegterg:last : 0.22s CPU 0.20s WALL ( 761 calls) cdiaghg:chol : 0.59s CPU 0.56s WALL ( 5654 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 5654 calls) cdiaghg:para : 0.61s CPU 0.75s WALL ( 11308 calls) Called by h_psi: h_psi:vloc : 9.38s CPU 10.06s WALL ( 6051 calls) h_psi:vnl : 0.44s CPU 0.42s WALL ( 6051 calls) add_vuspsi : 0.10s CPU 0.14s WALL ( 6051 calls) General routines calbec : 0.33s CPU 0.27s WALL ( 6051 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.90s CPU 9.46s WALL ( 179556 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.08s WALL ( 728 calls) Parallel routines fft_scatter : 3.85s CPU 4.01s WALL ( 179579 calls) PWSCF : 27.54s CPU 36.24s WALL This run was terminated on: 20:55:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=