Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Li3N.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 38 38 10 1202 1202 182 Max 39 39 11 1207 1207 189 Sum 1369 1369 385 43367 43367 6661 bravais-lattice index = 14 lattice parameter (alat) = 6.9481 a.u. unit-cell volume = 306.5837 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.948126 celldm(2)= 1.000000 celldm(3)= 1.055396 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 1.055396 ) 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 0.947512 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 404 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0024752 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0024752 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0024752 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0024752 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0024752 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0024752 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0024752 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0024752 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0024752 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0024752 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0024752 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0024752 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0024752 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0024752 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0024752 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0024752 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0024752 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0024752 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0024752 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0024752 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0024752 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0024752 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0024752 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0024752 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0024752 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0024752 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0024752 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0024752 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0024752 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0024752 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0024752 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0024752 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0024752 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0024752 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0024752 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0024752 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0024752 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0024752 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0024752 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0024752 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0024752 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024752 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024752 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0024752 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0024752 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0024752 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0024752 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0024752 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0024752 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0024752 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0024752 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0024752 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0024752 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0024752 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0024752 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0024752 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0024752 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0024752 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0024752 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0024752 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0024752 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0024752 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0024752 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0024752 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0024752 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0024752 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0024752 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0024752 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0024752 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0024752 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0024752 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024752 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024752 k( 83) = ( 0.3274854 0.5672213 -0.0000000), wk = 0.0024752 k( 84) = ( 0.3216374 0.5570924 -0.0000000), wk = 0.0024752 k( 85) = ( 0.3157895 0.5469634 -0.0000000), wk = 0.0024752 k( 86) = ( 0.3099415 0.5368345 -0.0000000), wk = 0.0024752 k( 87) = ( 0.3040936 0.5267055 -0.0000000), wk = 0.0024752 k( 88) = ( 0.2982456 0.5165765 -0.0000000), wk = 0.0024752 k( 89) = ( 0.2923977 0.5064476 -0.0000000), wk = 0.0024752 k( 90) = ( 0.2865497 0.4963187 -0.0000000), wk = 0.0024752 k( 91) = ( 0.2807018 0.4861897 -0.0000000), wk = 0.0024752 k( 92) = ( 0.2748538 0.4760607 -0.0000000), wk = 0.0024752 k( 93) = ( 0.2690058 0.4659318 -0.0000000), wk = 0.0024752 k( 94) = ( 0.2631579 0.4558028 -0.0000000), wk = 0.0024752 k( 95) = ( 0.2573099 0.4456739 -0.0000000), wk = 0.0024752 k( 96) = ( 0.2514620 0.4355449 -0.0000000), wk = 0.0024752 k( 97) = ( 0.2456140 0.4254160 -0.0000000), wk = 0.0024752 k( 98) = ( 0.2397661 0.4152870 -0.0000000), wk = 0.0024752 k( 99) = ( 0.2339181 0.4051581 -0.0000000), wk = 0.0024752 k( 100) = ( 0.2280702 0.3950291 -0.0000000), wk = 0.0024752 k( 101) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0024752 k( 102) = ( 0.2163743 0.3747712 -0.0000000), wk = 0.0024752 k( 103) = ( 0.2105263 0.3646423 -0.0000000), wk = 0.0024752 k( 104) = ( 0.2046784 0.3545133 -0.0000000), wk = 0.0024752 k( 105) = ( 0.1988304 0.3443844 -0.0000000), wk = 0.0024752 k( 106) = ( 0.1929825 0.3342554 -0.0000000), wk = 0.0024752 k( 107) = ( 0.1871345 0.3241265 -0.0000000), wk = 0.0024752 k( 108) = ( 0.1812865 0.3139975 -0.0000000), wk = 0.0024752 k( 109) = ( 0.1754386 0.3038686 -0.0000000), wk = 0.0024752 k( 110) = ( 0.1695906 0.2937396 -0.0000000), wk = 0.0024752 k( 111) = ( 0.1637427 0.2836107 -0.0000000), wk = 0.0024752 k( 112) = ( 0.1578947 0.2734817 -0.0000000), wk = 0.0024752 k( 113) = ( 0.1520468 0.2633527 -0.0000000), wk = 0.0024752 k( 114) = ( 0.1461988 0.2532238 -0.0000000), wk = 0.0024752 k( 115) = ( 0.1403509 0.2430949 -0.0000000), wk = 0.0024752 k( 116) = ( 0.1345029 0.2329659 -0.0000000), wk = 0.0024752 k( 117) = ( 0.1286550 0.2228369 -0.0000000), wk = 0.0024752 k( 118) = ( 0.1228070 0.2127080 -0.0000000), wk = 0.0024752 k( 119) = ( 0.1169591 0.2025790 -0.0000000), wk = 0.0024752 k( 120) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0024752 k( 121) = ( 0.1052632 0.1823211 -0.0000000), wk = 0.0024752 k( 122) = ( 0.0994152 0.1721922 -0.0000000), wk = 0.0024752 k( 123) = ( 0.0935673 0.1620632 -0.0000000), wk = 0.0024752 k( 124) = ( 0.0877193 0.1519343 -0.0000000), wk = 0.0024752 k( 125) = ( 0.0818713 0.1418053 -0.0000000), wk = 0.0024752 k( 126) = ( 0.0760234 0.1316764 -0.0000000), wk = 0.0024752 k( 127) = ( 0.0701754 0.1215474 -0.0000000), wk = 0.0024752 k( 128) = ( 0.0643275 0.1114185 -0.0000000), wk = 0.0024752 k( 129) = ( 0.0584795 0.1012895 -0.0000000), wk = 0.0024752 k( 130) = ( 0.0526316 0.0911606 -0.0000000), wk = 0.0024752 k( 131) = ( 0.0467836 0.0810316 -0.0000000), wk = 0.0024752 k( 132) = ( 0.0409357 0.0709027 -0.0000000), wk = 0.0024752 k( 133) = ( 0.0350877 0.0607737 -0.0000000), wk = 0.0024752 k( 134) = ( 0.0292398 0.0506448 -0.0000000), wk = 0.0024752 k( 135) = ( 0.0233918 0.0405158 -0.0000000), wk = 0.0024752 k( 136) = ( 0.0175439 0.0303869 -0.0000000), wk = 0.0024752 k( 137) = ( 0.0116959 0.0202579 -0.0000000), wk = 0.0024752 k( 138) = ( 0.0058480 0.0101289 -0.0000000), wk = 0.0024752 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 141) = ( 0.0000000 0.0000000 0.0115550), wk = 0.0024752 k( 142) = ( 0.0000000 0.0000000 0.0231100), wk = 0.0024752 k( 143) = ( 0.0000000 0.0000000 0.0346651), wk = 0.0024752 k( 144) = ( 0.0000000 0.0000000 0.0462201), wk = 0.0024752 k( 145) = ( 0.0000000 0.0000000 0.0577751), wk = 0.0024752 k( 146) = ( 0.0000000 0.0000000 0.0693301), wk = 0.0024752 k( 147) = ( 0.0000000 0.0000000 0.0808851), wk = 0.0024752 k( 148) = ( 0.0000000 0.0000000 0.0924402), wk = 0.0024752 k( 149) = ( 0.0000000 0.0000000 0.1039952), wk = 0.0024752 k( 150) = ( 0.0000000 0.0000000 0.1155502), wk = 0.0024752 k( 151) = ( 0.0000000 0.0000000 0.1271052), wk = 0.0024752 k( 152) = ( 0.0000000 0.0000000 0.1386602), wk = 0.0024752 k( 153) = ( 0.0000000 0.0000000 0.1502152), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.1617703), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.1733253), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.1848803), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.1964353), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.2079903), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.2195454), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.2311004), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.2426554), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.2542104), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.2657654), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.2773204), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.2888755), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.3004305), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.3119855), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.3235405), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.3350955), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.3466506), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.3582056), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.3697606), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.3813156), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.3928706), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.4044256), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.4159807), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.4275357), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.4390907), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.4506457), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.4622007), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.4737558), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.4737558), wk = 0.0024752 k( 183) = ( 0.0100000 0.0057735 0.4737558), wk = 0.0024752 k( 184) = ( 0.0200000 0.0115470 0.4737558), wk = 0.0024752 k( 185) = ( 0.0300000 0.0173205 0.4737558), wk = 0.0024752 k( 186) = ( 0.0400000 0.0230940 0.4737558), wk = 0.0024752 k( 187) = ( 0.0500000 0.0288675 0.4737558), wk = 0.0024752 k( 188) = ( 0.0600000 0.0346410 0.4737558), wk = 0.0024752 k( 189) = ( 0.0700000 0.0404145 0.4737558), wk = 0.0024752 k( 190) = ( 0.0800000 0.0461880 0.4737558), wk = 0.0024752 k( 191) = ( 0.0900000 0.0519615 0.4737558), wk = 0.0024752 k( 192) = ( 0.1000000 0.0577350 0.4737558), wk = 0.0024752 k( 193) = ( 0.1100000 0.0635085 0.4737558), wk = 0.0024752 k( 194) = ( 0.1200000 0.0692820 0.4737558), wk = 0.0024752 k( 195) = ( 0.1300000 0.0750555 0.4737558), wk = 0.0024752 k( 196) = ( 0.1400000 0.0808290 0.4737558), wk = 0.0024752 k( 197) = ( 0.1500000 0.0866025 0.4737558), wk = 0.0024752 k( 198) = ( 0.1600000 0.0923760 0.4737558), wk = 0.0024752 k( 199) = ( 0.1700000 0.0981495 0.4737558), wk = 0.0024752 k( 200) = ( 0.1800000 0.1039230 0.4737558), wk = 0.0024752 k( 201) = ( 0.1900000 0.1096966 0.4737558), wk = 0.0024752 k( 202) = ( 0.2000000 0.1154701 0.4737558), wk = 0.0024752 k( 203) = ( 0.2100000 0.1212436 0.4737558), wk = 0.0024752 k( 204) = ( 0.2200000 0.1270171 0.4737558), wk = 0.0024752 k( 205) = ( 0.2300000 0.1327906 0.4737558), wk = 0.0024752 k( 206) = ( 0.2400000 0.1385641 0.4737558), wk = 0.0024752 k( 207) = ( 0.2500000 0.1443376 0.4737558), wk = 0.0024752 k( 208) = ( 0.2600000 0.1501111 0.4737558), wk = 0.0024752 k( 209) = ( 0.2700000 0.1558846 0.4737558), wk = 0.0024752 k( 210) = ( 0.2800000 0.1616581 0.4737558), wk = 0.0024752 k( 211) = ( 0.2900000 0.1674316 0.4737558), wk = 0.0024752 k( 212) = ( 0.3000000 0.1732051 0.4737558), wk = 0.0024752 k( 213) = ( 0.3100000 0.1789786 0.4737558), wk = 0.0024752 k( 214) = ( 0.3200000 0.1847521 0.4737558), wk = 0.0024752 k( 215) = ( 0.3300000 0.1905256 0.4737558), wk = 0.0024752 k( 216) = ( 0.3400000 0.1962991 0.4737558), wk = 0.0024752 k( 217) = ( 0.3500000 0.2020726 0.4737558), wk = 0.0024752 k( 218) = ( 0.3600000 0.2078461 0.4737558), wk = 0.0024752 k( 219) = ( 0.3700000 0.2136196 0.4737558), wk = 0.0024752 k( 220) = ( 0.3800000 0.2193931 0.4737558), wk = 0.0024752 k( 221) = ( 0.3900000 0.2251666 0.4737558), wk = 0.0024752 k( 222) = ( 0.4000000 0.2309401 0.4737558), wk = 0.0024752 k( 223) = ( 0.4100000 0.2367136 0.4737558), wk = 0.0024752 k( 224) = ( 0.4200000 0.2424871 0.4737558), wk = 0.0024752 k( 225) = ( 0.4300000 0.2482606 0.4737558), wk = 0.0024752 k( 226) = ( 0.4400000 0.2540341 0.4737558), wk = 0.0024752 k( 227) = ( 0.4500000 0.2598076 0.4737558), wk = 0.0024752 k( 228) = ( 0.4600000 0.2655811 0.4737558), wk = 0.0024752 k( 229) = ( 0.4700000 0.2713546 0.4737558), wk = 0.0024752 k( 230) = ( 0.4800000 0.2771281 0.4737558), wk = 0.0024752 k( 231) = ( 0.4900000 0.2829016 0.4737558), wk = 0.0024752 k( 232) = ( 0.5000000 0.2886751 0.4737558), wk = 0.0024752 k( 233) = ( 0.5000000 0.2886751 0.4737558), wk = 0.0024752 k( 234) = ( 0.4942529 0.2986294 0.4737558), wk = 0.0024752 k( 235) = ( 0.4885058 0.3085838 0.4737558), wk = 0.0024752 k( 236) = ( 0.4827586 0.3185381 0.4737558), wk = 0.0024752 k( 237) = ( 0.4770115 0.3284924 0.4737558), wk = 0.0024752 k( 238) = ( 0.4712644 0.3384467 0.4737558), wk = 0.0024752 k( 239) = ( 0.4655172 0.3484010 0.4737558), wk = 0.0024752 k( 240) = ( 0.4597701 0.3583553 0.4737558), wk = 0.0024752 k( 241) = ( 0.4540230 0.3683097 0.4737558), wk = 0.0024752 k( 242) = ( 0.4482759 0.3782640 0.4737558), wk = 0.0024752 k( 243) = ( 0.4425287 0.3882183 0.4737558), wk = 0.0024752 k( 244) = ( 0.4367816 0.3981726 0.4737558), wk = 0.0024752 k( 245) = ( 0.4310345 0.4081269 0.4737558), wk = 0.0024752 k( 246) = ( 0.4252874 0.4180812 0.4737558), wk = 0.0024752 k( 247) = ( 0.4195402 0.4280355 0.4737558), wk = 0.0024752 k( 248) = ( 0.4137931 0.4379899 0.4737558), wk = 0.0024752 k( 249) = ( 0.4080460 0.4479442 0.4737558), wk = 0.0024752 k( 250) = ( 0.4022988 0.4578985 0.4737558), wk = 0.0024752 k( 251) = ( 0.3965517 0.4678528 0.4737558), wk = 0.0024752 k( 252) = ( 0.3908046 0.4778071 0.4737558), wk = 0.0024752 k( 253) = ( 0.3850575 0.4877614 0.4737558), wk = 0.0024752 k( 254) = ( 0.3793103 0.4977157 0.4737558), wk = 0.0024752 k( 255) = ( 0.3735632 0.5076701 0.4737558), wk = 0.0024752 k( 256) = ( 0.3678161 0.5176244 0.4737558), wk = 0.0024752 k( 257) = ( 0.3620690 0.5275787 0.4737558), wk = 0.0024752 k( 258) = ( 0.3563218 0.5375330 0.4737558), wk = 0.0024752 k( 259) = ( 0.3505747 0.5474873 0.4737558), wk = 0.0024752 k( 260) = ( 0.3448276 0.5574416 0.4737558), wk = 0.0024752 k( 261) = ( 0.3390805 0.5673960 0.4737558), wk = 0.0024752 k( 262) = ( 0.3333333 0.5773503 0.4737558), wk = 0.0024752 k( 263) = ( 0.3333333 0.5773503 0.4737558), wk = 0.0024752 k( 264) = ( 0.3274854 0.5672213 0.4737558), wk = 0.0024752 k( 265) = ( 0.3216374 0.5570924 0.4737558), wk = 0.0024752 k( 266) = ( 0.3157895 0.5469634 0.4737558), wk = 0.0024752 k( 267) = ( 0.3099415 0.5368345 0.4737558), wk = 0.0024752 k( 268) = ( 0.3040936 0.5267055 0.4737558), wk = 0.0024752 k( 269) = ( 0.2982456 0.5165765 0.4737558), wk = 0.0024752 k( 270) = ( 0.2923977 0.5064476 0.4737558), wk = 0.0024752 k( 271) = ( 0.2865497 0.4963187 0.4737558), wk = 0.0024752 k( 272) = ( 0.2807018 0.4861897 0.4737558), wk = 0.0024752 k( 273) = ( 0.2748538 0.4760607 0.4737558), wk = 0.0024752 k( 274) = ( 0.2690058 0.4659318 0.4737558), wk = 0.0024752 k( 275) = ( 0.2631579 0.4558028 0.4737558), wk = 0.0024752 k( 276) = ( 0.2573099 0.4456739 0.4737558), wk = 0.0024752 k( 277) = ( 0.2514620 0.4355449 0.4737558), wk = 0.0024752 k( 278) = ( 0.2456140 0.4254160 0.4737558), wk = 0.0024752 k( 279) = ( 0.2397661 0.4152870 0.4737558), wk = 0.0024752 k( 280) = ( 0.2339181 0.4051581 0.4737558), wk = 0.0024752 k( 281) = ( 0.2280702 0.3950291 0.4737558), wk = 0.0024752 k( 282) = ( 0.2222222 0.3849002 0.4737558), wk = 0.0024752 k( 283) = ( 0.2163743 0.3747712 0.4737558), wk = 0.0024752 k( 284) = ( 0.2105263 0.3646423 0.4737558), wk = 0.0024752 k( 285) = ( 0.2046784 0.3545133 0.4737558), wk = 0.0024752 k( 286) = ( 0.1988304 0.3443844 0.4737558), wk = 0.0024752 k( 287) = ( 0.1929825 0.3342554 0.4737558), wk = 0.0024752 k( 288) = ( 0.1871345 0.3241265 0.4737558), wk = 0.0024752 k( 289) = ( 0.1812865 0.3139975 0.4737558), wk = 0.0024752 k( 290) = ( 0.1754386 0.3038686 0.4737558), wk = 0.0024752 k( 291) = ( 0.1695906 0.2937396 0.4737558), wk = 0.0024752 k( 292) = ( 0.1637427 0.2836107 0.4737558), wk = 0.0024752 k( 293) = ( 0.1578947 0.2734817 0.4737558), wk = 0.0024752 k( 294) = ( 0.1520468 0.2633527 0.4737558), wk = 0.0024752 k( 295) = ( 0.1461988 0.2532238 0.4737558), wk = 0.0024752 k( 296) = ( 0.1403509 0.2430949 0.4737558), wk = 0.0024752 k( 297) = ( 0.1345029 0.2329659 0.4737558), wk = 0.0024752 k( 298) = ( 0.1286550 0.2228369 0.4737558), wk = 0.0024752 k( 299) = ( 0.1228070 0.2127080 0.4737558), wk = 0.0024752 k( 300) = ( 0.1169591 0.2025790 0.4737558), wk = 0.0024752 k( 301) = ( 0.1111111 0.1924501 0.4737558), wk = 0.0024752 k( 302) = ( 0.1052632 0.1823211 0.4737558), wk = 0.0024752 k( 303) = ( 0.0994152 0.1721922 0.4737558), wk = 0.0024752 k( 304) = ( 0.0935673 0.1620632 0.4737558), wk = 0.0024752 k( 305) = ( 0.0877193 0.1519343 0.4737558), wk = 0.0024752 k( 306) = ( 0.0818713 0.1418053 0.4737558), wk = 0.0024752 k( 307) = ( 0.0760234 0.1316764 0.4737558), wk = 0.0024752 k( 308) = ( 0.0701754 0.1215474 0.4737558), wk = 0.0024752 k( 309) = ( 0.0643275 0.1114185 0.4737558), wk = 0.0024752 k( 310) = ( 0.0584795 0.1012895 0.4737558), wk = 0.0024752 k( 311) = ( 0.0526316 0.0911606 0.4737558), wk = 0.0024752 k( 312) = ( 0.0467836 0.0810316 0.4737558), wk = 0.0024752 k( 313) = ( 0.0409357 0.0709027 0.4737558), wk = 0.0024752 k( 314) = ( 0.0350877 0.0607737 0.4737558), wk = 0.0024752 k( 315) = ( 0.0292398 0.0506448 0.4737558), wk = 0.0024752 k( 316) = ( 0.0233918 0.0405158 0.4737558), wk = 0.0024752 k( 317) = ( 0.0175439 0.0303869 0.4737558), wk = 0.0024752 k( 318) = ( 0.0116959 0.0202579 0.4737558), wk = 0.0024752 k( 319) = ( 0.0058480 0.0101289 0.4737558), wk = 0.0024752 k( 320) = ( 0.0000000 0.0000000 0.4737558), wk = 0.0024752 k( 321) = ( 0.5000000 0.2886751 0.4737558), wk = 0.0024752 k( 322) = ( 0.5000000 0.2886751 0.4622007), wk = 0.0024752 k( 323) = ( 0.5000000 0.2886751 0.4506457), wk = 0.0024752 k( 324) = ( 0.5000000 0.2886751 0.4390907), wk = 0.0024752 k( 325) = ( 0.5000000 0.2886751 0.4275357), wk = 0.0024752 k( 326) = ( 0.5000000 0.2886751 0.4159807), wk = 0.0024752 k( 327) = ( 0.5000000 0.2886751 0.4044256), wk = 0.0024752 k( 328) = ( 0.5000000 0.2886751 0.3928706), wk = 0.0024752 k( 329) = ( 0.5000000 0.2886751 0.3813156), wk = 0.0024752 k( 330) = ( 0.5000000 0.2886751 0.3697606), wk = 0.0024752 k( 331) = ( 0.5000000 0.2886751 0.3582056), wk = 0.0024752 k( 332) = ( 0.5000000 0.2886751 0.3466506), wk = 0.0024752 k( 333) = ( 0.5000000 0.2886751 0.3350955), wk = 0.0024752 k( 334) = ( 0.5000000 0.2886751 0.3235405), wk = 0.0024752 k( 335) = ( 0.5000000 0.2886751 0.3119855), wk = 0.0024752 k( 336) = ( 0.5000000 0.2886751 0.3004305), wk = 0.0024752 k( 337) = ( 0.5000000 0.2886751 0.2888755), wk = 0.0024752 k( 338) = ( 0.5000000 0.2886751 0.2773204), wk = 0.0024752 k( 339) = ( 0.5000000 0.2886751 0.2657654), wk = 0.0024752 k( 340) = ( 0.5000000 0.2886751 0.2542104), wk = 0.0024752 k( 341) = ( 0.5000000 0.2886751 0.2426554), wk = 0.0024752 k( 342) = ( 0.5000000 0.2886751 0.2311004), wk = 0.0024752 k( 343) = ( 0.5000000 0.2886751 0.2195454), wk = 0.0024752 k( 344) = ( 0.5000000 0.2886751 0.2079903), wk = 0.0024752 k( 345) = ( 0.5000000 0.2886751 0.1964353), wk = 0.0024752 k( 346) = ( 0.5000000 0.2886751 0.1848803), wk = 0.0024752 k( 347) = ( 0.5000000 0.2886751 0.1733253), wk = 0.0024752 k( 348) = ( 0.5000000 0.2886751 0.1617703), wk = 0.0024752 k( 349) = ( 0.5000000 0.2886751 0.1502152), wk = 0.0024752 k( 350) = ( 0.5000000 0.2886751 0.1386602), wk = 0.0024752 k( 351) = ( 0.5000000 0.2886751 0.1271052), wk = 0.0024752 k( 352) = ( 0.5000000 0.2886751 0.1155502), wk = 0.0024752 k( 353) = ( 0.5000000 0.2886751 0.1039952), wk = 0.0024752 k( 354) = ( 0.5000000 0.2886751 0.0924402), wk = 0.0024752 k( 355) = ( 0.5000000 0.2886751 0.0808851), wk = 0.0024752 k( 356) = ( 0.5000000 0.2886751 0.0693301), wk = 0.0024752 k( 357) = ( 0.5000000 0.2886751 0.0577751), wk = 0.0024752 k( 358) = ( 0.5000000 0.2886751 0.0462201), wk = 0.0024752 k( 359) = ( 0.5000000 0.2886751 0.0346651), wk = 0.0024752 k( 360) = ( 0.5000000 0.2886751 0.0231100), wk = 0.0024752 k( 361) = ( 0.5000000 0.2886751 0.0115550), wk = 0.0024752 k( 362) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024752 k( 363) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024752 k( 364) = ( 0.3333333 0.5773503 0.0115550), wk = 0.0024752 k( 365) = ( 0.3333333 0.5773503 0.0231100), wk = 0.0024752 k( 366) = ( 0.3333333 0.5773503 0.0346651), wk = 0.0024752 k( 367) = ( 0.3333333 0.5773503 0.0462201), wk = 0.0024752 k( 368) = ( 0.3333333 0.5773503 0.0577751), wk = 0.0024752 k( 369) = ( 0.3333333 0.5773503 0.0693301), wk = 0.0024752 k( 370) = ( 0.3333333 0.5773503 0.0808851), wk = 0.0024752 k( 371) = ( 0.3333333 0.5773503 0.0924402), wk = 0.0024752 k( 372) = ( 0.3333333 0.5773503 0.1039952), wk = 0.0024752 k( 373) = ( 0.3333333 0.5773503 0.1155502), wk = 0.0024752 k( 374) = ( 0.3333333 0.5773503 0.1271052), wk = 0.0024752 k( 375) = ( 0.3333333 0.5773503 0.1386602), wk = 0.0024752 k( 376) = ( 0.3333333 0.5773503 0.1502152), wk = 0.0024752 k( 377) = ( 0.3333333 0.5773503 0.1617703), wk = 0.0024752 k( 378) = ( 0.3333333 0.5773503 0.1733253), wk = 0.0024752 k( 379) = ( 0.3333333 0.5773503 0.1848803), wk = 0.0024752 k( 380) = ( 0.3333333 0.5773503 0.1964353), wk = 0.0024752 k( 381) = ( 0.3333333 0.5773503 0.2079903), wk = 0.0024752 k( 382) = ( 0.3333333 0.5773503 0.2195454), wk = 0.0024752 k( 383) = ( 0.3333333 0.5773503 0.2311004), wk = 0.0024752 k( 384) = ( 0.3333333 0.5773503 0.2426554), wk = 0.0024752 k( 385) = ( 0.3333333 0.5773503 0.2542104), wk = 0.0024752 k( 386) = ( 0.3333333 0.5773503 0.2657654), wk = 0.0024752 k( 387) = ( 0.3333333 0.5773503 0.2773204), wk = 0.0024752 k( 388) = ( 0.3333333 0.5773503 0.2888755), wk = 0.0024752 k( 389) = ( 0.3333333 0.5773503 0.3004305), wk = 0.0024752 k( 390) = ( 0.3333333 0.5773503 0.3119855), wk = 0.0024752 k( 391) = ( 0.3333333 0.5773503 0.3235405), wk = 0.0024752 k( 392) = ( 0.3333333 0.5773503 0.3350955), wk = 0.0024752 k( 393) = ( 0.3333333 0.5773503 0.3466506), wk = 0.0024752 k( 394) = ( 0.3333333 0.5773503 0.3582056), wk = 0.0024752 k( 395) = ( 0.3333333 0.5773503 0.3697606), wk = 0.0024752 k( 396) = ( 0.3333333 0.5773503 0.3813156), wk = 0.0024752 k( 397) = ( 0.3333333 0.5773503 0.3928706), wk = 0.0024752 k( 398) = ( 0.3333333 0.5773503 0.4044256), wk = 0.0024752 k( 399) = ( 0.3333333 0.5773503 0.4159807), wk = 0.0024752 k( 400) = ( 0.3333333 0.5773503 0.4275357), wk = 0.0024752 k( 401) = ( 0.3333333 0.5773503 0.4390907), wk = 0.0024752 k( 402) = ( 0.3333333 0.5773503 0.4506457), wk = 0.0024752 k( 403) = ( 0.3333333 0.5773503 0.4622007), wk = 0.0024752 k( 404) = ( 0.3333333 0.5773503 0.4737558), wk = 0.0024752 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 2) = ( 0.0100000 -0.0000000 -0.0000000), wk = 0.0024752 k( 3) = ( 0.0200000 -0.0000000 -0.0000000), wk = 0.0024752 k( 4) = ( 0.0300000 -0.0000000 -0.0000000), wk = 0.0024752 k( 5) = ( 0.0400000 -0.0000000 -0.0000000), wk = 0.0024752 k( 6) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0024752 k( 7) = ( 0.0600000 -0.0000000 -0.0000000), wk = 0.0024752 k( 8) = ( 0.0700000 -0.0000000 -0.0000000), wk = 0.0024752 k( 9) = ( 0.0800000 -0.0000000 -0.0000000), wk = 0.0024752 k( 10) = ( 0.0900000 0.0000000 0.0000000), wk = 0.0024752 k( 11) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 12) = ( 0.1100000 -0.0000000 0.0000000), wk = 0.0024752 k( 13) = ( 0.1200000 -0.0000000 -0.0000000), wk = 0.0024752 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0024752 k( 15) = ( 0.1400000 -0.0000000 -0.0000000), wk = 0.0024752 k( 16) = ( 0.1500000 -0.0000000 0.0000000), wk = 0.0024752 k( 17) = ( 0.1600000 -0.0000000 -0.0000000), wk = 0.0024752 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0024752 k( 19) = ( 0.1800000 0.0000000 0.0000000), wk = 0.0024752 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0024752 k( 21) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0024752 k( 23) = ( 0.2200000 -0.0000000 0.0000000), wk = 0.0024752 k( 24) = ( 0.2300000 -0.0000000 -0.0000000), wk = 0.0024752 k( 25) = ( 0.2400000 -0.0000000 -0.0000000), wk = 0.0024752 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0024752 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0024752 k( 28) = ( 0.2700000 -0.0000000 -0.0000000), wk = 0.0024752 k( 29) = ( 0.2800000 -0.0000000 -0.0000000), wk = 0.0024752 k( 30) = ( 0.2900000 -0.0000000 -0.0000000), wk = 0.0024752 k( 31) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0024752 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0024752 k( 33) = ( 0.3200000 -0.0000000 -0.0000000), wk = 0.0024752 k( 34) = ( 0.3300000 -0.0000000 0.0000000), wk = 0.0024752 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0024752 k( 36) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0024752 k( 37) = ( 0.3600000 0.0000000 0.0000000), wk = 0.0024752 k( 38) = ( 0.3700000 -0.0000000 0.0000000), wk = 0.0024752 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0024752 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0024752 k( 41) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0024752 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0024752 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0024752 k( 45) = ( 0.4400000 -0.0000000 0.0000000), wk = 0.0024752 k( 46) = ( 0.4500000 -0.0000000 0.0000000), wk = 0.0024752 k( 47) = ( 0.4600000 -0.0000000 -0.0000000), wk = 0.0024752 k( 48) = ( 0.4700000 -0.0000000 0.0000000), wk = 0.0024752 k( 49) = ( 0.4800000 -0.0000000 -0.0000000), wk = 0.0024752 k( 50) = ( 0.4900000 -0.0000000 0.0000000), wk = 0.0024752 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 53) = ( 0.4942529 0.0114942 -0.0000000), wk = 0.0024752 k( 54) = ( 0.4885058 0.0229885 -0.0000000), wk = 0.0024752 k( 55) = ( 0.4827586 0.0344828 -0.0000000), wk = 0.0024752 k( 56) = ( 0.4770115 0.0459770 -0.0000000), wk = 0.0024752 k( 57) = ( 0.4712644 0.0574713 -0.0000000), wk = 0.0024752 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0024752 k( 59) = ( 0.4597701 0.0804598 0.0000000), wk = 0.0024752 k( 60) = ( 0.4540230 0.0919540 -0.0000000), wk = 0.0024752 k( 61) = ( 0.4482759 0.1034483 -0.0000000), wk = 0.0024752 k( 62) = ( 0.4425287 0.1149425 -0.0000000), wk = 0.0024752 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0024752 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0024752 k( 65) = ( 0.4252874 0.1494253 0.0000000), wk = 0.0024752 k( 66) = ( 0.4195402 0.1609195 -0.0000000), wk = 0.0024752 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0024752 k( 68) = ( 0.4080460 0.1839080 -0.0000000), wk = 0.0024752 k( 69) = ( 0.4022988 0.1954023 -0.0000000), wk = 0.0024752 k( 70) = ( 0.3965517 0.2068965 -0.0000000), wk = 0.0024752 k( 71) = ( 0.3908046 0.2183908 -0.0000000), wk = 0.0024752 k( 72) = ( 0.3850575 0.2298851 -0.0000000), wk = 0.0024752 k( 73) = ( 0.3793103 0.2413793 0.0000000), wk = 0.0024752 k( 74) = ( 0.3735632 0.2528736 -0.0000000), wk = 0.0024752 k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0024752 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0024752 k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0024752 k( 78) = ( 0.3505747 0.2988506 -0.0000000), wk = 0.0024752 k( 79) = ( 0.3448276 0.3103448 -0.0000000), wk = 0.0024752 k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0024752 k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024752 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024752 k( 83) = ( 0.3274854 0.3274854 -0.0000000), wk = 0.0024752 k( 84) = ( 0.3216374 0.3216374 0.0000000), wk = 0.0024752 k( 85) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0024752 k( 86) = ( 0.3099415 0.3099415 0.0000000), wk = 0.0024752 k( 87) = ( 0.3040936 0.3040936 -0.0000000), wk = 0.0024752 k( 88) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0024752 k( 89) = ( 0.2923977 0.2923977 -0.0000000), wk = 0.0024752 k( 90) = ( 0.2865497 0.2865497 -0.0000000), wk = 0.0024752 k( 91) = ( 0.2807018 0.2807017 0.0000000), wk = 0.0024752 k( 92) = ( 0.2748538 0.2748538 -0.0000000), wk = 0.0024752 k( 93) = ( 0.2690058 0.2690058 0.0000000), wk = 0.0024752 k( 94) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0024752 k( 95) = ( 0.2573099 0.2573099 -0.0000000), wk = 0.0024752 k( 96) = ( 0.2514620 0.2514620 0.0000000), wk = 0.0024752 k( 97) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0024752 k( 98) = ( 0.2397661 0.2397661 -0.0000000), wk = 0.0024752 k( 99) = ( 0.2339181 0.2339181 -0.0000000), wk = 0.0024752 k( 100) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0024752 k( 101) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024752 k( 102) = ( 0.2163743 0.2163743 -0.0000000), wk = 0.0024752 k( 103) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0024752 k( 104) = ( 0.2046784 0.2046784 -0.0000000), wk = 0.0024752 k( 105) = ( 0.1988304 0.1988304 0.0000000), wk = 0.0024752 k( 106) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0024752 k( 107) = ( 0.1871345 0.1871345 0.0000000), wk = 0.0024752 k( 108) = ( 0.1812865 0.1812865 -0.0000000), wk = 0.0024752 k( 109) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0024752 k( 110) = ( 0.1695906 0.1695906 -0.0000000), wk = 0.0024752 k( 111) = ( 0.1637427 0.1637427 -0.0000000), wk = 0.0024752 k( 112) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0024752 k( 113) = ( 0.1520468 0.1520468 -0.0000000), wk = 0.0024752 k( 114) = ( 0.1461988 0.1461988 -0.0000000), wk = 0.0024752 k( 115) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0024752 k( 116) = ( 0.1345029 0.1345029 -0.0000000), wk = 0.0024752 k( 117) = ( 0.1286550 0.1286550 -0.0000000), wk = 0.0024752 k( 118) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0024752 k( 119) = ( 0.1169591 0.1169591 0.0000000), wk = 0.0024752 k( 120) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024752 k( 121) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0024752 k( 122) = ( 0.0994152 0.0994152 0.0000000), wk = 0.0024752 k( 123) = ( 0.0935673 0.0935672 0.0000000), wk = 0.0024752 k( 124) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0024752 k( 125) = ( 0.0818713 0.0818713 -0.0000000), wk = 0.0024752 k( 126) = ( 0.0760234 0.0760234 -0.0000000), wk = 0.0024752 k( 127) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0024752 k( 128) = ( 0.0643275 0.0643275 -0.0000000), wk = 0.0024752 k( 129) = ( 0.0584795 0.0584795 0.0000000), wk = 0.0024752 k( 130) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0024752 k( 131) = ( 0.0467836 0.0467836 -0.0000000), wk = 0.0024752 k( 132) = ( 0.0409357 0.0409357 0.0000000), wk = 0.0024752 k( 133) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0024752 k( 134) = ( 0.0292398 0.0292398 0.0000000), wk = 0.0024752 k( 135) = ( 0.0233918 0.0233918 -0.0000000), wk = 0.0024752 k( 136) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0024752 k( 137) = ( 0.0116959 0.0116959 0.0000000), wk = 0.0024752 k( 138) = ( 0.0058480 0.0058480 0.0000000), wk = 0.0024752 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024752 k( 141) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0024752 k( 142) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0024752 k( 143) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0024752 k( 144) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0024752 k( 145) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0024752 k( 146) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0024752 k( 147) = ( 0.0000000 0.0000000 0.0853659), wk = 0.0024752 k( 148) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0024752 k( 149) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0024752 k( 150) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0024752 k( 151) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0024752 k( 152) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0024752 k( 153) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0024752 k( 154) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0024752 k( 155) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0024752 k( 156) = ( 0.0000000 0.0000000 0.1951219), wk = 0.0024752 k( 157) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0024752 k( 158) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0024752 k( 159) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0024752 k( 160) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0024752 k( 161) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0024752 k( 162) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0024752 k( 163) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0024752 k( 164) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0024752 k( 165) = ( 0.0000000 0.0000000 0.3048781), wk = 0.0024752 k( 166) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0024752 k( 167) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0024752 k( 168) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0024752 k( 169) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0024752 k( 170) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0024752 k( 171) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0024752 k( 172) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0024752 k( 173) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0024752 k( 174) = ( 0.0000000 0.0000000 0.4146341), wk = 0.0024752 k( 175) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0024752 k( 176) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0024752 k( 177) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0024752 k( 178) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0024752 k( 179) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0024752 k( 180) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0024752 k( 181) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 183) = ( 0.0100000 -0.0000000 0.5000000), wk = 0.0024752 k( 184) = ( 0.0200000 -0.0000000 0.5000000), wk = 0.0024752 k( 185) = ( 0.0300000 -0.0000000 0.5000000), wk = 0.0024752 k( 186) = ( 0.0400000 -0.0000000 0.5000000), wk = 0.0024752 k( 187) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0024752 k( 188) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0024752 k( 189) = ( 0.0700000 -0.0000000 0.5000000), wk = 0.0024752 k( 190) = ( 0.0800000 -0.0000000 0.5000000), wk = 0.0024752 k( 191) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0024752 k( 192) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0024752 k( 193) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0024752 k( 194) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0024752 k( 195) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0024752 k( 196) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0024752 k( 197) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0024752 k( 198) = ( 0.1600000 -0.0000000 0.5000000), wk = 0.0024752 k( 199) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0024752 k( 200) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0024752 k( 201) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0024752 k( 202) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0024752 k( 203) = ( 0.2100000 -0.0000000 0.5000000), wk = 0.0024752 k( 204) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0024752 k( 205) = ( 0.2300000 -0.0000000 0.5000000), wk = 0.0024752 k( 206) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0024752 k( 207) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0024752 k( 208) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0024752 k( 209) = ( 0.2700000 -0.0000000 0.5000000), wk = 0.0024752 k( 210) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0024752 k( 211) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0024752 k( 212) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0024752 k( 213) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0024752 k( 214) = ( 0.3200000 -0.0000000 0.5000000), wk = 0.0024752 k( 215) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0024752 k( 216) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0024752 k( 217) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0024752 k( 218) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0024752 k( 219) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0024752 k( 220) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0024752 k( 221) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0024752 k( 222) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0024752 k( 223) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0024752 k( 224) = ( 0.4200000 -0.0000000 0.5000000), wk = 0.0024752 k( 225) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0024752 k( 226) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0024752 k( 227) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0024752 k( 228) = ( 0.4600000 -0.0000000 0.5000000), wk = 0.0024752 k( 229) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0024752 k( 230) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0024752 k( 231) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0024752 k( 232) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024752 k( 233) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024752 k( 234) = ( 0.4942529 0.0114942 0.5000000), wk = 0.0024752 k( 235) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0024752 k( 236) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0024752 k( 237) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0024752 k( 238) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0024752 k( 239) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0024752 k( 240) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0024752 k( 241) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0024752 k( 242) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0024752 k( 243) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0024752 k( 244) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0024752 k( 245) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0024752 k( 246) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0024752 k( 247) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0024752 k( 248) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0024752 k( 249) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0024752 k( 250) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0024752 k( 251) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0024752 k( 252) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0024752 k( 253) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0024752 k( 254) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0024752 k( 255) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0024752 k( 256) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0024752 k( 257) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0024752 k( 258) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0024752 k( 259) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0024752 k( 260) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0024752 k( 261) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0024752 k( 262) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024752 k( 263) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024752 k( 264) = ( 0.3274854 0.3274854 0.5000000), wk = 0.0024752 k( 265) = ( 0.3216374 0.3216374 0.5000000), wk = 0.0024752 k( 266) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0024752 k( 267) = ( 0.3099415 0.3099415 0.5000000), wk = 0.0024752 k( 268) = ( 0.3040936 0.3040936 0.5000000), wk = 0.0024752 k( 269) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0024752 k( 270) = ( 0.2923977 0.2923977 0.5000000), wk = 0.0024752 k( 271) = ( 0.2865497 0.2865497 0.5000000), wk = 0.0024752 k( 272) = ( 0.2807018 0.2807017 0.5000000), wk = 0.0024752 k( 273) = ( 0.2748538 0.2748538 0.5000000), wk = 0.0024752 k( 274) = ( 0.2690058 0.2690058 0.5000000), wk = 0.0024752 k( 275) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0024752 k( 276) = ( 0.2573099 0.2573099 0.5000000), wk = 0.0024752 k( 277) = ( 0.2514620 0.2514620 0.5000000), wk = 0.0024752 k( 278) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0024752 k( 279) = ( 0.2397661 0.2397661 0.5000000), wk = 0.0024752 k( 280) = ( 0.2339181 0.2339181 0.5000000), wk = 0.0024752 k( 281) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0024752 k( 282) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0024752 k( 283) = ( 0.2163743 0.2163743 0.5000000), wk = 0.0024752 k( 284) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0024752 k( 285) = ( 0.2046784 0.2046784 0.5000000), wk = 0.0024752 k( 286) = ( 0.1988304 0.1988304 0.5000000), wk = 0.0024752 k( 287) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0024752 k( 288) = ( 0.1871345 0.1871345 0.5000000), wk = 0.0024752 k( 289) = ( 0.1812865 0.1812865 0.5000000), wk = 0.0024752 k( 290) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0024752 k( 291) = ( 0.1695906 0.1695906 0.5000000), wk = 0.0024752 k( 292) = ( 0.1637427 0.1637427 0.5000000), wk = 0.0024752 k( 293) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0024752 k( 294) = ( 0.1520468 0.1520468 0.5000000), wk = 0.0024752 k( 295) = ( 0.1461988 0.1461988 0.5000000), wk = 0.0024752 k( 296) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0024752 k( 297) = ( 0.1345029 0.1345029 0.5000000), wk = 0.0024752 k( 298) = ( 0.1286550 0.1286550 0.5000000), wk = 0.0024752 k( 299) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0024752 k( 300) = ( 0.1169591 0.1169591 0.5000000), wk = 0.0024752 k( 301) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0024752 k( 302) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0024752 k( 303) = ( 0.0994152 0.0994152 0.5000000), wk = 0.0024752 k( 304) = ( 0.0935673 0.0935672 0.5000000), wk = 0.0024752 k( 305) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0024752 k( 306) = ( 0.0818713 0.0818713 0.5000000), wk = 0.0024752 k( 307) = ( 0.0760234 0.0760234 0.5000000), wk = 0.0024752 k( 308) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0024752 k( 309) = ( 0.0643275 0.0643275 0.5000000), wk = 0.0024752 k( 310) = ( 0.0584795 0.0584795 0.5000000), wk = 0.0024752 k( 311) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0024752 k( 312) = ( 0.0467836 0.0467836 0.5000000), wk = 0.0024752 k( 313) = ( 0.0409357 0.0409357 0.5000000), wk = 0.0024752 k( 314) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0024752 k( 315) = ( 0.0292398 0.0292398 0.5000000), wk = 0.0024752 k( 316) = ( 0.0233918 0.0233918 0.5000000), wk = 0.0024752 k( 317) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0024752 k( 318) = ( 0.0116959 0.0116959 0.5000000), wk = 0.0024752 k( 319) = ( 0.0058480 0.0058480 0.5000000), wk = 0.0024752 k( 320) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024752 k( 321) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0024752 k( 322) = ( 0.5000000 -0.0000000 0.4878049), wk = 0.0024752 k( 323) = ( 0.5000000 -0.0000000 0.4756098), wk = 0.0024752 k( 324) = ( 0.5000000 -0.0000000 0.4634146), wk = 0.0024752 k( 325) = ( 0.5000000 -0.0000000 0.4512195), wk = 0.0024752 k( 326) = ( 0.5000000 -0.0000000 0.4390244), wk = 0.0024752 k( 327) = ( 0.5000000 -0.0000000 0.4268293), wk = 0.0024752 k( 328) = ( 0.5000000 -0.0000000 0.4146341), wk = 0.0024752 k( 329) = ( 0.5000000 -0.0000000 0.4024390), wk = 0.0024752 k( 330) = ( 0.5000000 -0.0000000 0.3902439), wk = 0.0024752 k( 331) = ( 0.5000000 -0.0000000 0.3780488), wk = 0.0024752 k( 332) = ( 0.5000000 -0.0000000 0.3658537), wk = 0.0024752 k( 333) = ( 0.5000000 -0.0000000 0.3536585), wk = 0.0024752 k( 334) = ( 0.5000000 -0.0000000 0.3414634), wk = 0.0024752 k( 335) = ( 0.5000000 -0.0000000 0.3292683), wk = 0.0024752 k( 336) = ( 0.5000000 -0.0000000 0.3170732), wk = 0.0024752 k( 337) = ( 0.5000000 -0.0000000 0.3048781), wk = 0.0024752 k( 338) = ( 0.5000000 -0.0000000 0.2926829), wk = 0.0024752 k( 339) = ( 0.5000000 -0.0000000 0.2804878), wk = 0.0024752 k( 340) = ( 0.5000000 -0.0000000 0.2682927), wk = 0.0024752 k( 341) = ( 0.5000000 -0.0000000 0.2560976), wk = 0.0024752 k( 342) = ( 0.5000000 -0.0000000 0.2439024), wk = 0.0024752 k( 343) = ( 0.5000000 -0.0000000 0.2317073), wk = 0.0024752 k( 344) = ( 0.5000000 -0.0000000 0.2195122), wk = 0.0024752 k( 345) = ( 0.5000000 -0.0000000 0.2073171), wk = 0.0024752 k( 346) = ( 0.5000000 -0.0000000 0.1951220), wk = 0.0024752 k( 347) = ( 0.5000000 -0.0000000 0.1829268), wk = 0.0024752 k( 348) = ( 0.5000000 -0.0000000 0.1707317), wk = 0.0024752 k( 349) = ( 0.5000000 -0.0000000 0.1585366), wk = 0.0024752 k( 350) = ( 0.5000000 -0.0000000 0.1463415), wk = 0.0024752 k( 351) = ( 0.5000000 -0.0000000 0.1341463), wk = 0.0024752 k( 352) = ( 0.5000000 -0.0000000 0.1219512), wk = 0.0024752 k( 353) = ( 0.5000000 -0.0000000 0.1097561), wk = 0.0024752 k( 354) = ( 0.5000000 -0.0000000 0.0975610), wk = 0.0024752 k( 355) = ( 0.5000000 -0.0000000 0.0853659), wk = 0.0024752 k( 356) = ( 0.5000000 -0.0000000 0.0731707), wk = 0.0024752 k( 357) = ( 0.5000000 -0.0000000 0.0609756), wk = 0.0024752 k( 358) = ( 0.5000000 -0.0000000 0.0487805), wk = 0.0024752 k( 359) = ( 0.5000000 -0.0000000 0.0365854), wk = 0.0024752 k( 360) = ( 0.5000000 -0.0000000 0.0243902), wk = 0.0024752 k( 361) = ( 0.5000000 -0.0000000 0.0121951), wk = 0.0024752 k( 362) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0024752 k( 363) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024752 k( 364) = ( 0.3333333 0.3333333 0.0121951), wk = 0.0024752 k( 365) = ( 0.3333333 0.3333333 0.0243902), wk = 0.0024752 k( 366) = ( 0.3333333 0.3333333 0.0365854), wk = 0.0024752 k( 367) = ( 0.3333333 0.3333333 0.0487805), wk = 0.0024752 k( 368) = ( 0.3333333 0.3333333 0.0609756), wk = 0.0024752 k( 369) = ( 0.3333333 0.3333333 0.0731707), wk = 0.0024752 k( 370) = ( 0.3333333 0.3333333 0.0853658), wk = 0.0024752 k( 371) = ( 0.3333333 0.3333333 0.0975610), wk = 0.0024752 k( 372) = ( 0.3333333 0.3333333 0.1097561), wk = 0.0024752 k( 373) = ( 0.3333333 0.3333333 0.1219512), wk = 0.0024752 k( 374) = ( 0.3333333 0.3333333 0.1341463), wk = 0.0024752 k( 375) = ( 0.3333333 0.3333333 0.1463415), wk = 0.0024752 k( 376) = ( 0.3333333 0.3333333 0.1585366), wk = 0.0024752 k( 377) = ( 0.3333333 0.3333333 0.1707317), wk = 0.0024752 k( 378) = ( 0.3333333 0.3333333 0.1829268), wk = 0.0024752 k( 379) = ( 0.3333333 0.3333333 0.1951220), wk = 0.0024752 k( 380) = ( 0.3333333 0.3333333 0.2073171), wk = 0.0024752 k( 381) = ( 0.3333333 0.3333333 0.2195122), wk = 0.0024752 k( 382) = ( 0.3333333 0.3333333 0.2317073), wk = 0.0024752 k( 383) = ( 0.3333333 0.3333333 0.2439024), wk = 0.0024752 k( 384) = ( 0.3333333 0.3333333 0.2560976), wk = 0.0024752 k( 385) = ( 0.3333333 0.3333333 0.2682927), wk = 0.0024752 k( 386) = ( 0.3333333 0.3333333 0.2804878), wk = 0.0024752 k( 387) = ( 0.3333333 0.3333333 0.2926829), wk = 0.0024752 k( 388) = ( 0.3333333 0.3333333 0.3048781), wk = 0.0024752 k( 389) = ( 0.3333333 0.3333333 0.3170732), wk = 0.0024752 k( 390) = ( 0.3333333 0.3333333 0.3292683), wk = 0.0024752 k( 391) = ( 0.3333333 0.3333333 0.3414634), wk = 0.0024752 k( 392) = ( 0.3333333 0.3333333 0.3536585), wk = 0.0024752 k( 393) = ( 0.3333333 0.3333333 0.3658537), wk = 0.0024752 k( 394) = ( 0.3333333 0.3333333 0.3780488), wk = 0.0024752 k( 395) = ( 0.3333333 0.3333333 0.3902439), wk = 0.0024752 k( 396) = ( 0.3333333 0.3333333 0.4024390), wk = 0.0024752 k( 397) = ( 0.3333333 0.3333333 0.4146342), wk = 0.0024752 k( 398) = ( 0.3333333 0.3333333 0.4268293), wk = 0.0024752 k( 399) = ( 0.3333333 0.3333333 0.4390244), wk = 0.0024752 k( 400) = ( 0.3333333 0.3333333 0.4512195), wk = 0.0024752 k( 401) = ( 0.3333333 0.3333333 0.4634146), wk = 0.0024752 k( 402) = ( 0.3333333 0.3333333 0.4756098), wk = 0.0024752 k( 403) = ( 0.3333333 0.3333333 0.4878049), wk = 0.0024752 k( 404) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024752 Dense grid: 43367 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 320, 22) NL pseudopotentials 0.14 Mb ( 160, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.00 Mb ( 529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 320, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.04 Mb ( 56, 2, 22) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Li3N.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.9 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.2 secs Computing kpt #: 9 total cpu time spent up to now is 2.3 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 2.8 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.4 secs Computing kpt #: 18 total cpu time spent up to now is 3.5 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs Computing kpt #: 26 total cpu time spent up to now is 4.5 secs Computing kpt #: 27 total cpu time spent up to now is 4.7 secs Computing kpt #: 28 total cpu time spent up to now is 4.8 secs Computing kpt #: 29 total cpu time spent up to now is 4.9 secs Computing kpt #: 30 total cpu time spent up to now is 5.1 secs Computing kpt #: 31 total cpu time spent up to now is 5.2 secs Computing kpt #: 32 total cpu time spent up to now is 5.3 secs Computing kpt #: 33 total cpu time spent up to now is 5.4 secs Computing kpt #: 34 total cpu time spent up to now is 5.6 secs Computing kpt #: 35 total cpu time spent up to now is 5.7 secs Computing kpt #: 36 total cpu time spent up to now is 5.8 secs Computing kpt #: 37 total cpu time spent up to now is 6.0 secs Computing kpt #: 38 total cpu time spent up to now is 6.1 secs Computing kpt #: 39 total cpu time spent up to now is 6.2 secs Computing kpt #: 40 total cpu time spent up to now is 6.4 secs Computing kpt #: 41 total cpu time spent up to now is 6.5 secs Computing kpt #: 42 total cpu time spent up to now is 6.6 secs Computing kpt #: 43 total cpu time spent up to now is 6.7 secs Computing kpt #: 44 total cpu time spent up to now is 6.9 secs Computing kpt #: 45 total cpu time spent up to now is 7.0 secs Computing kpt #: 46 total cpu time spent up to now is 7.1 secs Computing kpt #: 47 total cpu time spent up to now is 7.3 secs Computing kpt #: 48 total cpu time spent up to now is 7.4 secs Computing kpt #: 49 total cpu time spent up to now is 7.5 secs Computing kpt #: 50 total cpu time spent up to now is 7.7 secs Computing kpt #: 51 total cpu time spent up to now is 7.8 secs Computing kpt #: 52 total cpu time spent up to now is 7.9 secs Computing kpt #: 53 total cpu time spent up to now is 8.0 secs Computing kpt #: 54 total cpu time spent up to now is 8.2 secs Computing kpt #: 55 total cpu time spent up to now is 8.3 secs Computing kpt #: 56 total cpu time spent up to now is 8.5 secs Computing kpt #: 57 total cpu time spent up to now is 8.6 secs Computing kpt #: 58 total cpu time spent up to now is 8.8 secs Computing kpt #: 59 total cpu time spent up to now is 9.0 secs Computing kpt #: 60 total cpu time spent up to now is 9.2 secs Computing kpt #: 61 total cpu time spent up to now is 9.4 secs Computing kpt #: 62 total cpu time spent up to now is 9.6 secs Computing kpt #: 63 total cpu time spent up to now is 9.8 secs Computing kpt #: 64 total cpu time spent up to now is 10.0 secs Computing kpt #: 65 total cpu time spent up to now is 10.2 secs Computing kpt #: 66 total cpu time spent up to now is 10.4 secs Computing kpt #: 67 total cpu time spent up to now is 10.5 secs Computing kpt #: 68 total cpu time spent up to now is 10.6 secs Computing kpt #: 69 total cpu time spent up to now is 10.8 secs Computing kpt #: 70 total cpu time spent up to now is 10.9 secs Computing kpt #: 71 total cpu time spent up to now is 11.0 secs Computing kpt #: 72 total cpu time spent up to now is 11.2 secs Computing kpt #: 73 total cpu time spent up to now is 11.3 secs Computing kpt #: 74 total cpu time spent up to now is 11.4 secs Computing kpt #: 75 total cpu time spent up to now is 11.6 secs Computing kpt #: 76 total cpu time spent up to now is 11.7 secs Computing kpt #: 77 total cpu time spent up to now is 11.8 secs Computing kpt #: 78 total cpu time spent up to now is 12.0 secs Computing kpt #: 79 total cpu time spent up to now is 12.1 secs Computing kpt #: 80 total cpu time spent up to now is 12.3 secs Computing kpt #: 81 total cpu time spent up to now is 12.4 secs Computing kpt #: 82 total cpu time spent up to now is 12.5 secs Computing kpt #: 83 total cpu time spent up to now is 12.7 secs Computing kpt #: 84 total cpu time spent up to now is 12.8 secs Computing kpt #: 85 total cpu time spent up to now is 13.0 secs Computing kpt #: 86 total cpu time spent up to now is 13.1 secs Computing kpt #: 87 total cpu time spent up to now is 13.2 secs Computing kpt #: 88 total cpu time spent up to now is 13.3 secs Computing kpt #: 89 total cpu time spent up to now is 13.5 secs Computing kpt #: 90 total cpu time spent up to now is 13.6 secs Computing kpt #: 91 total cpu time spent up to now is 13.7 secs Computing kpt #: 92 total cpu time spent up to now is 13.9 secs Computing kpt #: 93 total cpu time spent up to now is 14.0 secs Computing kpt #: 94 total cpu time spent up to now is 14.1 secs Computing kpt #: 95 total cpu time spent up to now is 14.3 secs Computing kpt #: 96 total cpu time spent up to now is 14.4 secs Computing kpt #: 97 total cpu time spent up to now is 14.5 secs Computing kpt #: 98 total cpu time spent up to now is 14.6 secs Computing kpt #: 99 total cpu time spent up to now is 14.8 secs Computing kpt #: 100 total cpu time spent up to now is 14.9 secs Computing kpt #: 101 total cpu time spent up to now is 15.0 secs Computing kpt #: 102 total cpu time spent up to now is 15.2 secs Computing kpt #: 103 total cpu time spent up to now is 15.3 secs Computing kpt #: 104 total cpu time spent up to now is 15.4 secs Computing kpt #: 105 total cpu time spent up to now is 15.6 secs Computing kpt #: 106 total cpu time spent up to now is 15.7 secs Computing kpt #: 107 total cpu time spent up to now is 15.8 secs Computing kpt #: 108 total cpu time spent up to now is 16.0 secs Computing kpt #: 109 total cpu time spent up to now is 16.1 secs Computing kpt #: 110 total cpu time spent up to now is 16.2 secs Computing kpt #: 111 total cpu time spent up to now is 16.4 secs Computing kpt #: 112 total cpu time spent up to now is 16.5 secs Computing kpt #: 113 total cpu time spent up to now is 16.6 secs Computing kpt #: 114 total cpu time spent up to now is 16.7 secs Computing kpt #: 115 total cpu time spent up to now is 16.9 secs Computing kpt #: 116 total cpu time spent up to now is 17.0 secs Computing kpt #: 117 total cpu time spent up to now is 17.2 secs Computing kpt #: 118 total cpu time spent up to now is 17.3 secs Computing kpt #: 119 total cpu time spent up to now is 17.4 secs Computing kpt #: 120 total cpu time spent up to now is 17.6 secs Computing kpt #: 121 total cpu time spent up to now is 17.7 secs Computing kpt #: 122 total cpu time spent up to now is 17.8 secs Computing kpt #: 123 total cpu time spent up to now is 17.9 secs Computing kpt #: 124 total cpu time spent up to now is 18.1 secs Computing kpt #: 125 total cpu time spent up to now is 18.2 secs Computing kpt #: 126 total cpu time spent up to now is 18.3 secs Computing kpt #: 127 total cpu time spent up to now is 18.5 secs Computing kpt #: 128 total cpu time spent up to now is 18.6 secs Computing kpt #: 129 total cpu time spent up to now is 18.7 secs Computing kpt #: 130 total cpu time spent up to now is 18.9 secs Computing kpt #: 131 total cpu time spent up to now is 19.0 secs Computing kpt #: 132 total cpu time spent up to now is 19.1 secs Computing kpt #: 133 total cpu time spent up to now is 19.3 secs Computing kpt #: 134 total cpu time spent up to now is 19.4 secs Computing kpt #: 135 total cpu time spent up to now is 19.5 secs Computing kpt #: 136 total cpu time spent up to now is 19.6 secs Computing kpt #: 137 total cpu time spent up to now is 19.8 secs Computing kpt #: 138 total cpu time spent up to now is 19.9 secs Computing kpt #: 139 total cpu time spent up to now is 20.0 secs Computing kpt #: 140 total cpu time spent up to now is 20.1 secs Computing kpt #: 141 total cpu time spent up to now is 20.3 secs Computing kpt #: 142 total cpu time spent up to now is 20.4 secs Computing kpt #: 143 total cpu time spent up to now is 20.5 secs Computing kpt #: 144 total cpu time spent up to now is 20.6 secs Computing kpt #: 145 total cpu time spent up to now is 20.8 secs Computing kpt #: 146 total cpu time spent up to now is 20.9 secs Computing kpt #: 147 total cpu time spent up to now is 21.0 secs Computing kpt #: 148 total cpu time spent up to now is 21.2 secs Computing kpt #: 149 total cpu time spent up to now is 21.3 secs Computing kpt #: 150 total cpu time spent up to now is 21.4 secs Computing kpt #: 151 total cpu time spent up to now is 21.6 secs Computing kpt #: 152 total cpu time spent up to now is 21.7 secs Computing kpt #: 153 total cpu time spent up to now is 21.8 secs Computing kpt #: 154 total cpu time spent up to now is 22.0 secs Computing kpt #: 155 total cpu time spent up to now is 22.1 secs Computing kpt #: 156 total cpu time spent up to now is 22.2 secs Computing kpt #: 157 total cpu time spent up to now is 22.3 secs Computing kpt #: 158 total cpu time spent up to now is 22.5 secs Computing kpt #: 159 total cpu time spent up to now is 22.6 secs Computing kpt #: 160 total cpu time spent up to now is 22.7 secs Computing kpt #: 161 total cpu time spent up to now is 22.9 secs Computing kpt #: 162 total cpu time spent up to now is 23.0 secs Computing kpt #: 163 total cpu time spent up to now is 23.1 secs Computing kpt #: 164 total cpu time spent up to now is 23.2 secs Computing kpt #: 165 total cpu time spent up to now is 23.4 secs Computing kpt #: 166 total cpu time spent up to now is 23.5 secs Computing kpt #: 167 total cpu time spent up to now is 23.6 secs Computing kpt #: 168 total cpu time spent up to now is 23.8 secs Computing kpt #: 169 total cpu time spent up to now is 23.9 secs Computing kpt #: 170 total cpu time spent up to now is 24.0 secs Computing kpt #: 171 total cpu time spent up to now is 24.1 secs Computing kpt #: 172 total cpu time spent up to now is 24.3 secs Computing kpt #: 173 total cpu time spent up to now is 24.4 secs Computing kpt #: 174 total cpu time spent up to now is 24.5 secs Computing kpt #: 175 total cpu time spent up to now is 24.6 secs Computing kpt #: 176 total cpu time spent up to now is 24.8 secs Computing kpt #: 177 total cpu time spent up to now is 24.9 secs Computing kpt #: 178 total cpu time spent up to now is 25.0 secs Computing kpt #: 179 total cpu time spent up to now is 25.1 secs Computing kpt #: 180 total cpu time spent up to now is 25.3 secs Computing kpt #: 181 total cpu time spent up to now is 25.4 secs Computing kpt #: 182 total cpu time spent up to now is 25.5 secs Computing kpt #: 183 total cpu time spent up to now is 25.7 secs Computing kpt #: 184 total cpu time spent up to now is 25.8 secs Computing kpt #: 185 total cpu time spent up to now is 25.9 secs Computing kpt #: 186 total cpu time spent up to now is 26.0 secs Computing kpt #: 187 total cpu time spent up to now is 26.2 secs Computing kpt #: 188 total cpu time spent up to now is 26.3 secs Computing kpt #: 189 total cpu time spent up to now is 26.4 secs Computing kpt #: 190 total cpu time spent up to now is 26.5 secs Computing kpt #: 191 total cpu time spent up to now is 26.7 secs Computing kpt #: 192 total cpu time spent up to now is 26.8 secs Computing kpt #: 193 total cpu time spent up to now is 26.9 secs Computing kpt #: 194 total cpu time spent up to now is 27.1 secs Computing kpt #: 195 total cpu time spent up to now is 27.2 secs Computing kpt #: 196 total cpu time spent up to now is 27.3 secs Computing kpt #: 197 total cpu time spent up to now is 27.5 secs Computing kpt #: 198 total cpu time spent up to now is 27.7 secs Computing kpt #: 199 total cpu time spent up to now is 27.9 secs Computing kpt #: 200 total cpu time spent up to now is 28.1 secs Computing kpt #: 201 total cpu time spent up to now is 28.2 secs Computing kpt #: 202 total cpu time spent up to now is 28.4 secs Computing kpt #: 203 total cpu time spent up to now is 28.6 secs Computing kpt #: 204 total cpu time spent up to now is 28.8 secs Computing kpt #: 205 total cpu time spent up to now is 28.9 secs Computing kpt #: 206 total cpu time spent up to now is 29.1 secs Computing kpt #: 207 total cpu time spent up to now is 29.3 secs Computing kpt #: 208 total cpu time spent up to now is 29.4 secs Computing kpt #: 209 total cpu time spent up to now is 29.6 secs Computing kpt #: 210 total cpu time spent up to now is 29.7 secs Computing kpt #: 211 total cpu time spent up to now is 29.9 secs Computing kpt #: 212 total cpu time spent up to now is 30.0 secs Computing kpt #: 213 total cpu time spent up to now is 30.2 secs Computing kpt #: 214 total cpu time spent up to now is 30.3 secs Computing kpt #: 215 total cpu time spent up to now is 30.5 secs Computing kpt #: 216 total cpu time spent up to now is 30.6 secs Computing kpt #: 217 total cpu time spent up to now is 30.8 secs Computing kpt #: 218 total cpu time spent up to now is 30.9 secs Computing kpt #: 219 total cpu time spent up to now is 31.1 secs Computing kpt #: 220 total cpu time spent up to now is 31.2 secs Computing kpt #: 221 total cpu time spent up to now is 31.4 secs Computing kpt #: 222 total cpu time spent up to now is 31.6 secs Computing kpt #: 223 total cpu time spent up to now is 31.7 secs Computing kpt #: 224 total cpu time spent up to now is 31.9 secs Computing kpt #: 225 total cpu time spent up to now is 32.0 secs Computing kpt #: 226 total cpu time spent up to now is 32.1 secs Computing kpt #: 227 total cpu time spent up to now is 32.3 secs Computing kpt #: 228 total cpu time spent up to now is 32.4 secs Computing kpt #: 229 total cpu time spent up to now is 32.6 secs Computing kpt #: 230 total cpu time spent up to now is 32.7 secs Computing kpt #: 231 total cpu time spent up to now is 32.8 secs Computing kpt #: 232 total cpu time spent up to now is 33.0 secs Computing kpt #: 233 total cpu time spent up to now is 33.1 secs Computing kpt #: 234 total cpu time spent up to now is 33.3 secs Computing kpt #: 235 total cpu time spent up to now is 33.4 secs Computing kpt #: 236 total cpu time spent up to now is 33.6 secs Computing kpt #: 237 total cpu time spent up to now is 33.7 secs Computing kpt #: 238 total cpu time spent up to now is 33.9 secs Computing kpt #: 239 total cpu time spent up to now is 34.0 secs Computing kpt #: 240 total cpu time spent up to now is 34.2 secs Computing kpt #: 241 total cpu time spent up to now is 34.3 secs Computing kpt #: 242 total cpu time spent up to now is 34.5 secs Computing kpt #: 243 total cpu time spent up to now is 34.6 secs Computing kpt #: 244 total cpu time spent up to now is 34.8 secs Computing kpt #: 245 total cpu time spent up to now is 34.9 secs Computing kpt #: 246 total cpu time spent up to now is 35.1 secs Computing kpt #: 247 total cpu time spent up to now is 35.2 secs Computing kpt #: 248 total cpu time spent up to now is 35.4 secs Computing kpt #: 249 total cpu time spent up to now is 35.5 secs Computing kpt #: 250 total cpu time spent up to now is 35.7 secs Computing kpt #: 251 total cpu time spent up to now is 35.9 secs Computing kpt #: 252 total cpu time spent up to now is 36.1 secs Computing kpt #: 253 total cpu time spent up to now is 36.2 secs Computing kpt #: 254 total cpu time spent up to now is 36.4 secs Computing kpt #: 255 total cpu time spent up to now is 36.6 secs Computing kpt #: 256 total cpu time spent up to now is 36.8 secs Computing kpt #: 257 total cpu time spent up to now is 36.9 secs Computing kpt #: 258 total cpu time spent up to now is 37.1 secs Computing kpt #: 259 total cpu time spent up to now is 37.3 secs Computing kpt #: 260 total cpu time spent up to now is 37.5 secs Computing kpt #: 261 total cpu time spent up to now is 37.7 secs Computing kpt #: 262 total cpu time spent up to now is 38.0 secs Computing kpt #: 263 total cpu time spent up to now is 38.2 secs Computing kpt #: 264 total cpu time spent up to now is 38.4 secs Computing kpt #: 265 total cpu time spent up to now is 38.6 secs Computing kpt #: 266 total cpu time spent up to now is 38.8 secs Computing kpt #: 267 total cpu time spent up to now is 39.0 secs Computing kpt #: 268 total cpu time spent up to now is 39.2 secs Computing kpt #: 269 total cpu time spent up to now is 39.4 secs Computing kpt #: 270 total cpu time spent up to now is 39.6 secs Computing kpt #: 271 total cpu time spent up to now is 39.7 secs Computing kpt #: 272 total cpu time spent up to now is 39.9 secs Computing kpt #: 273 total cpu time spent up to now is 40.1 secs Computing kpt #: 274 total cpu time spent up to now is 40.2 secs Computing kpt #: 275 total cpu time spent up to now is 40.4 secs Computing kpt #: 276 total cpu time spent up to now is 40.6 secs Computing kpt #: 277 total cpu time spent up to now is 40.7 secs Computing kpt #: 278 total cpu time spent up to now is 40.9 secs Computing kpt #: 279 total cpu time spent up to now is 41.1 secs Computing kpt #: 280 total cpu time spent up to now is 41.2 secs Computing kpt #: 281 total cpu time spent up to now is 41.4 secs Computing kpt #: 282 total cpu time spent up to now is 41.6 secs Computing kpt #: 283 total cpu time spent up to now is 41.7 secs Computing kpt #: 284 total cpu time spent up to now is 41.9 secs Computing kpt #: 285 total cpu time spent up to now is 42.1 secs Computing kpt #: 286 total cpu time spent up to now is 42.2 secs Computing kpt #: 287 total cpu time spent up to now is 42.4 secs Computing kpt #: 288 total cpu time spent up to now is 42.6 secs Computing kpt #: 289 total cpu time spent up to now is 42.7 secs Computing kpt #: 290 total cpu time spent up to now is 42.9 secs Computing kpt #: 291 total cpu time spent up to now is 43.0 secs Computing kpt #: 292 total cpu time spent up to now is 43.2 secs Computing kpt #: 293 total cpu time spent up to now is 43.3 secs Computing kpt #: 294 total cpu time spent up to now is 43.5 secs Computing kpt #: 295 total cpu time spent up to now is 43.7 secs Computing kpt #: 296 total cpu time spent up to now is 43.9 secs Computing kpt #: 297 total cpu time spent up to now is 44.0 secs Computing kpt #: 298 total cpu time spent up to now is 44.2 secs Computing kpt #: 299 total cpu time spent up to now is 44.3 secs Computing kpt #: 300 total cpu time spent up to now is 44.5 secs Computing kpt #: 301 total cpu time spent up to now is 44.7 secs Computing kpt #: 302 total cpu time spent up to now is 44.8 secs Computing kpt #: 303 total cpu time spent up to now is 45.0 secs Computing kpt #: 304 total cpu time spent up to now is 45.1 secs Computing kpt #: 305 total cpu time spent up to now is 45.3 secs Computing kpt #: 306 total cpu time spent up to now is 45.5 secs Computing kpt #: 307 total cpu time spent up to now is 45.6 secs Computing kpt #: 308 total cpu time spent up to now is 45.8 secs Computing kpt #: 309 total cpu time spent up to now is 45.9 secs Computing kpt #: 310 total cpu time spent up to now is 46.0 secs Computing kpt #: 311 total cpu time spent up to now is 46.1 secs Computing kpt #: 312 total cpu time spent up to now is 46.3 secs Computing kpt #: 313 total cpu time spent up to now is 46.4 secs Computing kpt #: 314 total cpu time spent up to now is 46.5 secs Computing kpt #: 315 total cpu time spent up to now is 46.7 secs Computing kpt #: 316 total cpu time spent up to now is 46.8 secs Computing kpt #: 317 total cpu time spent up to now is 46.9 secs Computing kpt #: 318 total cpu time spent up to now is 47.0 secs Computing kpt #: 319 total cpu time spent up to now is 47.2 secs Computing kpt #: 320 total cpu time spent up to now is 47.3 secs Computing kpt #: 321 total cpu time spent up to now is 47.4 secs Computing kpt #: 322 total cpu time spent up to now is 47.6 secs Computing kpt #: 323 total cpu time spent up to now is 47.7 secs Computing kpt #: 324 total cpu time spent up to now is 47.9 secs Computing kpt #: 325 total cpu time spent up to now is 48.0 secs Computing kpt #: 326 total cpu time spent up to now is 48.2 secs Computing kpt #: 327 total cpu time spent up to now is 48.3 secs Computing kpt #: 328 total cpu time spent up to now is 48.5 secs Computing kpt #: 329 total cpu time spent up to now is 48.6 secs Computing kpt #: 330 total cpu time spent up to now is 48.8 secs Computing kpt #: 331 total cpu time spent up to now is 48.9 secs Computing kpt #: 332 total cpu time spent up to now is 49.1 secs Computing kpt #: 333 total cpu time spent up to now is 49.2 secs Computing kpt #: 334 total cpu time spent up to now is 49.4 secs Computing kpt #: 335 total cpu time spent up to now is 49.6 secs Computing kpt #: 336 total cpu time spent up to now is 49.7 secs Computing kpt #: 337 total cpu time spent up to now is 49.9 secs Computing kpt #: 338 total cpu time spent up to now is 50.0 secs Computing kpt #: 339 total cpu time spent up to now is 50.2 secs Computing kpt #: 340 total cpu time spent up to now is 50.4 secs Computing kpt #: 341 total cpu time spent up to now is 50.6 secs Computing kpt #: 342 total cpu time spent up to now is 50.7 secs Computing kpt #: 343 total cpu time spent up to now is 50.9 secs Computing kpt #: 344 total cpu time spent up to now is 51.1 secs Computing kpt #: 345 total cpu time spent up to now is 51.2 secs Computing kpt #: 346 total cpu time spent up to now is 51.4 secs Computing kpt #: 347 total cpu time spent up to now is 51.5 secs Computing kpt #: 348 total cpu time spent up to now is 51.7 secs Computing kpt #: 349 total cpu time spent up to now is 51.8 secs Computing kpt #: 350 total cpu time spent up to now is 51.9 secs Computing kpt #: 351 total cpu time spent up to now is 52.1 secs Computing kpt #: 352 total cpu time spent up to now is 52.2 secs Computing kpt #: 353 total cpu time spent up to now is 52.4 secs Computing kpt #: 354 total cpu time spent up to now is 52.5 secs Computing kpt #: 355 total cpu time spent up to now is 52.6 secs Computing kpt #: 356 total cpu time spent up to now is 52.8 secs Computing kpt #: 357 total cpu time spent up to now is 52.9 secs Computing kpt #: 358 total cpu time spent up to now is 53.0 secs Computing kpt #: 359 total cpu time spent up to now is 53.1 secs Computing kpt #: 360 total cpu time spent up to now is 53.3 secs Computing kpt #: 361 total cpu time spent up to now is 53.4 secs Computing kpt #: 362 total cpu time spent up to now is 53.5 secs Computing kpt #: 363 total cpu time spent up to now is 53.7 secs Computing kpt #: 364 total cpu time spent up to now is 53.8 secs Computing kpt #: 365 total cpu time spent up to now is 53.9 secs Computing kpt #: 366 total cpu time spent up to now is 54.0 secs Computing kpt #: 367 total cpu time spent up to now is 54.2 secs Computing kpt #: 368 total cpu time spent up to now is 54.3 secs Computing kpt #: 369 total cpu time spent up to now is 54.5 secs Computing kpt #: 370 total cpu time spent up to now is 54.6 secs Computing kpt #: 371 total cpu time spent up to now is 54.7 secs Computing kpt #: 372 total cpu time spent up to now is 54.9 secs Computing kpt #: 373 total cpu time spent up to now is 55.1 secs Computing kpt #: 374 total cpu time spent up to now is 55.2 secs Computing kpt #: 375 total cpu time spent up to now is 55.4 secs Computing kpt #: 376 total cpu time spent up to now is 55.5 secs Computing kpt #: 377 total cpu time spent up to now is 55.7 secs Computing kpt #: 378 total cpu time spent up to now is 55.9 secs Computing kpt #: 379 total cpu time spent up to now is 56.1 secs Computing kpt #: 380 total cpu time spent up to now is 56.2 secs Computing kpt #: 381 total cpu time spent up to now is 56.4 secs Computing kpt #: 382 total cpu time spent up to now is 56.5 secs Computing kpt #: 383 total cpu time spent up to now is 56.7 secs Computing kpt #: 384 total cpu time spent up to now is 56.9 secs Computing kpt #: 385 total cpu time spent up to now is 57.0 secs Computing kpt #: 386 total cpu time spent up to now is 57.2 secs Computing kpt #: 387 total cpu time spent up to now is 57.3 secs Computing kpt #: 388 total cpu time spent up to now is 57.5 secs Computing kpt #: 389 total cpu time spent up to now is 57.7 secs Computing kpt #: 390 total cpu time spent up to now is 57.9 secs Computing kpt #: 391 total cpu time spent up to now is 58.1 secs Computing kpt #: 392 total cpu time spent up to now is 58.2 secs Computing kpt #: 393 total cpu time spent up to now is 58.4 secs Computing kpt #: 394 total cpu time spent up to now is 58.6 secs Computing kpt #: 395 total cpu time spent up to now is 58.8 secs Computing kpt #: 396 total cpu time spent up to now is 59.0 secs Computing kpt #: 397 total cpu time spent up to now is 59.1 secs Computing kpt #: 398 total cpu time spent up to now is 59.3 secs Computing kpt #: 399 total cpu time spent up to now is 59.5 secs Computing kpt #: 400 total cpu time spent up to now is 59.7 secs Computing kpt #: 401 total cpu time spent up to now is 59.9 secs Computing kpt #: 402 total cpu time spent up to now is 60.0 secs Computing kpt #: 403 total cpu time spent up to now is 60.2 secs Computing kpt #: 404 total cpu time spent up to now is 60.4 secs ethr = 7.14E-08, avg # of iterations = 12.6 total cpu time spent up to now is 60.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5423 PWs) bands (ev): -42.4522 -42.4522 -42.1387 -42.1387 -41.9075 -41.9075 -9.3202 -9.3202 0.6375 0.6375 1.9037 1.9037 1.9133 1.9133 3.1284 3.1284 9.2870 9.2870 9.2874 9.2874 10.2845 10.2845 k = 0.0100 0.0058-0.0000 ( 5435 PWs) bands (ev): -42.4521 -42.4521 -42.1388 -42.1388 -41.9075 -41.9075 -9.3201 -9.3201 0.6381 0.6381 1.9001 1.9001 1.9105 1.9105 3.1334 3.1334 9.2876 9.2876 9.2901 9.2901 10.2833 10.2833 k = 0.0200 0.0115-0.0000 ( 5435 PWs) bands (ev): -42.4519 -42.4519 -42.1390 -42.1390 -41.9075 -41.9075 -9.3198 -9.3198 0.6400 0.6400 1.8866 1.8866 1.9049 1.9049 3.1481 3.1481 9.2889 9.2889 9.2987 9.2987 10.2799 10.2799 k = 0.0300 0.0173-0.0000 ( 5439 PWs) bands (ev): -42.4515 -42.4515 -42.1393 -42.1393 -41.9075 -41.9075 -9.3193 -9.3193 0.6432 0.6432 1.8626 1.8626 1.8981 1.8981 3.1718 3.1718 9.2908 9.2908 9.3131 9.3131 10.2742 10.2742 k = 0.0400 0.0231-0.0000 ( 5431 PWs) bands (ev): -42.4510 -42.4510 -42.1398 -42.1398 -41.9075 -41.9075 -9.3185 -9.3185 0.6477 0.6477 1.8297 1.8297 1.8894 1.8894 3.2035 3.2035 9.2934 9.2934 9.3331 9.3331 10.2663 10.2663 k = 0.0500 0.0289-0.0000 ( 5419 PWs) bands (ev): -42.4504 -42.4504 -42.1404 -42.1404 -41.9075 -41.9075 -9.3176 -9.3176 0.6534 0.6534 1.7895 1.7895 1.8784 1.8784 3.2421 3.2421 9.2964 9.2964 9.3585 9.3585 10.2562 10.2562 k = 0.0600 0.0346-0.0000 ( 5419 PWs) bands (ev): -42.4496 -42.4496 -42.1411 -42.1411 -41.9075 -41.9075 -9.3164 -9.3164 0.6604 0.6604 1.7433 1.7433 1.8653 1.8653 3.2864 3.2864 9.2994 9.2994 9.3894 9.3894 10.2440 10.2440 k = 0.0700 0.0404-0.0000 ( 5423 PWs) bands (ev): -42.4487 -42.4487 -42.1420 -42.1420 -41.9075 -41.9075 -9.3151 -9.3151 0.6686 0.6686 1.6922 1.6922 1.8501 1.8501 3.3354 3.3354 9.3023 9.3023 9.4255 9.4255 10.2297 10.2297 k = 0.0800 0.0462-0.0000 ( 5419 PWs) bands (ev): -42.4477 -42.4477 -42.1430 -42.1430 -41.9075 -41.9075 -9.3136 -9.3136 0.6779 0.6779 1.6372 1.6372 1.8328 1.8328 3.3882 3.3882 9.3047 9.3047 9.4666 9.4666 10.2133 10.2133 k = 0.0900 0.0520-0.0000 ( 5429 PWs) bands (ev): -42.4465 -42.4465 -42.1441 -42.1441 -41.9075 -41.9075 -9.3118 -9.3118 0.6885 0.6885 1.5791 1.5791 1.8137 1.8137 3.4441 3.4441 9.3061 9.3061 9.5124 9.5124 10.1950 10.1950 k = 0.1000 0.0577-0.0000 ( 5423 PWs) bands (ev): -42.4452 -42.4452 -42.1454 -42.1454 -41.9075 -41.9075 -9.3099 -9.3099 0.7002 0.7002 1.5186 1.5186 1.7928 1.7928 3.5025 3.5025 9.3062 9.3062 9.5628 9.5628 10.1748 10.1748 k = 0.1100 0.0635-0.0000 ( 5427 PWs) bands (ev): -42.4437 -42.4437 -42.1468 -42.1468 -41.9075 -41.9075 -9.3079 -9.3079 0.7130 0.7130 1.4563 1.4563 1.7702 1.7702 3.5629 3.5629 9.3045 9.3045 9.6174 9.6174 10.1528 10.1528 k = 0.1200 0.0693-0.0000 ( 5423 PWs) bands (ev): -42.4422 -42.4422 -42.1483 -42.1483 -41.9075 -41.9075 -9.3056 -9.3056 0.7270 0.7270 1.3927 1.3927 1.7461 1.7461 3.6249 3.6249 9.3004 9.3004 9.6760 9.6760 10.1292 10.1292 k = 0.1300 0.0751-0.0000 ( 5427 PWs) bands (ev): -42.4405 -42.4405 -42.1499 -42.1499 -41.9075 -41.9075 -9.3032 -9.3032 0.7419 0.7419 1.3282 1.3282 1.7207 1.7207 3.6883 3.6883 9.2937 9.2937 9.7382 9.7382 10.1039 10.1039 k = 0.1400 0.0808-0.0000 ( 5433 PWs) bands (ev): -42.4386 -42.4386 -42.1517 -42.1517 -41.9075 -41.9075 -9.3007 -9.3007 0.7579 0.7579 1.2631 1.2631 1.6940 1.6940 3.7528 3.7528 9.2837 9.2837 9.8036 9.8036 10.0771 10.0771 k = 0.1500 0.0866-0.0000 ( 5427 PWs) bands (ev): -42.4367 -42.4367 -42.1535 -42.1535 -41.9075 -41.9075 -9.2980 -9.2980 0.7749 0.7749 1.1979 1.1979 1.6664 1.6664 3.8182 3.8182 9.2700 9.2700 9.8719 9.8719 10.0490 10.0490 k = 0.1600 0.0924-0.0000 ( 5433 PWs) bands (ev): -42.4346 -42.4346 -42.1555 -42.1555 -41.9075 -41.9075 -9.2952 -9.2952 0.7927 0.7927 1.1326 1.1326 1.6377 1.6377 3.8845 3.8845 9.2523 9.2523 9.9426 9.9426 10.0196 10.0196 k = 0.1700 0.0981-0.0000 ( 5435 PWs) bands (ev): -42.4324 -42.4324 -42.1576 -42.1576 -41.9075 -41.9075 -9.2923 -9.2923 0.8114 0.8114 1.0677 1.0677 1.6084 1.6084 3.9516 3.9516 9.2301 9.2301 9.9889 9.9889 10.0155 10.0155 k = 0.1800 0.1039-0.0000 ( 5427 PWs) bands (ev): -42.4301 -42.4301 -42.1598 -42.1598 -41.9075 -41.9075 -9.2893 -9.2893 0.8309 0.8309 1.0032 1.0032 1.5784 1.5784 4.0193 4.0193 9.2032 9.2032 9.9573 9.9573 10.0898 10.0898 k = 0.1900 0.1097-0.0000 ( 5429 PWs) bands (ev): -42.4277 -42.4277 -42.1622 -42.1622 -41.9075 -41.9075 -9.2862 -9.2862 0.8511 0.8511 0.9394 0.9394 1.5480 1.5480 4.0877 4.0877 9.1713 9.1713 9.9247 9.9247 10.1652 10.1652 k = 0.2000 0.1155-0.0000 ( 5425 PWs) bands (ev): -42.4252 -42.4252 -42.1646 -42.1646 -41.9075 -41.9075 -9.2830 -9.2830 0.8702 0.8702 0.8782 0.8782 1.5172 1.5172 4.1567 4.1567 9.1343 9.1343 9.8912 9.8912 10.2413 10.2413 k = 0.2100 0.1212-0.0000 ( 5421 PWs) bands (ev): -42.4226 -42.4226 -42.1671 -42.1671 -41.9075 -41.9075 -9.2797 -9.2797 0.8140 0.8140 0.8939 0.8939 1.4863 1.4863 4.2263 4.2263 9.0921 9.0921 9.8570 9.8570 10.3175 10.3175 k = 0.2200 0.1270-0.0000 ( 5415 PWs) bands (ev): -42.4199 -42.4199 -42.1697 -42.1697 -41.9075 -41.9075 -9.2764 -9.2764 0.7531 0.7531 0.9160 0.9160 1.4553 1.4553 4.2965 4.2965 9.0448 9.0448 9.8223 9.8223 10.3933 10.3933 k = 0.2300 0.1328-0.0000 ( 5415 PWs) bands (ev): -42.4171 -42.4171 -42.1724 -42.1724 -41.9075 -41.9075 -9.2731 -9.2731 0.6934 0.6934 0.9385 0.9385 1.4244 1.4244 4.3673 4.3673 8.9923 8.9923 9.7871 9.7871 10.4682 10.4682 k = 0.2400 0.1386-0.0000 ( 5419 PWs) bands (ev): -42.4142 -42.4142 -42.1752 -42.1752 -41.9075 -41.9075 -9.2697 -9.2697 0.6350 0.6350 0.9615 0.9615 1.3936 1.3936 4.4388 4.4388 8.9349 8.9349 9.7515 9.7515 10.5416 10.5416 k = 0.2500 0.1443-0.0000 ( 5415 PWs) bands (ev): -42.4113 -42.4113 -42.1780 -42.1780 -41.9075 -41.9075 -9.2663 -9.2663 0.5781 0.5781 0.9848 0.9848 1.3632 1.3632 4.5109 4.5109 8.8727 8.8727 9.7156 9.7156 10.6131 10.6131 k = 0.2600 0.1501-0.0000 ( 5415 PWs) bands (ev): -42.4082 -42.4082 -42.1810 -42.1810 -41.9075 -41.9075 -9.2629 -9.2629 0.5227 0.5227 1.0083 1.0083 1.3331 1.3331 4.5837 4.5837 8.8061 8.8061 9.6797 9.6797 10.6821 10.6821 k = 0.2700 0.1559-0.0000 ( 5411 PWs) bands (ev): -42.4051 -42.4051 -42.1840 -42.1840 -41.9075 -41.9075 -9.2595 -9.2595 0.4690 0.4690 1.0319 1.0319 1.3036 1.3036 4.6572 4.6572 8.7353 8.7353 9.6438 9.6438 10.7483 10.7483 k = 0.2800 0.1617-0.0000 ( 5407 PWs) bands (ev): -42.4020 -42.4020 -42.1870 -42.1870 -41.9075 -41.9075 -9.2561 -9.2561 0.4170 0.4170 1.0556 1.0556 1.2747 1.2747 4.7314 4.7314 8.6606 8.6606 9.6080 9.6080 10.8113 10.8113 k = 0.2900 0.1674-0.0000 ( 5396 PWs) bands (ev): -42.3987 -42.3987 -42.1901 -42.1901 -41.9075 -41.9075 -9.2528 -9.2528 0.3668 0.3668 1.0792 1.0792 1.2465 1.2465 4.8063 4.8063 8.5823 8.5823 9.5725 9.5725 10.8707 10.8707 k = 0.3000 0.1732-0.0000 ( 5392 PWs) bands (ev): -42.3955 -42.3955 -42.1933 -42.1933 -41.9075 -41.9075 -9.2495 -9.2495 0.3185 0.3185 1.1027 1.1027 1.2192 1.2192 4.8821 4.8821 8.5009 8.5009 9.5374 9.5374 10.9262 10.9262 k = 0.3100 0.1790-0.0000 ( 5390 PWs) bands (ev): -42.3922 -42.3922 -42.1965 -42.1965 -41.9075 -41.9075 -9.2463 -9.2463 0.2721 0.2721 1.1258 1.1258 1.1927 1.1927 4.9586 4.9586 8.4166 8.4166 9.5028 9.5028 10.9777 10.9777 k = 0.3200 0.1848-0.0000 ( 5394 PWs) bands (ev): -42.3889 -42.3889 -42.1997 -42.1997 -41.9075 -41.9075 -9.2432 -9.2432 0.2278 0.2278 1.1481 1.1481 1.1677 1.1677 5.0359 5.0359 8.3298 8.3298 9.4688 9.4688 11.0252 11.0252 k = 0.3300 0.1905-0.0000 ( 5398 PWs) bands (ev): -42.3855 -42.3855 -42.2030 -42.2030 -41.9075 -41.9075 -9.2401 -9.2401 0.1855 0.1855 1.1417 1.1417 1.1720 1.1720 5.1141 5.1141 8.2408 8.2408 9.4357 9.4357 11.0684 11.0684 k = 0.3400 0.1963-0.0000 ( 5398 PWs) bands (ev): -42.3822 -42.3822 -42.2062 -42.2062 -41.9075 -41.9075 -9.2372 -9.2372 0.1454 0.1454 1.1185 1.1185 1.1935 1.1935 5.1931 5.1931 8.1499 8.1499 9.4035 9.4035 11.1076 11.1076 k = 0.3500 0.2021-0.0000 ( 5394 PWs) bands (ev): -42.3789 -42.3789 -42.2095 -42.2095 -41.9075 -41.9075 -9.2343 -9.2343 0.1075 0.1075 1.0963 1.0963 1.2147 1.2147 5.2730 5.2730 8.0574 8.0574 9.3724 9.3724 11.1429 11.1429 k = 0.3600 0.2078-0.0000 ( 5390 PWs) bands (ev): -42.3755 -42.3755 -42.2127 -42.2127 -41.9075 -41.9075 -9.2316 -9.2316 0.0718 0.0718 1.0751 1.0751 1.2351 1.2351 5.3538 5.3538 7.9636 7.9636 9.3424 9.3424 11.1743 11.1743 k = 0.3700 0.2136-0.0000 ( 5398 PWs) bands (ev): -42.3723 -42.3723 -42.2159 -42.2159 -41.9075 -41.9075 -9.2291 -9.2291 0.0384 0.0384 1.0552 1.0552 1.2547 1.2547 5.4354 5.4354 7.8688 7.8688 9.3138 9.3138 11.2021 11.2021 k = 0.3800 0.2194-0.0000 ( 5402 PWs) bands (ev): -42.3691 -42.3691 -42.2191 -42.2191 -41.9075 -41.9075 -9.2266 -9.2266 0.0073 0.0073 1.0366 1.0366 1.2733 1.2733 5.5179 5.5179 7.7731 7.7731 9.2867 9.2867 11.2266 11.2266 k = 0.3900 0.2252-0.0000 ( 5408 PWs) bands (ev): -42.3660 -42.3660 -42.2221 -42.2221 -41.9075 -41.9075 -9.2244 -9.2244 -0.0214 -0.0214 1.0193 1.0193 1.2908 1.2908 5.6013 5.6013 7.6769 7.6769 9.2612 9.2612 11.2479 11.2479 k = 0.4000 0.2309-0.0000 ( 5414 PWs) bands (ev): -42.3630 -42.3630 -42.2251 -42.2251 -41.9075 -41.9075 -9.2223 -9.2223 -0.0477 -0.0477 1.0034 1.0034 1.3072 1.3072 5.6854 5.6854 7.5804 7.5804 9.2374 9.2374 11.2664 11.2664 k = 0.4100 0.2367-0.0000 ( 5416 PWs) bands (ev): -42.3601 -42.3601 -42.2279 -42.2279 -41.9075 -41.9075 -9.2203 -9.2203 -0.0717 -0.0717 0.9889 0.9889 1.3223 1.3223 5.7704 5.7704 7.4838 7.4838 9.2154 9.2154 11.2822 11.2822 k = 0.4200 0.2425-0.0000 ( 5414 PWs) bands (ev): -42.3573 -42.3573 -42.2306 -42.2306 -41.9075 -41.9075 -9.2186 -9.2186 -0.0931 -0.0931 0.9758 0.9758 1.3361 1.3361 5.8560 5.8560 7.3873 7.3873 9.1954 9.1954 11.2957 11.2957 k = 0.4300 0.2483-0.0000 ( 5418 PWs) bands (ev): -42.3548 -42.3548 -42.2331 -42.2331 -41.9076 -41.9076 -9.2170 -9.2170 -0.1121 -0.1121 0.9643 0.9643 1.3485 1.3485 5.9422 5.9422 7.2912 7.2912 9.1775 9.1775 11.3071 11.3071 k = 0.4400 0.2540-0.0000 ( 5420 PWs) bands (ev): -42.3525 -42.3525 -42.2353 -42.2353 -41.9076 -41.9076 -9.2157 -9.2157 -0.1287 -0.1287 0.9542 0.9542 1.3594 1.3594 6.0287 6.0287 7.1959 7.1959 9.1618 9.1618 11.3165 11.3165 k = 0.4500 0.2598-0.0000 ( 5420 PWs) bands (ev): -42.3505 -42.3505 -42.2373 -42.2373 -41.9076 -41.9076 -9.2145 -9.2145 -0.1427 -0.1427 0.9456 0.9456 1.3687 1.3687 6.1152 6.1152 7.1017 7.1017 9.1483 9.1483 11.3241 11.3241 k = 0.4600 0.2656-0.0000 ( 5420 PWs) bands (ev): -42.3487 -42.3487 -42.2390 -42.2390 -41.9076 -41.9076 -9.2135 -9.2135 -0.1541 -0.1541 0.9386 0.9386 1.3764 1.3764 6.2010 6.2010 7.0095 7.0095 9.1372 9.1372 11.3302 11.3302 k = 0.4700 0.2714-0.0000 ( 5416 PWs) bands (ev): -42.3473 -42.3473 -42.2404 -42.2404 -41.9076 -41.9076 -9.2128 -9.2128 -0.1631 -0.1631 0.9331 0.9331 1.3824 1.3824 6.2849 6.2849 6.9207 6.9207 9.1285 9.1285 11.3348 11.3348 k = 0.4800 0.2771-0.0000 ( 5420 PWs) bands (ev): -42.3463 -42.3463 -42.2414 -42.2414 -41.9076 -41.9076 -9.2123 -9.2123 -0.1695 -0.1695 0.9291 0.9291 1.3868 1.3868 6.3634 6.3634 6.8385 6.8385 9.1222 9.1222 11.3379 11.3379 k = 0.4900 0.2829-0.0000 ( 5424 PWs) bands (ev): -42.3457 -42.3457 -42.2420 -42.2420 -41.9076 -41.9076 -9.2119 -9.2119 -0.1733 -0.1733 0.9268 0.9268 1.3894 1.3894 6.4279 6.4279 6.7719 6.7719 9.1184 9.1184 11.3398 11.3398 k = 0.5000 0.2887-0.0000 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2118 -9.2118 -0.1746 -0.1746 0.9260 0.9260 1.3903 1.3903 6.4558 6.4558 6.7432 6.7432 9.1172 9.1172 11.3405 11.3405 k = 0.5000 0.2887-0.0000 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2118 -9.2118 -0.1746 -0.1746 0.9260 0.9260 1.3903 1.3903 6.4558 6.4558 6.7432 6.7432 9.1172 9.1172 11.3405 11.3405 k = 0.4943 0.2986-0.0000 ( 5420 PWs) bands (ev): -42.3454 -42.3454 -42.2423 -42.2423 -41.9076 -41.9076 -9.2118 -9.2118 -0.1741 -0.1741 0.9244 0.9244 1.3905 1.3905 6.4585 6.4585 6.7437 6.7437 9.1186 9.1186 11.3329 11.3329 k = 0.4885 0.3086-0.0000 ( 5430 PWs) bands (ev): -42.3452 -42.3452 -42.2425 -42.2425 -41.9076 -41.9076 -9.2117 -9.2117 -0.1728 -0.1728 0.9196 0.9196 1.3912 1.3912 6.4664 6.4664 6.7455 6.7455 9.1229 9.1229 11.3103 11.3103 k = 0.4828 0.3185-0.0000 ( 5430 PWs) bands (ev): -42.3449 -42.3449 -42.2428 -42.2428 -41.9076 -41.9076 -9.2116 -9.2116 -0.1706 -0.1706 0.9116 0.9116 1.3924 1.3924 6.4794 6.4794 6.7485 6.7485 9.1302 9.1302 11.2734 11.2734 k = 0.4770 0.3285-0.0000 ( 5426 PWs) bands (ev): -42.3444 -42.3444 -42.2433 -42.2433 -41.9076 -41.9076 -9.2114 -9.2114 -0.1676 -0.1676 0.9006 0.9006 1.3941 1.3941 6.4975 6.4975 6.7526 6.7526 9.1403 9.1403 11.2232 11.2232 k = 0.4713 0.3384-0.0000 ( 5426 PWs) bands (ev): -42.3438 -42.3438 -42.2439 -42.2439 -41.9076 -41.9076 -9.2111 -9.2111 -0.1636 -0.1636 0.8866 0.8866 1.3962 1.3962 6.5205 6.5205 6.7580 6.7580 9.1534 9.1534 11.1609 11.1609 k = 0.4655 0.3484-0.0000 ( 5424 PWs) bands (ev): -42.3431 -42.3431 -42.2446 -42.2446 -41.9076 -41.9076 -9.2108 -9.2108 -0.1588 -0.1588 0.8698 0.8698 1.3988 1.3988 6.5481 6.5481 6.7645 6.7645 9.1693 9.1693 11.0879 11.0879 k = 0.4598 0.3584-0.0000 ( 5420 PWs) bands (ev): -42.3422 -42.3422 -42.2455 -42.2455 -41.9076 -41.9076 -9.2105 -9.2105 -0.1531 -0.1531 0.8503 0.8503 1.4018 1.4018 6.5802 6.5802 6.7723 6.7723 9.1881 9.1881 11.0057 11.0057 k = 0.4540 0.3683-0.0000 ( 5424 PWs) bands (ev): -42.3412 -42.3412 -42.2464 -42.2464 -41.9076 -41.9076 -9.2101 -9.2101 -0.1466 -0.1466 0.8284 0.8284 1.4051 1.4051 6.6164 6.6164 6.7813 6.7813 9.2098 9.2098 10.9156 10.9156 k = 0.4483 0.3783-0.0000 ( 5424 PWs) bands (ev): -42.3401 -42.3401 -42.2476 -42.2476 -41.9076 -41.9076 -9.2096 -9.2096 -0.1391 -0.1391 0.8042 0.8042 1.4089 1.4089 6.6565 6.6565 6.7916 6.7916 9.2345 9.2345 10.8190 10.8190 k = 0.4425 0.3882-0.0000 ( 5420 PWs) bands (ev): -42.3388 -42.3388 -42.2488 -42.2488 -41.9076 -41.9076 -9.2092 -9.2092 -0.1309 -0.1309 0.7780 0.7780 1.4129 1.4129 6.6999 6.6999 6.8031 6.8031 9.2620 9.2620 10.7172 10.7172 k = 0.4368 0.3982-0.0000 ( 5408 PWs) bands (ev): -42.3374 -42.3374 -42.2502 -42.2502 -41.9076 -41.9076 -9.2086 -9.2086 -0.1217 -0.1217 0.7500 0.7500 1.4173 1.4173 6.7464 6.7464 6.8160 6.8160 9.2924 9.2924 10.6114 10.6114 k = 0.4310 0.4081-0.0000 ( 5412 PWs) bands (ev): -42.3359 -42.3359 -42.2516 -42.2516 -41.9076 -41.9076 -9.2081 -9.2081 -0.1117 -0.1117 0.7204 0.7204 1.4219 1.4219 6.7955 6.7955 6.8302 6.8302 9.3257 9.3257 10.5026 10.5026 k = 0.4253 0.4181-0.0000 ( 5410 PWs) bands (ev): -42.3342 -42.3342 -42.2532 -42.2532 -41.9076 -41.9076 -9.2075 -9.2075 -0.1009 -0.1009 0.6894 0.6894 1.4267 1.4267 6.8447 6.8447 6.8477 6.8477 9.3619 9.3619 10.3917 10.3917 k = 0.4195 0.4280-0.0000 ( 5414 PWs) bands (ev): -42.3325 -42.3325 -42.2550 -42.2550 -41.9076 -41.9076 -9.2070 -9.2070 -0.0892 -0.0892 0.6573 0.6573 1.4317 1.4317 6.8624 6.8624 6.8997 6.8997 9.4010 9.4010 10.2798 10.2798 k = 0.4138 0.4380-0.0000 ( 5406 PWs) bands (ev): -42.3306 -42.3306 -42.2568 -42.2568 -41.9076 -41.9076 -9.2064 -9.2064 -0.0767 -0.0767 0.6243 0.6243 1.4368 1.4368 6.8806 6.8806 6.9535 6.9535 9.4429 9.4429 10.1678 10.1678 k = 0.4080 0.4479-0.0000 ( 5404 PWs) bands (ev): -42.3286 -42.3286 -42.2588 -42.2588 -41.9076 -41.9076 -9.2058 -9.2058 -0.0633 -0.0633 0.5907 0.5907 1.4420 1.4420 6.9003 6.9003 7.0077 7.0077 9.4878 9.4878 10.0564 10.0564 k = 0.4023 0.4579-0.0000 ( 5400 PWs) bands (ev): -42.3265 -42.3265 -42.2608 -42.2608 -41.9076 -41.9076 -9.2052 -9.2052 -0.0491 -0.0491 0.5566 0.5566 1.4472 1.4472 6.9214 6.9214 7.0616 7.0616 9.5356 9.5356 9.9466 9.9466 k = 0.3966 0.4679-0.0000 ( 5404 PWs) bands (ev): -42.3243 -42.3243 -42.2630 -42.2630 -41.9077 -41.9077 -9.2046 -9.2046 -0.0341 -0.0341 0.5224 0.5224 1.4523 1.4523 6.9439 6.9439 7.1143 7.1143 9.5862 9.5862 9.8392 9.8392 k = 0.3908 0.4778-0.0000 ( 5408 PWs) bands (ev): -42.3220 -42.3220 -42.2653 -42.2653 -41.9077 -41.9077 -9.2040 -9.2040 -0.0183 -0.0183 0.4881 0.4881 1.4573 1.4573 6.9679 6.9679 7.1650 7.1650 9.6397 9.6397 9.7353 9.7353 k = 0.3851 0.4878-0.0000 ( 5411 PWs) bands (ev): -42.3196 -42.3196 -42.2677 -42.2677 -41.9077 -41.9077 -9.2034 -9.2034 -0.0016 -0.0016 0.4540 0.4540 1.4622 1.4622 6.9934 6.9934 7.2126 7.2126 9.6358 9.6358 9.6961 9.6961 k = 0.3793 0.4977-0.0000 ( 5423 PWs) bands (ev): -42.3170 -42.3170 -42.2703 -42.2703 -41.9077 -41.9077 -9.2029 -9.2029 0.0158 0.0158 0.4203 0.4203 1.4668 1.4668 7.0204 7.0204 7.2560 7.2560 9.5420 9.5420 9.7554 9.7554 k = 0.3736 0.5077-0.0000 ( 5435 PWs) bands (ev): -42.3144 -42.3144 -42.2729 -42.2729 -41.9077 -41.9077 -9.2024 -9.2024 0.0341 0.0341 0.3871 0.3871 1.4712 1.4712 7.0490 7.0490 7.2938 7.2938 9.4552 9.4552 9.8176 9.8176 k = 0.3678 0.5176-0.0000 ( 5431 PWs) bands (ev): -42.3117 -42.3117 -42.2756 -42.2756 -41.9077 -41.9077 -9.2019 -9.2019 0.0532 0.0532 0.3547 0.3547 1.4751 1.4751 7.0791 7.0791 7.3247 7.3247 9.3766 9.3766 9.8827 9.8827 k = 0.3621 0.5276-0.0000 ( 5431 PWs) bands (ev): -42.3089 -42.3089 -42.2784 -42.2784 -41.9077 -41.9077 -9.2015 -9.2015 0.0730 0.0730 0.3232 0.3232 1.4787 1.4787 7.1109 7.1109 7.3472 7.3472 9.3078 9.3078 9.9506 9.9506 k = 0.3563 0.5375-0.0000 ( 5431 PWs) bands (ev): -42.3060 -42.3060 -42.2812 -42.2812 -41.9077 -41.9077 -9.2011 -9.2011 0.0936 0.0936 0.2927 0.2927 1.4817 1.4817 7.1442 7.1442 7.3598 7.3598 9.2500 9.2500 10.0215 10.0215 k = 0.3506 0.5475-0.0000 ( 5421 PWs) bands (ev): -42.3030 -42.3030 -42.2842 -42.2842 -41.9077 -41.9077 -9.2008 -9.2008 0.1151 0.1151 0.2634 0.2634 1.4842 1.4842 7.1791 7.1791 7.3614 7.3614 9.2045 9.2045 10.0951 10.0951 k = 0.3448 0.5574-0.0000 ( 5421 PWs) bands (ev): -42.2999 -42.2999 -42.2873 -42.2873 -41.9077 -41.9077 -9.2006 -9.2006 0.1372 0.1372 0.2355 0.2355 1.4861 1.4861 7.2155 7.2155 7.3510 7.3510 9.1720 9.1720 10.1717 10.1717 k = 0.3391 0.5674-0.0000 ( 5413 PWs) bands (ev): -42.2968 -42.2968 -42.2904 -42.2904 -41.9077 -41.9077 -9.2005 -9.2005 0.1601 0.1601 0.2091 0.2091 1.4872 1.4872 7.2536 7.2536 7.3283 7.3283 9.1529 9.1529 10.2512 10.2512 k = 0.3333 0.5774-0.0000 ( 5415 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2004 -9.2004 0.1811 0.1811 0.1869 0.1869 1.4876 1.4876 7.2909 7.2909 7.2961 7.2961 9.1466 9.1466 10.3335 10.3335 k = 0.3333 0.5774-0.0000 ( 5415 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2004 -9.2004 0.1811 0.1811 0.1869 0.1869 1.4876 1.4876 7.2909 7.2909 7.2961 7.2961 9.1466 9.1466 10.3335 10.3335 k = 0.3275 0.5672-0.0000 ( 5417 PWs) bands (ev): -42.2969 -42.2969 -42.2903 -42.2903 -41.9077 -41.9077 -9.2005 -9.2005 0.1602 0.1602 0.2091 0.2091 1.4872 1.4872 7.2465 7.2465 7.3356 7.3356 9.1527 9.1527 10.2504 10.2504 k = 0.3216 0.5571-0.0000 ( 5417 PWs) bands (ev): -42.3003 -42.3003 -42.2869 -42.2869 -41.9077 -41.9077 -9.2007 -9.2007 0.1385 0.1385 0.2347 0.2347 1.4858 1.4858 7.1892 7.1892 7.3793 7.3793 9.1700 9.1700 10.1716 10.1716 k = 0.3158 0.5470-0.0000 ( 5421 PWs) bands (ev): -42.3038 -42.3038 -42.2834 -42.2834 -41.9077 -41.9077 -9.2009 -9.2009 0.1187 0.1187 0.2611 0.2611 1.4835 1.4835 7.1229 7.1229 7.4247 7.4247 9.1969 9.1969 10.0972 10.0972 k = 0.3099 0.5368-0.0000 ( 5423 PWs) bands (ev): -42.3073 -42.3073 -42.2799 -42.2799 -41.9077 -41.9077 -9.2013 -9.2013 0.1009 0.1009 0.2883 0.2883 1.4802 1.4802 7.0492 7.0492 7.4716 7.4716 9.2319 9.2319 10.0273 10.0273 k = 0.3041 0.5267-0.0000 ( 5427 PWs) bands (ev): -42.3109 -42.3109 -42.2763 -42.2763 -41.9077 -41.9077 -9.2018 -9.2018 0.0852 0.0852 0.3163 0.3163 1.4759 1.4759 6.9695 6.9695 7.5202 7.5202 9.2735 9.2735 9.9620 9.9620 k = 0.2982 0.5166-0.0000 ( 5423 PWs) bands (ev): -42.3146 -42.3146 -42.2727 -42.2727 -41.9077 -41.9077 -9.2025 -9.2025 0.0718 0.0718 0.3450 0.3450 1.4704 1.4704 6.8850 6.8850 7.5703 7.5703 9.3204 9.3204 9.9012 9.9012 k = 0.2924 0.5064-0.0000 ( 5427 PWs) bands (ev): -42.3182 -42.3182 -42.2691 -42.2691 -41.9077 -41.9077 -9.2032 -9.2032 0.0606 0.0606 0.3744 0.3744 1.4639 1.4639 6.7968 6.7968 7.6220 7.6220 9.3712 9.3712 9.8450 9.8450 k = 0.2865 0.4963-0.0000 ( 5423 PWs) bands (ev): -42.3220 -42.3220 -42.2654 -42.2654 -41.9077 -41.9077 -9.2042 -9.2042 0.0517 0.0517 0.4046 0.4046 1.4561 1.4561 6.7058 6.7058 7.6750 7.6750 9.4252 9.4252 9.7935 9.7935 k = 0.2807 0.4862-0.0000 ( 5417 PWs) bands (ev): -42.3257 -42.3257 -42.2617 -42.2617 -41.9077 -41.9077 -9.2052 -9.2052 0.0452 0.0452 0.4355 0.4355 1.4472 1.4472 6.6128 6.6128 7.7295 7.7295 9.4813 9.4813 9.7466 9.7466 k = 0.2749 0.4761-0.0000 ( 5409 PWs) bands (ev): -42.3295 -42.3295 -42.2579 -42.2579 -41.9077 -41.9077 -9.2064 -9.2064 0.0412 0.0412 0.4670 0.4670 1.4372 1.4372 6.5185 6.5185 7.7853 7.7853 9.5389 9.5389 9.7044 9.7044 k = 0.2690 0.4659-0.0000 ( 5397 PWs) bands (ev): -42.3333 -42.3333 -42.2541 -42.2541 -41.9077 -41.9077 -9.2078 -9.2078 0.0397 0.0397 0.4993 0.4993 1.4259 1.4259 6.4232 6.4232 7.8424 7.8424 9.5974 9.5974 9.6667 9.6667 k = 0.2632 0.4558-0.0000 ( 5395 PWs) bands (ev): -42.3371 -42.3371 -42.2503 -42.2503 -41.9076 -41.9076 -9.2093 -9.2093 0.0407 0.0407 0.5322 0.5322 1.4135 1.4135 6.3275 6.3275 7.9006 7.9006 9.6336 9.6336 9.6563 9.6563 k = 0.2573 0.4457-0.0000 ( 5399 PWs) bands (ev): -42.3410 -42.3410 -42.2465 -42.2465 -41.9076 -41.9076 -9.2109 -9.2109 0.0443 0.0443 0.5658 0.5658 1.3999 1.3999 6.2316 6.2316 7.9599 7.9599 9.6050 9.6050 9.7151 9.7151 k = 0.2515 0.4355-0.0000 ( 5407 PWs) bands (ev): -42.3449 -42.3449 -42.2428 -42.2428 -41.9076 -41.9076 -9.2127 -9.2127 0.0504 0.0504 0.6000 0.6000 1.3853 1.3853 6.1358 6.1358 8.0202 8.0202 9.5807 9.5807 9.7733 9.7733 k = 0.2456 0.4254-0.0000 ( 5407 PWs) bands (ev): -42.3487 -42.3487 -42.2390 -42.2390 -41.9076 -41.9076 -9.2147 -9.2147 0.0592 0.0592 0.6348 0.6348 1.3695 1.3695 6.0404 6.0404 8.0812 8.0812 9.5608 9.5608 9.8306 9.8306 k = 0.2398 0.4153-0.0000 ( 5407 PWs) bands (ev): -42.3526 -42.3526 -42.2352 -42.2352 -41.9076 -41.9076 -9.2167 -9.2167 0.0706 0.0706 0.6702 0.6702 1.3526 1.3526 5.9455 5.9455 8.1430 8.1430 9.5452 9.5452 9.8866 9.8866 k = 0.2339 0.4052-0.0000 ( 5407 PWs) bands (ev): -42.3564 -42.3564 -42.2314 -42.2314 -41.9076 -41.9076 -9.2190 -9.2190 0.0846 0.0846 0.7062 0.7062 1.3348 1.3348 5.8513 5.8513 8.2053 8.2053 9.5336 9.5336 9.9409 9.9409 k = 0.2281 0.3950-0.0000 ( 5411 PWs) bands (ev): -42.3603 -42.3603 -42.2276 -42.2276 -41.9076 -41.9076 -9.2213 -9.2213 0.1012 0.1012 0.7427 0.7427 1.3159 1.3159 5.7579 5.7579 8.2679 8.2679 9.5260 9.5260 9.9933 9.9933 k = 0.2222 0.3849-0.0000 ( 5395 PWs) bands (ev): -42.3641 -42.3641 -42.2238 -42.2238 -41.9076 -41.9076 -9.2239 -9.2239 0.1205 0.1205 0.7797 0.7797 1.2962 1.2962 5.6654 5.6654 8.3308 8.3308 9.5222 9.5222 10.0433 10.0433 k = 0.2164 0.3748-0.0000 ( 5397 PWs) bands (ev): -42.3679 -42.3679 -42.2201 -42.2201 -41.9076 -41.9076 -9.2265 -9.2265 0.1424 0.1424 0.8172 0.8172 1.2757 1.2757 5.5739 5.5739 8.3936 8.3936 9.5220 9.5220 10.0906 10.0906 k = 0.2105 0.3646-0.0000 ( 5401 PWs) bands (ev): -42.3717 -42.3717 -42.2164 -42.2164 -41.9076 -41.9076 -9.2292 -9.2292 0.1669 0.1669 0.8551 0.8551 1.2544 1.2544 5.4834 5.4834 8.4562 8.4562 9.5254 9.5254 10.1348 10.1348 k = 0.2047 0.3545-0.0000 ( 5401 PWs) bands (ev): -42.3755 -42.3755 -42.2128 -42.2128 -41.9076 -41.9076 -9.2321 -9.2321 0.1941 0.1941 0.8934 0.8934 1.2324 1.2324 5.3939 5.3939 8.5184 8.5184 9.5322 9.5322 10.1755 10.1755 k = 0.1988 0.3444-0.0000 ( 5401 PWs) bands (ev): -42.3792 -42.3792 -42.2092 -42.2092 -41.9076 -41.9076 -9.2351 -9.2351 0.2237 0.2237 0.9321 0.9321 1.2098 1.2098 5.3056 5.3056 8.5799 8.5799 9.5420 9.5420 10.2122 10.2122 k = 0.1930 0.3343-0.0000 ( 5397 PWs) bands (ev): -42.3828 -42.3828 -42.2056 -42.2056 -41.9075 -41.9075 -9.2382 -9.2382 0.2560 0.2560 0.9711 0.9711 1.1867 1.1867 5.2184 5.2184 8.6405 8.6405 9.5549 9.5549 10.2446 10.2446 k = 0.1871 0.3241-0.0000 ( 5399 PWs) bands (ev): -42.3865 -42.3865 -42.2020 -42.2020 -41.9075 -41.9075 -9.2413 -9.2413 0.2907 0.2907 1.0104 1.0104 1.1632 1.1632 5.1324 5.1324 8.6999 8.6999 9.5704 9.5704 10.2721 10.2721 k = 0.1813 0.3140-0.0000 ( 5405 PWs) bands (ev): -42.3900 -42.3900 -42.1986 -42.1986 -41.9075 -41.9075 -9.2446 -9.2446 0.3279 0.3279 1.0498 1.0498 1.1394 1.1394 5.0475 5.0475 8.7578 8.7578 9.5886 9.5886 10.2943 10.2943 k = 0.1754 0.3039-0.0000 ( 5401 PWs) bands (ev): -42.3936 -42.3936 -42.1952 -42.1952 -41.9075 -41.9075 -9.2479 -9.2479 0.3674 0.3674 1.0890 1.0890 1.1157 1.1157 4.9638 4.9638 8.8140 8.8140 9.6090 9.6090 10.3109 10.3109 k = 0.1696 0.2937-0.0000 ( 5405 PWs) bands (ev): -42.3970 -42.3970 -42.1918 -42.1918 -41.9075 -41.9075 -9.2513 -9.2513 0.4094 0.4094 1.0903 1.0903 1.1297 1.1297 4.8812 4.8812 8.8682 8.8682 9.6316 9.6316 10.3214 10.3214 k = 0.1637 0.2836-0.0000 ( 5409 PWs) bands (ev): -42.4004 -42.4004 -42.1885 -42.1885 -41.9075 -41.9075 -9.2547 -9.2547 0.4536 0.4536 1.0662 1.0662 1.1692 1.1692 4.7998 4.7998 8.9201 8.9201 9.6561 9.6561 10.3254 10.3254 k = 0.1579 0.2735-0.0000 ( 5399 PWs) bands (ev): -42.4037 -42.4037 -42.1853 -42.1853 -41.9075 -41.9075 -9.2581 -9.2581 0.5000 0.5000 1.0418 1.0418 1.2089 1.2089 4.7195 4.7195 8.9694 8.9694 9.6822 9.6822 10.3227 10.3227 k = 0.1520 0.2634-0.0000 ( 5407 PWs) bands (ev): -42.4069 -42.4069 -42.1822 -42.1822 -41.9075 -41.9075 -9.2616 -9.2616 0.5486 0.5486 1.0175 1.0175 1.2485 1.2485 4.6402 4.6402 9.0159 9.0159 9.7098 9.7098 10.3132 10.3132 k = 0.1462 0.2532-0.0000 ( 5407 PWs) bands (ev): -42.4101 -42.4101 -42.1791 -42.1791 -41.9075 -41.9075 -9.2651 -9.2651 0.5992 0.5992 0.9934 0.9934 1.2879 1.2879 4.5621 4.5621 9.0594 9.0594 9.7386 9.7386 10.2968 10.2968 k = 0.1404 0.2431-0.0000 ( 5411 PWs) bands (ev): -42.4132 -42.4132 -42.1762 -42.1762 -41.9075 -41.9075 -9.2685 -9.2685 0.6518 0.6518 0.9695 0.9695 1.3270 1.3270 4.4850 4.4850 9.0996 9.0996 9.7684 9.7684 10.2737 10.2737 k = 0.1345 0.2330-0.0000 ( 5417 PWs) bands (ev): -42.4162 -42.4162 -42.1733 -42.1733 -41.9075 -41.9075 -9.2720 -9.2720 0.7062 0.7062 0.9459 0.9459 1.3657 1.3657 4.4089 4.4089 9.1363 9.1363 9.7990 9.7990 10.2440 10.2440 k = 0.1287 0.2228-0.0000 ( 5421 PWs) bands (ev): -42.4190 -42.4190 -42.1705 -42.1705 -41.9075 -41.9075 -9.2754 -9.2754 0.7624 0.7624 0.9228 0.9228 1.4040 1.4040 4.3338 4.3338 9.1695 9.1695 9.8302 9.8302 10.2083 10.2083 k = 0.1228 0.2127-0.0000 ( 5419 PWs) bands (ev): -42.4218 -42.4218 -42.1678 -42.1678 -41.9075 -41.9075 -9.2788 -9.2788 0.8201 0.8201 0.9002 0.9002 1.4417 1.4417 4.2597 4.2597 9.1991 9.1991 9.8616 9.8616 10.1669 10.1669 k = 0.1170 0.2026-0.0000 ( 5421 PWs) bands (ev): -42.4245 -42.4245 -42.1652 -42.1652 -41.9075 -41.9075 -9.2821 -9.2821 0.8753 0.8753 0.8823 0.8823 1.4787 1.4787 4.1865 4.1865 9.2250 9.2250 9.8932 9.8932 10.1206 10.1206 k = 0.1111 0.1925-0.0000 ( 5427 PWs) bands (ev): -42.4271 -42.4271 -42.1628 -42.1628 -41.9075 -41.9075 -9.2854 -9.2854 0.8564 0.8564 0.9404 0.9404 1.5150 1.5150 4.1142 4.1142 9.2473 9.2473 9.9246 9.9246 10.0702 10.0702 k = 0.1053 0.1823-0.0000 ( 5417 PWs) bands (ev): -42.4296 -42.4296 -42.1604 -42.1604 -41.9075 -41.9075 -9.2886 -9.2886 0.8357 0.8357 1.0022 1.0022 1.5503 1.5503 4.0429 4.0429 9.2660 9.2660 9.9558 9.9558 10.0164 10.0164 k = 0.0994 0.1722-0.0000 ( 5415 PWs) bands (ev): -42.4319 -42.4319 -42.1581 -42.1581 -41.9075 -41.9075 -9.2917 -9.2917 0.8157 0.8157 1.0650 1.0650 1.5847 1.5847 3.9725 3.9725 9.2813 9.2813 9.9599 9.9599 9.9866 9.9866 k = 0.0936 0.1621-0.0000 ( 5415 PWs) bands (ev): -42.4342 -42.4342 -42.1560 -42.1560 -41.9075 -41.9075 -9.2946 -9.2946 0.7966 0.7966 1.1286 1.1286 1.6180 1.6180 3.9030 3.9030 9.2934 9.2934 9.9018 9.9018 10.0165 10.0165 k = 0.0877 0.1519-0.0000 ( 5423 PWs) bands (ev): -42.4363 -42.4363 -42.1539 -42.1539 -41.9075 -41.9075 -9.2975 -9.2975 0.7783 0.7783 1.1928 1.1928 1.6500 1.6500 3.8346 3.8346 9.3025 9.3025 9.8428 9.8428 10.0456 10.0456 k = 0.0819 0.1418-0.0000 ( 5421 PWs) bands (ev): -42.4383 -42.4383 -42.1520 -42.1520 -41.9075 -41.9075 -9.3002 -9.3002 0.7609 0.7609 1.2573 1.2573 1.6807 1.6807 3.7672 3.7672 9.3089 9.3089 9.7838 9.7838 10.0737 10.0737 k = 0.0760 0.1317-0.0000 ( 5417 PWs) bands (ev): -42.4402 -42.4402 -42.1502 -42.1502 -41.9075 -41.9075 -9.3028 -9.3028 0.7446 0.7446 1.3219 1.3219 1.7099 1.7099 3.7009 3.7009 9.3128 9.3128 9.7254 9.7254 10.1005 10.1005 k = 0.0702 0.1215-0.0000 ( 5413 PWs) bands (ev): -42.4419 -42.4419 -42.1485 -42.1485 -41.9075 -41.9075 -9.3053 -9.3053 0.7292 0.7292 1.3863 1.3863 1.7375 1.7375 3.6359 3.6359 9.3147 9.3147 9.6685 9.6685 10.1260 10.1260 k = 0.0643 0.1114-0.0000 ( 5415 PWs) bands (ev): -42.4435 -42.4435 -42.1470 -42.1470 -41.9075 -41.9075 -9.3076 -9.3076 0.7150 0.7150 1.4499 1.4499 1.7635 1.7635 3.5725 3.5725 9.3148 9.3148 9.6137 9.6137 10.1500 10.1500 k = 0.0585 0.1013-0.0000 ( 5415 PWs) bands (ev): -42.4450 -42.4450 -42.1455 -42.1455 -41.9075 -41.9075 -9.3097 -9.3097 0.7018 0.7018 1.5125 1.5125 1.7876 1.7876 3.5107 3.5107 9.3134 9.3134 9.5617 9.5617 10.1723 10.1723 k = 0.0526 0.0912-0.0000 ( 5411 PWs) bands (ev): -42.4463 -42.4463 -42.1443 -42.1443 -41.9075 -41.9075 -9.3116 -9.3116 0.6898 0.6898 1.5734 1.5734 1.8098 1.8098 3.4511 3.4511 9.3111 9.3111 9.5129 9.5129 10.1929 10.1929 k = 0.0468 0.0810-0.0000 ( 5411 PWs) bands (ev): -42.4475 -42.4475 -42.1431 -42.1431 -41.9075 -41.9075 -9.3134 -9.3134 0.6790 0.6790 1.6322 1.6322 1.8300 1.8300 3.3941 3.3941 9.3079 9.3079 9.4679 9.4679 10.2116 10.2116 k = 0.0409 0.0709-0.0000 ( 5417 PWs) bands (ev): -42.4486 -42.4486 -42.1421 -42.1421 -41.9075 -41.9075 -9.3150 -9.3150 0.6694 0.6694 1.6879 1.6879 1.8480 1.8480 3.3401 3.3401 9.3043 9.3043 9.4271 9.4271 10.2283 10.2283 k = 0.0351 0.0608-0.0000 ( 5421 PWs) bands (ev): -42.4496 -42.4496 -42.1412 -42.1412 -41.9075 -41.9075 -9.3163 -9.3163 0.6610 0.6610 1.7398 1.7398 1.8639 1.8639 3.2901 3.2901 9.3006 9.3006 9.3910 9.3910 10.2430 10.2430 k = 0.0292 0.0506-0.0000 ( 5421 PWs) bands (ev): -42.4504 -42.4504 -42.1404 -42.1404 -41.9075 -41.9075 -9.3175 -9.3175 0.6538 0.6538 1.7869 1.7869 1.8775 1.8775 3.2448 3.2448 9.2970 9.2970 9.3599 9.3599 10.2555 10.2555 k = 0.0234 0.0405-0.0000 ( 5429 PWs) bands (ev): -42.4510 -42.4510 -42.1398 -42.1398 -41.9075 -41.9075 -9.3185 -9.3185 0.6480 0.6480 1.8279 1.8279 1.8888 1.8888 3.2054 3.2054 9.2937 9.2937 9.3340 9.3340 10.2659 10.2659 k = 0.0175 0.0304-0.0000 ( 5433 PWs) bands (ev): -42.4515 -42.4515 -42.1393 -42.1393 -41.9075 -41.9075 -9.3192 -9.3192 0.6434 0.6434 1.8615 1.8615 1.8978 1.8978 3.1729 3.1729 9.2910 9.2910 9.3137 9.3137 10.2740 10.2740 k = 0.0117 0.0203-0.0000 ( 5437 PWs) bands (ev): -42.4519 -42.4519 -42.1390 -42.1390 -41.9075 -41.9075 -9.3198 -9.3198 0.6401 0.6401 1.8861 1.8861 1.9048 1.9048 3.1486 3.1486 9.2889 9.2889 9.2990 9.2990 10.2798 10.2798 k = 0.0058 0.0101-0.0000 ( 5435 PWs) bands (ev): -42.4521 -42.4521 -42.1388 -42.1388 -41.9075 -41.9075 -9.3201 -9.3201 0.6381 0.6381 1.9000 1.9000 1.9104 1.9104 3.1335 3.1335 9.2876 9.2876 9.2902 9.2902 10.2833 10.2833 k = 0.0000 0.0000 0.0000 ( 5423 PWs) bands (ev): -42.4522 -42.4522 -42.1387 -42.1387 -41.9075 -41.9075 -9.3202 -9.3202 0.6375 0.6375 1.9037 1.9037 1.9133 1.9133 3.1284 3.1284 9.2870 9.2870 9.2874 9.2874 10.2845 10.2845 k = 0.0000 0.0000 0.0000 ( 5423 PWs) bands (ev): -42.4522 -42.4522 -42.1387 -42.1387 -41.9075 -41.9075 -9.3202 -9.3202 0.6375 0.6375 1.9037 1.9037 1.9133 1.9133 3.1284 3.1284 9.2870 9.2870 9.2874 9.2874 10.2845 10.2845 k = 0.0000 0.0000 0.0116 ( 5429 PWs) bands (ev): -42.4522 -42.4522 -42.1387 -42.1387 -41.9075 -41.9075 -9.3203 -9.3203 0.6345 0.6345 1.9040 1.9040 1.9136 1.9136 3.1332 3.1332 9.2879 9.2879 9.2883 9.2883 10.2823 10.2823 k = 0.0000 0.0000 0.0231 ( 5429 PWs) bands (ev): -42.4521 -42.4521 -42.1387 -42.1387 -41.9075 -41.9075 -9.3205 -9.3205 0.6255 0.6255 1.9049 1.9049 1.9145 1.9145 3.1475 3.1475 9.2907 9.2907 9.2911 9.2911 10.2757 10.2757 k = 0.0000 0.0000 0.0347 ( 5429 PWs) bands (ev): -42.4521 -42.4521 -42.1387 -42.1387 -41.9075 -41.9075 -9.3209 -9.3209 0.6108 0.6108 1.9063 1.9063 1.9159 1.9159 3.1711 3.1711 9.2954 9.2954 9.2958 9.2958 10.2647 10.2647 k = 0.0000 0.0000 0.0462 ( 5429 PWs) bands (ev): -42.4521 -42.4521 -42.1387 -42.1387 -41.9076 -41.9076 -9.3215 -9.3215 0.5907 0.5907 1.9083 1.9083 1.9179 1.9179 3.2036 3.2036 9.3019 9.3019 9.3023 9.3023 10.2495 10.2495 k = 0.0000 0.0000 0.0578 ( 5441 PWs) bands (ev): -42.4521 -42.4521 -42.1387 -42.1387 -41.9076 -41.9076 -9.3222 -9.3222 0.5657 0.5657 1.9108 1.9108 1.9205 1.9205 3.2445 3.2445 9.3102 9.3102 9.3106 9.3106 10.2302 10.2302 k = 0.0000 0.0000 0.0693 ( 5447 PWs) bands (ev): -42.4521 -42.4521 -42.1387 -42.1387 -41.9076 -41.9076 -9.3231 -9.3231 0.5364 0.5364 1.9139 1.9139 1.9236 1.9236 3.2932 3.2932 9.3203 9.3203 9.3207 9.3207 10.2070 10.2070 k = 0.0000 0.0000 0.0809 ( 5435 PWs) bands (ev): -42.4520 -42.4520 -42.1387 -42.1387 -41.9076 -41.9076 -9.3242 -9.3242 0.5032 0.5032 1.9176 1.9176 1.9272 1.9272 3.3491 3.3491 9.3322 9.3322 9.3326 9.3326 10.1800 10.1800 k = 0.0000 0.0000 0.0924 ( 5435 PWs) bands (ev): -42.4520 -42.4520 -42.1387 -42.1387 -41.9076 -41.9076 -9.3253 -9.3253 0.4669 0.4669 1.9217 1.9217 1.9313 1.9313 3.4116 3.4116 9.3458 9.3458 9.3462 9.3462 10.1493 10.1493 k = 0.0000 0.0000 0.1040 ( 5435 PWs) bands (ev): -42.4519 -42.4519 -42.1387 -42.1387 -41.9077 -41.9077 -9.3266 -9.3266 0.4280 0.4280 1.9263 1.9263 1.9360 1.9360 3.4800 3.4800 9.3611 9.3611 9.3615 9.3615 10.1153 10.1153 k = 0.0000 0.0000 0.1156 ( 5435 PWs) bands (ev): -42.4519 -42.4519 -42.1387 -42.1387 -41.9077 -41.9077 -9.3281 -9.3281 0.3869 0.3869 1.9314 1.9314 1.9410 1.9410 3.5538 3.5538 9.3781 9.3781 9.3785 9.3785 10.0781 10.0781 k = 0.0000 0.0000 0.1271 ( 5435 PWs) bands (ev): -42.4518 -42.4518 -42.1387 -42.1387 -41.9077 -41.9077 -9.3296 -9.3296 0.3443 0.3443 1.9369 1.9369 1.9466 1.9466 3.6324 3.6324 9.3967 9.3967 9.3971 9.3971 10.0380 10.0380 k = 0.0000 0.0000 0.1387 ( 5435 PWs) bands (ev): -42.4517 -42.4517 -42.1387 -42.1387 -41.9078 -41.9078 -9.3313 -9.3313 0.3005 0.3005 1.9428 1.9428 1.9525 1.9525 3.7152 3.7152 9.4169 9.4169 9.4173 9.4173 9.9952 9.9952 k = 0.0000 0.0000 0.1502 ( 5430 PWs) bands (ev): -42.4517 -42.4517 -42.1387 -42.1387 -41.9078 -41.9078 -9.3330 -9.3330 0.2559 0.2559 1.9491 1.9491 1.9588 1.9588 3.8017 3.8017 9.4385 9.4385 9.4390 9.4390 9.9498 9.9498 k = 0.0000 0.0000 0.1618 ( 5442 PWs) bands (ev): -42.4516 -42.4516 -42.1387 -42.1387 -41.9078 -41.9078 -9.3349 -9.3349 0.2110 0.2110 1.9557 1.9557 1.9655 1.9655 3.8915 3.8915 9.4616 9.4616 9.4620 9.4620 9.9021 9.9021 k = 0.0000 0.0000 0.1733 ( 5442 PWs) bands (ev): -42.4515 -42.4515 -42.1386 -42.1386 -41.9079 -41.9079 -9.3368 -9.3368 0.1661 0.1661 1.9626 1.9626 1.9724 1.9724 3.9841 3.9841 9.4860 9.4860 9.4865 9.4865 9.8523 9.8523 k = 0.0000 0.0000 0.1849 ( 5442 PWs) bands (ev): -42.4515 -42.4515 -42.1386 -42.1386 -41.9079 -41.9079 -9.3388 -9.3388 0.1214 0.1214 1.9699 1.9699 1.9796 1.9796 4.0791 4.0791 9.5117 9.5117 9.5121 9.5121 9.8005 9.8005 k = 0.0000 0.0000 0.1964 ( 5448 PWs) bands (ev): -42.4514 -42.4514 -42.1386 -42.1386 -41.9079 -41.9079 -9.3409 -9.3409 0.0772 0.0772 1.9773 1.9773 1.9871 1.9871 4.1761 4.1761 9.5386 9.5386 9.5390 9.5390 9.7471 9.7471 k = 0.0000 0.0000 0.2080 ( 5448 PWs) bands (ev): -42.4513 -42.4513 -42.1386 -42.1386 -41.9080 -41.9080 -9.3430 -9.3430 0.0337 0.0337 1.9849 1.9849 1.9947 1.9947 4.2747 4.2747 9.5665 9.5665 9.5669 9.5669 9.6921 9.6921 k = 0.0000 0.0000 0.2195 ( 5448 PWs) bands (ev): -42.4512 -42.4512 -42.1386 -42.1386 -41.9080 -41.9080 -9.3451 -9.3451 -0.0089 -0.0089 1.9927 1.9927 2.0025 2.0025 4.3746 4.3746 9.5953 9.5953 9.5957 9.5957 9.6357 9.6357 k = 0.0000 0.0000 0.2311 ( 5424 PWs) bands (ev): -42.4511 -42.4511 -42.1386 -42.1386 -41.9080 -41.9080 -9.3472 -9.3472 -0.0504 -0.0504 2.0006 2.0006 2.0104 2.0104 4.4754 4.4754 9.5781 9.5781 9.6249 9.6249 9.6254 9.6254 k = 0.0000 0.0000 0.2427 ( 5424 PWs) bands (ev): -42.4511 -42.4511 -42.1386 -42.1386 -41.9081 -41.9081 -9.3494 -9.3494 -0.0907 -0.0907 2.0085 2.0085 2.0184 2.0184 4.5768 4.5768 9.5195 9.5195 9.6553 9.6553 9.6557 9.6557 k = 0.0000 0.0000 0.2542 ( 5430 PWs) bands (ev): -42.4510 -42.4510 -42.1386 -42.1386 -41.9081 -41.9081 -9.3515 -9.3515 -0.1296 -0.1296 2.0164 2.0164 2.0263 2.0263 4.6784 4.6784 9.4600 9.4600 9.6861 9.6861 9.6865 9.6865 k = 0.0000 0.0000 0.2658 ( 5412 PWs) bands (ev): -42.4509 -42.4509 -42.1386 -42.1386 -41.9082 -41.9082 -9.3536 -9.3536 -0.1670 -0.1670 2.0243 2.0243 2.0343 2.0343 4.7798 4.7798 9.3999 9.3999 9.7173 9.7173 9.7178 9.7178 k = 0.0000 0.0000 0.2773 ( 5424 PWs) bands (ev): -42.4508 -42.4508 -42.1386 -42.1386 -41.9082 -41.9082 -9.3557 -9.3557 -0.2029 -0.2029 2.0321 2.0321 2.0421 2.0421 4.8807 4.8807 9.3394 9.3394 9.7487 9.7487 9.7492 9.7492 k = 0.0000 0.0000 0.2889 ( 5424 PWs) bands (ev): -42.4507 -42.4507 -42.1386 -42.1386 -41.9083 -41.9083 -9.3578 -9.3578 -0.2370 -0.2370 2.0398 2.0398 2.0498 2.0498 4.9807 4.9807 9.2786 9.2786 9.7801 9.7801 9.7806 9.7806 k = 0.0000 0.0000 0.3004 ( 5418 PWs) bands (ev): -42.4506 -42.4506 -42.1386 -42.1386 -41.9083 -41.9083 -9.3598 -9.3598 -0.2695 -0.2695 2.0473 2.0473 2.0573 2.0573 5.0793 5.0793 9.2178 9.2178 9.8114 9.8114 9.8118 9.8118 k = 0.0000 0.0000 0.3120 ( 5412 PWs) bands (ev): -42.4506 -42.4506 -42.1385 -42.1385 -41.9083 -41.9083 -9.3617 -9.3617 -0.3000 -0.3000 2.0546 2.0546 2.0646 2.0646 5.1762 5.1762 9.1573 9.1573 9.8422 9.8422 9.8426 9.8426 k = 0.0000 0.0000 0.3235 ( 5412 PWs) bands (ev): -42.4505 -42.4505 -42.1385 -42.1385 -41.9084 -41.9084 -9.3635 -9.3635 -0.3288 -0.3288 2.0616 2.0616 2.0716 2.0716 5.2708 5.2708 9.0974 9.0974 9.8724 9.8724 9.8728 9.8728 k = 0.0000 0.0000 0.3351 ( 5418 PWs) bands (ev): -42.4504 -42.4504 -42.1385 -42.1385 -41.9084 -41.9084 -9.3653 -9.3653 -0.3555 -0.3555 2.0683 2.0683 2.0784 2.0784 5.3626 5.3626 9.0384 9.0384 9.9017 9.9017 9.9022 9.9022 k = 0.0000 0.0000 0.3467 ( 5430 PWs) bands (ev): -42.4504 -42.4504 -42.1385 -42.1385 -41.9084 -41.9084 -9.3669 -9.3669 -0.3803 -0.3803 2.0746 2.0746 2.0847 2.0847 5.4512 5.4512 8.9808 8.9808 9.9300 9.9300 9.9304 9.9304 k = 0.0000 0.0000 0.3582 ( 5424 PWs) bands (ev): -42.4503 -42.4503 -42.1385 -42.1385 -41.9085 -41.9085 -9.3685 -9.3685 -0.4031 -0.4031 2.0806 2.0806 2.0907 2.0907 5.5358 5.5358 8.9249 8.9249 9.9569 9.9569 9.9573 9.9573 k = 0.0000 0.0000 0.3698 ( 5412 PWs) bands (ev): -42.4502 -42.4502 -42.1385 -42.1385 -41.9085 -41.9085 -9.3699 -9.3699 -0.4237 -0.4237 2.0861 2.0861 2.0962 2.0962 5.6158 5.6158 8.8714 8.8714 9.9822 9.9822 9.9827 9.9827 k = 0.0000 0.0000 0.3813 ( 5400 PWs) bands (ev): -42.4502 -42.4502 -42.1385 -42.1385 -41.9085 -41.9085 -9.3712 -9.3712 -0.4423 -0.4423 2.0911 2.0911 2.1012 2.1012 5.6906 5.6906 8.8207 8.8207 10.0057 10.0057 10.0061 10.0061 k = 0.0000 0.0000 0.3929 ( 5418 PWs) bands (ev): -42.4502 -42.4502 -42.1385 -42.1385 -41.9085 -41.9085 -9.3724 -9.3724 -0.4588 -0.4588 2.0956 2.0956 2.1057 2.1057 5.7594 5.7594 8.7736 8.7736 10.0271 10.0271 10.0276 10.0276 k = 0.0000 0.0000 0.4044 ( 5418 PWs) bands (ev): -42.4501 -42.4501 -42.1385 -42.1385 -41.9086 -41.9086 -9.3734 -9.3734 -0.4731 -0.4731 2.0996 2.0996 2.1097 2.1097 5.8213 5.8213 8.7306 8.7306 10.0462 10.0462 10.0467 10.0467 k = 0.0000 0.0000 0.4160 ( 5418 PWs) bands (ev): -42.4501 -42.4501 -42.1385 -42.1385 -41.9086 -41.9086 -9.3742 -9.3742 -0.4852 -0.4852 2.1030 2.1030 2.1131 2.1131 5.8755 5.8755 8.6925 8.6925 10.0627 10.0627 10.0632 10.0632 k = 0.0000 0.0000 0.4275 ( 5406 PWs) bands (ev): -42.4500 -42.4500 -42.1385 -42.1385 -41.9086 -41.9086 -9.3750 -9.3750 -0.4952 -0.4952 2.1058 2.1058 2.1160 2.1160 5.9213 5.9213 8.6601 8.6601 10.0766 10.0766 10.0771 10.0771 k = 0.0000 0.0000 0.4391 ( 5394 PWs) bands (ev): -42.4500 -42.4500 -42.1385 -42.1385 -41.9086 -41.9086 -9.3755 -9.3755 -0.5029 -0.5029 2.1080 2.1080 2.1182 2.1182 5.9579 5.9579 8.6340 8.6340 10.0876 10.0876 10.0880 10.0880 k = 0.0000 0.0000 0.4506 ( 5376 PWs) bands (ev): -42.4500 -42.4500 -42.1385 -42.1385 -41.9086 -41.9086 -9.3759 -9.3759 -0.5085 -0.5085 2.1096 2.1096 2.1198 2.1198 5.9846 5.9846 8.6149 8.6149 10.0955 10.0955 10.0960 10.0960 k = 0.0000 0.0000 0.4622 ( 5376 PWs) bands (ev): -42.4499 -42.4499 -42.1385 -42.1385 -41.9086 -41.9086 -9.3762 -9.3762 -0.5118 -0.5118 2.1106 2.1106 2.1208 2.1208 6.0008 6.0008 8.6032 8.6032 10.1003 10.1003 10.1008 10.1008 k = 0.0000 0.0000 0.4738 ( 5376 PWs) bands (ev): -42.4499 -42.4499 -42.1385 -42.1385 -41.9086 -41.9086 -9.3763 -9.3763 -0.5129 -0.5129 2.1109 2.1109 2.1211 2.1211 6.0062 6.0062 8.5993 8.5993 10.1019 10.1019 10.1024 10.1024 k = 0.0000 0.0000 0.4738 ( 5376 PWs) bands (ev): -42.4499 -42.4499 -42.1385 -42.1385 -41.9086 -41.9086 -9.3763 -9.3763 -0.5129 -0.5129 2.1109 2.1109 2.1211 2.1211 6.0062 6.0062 8.5993 8.5993 10.1019 10.1019 10.1024 10.1024 k = 0.0100 0.0058 0.4738 ( 5386 PWs) bands (ev): -42.4499 -42.4499 -42.1386 -42.1386 -41.9086 -41.9086 -9.3762 -9.3762 -0.5118 -0.5118 2.1094 2.1094 2.1196 2.1196 6.0045 6.0045 8.6012 8.6012 10.1043 10.1043 10.1053 10.1053 k = 0.0200 0.0115 0.4738 ( 5394 PWs) bands (ev): -42.4497 -42.4497 -42.1388 -42.1388 -41.9086 -41.9086 -9.3760 -9.3760 -0.5085 -0.5085 2.1048 2.1048 2.1154 2.1154 5.9994 5.9994 8.6068 8.6068 10.1110 10.1110 10.1144 10.1144 k = 0.0300 0.0173 0.4738 ( 5398 PWs) bands (ev): -42.4494 -42.4494 -42.1391 -42.1391 -41.9086 -41.9086 -9.3757 -9.3757 -0.5031 -0.5031 2.0965 2.0965 2.1089 2.1089 5.9909 5.9909 8.6161 8.6161 10.1220 10.1220 10.1297 10.1297 k = 0.0400 0.0231 0.4738 ( 5402 PWs) bands (ev): -42.4489 -42.4489 -42.1396 -42.1396 -41.9086 -41.9086 -9.3753 -9.3753 -0.4954 -0.4954 2.0845 2.0845 2.1005 2.1005 5.9790 5.9790 8.6290 8.6290 10.1375 10.1375 10.1511 10.1511 k = 0.0500 0.0289 0.4738 ( 5414 PWs) bands (ev): -42.4483 -42.4483 -42.1402 -42.1402 -41.9086 -41.9086 -9.3748 -9.3748 -0.4855 -0.4855 2.0686 2.0686 2.0904 2.0904 5.9638 5.9638 8.6452 8.6452 10.1575 10.1575 10.1784 10.1784 k = 0.0600 0.0346 0.4738 ( 5414 PWs) bands (ev): -42.4475 -42.4475 -42.1409 -42.1409 -41.9086 -41.9086 -9.3741 -9.3741 -0.4735 -0.4735 2.0492 2.0492 2.0785 2.0785 5.9453 5.9453 8.6646 8.6646 10.1818 10.1818 10.2117 10.2117 k = 0.0700 0.0404 0.4738 ( 5426 PWs) bands (ev): -42.4466 -42.4466 -42.1418 -42.1418 -41.9086 -41.9086 -9.3733 -9.3733 -0.4593 -0.4593 2.0265 2.0265 2.0649 2.0649 5.9234 5.9234 8.6868 8.6868 10.2107 10.2107 10.2507 10.2507 k = 0.0800 0.0462 0.4738 ( 5422 PWs) bands (ev): -42.4456 -42.4456 -42.1428 -42.1428 -41.9085 -41.9085 -9.3724 -9.3724 -0.4429 -0.4429 2.0008 2.0008 2.0494 2.0494 5.8983 5.8983 8.7118 8.7118 10.2439 10.2439 10.2954 10.2954 k = 0.0900 0.0520 0.4738 ( 5422 PWs) bands (ev): -42.4444 -42.4444 -42.1439 -42.1439 -41.9085 -41.9085 -9.3715 -9.3715 -0.4243 -0.4243 1.9722 1.9722 2.0323 2.0323 5.8701 5.8701 8.7391 8.7391 10.2816 10.2816 10.3456 10.3456 k = 0.1000 0.0577 0.4738 ( 5430 PWs) bands (ev): -42.4431 -42.4431 -42.1452 -42.1452 -41.9085 -41.9085 -9.3704 -9.3704 -0.4036 -0.4036 1.9410 1.9410 2.0137 2.0137 5.8386 5.8386 8.7684 8.7684 10.3237 10.3237 10.4012 10.4012 k = 0.1100 0.0635 0.4738 ( 5418 PWs) bands (ev): -42.4417 -42.4417 -42.1466 -42.1466 -41.9084 -41.9084 -9.3692 -9.3692 -0.3808 -0.3808 1.9074 1.9074 1.9935 1.9935 5.8041 5.8041 8.7996 8.7996 10.3700 10.3700 10.4621 10.4621 k = 0.1200 0.0693 0.4738 ( 5418 PWs) bands (ev): -42.4402 -42.4402 -42.1481 -42.1481 -41.9084 -41.9084 -9.3679 -9.3679 -0.3558 -0.3558 1.8717 1.8717 1.9720 1.9720 5.7665 5.7665 8.8322 8.8322 10.4205 10.4205 10.5279 10.5279 k = 0.1300 0.0751 0.4738 ( 5408 PWs) bands (ev): -42.4385 -42.4385 -42.1497 -42.1497 -41.9084 -41.9084 -9.3665 -9.3665 -0.3287 -0.3287 1.8342 1.8342 1.9493 1.9493 5.7258 5.7258 8.8661 8.8661 10.4751 10.4751 10.5986 10.5986 k = 0.1400 0.0808 0.4738 ( 5412 PWs) bands (ev): -42.4367 -42.4367 -42.1515 -42.1515 -41.9084 -41.9084 -9.3651 -9.3651 -0.2995 -0.2995 1.7950 1.7950 1.9254 1.9254 5.6822 5.6822 8.9009 8.9009 10.5335 10.5335 10.6739 10.6739 k = 0.1500 0.0866 0.4738 ( 5416 PWs) bands (ev): -42.4348 -42.4348 -42.1533 -42.1533 -41.9083 -41.9083 -9.3636 -9.3636 -0.2682 -0.2682 1.7545 1.7545 1.9006 1.9006 5.6357 5.6357 8.9365 8.9365 10.5957 10.5957 10.7536 10.7536 k = 0.1600 0.0924 0.4738 ( 5412 PWs) bands (ev): -42.4328 -42.4328 -42.1553 -42.1553 -41.9083 -41.9083 -9.3620 -9.3620 -0.2348 -0.2348 1.7127 1.7127 1.8749 1.8749 5.5863 5.5863 8.9726 8.9726 10.6613 10.6613 10.7164 10.7164 k = 0.1700 0.0981 0.4738 ( 5412 PWs) bands (ev): -42.4306 -42.4306 -42.1574 -42.1574 -41.9082 -41.9082 -9.3603 -9.3603 -0.1994 -0.1994 1.6701 1.6701 1.8485 1.8485 5.5341 5.5341 9.0090 9.0090 10.5580 10.5580 10.7301 10.7301 k = 0.1800 0.1039 0.4738 ( 5404 PWs) bands (ev): -42.4284 -42.4284 -42.1596 -42.1596 -41.9082 -41.9082 -9.3586 -9.3586 -0.1619 -0.1619 1.6267 1.6267 1.8215 1.8215 5.4791 5.4791 9.0457 9.0457 10.4020 10.4020 10.8018 10.8018 k = 0.1900 0.1097 0.4738 ( 5408 PWs) bands (ev): -42.4260 -42.4260 -42.1619 -42.1619 -41.9082 -41.9082 -9.3569 -9.3569 -0.1225 -0.1225 1.5829 1.5829 1.7940 1.7940 5.4213 5.4213 9.0824 9.0824 10.2491 10.2491 10.8761 10.8761 k = 0.2000 0.1155 0.4738 ( 5406 PWs) bands (ev): -42.4235 -42.4235 -42.1643 -42.1643 -41.9081 -41.9081 -9.3551 -9.3551 -0.0810 -0.0810 1.5388 1.5388 1.7662 1.7662 5.3609 5.3609 9.1191 9.1191 10.0999 10.0999 10.9526 10.9526 k = 0.2100 0.1212 0.4738 ( 5406 PWs) bands (ev): -42.4210 -42.4210 -42.1668 -42.1668 -41.9081 -41.9081 -9.3533 -9.3533 -0.0376 -0.0376 1.4946 1.4946 1.7382 1.7382 5.2978 5.2978 9.1557 9.1557 9.9546 9.9546 10.9764 10.9764 k = 0.2200 0.1270 0.4738 ( 5406 PWs) bands (ev): -42.4183 -42.4183 -42.1694 -42.1694 -41.9080 -41.9080 -9.3514 -9.3514 0.0076 0.0076 1.4504 1.4504 1.7101 1.7101 5.2322 5.2322 9.1920 9.1920 9.8137 9.8137 10.9050 10.9050 k = 0.2300 0.1328 0.4738 ( 5406 PWs) bands (ev): -42.4156 -42.4156 -42.1721 -42.1721 -41.9080 -41.9080 -9.3496 -9.3496 0.0548 0.0548 1.4066 1.4066 1.6820 1.6820 5.1641 5.1641 9.2280 9.2280 9.6774 9.6774 10.8356 10.8356 k = 0.2400 0.1386 0.4738 ( 5400 PWs) bands (ev): -42.4127 -42.4127 -42.1749 -42.1749 -41.9079 -41.9079 -9.3477 -9.3477 0.1038 0.1038 1.3631 1.3631 1.6541 1.6541 5.0936 5.0936 9.2637 9.2637 9.5459 9.5459 10.7681 10.7681 k = 0.2500 0.1443 0.4738 ( 5396 PWs) bands (ev): -42.4098 -42.4098 -42.1778 -42.1778 -41.9079 -41.9079 -9.3458 -9.3458 0.1545 0.1545 1.3203 1.3203 1.6264 1.6264 5.0208 5.0208 9.2989 9.2989 9.4195 9.4195 10.7026 10.7026 k = 0.2600 0.1501 0.4738 ( 5400 PWs) bands (ev): -42.4068 -42.4068 -42.1807 -42.1807 -41.9078 -41.9078 -9.3440 -9.3440 0.2070 0.2070 1.2782 1.2782 1.5990 1.5990 4.9458 4.9458 9.2983 9.2983 9.3337 9.3337 10.6393 10.6393 k = 0.2700 0.1559 0.4738 ( 5400 PWs) bands (ev): -42.4038 -42.4038 -42.1837 -42.1837 -41.9078 -41.9078 -9.3421 -9.3421 0.2611 0.2611 1.2369 1.2369 1.5720 1.5720 4.8688 4.8688 9.1824 9.1824 9.3679 9.3679 10.5783 10.5783 k = 0.2800 0.1617 0.4738 ( 5404 PWs) bands (ev): -42.4007 -42.4007 -42.1868 -42.1868 -41.9078 -41.9078 -9.3403 -9.3403 0.3168 0.3168 1.1966 1.1966 1.5456 1.5456 4.7899 4.7899 9.0719 9.0719 9.4014 9.4014 10.5195 10.5195 k = 0.2900 0.1674 0.4738 ( 5412 PWs) bands (ev): -42.3975 -42.3975 -42.1899 -42.1899 -41.9077 -41.9077 -9.3384 -9.3384 0.3739 0.3739 1.1574 1.1574 1.5198 1.5198 4.7092 4.7092 8.9668 8.9668 9.4343 9.4343 10.4631 10.4631 k = 0.3000 0.1732 0.4738 ( 5416 PWs) bands (ev): -42.3943 -42.3943 -42.1930 -42.1930 -41.9077 -41.9077 -9.3367 -9.3367 0.4324 0.4324 1.1195 1.1195 1.4947 1.4947 4.6270 4.6270 8.8672 8.8672 9.4665 9.4665 10.4090 10.4090 k = 0.3100 0.1790 0.4738 ( 5424 PWs) bands (ev): -42.3911 -42.3911 -42.1962 -42.1962 -41.9076 -41.9076 -9.3349 -9.3349 0.4923 0.4923 1.0828 1.0828 1.4703 1.4703 4.5435 4.5435 8.7731 8.7731 9.4978 9.4978 10.3574 10.3574 k = 0.3200 0.1848 0.4738 ( 5424 PWs) bands (ev): -42.3878 -42.3878 -42.1995 -42.1995 -41.9076 -41.9076 -9.3332 -9.3332 0.5532 0.5532 1.0475 1.0475 1.4468 1.4468 4.4589 4.4589 8.6844 8.6844 9.5282 9.5282 10.3083 10.3083 k = 0.3300 0.1905 0.4738 ( 5422 PWs) bands (ev): -42.3845 -42.3845 -42.2027 -42.2027 -41.9076 -41.9076 -9.3316 -9.3316 0.6151 0.6151 1.0138 1.0138 1.4242 1.4242 4.3735 4.3735 8.6011 8.6011 9.5577 9.5577 10.2617 10.2617 k = 0.3400 0.1963 0.4738 ( 5418 PWs) bands (ev): -42.3812 -42.3812 -42.2059 -42.2059 -41.9075 -41.9075 -9.3300 -9.3300 0.6779 0.6779 0.9816 0.9816 1.4026 1.4026 4.2877 4.2877 8.5232 8.5232 9.5861 9.5861 10.2176 10.2176 k = 0.3500 0.2021 0.4738 ( 5414 PWs) bands (ev): -42.3779 -42.3779 -42.2092 -42.2092 -41.9075 -41.9075 -9.3285 -9.3285 0.7412 0.7412 0.9510 0.9510 1.3820 1.3820 4.2017 4.2017 8.4507 8.4507 9.6133 9.6133 10.1761 10.1761 k = 0.3600 0.2078 0.4738 ( 5416 PWs) bands (ev): -42.3747 -42.3747 -42.2124 -42.2124 -41.9074 -41.9074 -9.3271 -9.3271 0.8049 0.8049 0.9222 0.9222 1.3625 1.3625 4.1160 4.1160 8.3833 8.3833 9.6394 9.6394 10.1372 10.1372 k = 0.3700 0.2136 0.4738 ( 5416 PWs) bands (ev): -42.3715 -42.3715 -42.2155 -42.2155 -41.9074 -41.9074 -9.3257 -9.3257 0.8684 0.8684 0.8953 0.8953 1.3441 1.3441 4.0310 4.0310 8.3211 8.3211 9.6641 9.6641 10.1008 10.1008 k = 0.3800 0.2194 0.4738 ( 5408 PWs) bands (ev): -42.3683 -42.3683 -42.2187 -42.2187 -41.9074 -41.9074 -9.3244 -9.3244 0.8694 0.8694 0.9324 0.9324 1.3270 1.3270 3.9472 3.9472 8.2640 8.2640 9.6875 9.6875 10.0672 10.0672 k = 0.3900 0.2252 0.4738 ( 5412 PWs) bands (ev): -42.3652 -42.3652 -42.2217 -42.2217 -41.9073 -41.9073 -9.3232 -9.3232 0.8461 0.8461 0.9952 0.9952 1.3110 1.3110 3.8651 3.8651 8.2119 8.2119 9.7093 9.7093 10.0361 10.0361 k = 0.4000 0.2309 0.4738 ( 5410 PWs) bands (ev): -42.3623 -42.3623 -42.2246 -42.2246 -41.9073 -41.9073 -9.3221 -9.3221 0.8246 0.8246 1.0568 1.0568 1.2963 1.2963 3.7853 3.7853 8.1646 8.1646 9.7296 9.7296 10.0077 10.0077 k = 0.4100 0.2367 0.4738 ( 5410 PWs) bands (ev): -42.3594 -42.3594 -42.2274 -42.2274 -41.9073 -41.9073 -9.3211 -9.3211 0.8050 0.8050 1.1168 1.1168 1.2829 1.2829 3.7085 3.7085 8.1222 8.1222 9.7483 9.7483 9.9820 9.9820 k = 0.4200 0.2425 0.4738 ( 5406 PWs) bands (ev): -42.3567 -42.3567 -42.2301 -42.2301 -41.9073 -41.9073 -9.3202 -9.3202 0.7873 0.7873 1.1743 1.1743 1.2709 1.2709 3.6356 3.6356 8.0844 8.0844 9.7652 9.7652 9.9589 9.9589 k = 0.4300 0.2483 0.4738 ( 5410 PWs) bands (ev): -42.3543 -42.3543 -42.2325 -42.2325 -41.9072 -41.9072 -9.3193 -9.3193 0.7717 0.7717 1.2285 1.2285 1.2605 1.2605 3.5673 3.5673 8.0513 8.0513 9.7803 9.7803 9.9386 9.9386 k = 0.4400 0.2540 0.4738 ( 5402 PWs) bands (ev): -42.3520 -42.3520 -42.2348 -42.2348 -41.9072 -41.9072 -9.3186 -9.3186 0.7581 0.7581 1.2502 1.2502 1.2798 1.2798 3.5047 3.5047 8.0228 8.0228 9.7936 9.7936 9.9209 9.9209 k = 0.4500 0.2598 0.4738 ( 5410 PWs) bands (ev): -42.3500 -42.3500 -42.2368 -42.2368 -41.9072 -41.9072 -9.3180 -9.3180 0.7466 0.7466 1.2426 1.2426 1.3249 1.3249 3.4488 3.4488 7.9988 7.9988 9.8049 9.8049 9.9060 9.9060 k = 0.4600 0.2656 0.4738 ( 5422 PWs) bands (ev): -42.3483 -42.3483 -42.2385 -42.2385 -41.9072 -41.9072 -9.3175 -9.3175 0.7371 0.7371 1.2362 1.2362 1.3641 1.3641 3.4009 3.4009 7.9792 7.9792 9.8142 9.8142 9.8937 9.8937 k = 0.4700 0.2714 0.4738 ( 5426 PWs) bands (ev): -42.3469 -42.3469 -42.2398 -42.2398 -41.9072 -41.9072 -9.3171 -9.3171 0.7297 0.7297 1.2311 1.2311 1.3961 1.3961 3.3620 3.3620 7.9641 7.9641 9.8215 9.8215 9.8842 9.8842 k = 0.4800 0.2771 0.4738 ( 5428 PWs) bands (ev): -42.3459 -42.3459 -42.2408 -42.2408 -41.9072 -41.9072 -9.3168 -9.3168 0.7244 0.7244 1.2275 1.2275 1.4199 1.4199 3.3334 3.3334 7.9532 7.9532 9.8268 9.8268 9.8774 9.8774 k = 0.4900 0.2829 0.4738 ( 5428 PWs) bands (ev): -42.3453 -42.3453 -42.2414 -42.2414 -41.9072 -41.9072 -9.3167 -9.3167 0.7213 0.7213 1.2253 1.2253 1.4345 1.4345 3.3157 3.3157 7.9468 7.9468 9.8300 9.8300 9.8733 9.8733 k = 0.5000 0.2887 0.4738 ( 5432 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3166 -9.3166 0.7202 0.7202 1.2246 1.2246 1.4395 1.4395 3.3098 3.3098 7.9446 7.9446 9.8310 9.8310 9.8719 9.8719 k = 0.5000 0.2887 0.4738 ( 5432 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3166 -9.3166 0.7202 0.7202 1.2246 1.2246 1.4395 1.4395 3.3098 3.3098 7.9446 7.9446 9.8310 9.8310 9.8719 9.8719 k = 0.4943 0.2986 0.4738 ( 5424 PWs) bands (ev): -42.3450 -42.3450 -42.2417 -42.2417 -41.9072 -41.9072 -9.3166 -9.3166 0.7203 0.7203 1.2238 1.2238 1.4401 1.4401 3.3113 3.3113 7.9283 7.9283 9.8336 9.8336 9.8885 9.8885 k = 0.4885 0.3086 0.4738 ( 5424 PWs) bands (ev): -42.3448 -42.3448 -42.2419 -42.2419 -41.9072 -41.9072 -9.3166 -9.3166 0.7206 0.7206 1.2215 1.2215 1.4419 1.4419 3.3156 3.3156 7.8812 7.8812 9.8415 9.8415 9.9365 9.9365 k = 0.4828 0.3185 0.4738 ( 5434 PWs) bands (ev): -42.3445 -42.3445 -42.2422 -42.2422 -41.9072 -41.9072 -9.3165 -9.3165 0.7212 0.7212 1.2176 1.2176 1.4449 1.4449 3.3229 3.3229 7.8074 7.8074 9.8546 9.8546 10.0116 10.0116 k = 0.4770 0.3285 0.4738 ( 5426 PWs) bands (ev): -42.3440 -42.3440 -42.2427 -42.2427 -41.9072 -41.9072 -9.3164 -9.3164 0.7220 0.7220 1.2122 1.2122 1.4490 1.4490 3.3330 3.3330 7.7123 7.7123 9.8728 9.8728 10.1084 10.1084 k = 0.4713 0.3384 0.4738 ( 5418 PWs) bands (ev): -42.3434 -42.3434 -42.2433 -42.2433 -41.9072 -41.9072 -9.3163 -9.3163 0.7230 0.7230 1.2054 1.2054 1.4543 1.4543 3.3461 3.3461 7.6010 7.6010 9.8960 9.8960 10.2214 10.2214 k = 0.4655 0.3484 0.4738 ( 5418 PWs) bands (ev): -42.3427 -42.3427 -42.2440 -42.2440 -41.9072 -41.9072 -9.3162 -9.3162 0.7242 0.7242 1.1972 1.1972 1.4608 1.4608 3.3621 3.3621 7.4780 7.4780 9.9242 9.9242 10.3462 10.3462 k = 0.4598 0.3584 0.4738 ( 5426 PWs) bands (ev): -42.3418 -42.3418 -42.2449 -42.2449 -41.9072 -41.9072 -9.3160 -9.3160 0.7257 0.7257 1.1876 1.1876 1.4683 1.4683 3.3810 3.3810 7.3465 7.3465 9.9572 9.9572 10.4791 10.4791 k = 0.4540 0.3683 0.4738 ( 5430 PWs) bands (ev): -42.3408 -42.3408 -42.2459 -42.2459 -41.9072 -41.9072 -9.3158 -9.3158 0.7275 0.7275 1.1768 1.1768 1.4769 1.4769 3.4027 3.4027 7.2091 7.2091 9.9948 9.9948 10.6172 10.6172 k = 0.4483 0.3783 0.4738 ( 5426 PWs) bands (ev): -42.3397 -42.3397 -42.2470 -42.2470 -41.9072 -41.9072 -9.3156 -9.3156 0.7295 0.7295 1.1648 1.1648 1.4866 1.4866 3.4274 3.4274 7.0678 7.0678 10.0369 10.0369 10.7581 10.7581 k = 0.4425 0.3882 0.4738 ( 5430 PWs) bands (ev): -42.3384 -42.3384 -42.2483 -42.2483 -41.9071 -41.9071 -9.3154 -9.3154 0.7318 0.7318 1.1518 1.1518 1.4972 1.4972 3.4550 3.4550 6.9241 6.9241 10.0832 10.0832 10.9000 10.9000 k = 0.4368 0.3982 0.4738 ( 5430 PWs) bands (ev): -42.3370 -42.3370 -42.2496 -42.2496 -41.9071 -41.9071 -9.3152 -9.3152 0.7344 0.7344 1.1378 1.1378 1.5088 1.5088 3.4855 3.4855 6.7789 6.7789 10.1335 10.1335 11.0412 11.0412 k = 0.4310 0.4081 0.4738 ( 5424 PWs) bands (ev): -42.3355 -42.3355 -42.2511 -42.2511 -41.9071 -41.9071 -9.3149 -9.3149 0.7373 0.7373 1.1229 1.1229 1.5212 1.5212 3.5189 3.5189 6.6333 6.6333 10.1875 10.1875 11.1804 11.1804 k = 0.4253 0.4181 0.4738 ( 5424 PWs) bands (ev): -42.3339 -42.3339 -42.2528 -42.2528 -41.9071 -41.9071 -9.3147 -9.3147 0.7405 0.7405 1.1072 1.1072 1.5344 1.5344 3.5552 3.5552 6.4878 6.4878 10.2450 10.2450 11.3161 11.3161 k = 0.4195 0.4280 0.4738 ( 5424 PWs) bands (ev): -42.3321 -42.3321 -42.2545 -42.2545 -41.9071 -41.9071 -9.3144 -9.3144 0.7441 0.7441 1.0909 1.0909 1.5483 1.5483 3.5944 3.5944 6.3432 6.3432 10.3054 10.3054 11.4473 11.4473 k = 0.4138 0.4380 0.4738 ( 5428 PWs) bands (ev): -42.3303 -42.3303 -42.2564 -42.2564 -41.9071 -41.9071 -9.3141 -9.3141 0.7480 0.7480 1.0741 1.0741 1.5628 1.5628 3.6365 3.6365 6.1998 6.1998 10.3685 10.3685 11.5727 11.5727 k = 0.4080 0.4479 0.4738 ( 5424 PWs) bands (ev): -42.3283 -42.3283 -42.2583 -42.2583 -41.9071 -41.9071 -9.3139 -9.3139 0.7523 0.7523 1.0569 1.0569 1.5778 1.5778 3.6815 3.6815 6.0581 6.0581 10.4338 10.4338 11.6915 11.6915 k = 0.4023 0.4579 0.4738 ( 5422 PWs) bands (ev): -42.3262 -42.3262 -42.2604 -42.2604 -41.9071 -41.9071 -9.3136 -9.3136 0.7569 0.7569 1.0394 1.0394 1.5931 1.5931 3.7294 3.7294 5.9185 5.9185 10.5007 10.5007 11.8027 11.8027 k = 0.3966 0.4679 0.4738 ( 5426 PWs) bands (ev): -42.3240 -42.3240 -42.2626 -42.2626 -41.9071 -41.9071 -9.3133 -9.3133 0.7620 0.7620 1.0218 1.0218 1.6087 1.6087 3.7802 3.7802 5.7813 5.7813 10.5687 10.5687 11.9055 11.9055 k = 0.3908 0.4778 0.4738 ( 5424 PWs) bands (ev): -42.3216 -42.3216 -42.2649 -42.2649 -41.9071 -41.9071 -9.3130 -9.3130 0.7675 0.7675 1.0041 1.0041 1.6243 1.6243 3.8338 3.8338 5.6468 5.6468 10.6370 10.6370 11.9992 11.9992 k = 0.3851 0.4878 0.4738 ( 5420 PWs) bands (ev): -42.3192 -42.3192 -42.2674 -42.2674 -41.9070 -41.9070 -9.3128 -9.3128 0.7734 0.7734 0.9865 0.9865 1.6398 1.6398 3.8904 3.8904 5.5155 5.5155 10.7048 10.7048 12.0833 12.0833 k = 0.3793 0.4977 0.4738 ( 5412 PWs) bands (ev): -42.3167 -42.3167 -42.2699 -42.2699 -41.9070 -41.9070 -9.3125 -9.3125 0.7799 0.7799 0.9692 0.9692 1.6550 1.6550 3.9499 3.9499 5.3875 5.3875 10.7712 10.7712 12.1575 12.1575 k = 0.3736 0.5077 0.4738 ( 5412 PWs) bands (ev): -42.3141 -42.3141 -42.2725 -42.2725 -41.9070 -41.9070 -9.3123 -9.3123 0.7868 0.7868 0.9521 0.9521 1.6696 1.6696 4.0123 4.0123 5.2633 5.2633 10.8350 10.8350 12.2217 12.2217 k = 0.3678 0.5176 0.4738 ( 5416 PWs) bands (ev): -42.3113 -42.3113 -42.2752 -42.2752 -41.9070 -41.9070 -9.3121 -9.3121 0.7942 0.7942 0.9355 0.9355 1.6833 1.6833 4.0775 4.0775 5.1432 5.1432 10.8949 10.8949 12.2759 12.2759 k = 0.3621 0.5276 0.4738 ( 5420 PWs) bands (ev): -42.3085 -42.3085 -42.2780 -42.2780 -41.9070 -41.9070 -9.3119 -9.3119 0.8021 0.8021 0.9195 0.9195 1.6960 1.6960 4.1457 4.1457 5.0275 5.0275 10.9495 10.9495 12.3203 12.3203 k = 0.3563 0.5375 0.4738 ( 5430 PWs) bands (ev): -42.3056 -42.3056 -42.2809 -42.2809 -41.9070 -41.9070 -9.3117 -9.3117 0.8106 0.8106 0.9041 0.9041 1.7072 1.7072 4.2167 4.2167 4.9167 4.9167 10.9971 10.9971 12.3553 12.3553 k = 0.3506 0.5475 0.4738 ( 5428 PWs) bands (ev): -42.3027 -42.3027 -42.2839 -42.2839 -41.9070 -41.9070 -9.3116 -9.3116 0.8197 0.8197 0.8895 0.8895 1.7165 1.7165 4.2906 4.2906 4.8110 4.8110 11.0362 11.0362 12.3815 12.3815 k = 0.3448 0.5574 0.4738 ( 5428 PWs) bands (ev): -42.2996 -42.2996 -42.2869 -42.2869 -41.9070 -41.9070 -9.3115 -9.3115 0.8292 0.8292 0.8758 0.8758 1.7237 1.7237 4.3674 4.3674 4.7110 4.7110 11.0651 11.0651 12.3993 12.3993 k = 0.3391 0.5674 0.4738 ( 5416 PWs) bands (ev): -42.2965 -42.2965 -42.2900 -42.2900 -41.9070 -41.9070 -9.3114 -9.3114 0.8393 0.8393 0.8632 0.8632 1.7284 1.7284 4.4471 4.4471 4.6171 4.6171 11.0828 11.0828 12.4095 12.4095 k = 0.3333 0.5774 0.4738 ( 5400 PWs) bands (ev): -42.2932 -42.2932 -42.2932 -42.2932 -41.9070 -41.9070 -9.3114 -9.3114 0.8471 0.8471 0.8545 0.8545 1.7300 1.7300 4.5297 4.5297 4.5297 4.5297 11.0888 11.0888 12.4128 12.4128 k = 0.3333 0.5774 0.4738 ( 5400 PWs) bands (ev): -42.2932 -42.2932 -42.2932 -42.2932 -41.9070 -41.9070 -9.3114 -9.3114 0.8471 0.8471 0.8545 0.8545 1.7300 1.7300 4.5297 4.5297 4.5297 4.5297 11.0888 11.0888 12.4128 12.4128 k = 0.3275 0.5672 0.4738 ( 5416 PWs) bands (ev): -42.2966 -42.2966 -42.2899 -42.2899 -41.9070 -41.9070 -9.3114 -9.3114 0.8393 0.8393 0.8632 0.8632 1.7282 1.7282 4.4479 4.4479 4.6167 4.6167 11.0828 11.0828 12.4097 12.4097 k = 0.3216 0.5571 0.4738 ( 5420 PWs) bands (ev): -42.3000 -42.3000 -42.2865 -42.2865 -41.9070 -41.9070 -9.3115 -9.3115 0.8300 0.8300 0.8754 0.8754 1.7224 1.7224 4.3737 4.3737 4.7066 4.7066 11.0655 11.0655 12.4007 12.4008 k = 0.3158 0.5470 0.4738 ( 5420 PWs) bands (ev): -42.3034 -42.3034 -42.2831 -42.2831 -41.9070 -41.9070 -9.3116 -9.3116 0.8218 0.8218 0.8885 0.8885 1.7122 1.7122 4.3076 4.3076 4.7996 4.7996 11.0381 11.0381 12.3867 12.3867 k = 0.3099 0.5368 0.4738 ( 5420 PWs) bands (ev): -42.3070 -42.3070 -42.2796 -42.2796 -41.9070 -41.9070 -9.3118 -9.3118 0.8150 0.8150 0.9024 0.9024 1.6974 1.6974 4.2498 4.2498 4.8955 4.8955 11.0022 11.0022 12.3682 12.3682 k = 0.3041 0.5267 0.4738 ( 5426 PWs) bands (ev): -42.3105 -42.3105 -42.2760 -42.2760 -41.9070 -41.9070 -9.3121 -9.3121 0.8097 0.8097 0.9170 0.9170 1.6776 1.6776 4.2006 4.2006 4.9943 4.9943 10.9592 10.9592 12.3459 12.3459 k = 0.2982 0.5166 0.4738 ( 5426 PWs) bands (ev): -42.3142 -42.3142 -42.2724 -42.2724 -41.9070 -41.9070 -9.3124 -9.3124 0.8059 0.8059 0.9325 0.9325 1.6527 1.6527 4.1602 4.1602 5.0962 5.0962 10.9107 10.9107 12.3202 12.3202 k = 0.2924 0.5064 0.4738 ( 5422 PWs) bands (ev): -42.3178 -42.3178 -42.2687 -42.2687 -41.9070 -41.9070 -9.3128 -9.3128 0.8036 0.8036 0.9487 0.9487 1.6226 1.6226 4.1286 4.1286 5.2009 5.2009 10.8577 10.8577 12.2918 12.2918 k = 0.2865 0.4963 0.4738 ( 5422 PWs) bands (ev): -42.3215 -42.3215 -42.2650 -42.2650 -41.9071 -41.9071 -9.3132 -9.3132 0.8031 0.8031 0.9657 0.9657 1.5875 1.5875 4.1056 4.1056 5.3087 5.3087 10.8014 10.8014 12.2611 12.2611 k = 0.2807 0.4862 0.4738 ( 5430 PWs) bands (ev): -42.3253 -42.3253 -42.2613 -42.2613 -41.9071 -41.9071 -9.3137 -9.3137 0.8042 0.8042 0.9834 0.9834 1.5475 1.5475 4.0911 4.0911 5.4194 5.4194 10.7425 10.7425 12.2285 12.2285 k = 0.2749 0.4761 0.4738 ( 5426 PWs) bands (ev): -42.3290 -42.3290 -42.2576 -42.2576 -41.9071 -41.9071 -9.3143 -9.3143 0.8071 0.8071 1.0020 1.0020 1.5030 1.5030 4.0847 4.0847 5.5330 5.5330 10.6818 10.6818 12.1945 12.1945 k = 0.2690 0.4659 0.4738 ( 5422 PWs) bands (ev): -42.3328 -42.3328 -42.2538 -42.2538 -41.9071 -41.9071 -9.3150 -9.3150 0.8118 0.8118 1.0214 1.0214 1.4543 1.4543 4.0860 4.0860 5.6496 5.6496 10.6198 10.6198 12.1594 12.1594 k = 0.2632 0.4558 0.4738 ( 5410 PWs) bands (ev): -42.3366 -42.3366 -42.2500 -42.2500 -41.9071 -41.9071 -9.3158 -9.3158 0.8183 0.8183 1.0416 1.0416 1.4019 1.4019 4.0946 4.0946 5.7691 5.7691 10.5569 10.5569 12.1237 12.1237 k = 0.2573 0.4457 0.4738 ( 5410 PWs) bands (ev): -42.3404 -42.3404 -42.2463 -42.2463 -41.9071 -41.9071 -9.3166 -9.3166 0.8267 0.8267 1.0626 1.0626 1.3462 1.3462 4.1098 4.1098 5.8916 5.8916 10.4935 10.4935 12.0875 12.0875 k = 0.2515 0.4355 0.4738 ( 5418 PWs) bands (ev): -42.3442 -42.3442 -42.2425 -42.2425 -41.9072 -41.9072 -9.3175 -9.3175 0.8369 0.8369 1.0843 1.0843 1.2878 1.2878 4.1312 4.1312 6.0170 6.0170 10.4300 10.4300 12.0512 12.0512 k = 0.2456 0.4254 0.4738 ( 5418 PWs) bands (ev): -42.3481 -42.3481 -42.2387 -42.2387 -41.9072 -41.9072 -9.3185 -9.3185 0.8490 0.8490 1.1069 1.1069 1.2271 1.2271 4.1582 4.1582 6.1452 6.1452 10.3665 10.3665 12.0151 12.0151 k = 0.2398 0.4153 0.4738 ( 5406 PWs) bands (ev): -42.3519 -42.3519 -42.2349 -42.2349 -41.9072 -41.9072 -9.3195 -9.3195 0.8630 0.8630 1.1300 1.1300 1.1648 1.1648 4.1903 4.1903 6.2764 6.2764 10.3032 10.3032 11.9794 11.9794 k = 0.2339 0.4052 0.4738 ( 5410 PWs) bands (ev): -42.3557 -42.3557 -42.2311 -42.2311 -41.9073 -41.9073 -9.3207 -9.3207 0.8789 0.8789 1.1003 1.1003 1.1547 1.1547 4.2270 4.2270 6.4105 6.4105 10.2403 10.2403 11.9444 11.9444 k = 0.2281 0.3950 0.4738 ( 5410 PWs) bands (ev): -42.3595 -42.3595 -42.2273 -42.2273 -41.9073 -41.9073 -9.3219 -9.3219 0.8967 0.8967 1.0355 1.0355 1.1795 1.1795 4.2678 4.2678 6.5474 6.5474 10.1779 10.1779 11.9103 11.9103 k = 0.2222 0.3849 0.4738 ( 5410 PWs) bands (ev): -42.3633 -42.3633 -42.2236 -42.2236 -41.9073 -41.9073 -9.3232 -9.3232 0.9163 0.9163 0.9701 0.9701 1.2051 1.2051 4.3123 4.3123 6.6873 6.6873 10.1161 10.1161 11.8773 11.8773 k = 0.2164 0.3748 0.4738 ( 5406 PWs) bands (ev): -42.3671 -42.3671 -42.2199 -42.2199 -41.9074 -41.9074 -9.3246 -9.3246 0.9037 0.9037 0.9383 0.9383 1.2315 1.2315 4.3601 4.3601 6.8299 6.8299 10.0551 10.0551 11.8456 11.8456 k = 0.2105 0.3646 0.4738 ( 5414 PWs) bands (ev): -42.3708 -42.3708 -42.2162 -42.2162 -41.9074 -41.9074 -9.3260 -9.3260 0.8381 0.8381 0.9615 0.9615 1.2585 1.2585 4.4107 4.4107 6.9755 6.9755 9.9948 9.9948 11.8155 11.8155 k = 0.2047 0.3545 0.4738 ( 5406 PWs) bands (ev): -42.3745 -42.3745 -42.2125 -42.2125 -41.9074 -41.9074 -9.3275 -9.3275 0.7726 0.7726 0.9867 0.9867 1.2862 1.2862 4.4638 4.4638 7.1238 7.1238 9.9354 9.9354 11.7871 11.7871 k = 0.1988 0.3444 0.4738 ( 5410 PWs) bands (ev): -42.3782 -42.3782 -42.2089 -42.2089 -41.9075 -41.9075 -9.3291 -9.3291 0.7075 0.7075 1.0137 1.0137 1.3145 1.3145 4.5191 4.5191 7.2749 7.2749 9.8769 9.8769 11.7604 11.7604 k = 0.1930 0.3343 0.4738 ( 5406 PWs) bands (ev): -42.3818 -42.3818 -42.2053 -42.2053 -41.9075 -41.9075 -9.3307 -9.3307 0.6432 0.6432 1.0425 1.0425 1.3435 1.3435 4.5763 4.5763 7.4288 7.4288 9.8193 9.8193 11.7151 11.7151 k = 0.1871 0.3241 0.4738 ( 5412 PWs) bands (ev): -42.3854 -42.3854 -42.2018 -42.2018 -41.9076 -41.9076 -9.3324 -9.3324 0.5797 0.5797 1.0729 1.0729 1.3729 1.3729 4.6350 4.6350 7.5855 7.5855 9.7626 9.7626 11.6555 11.6555 k = 0.1813 0.3140 0.4738 ( 5420 PWs) bands (ev): -42.3889 -42.3889 -42.1984 -42.1984 -41.9076 -41.9076 -9.3341 -9.3341 0.5172 0.5172 1.1049 1.1049 1.4029 1.4029 4.6951 4.6951 7.7449 7.7449 9.7069 9.7069 11.5943 11.5943 k = 0.1754 0.3039 0.4738 ( 5416 PWs) bands (ev): -42.3924 -42.3924 -42.1949 -42.1949 -41.9077 -41.9077 -9.3359 -9.3359 0.4560 0.4560 1.1385 1.1385 1.4333 1.4333 4.7561 4.7561 7.9070 7.9070 9.6523 9.6523 11.5316 11.5316 k = 0.1696 0.2937 0.4738 ( 5416 PWs) bands (ev): -42.3958 -42.3958 -42.1916 -42.1916 -41.9077 -41.9077 -9.3377 -9.3377 0.3960 0.3960 1.1736 1.1736 1.4641 1.4641 4.8179 4.8179 8.0717 8.0717 9.5986 9.5986 11.4677 11.4677 k = 0.1637 0.2836 0.4738 ( 5404 PWs) bands (ev): -42.3991 -42.3991 -42.1883 -42.1883 -41.9077 -41.9077 -9.3395 -9.3395 0.3375 0.3375 1.2100 1.2100 1.4952 1.4952 4.8802 4.8802 8.2390 8.2390 9.5459 9.5459 11.4028 11.4028 k = 0.1579 0.2735 0.4738 ( 5400 PWs) bands (ev): -42.4024 -42.4024 -42.1851 -42.1851 -41.9078 -41.9078 -9.3414 -9.3414 0.2805 0.2805 1.2478 1.2478 1.5265 1.5265 4.9427 4.9427 8.4089 8.4089 9.4943 9.4943 11.3371 11.3371 k = 0.1520 0.2634 0.4738 ( 5400 PWs) bands (ev): -42.4056 -42.4056 -42.1820 -42.1820 -41.9078 -41.9078 -9.3433 -9.3433 0.2251 0.2251 1.2867 1.2867 1.5581 1.5581 5.0052 5.0052 8.5812 8.5812 9.4436 9.4436 11.2706 11.2706 k = 0.1462 0.2532 0.4738 ( 5400 PWs) bands (ev): -42.4087 -42.4087 -42.1789 -42.1789 -41.9079 -41.9079 -9.3452 -9.3452 0.1714 0.1714 1.3267 1.3267 1.5897 1.5897 5.0676 5.0676 8.7560 8.7560 9.3940 9.3940 11.2038 11.2038 k = 0.1404 0.2431 0.4738 ( 5400 PWs) bands (ev): -42.4117 -42.4117 -42.1759 -42.1759 -41.9079 -41.9079 -9.3471 -9.3471 0.1194 0.1194 1.3676 1.3676 1.6214 1.6214 5.1295 5.1295 8.9330 8.9330 9.3453 9.3453 11.1368 11.1368 k = 0.1345 0.2330 0.4738 ( 5396 PWs) bands (ev): -42.4146 -42.4146 -42.1731 -42.1731 -41.9080 -41.9080 -9.3490 -9.3490 0.0692 0.0692 1.4092 1.4092 1.6530 1.6530 5.1907 5.1907 9.1123 9.1123 9.2977 9.2977 11.0699 11.0699 k = 0.1287 0.2228 0.4738 ( 5392 PWs) bands (ev): -42.4174 -42.4174 -42.1703 -42.1703 -41.9080 -41.9080 -9.3509 -9.3509 0.0209 0.0209 1.4516 1.4516 1.6844 1.6844 5.2510 5.2510 9.2509 9.2509 9.2937 9.2937 11.0032 11.0032 k = 0.1228 0.2127 0.4738 ( 5392 PWs) bands (ev): -42.4202 -42.4202 -42.1676 -42.1676 -41.9080 -41.9080 -9.3528 -9.3528 -0.0255 -0.0255 1.4944 1.4944 1.7156 1.7156 5.3103 5.3103 9.2052 9.2052 9.4770 9.4770 10.9371 10.9371 k = 0.1170 0.2026 0.4738 ( 5396 PWs) bands (ev): -42.4228 -42.4228 -42.1650 -42.1650 -41.9081 -41.9081 -9.3546 -9.3546 -0.0700 -0.0700 1.5374 1.5374 1.7464 1.7464 5.3682 5.3682 9.1604 9.1604 9.6620 9.6620 10.8719 10.8719 k = 0.1111 0.1925 0.4738 ( 5392 PWs) bands (ev): -42.4254 -42.4254 -42.1625 -42.1625 -41.9081 -41.9081 -9.3565 -9.3565 -0.1125 -0.1125 1.5806 1.5806 1.7767 1.7767 5.4246 5.4246 9.1166 9.1166 9.8484 9.8484 10.8076 10.8076 k = 0.1053 0.1823 0.4738 ( 5400 PWs) bands (ev): -42.4278 -42.4278 -42.1602 -42.1602 -41.9082 -41.9082 -9.3582 -9.3582 -0.1529 -0.1529 1.6237 1.6237 1.8065 1.8065 5.4793 5.4793 9.0737 9.0737 10.0361 10.0361 10.7447 10.7447 k = 0.0994 0.1722 0.4738 ( 5400 PWs) bands (ev): -42.4301 -42.4301 -42.1579 -42.1579 -41.9082 -41.9082 -9.3600 -9.3600 -0.1913 -0.1913 1.6665 1.6665 1.8356 1.8356 5.5321 5.5321 9.0319 9.0319 10.2246 10.2246 10.6834 10.6834 k = 0.0936 0.1621 0.4738 ( 5404 PWs) bands (ev): -42.4323 -42.4323 -42.1558 -42.1558 -41.9083 -41.9083 -9.3617 -9.3617 -0.2277 -0.2277 1.7088 1.7088 1.8639 1.8639 5.5829 5.5829 8.9911 8.9911 10.4133 10.4133 10.6239 10.6239 k = 0.0877 0.1519 0.4738 ( 5406 PWs) bands (ev): -42.4344 -42.4344 -42.1537 -42.1537 -41.9083 -41.9083 -9.3633 -9.3633 -0.2619 -0.2619 1.7503 1.7503 1.8913 1.8913 5.6314 5.6314 8.9514 8.9514 10.5665 10.5665 10.6017 10.6017 k = 0.0819 0.1418 0.4738 ( 5406 PWs) bands (ev): -42.4364 -42.4364 -42.1518 -42.1518 -41.9083 -41.9083 -9.3648 -9.3648 -0.2940 -0.2940 1.7908 1.7908 1.9176 1.9176 5.6775 5.6775 8.9129 8.9129 10.5115 10.5115 10.7153 10.7153 k = 0.0760 0.1317 0.4738 ( 5410 PWs) bands (ev): -42.4382 -42.4382 -42.1500 -42.1500 -41.9084 -41.9084 -9.3663 -9.3663 -0.3239 -0.3239 1.8300 1.8300 1.9428 1.9428 5.7210 5.7210 8.8757 8.8757 10.4590 10.4590 10.6326 10.6326 k = 0.0702 0.1215 0.4738 ( 5418 PWs) bands (ev): -42.4399 -42.4399 -42.1483 -42.1483 -41.9084 -41.9084 -9.3677 -9.3677 -0.3517 -0.3517 1.8678 1.8678 1.9667 1.9667 5.7618 5.7618 8.8399 8.8399 10.4094 10.4094 10.5554 10.5554 k = 0.0643 0.1114 0.4738 ( 5418 PWs) bands (ev): -42.4415 -42.4415 -42.1468 -42.1468 -41.9084 -41.9084 -9.3690 -9.3690 -0.3774 -0.3774 1.9037 1.9037 1.9892 1.9892 5.7998 5.7998 8.8057 8.8057 10.3628 10.3628 10.4837 10.4837 k = 0.0585 0.1013 0.4738 ( 5422 PWs) bands (ev): -42.4430 -42.4430 -42.1454 -42.1454 -41.9085 -41.9085 -9.3702 -9.3702 -0.4008 -0.4008 1.9376 1.9376 2.0102 2.0102 5.8348 5.8348 8.7733 8.7733 10.3194 10.3194 10.4179 10.4179 k = 0.0526 0.0912 0.4738 ( 5422 PWs) bands (ev): -42.4443 -42.4443 -42.1441 -42.1441 -41.9085 -41.9085 -9.3713 -9.3713 -0.4220 -0.4220 1.9693 1.9693 2.0296 2.0296 5.8668 5.8668 8.7429 8.7429 10.2795 10.2795 10.3581 10.3581 k = 0.0468 0.0810 0.4738 ( 5410 PWs) bands (ev): -42.4455 -42.4455 -42.1429 -42.1429 -41.9085 -41.9085 -9.3723 -9.3723 -0.4411 -0.4411 1.9983 1.9983 2.0474 2.0474 5.8957 5.8957 8.7148 8.7148 10.2433 10.2433 10.3044 10.3044 k = 0.0409 0.0709 0.4738 ( 5410 PWs) bands (ev): -42.4465 -42.4465 -42.1419 -42.1419 -41.9085 -41.9085 -9.3733 -9.3733 -0.4579 -0.4579 2.0246 2.0246 2.0633 2.0633 5.9214 5.9214 8.6891 8.6891 10.2109 10.2109 10.2570 10.2570 k = 0.0351 0.0608 0.4738 ( 5414 PWs) bands (ev): -42.4474 -42.4474 -42.1410 -42.1410 -41.9086 -41.9086 -9.3740 -9.3740 -0.4725 -0.4725 2.0477 2.0477 2.0774 2.0774 5.9437 5.9437 8.6662 8.6662 10.1825 10.1825 10.2159 10.2159 k = 0.0292 0.0506 0.4738 ( 5412 PWs) bands (ev): -42.4482 -42.4482 -42.1402 -42.1402 -41.9086 -41.9086 -9.3747 -9.3747 -0.4848 -0.4848 2.0676 2.0676 2.0897 2.0897 5.9627 5.9627 8.6464 8.6464 10.1582 10.1582 10.1811 10.1811 k = 0.0234 0.0405 0.4738 ( 5404 PWs) bands (ev): -42.4488 -42.4488 -42.1396 -42.1396 -41.9086 -41.9086 -9.3753 -9.3753 -0.4949 -0.4949 2.0838 2.0838 2.1000 2.1000 5.9783 5.9783 8.6297 8.6297 10.1381 10.1381 10.1526 10.1526 k = 0.0175 0.0304 0.4738 ( 5396 PWs) bands (ev): -42.4493 -42.4493 -42.1391 -42.1391 -41.9086 -41.9086 -9.3757 -9.3757 -0.5028 -0.5028 2.0962 2.0962 2.1086 2.1086 5.9905 5.9905 8.6166 8.6166 10.1224 10.1224 10.1305 10.1305 k = 0.0117 0.0203 0.4738 ( 5392 PWs) bands (ev): -42.4497 -42.4497 -42.1388 -42.1388 -41.9086 -41.9086 -9.3760 -9.3760 -0.5084 -0.5084 2.1046 2.1046 2.1152 2.1152 5.9993 5.9993 8.6070 8.6070 10.1112 10.1112 10.1148 10.1148 k = 0.0058 0.0101 0.4738 ( 5388 PWs) bands (ev): -42.4499 -42.4499 -42.1386 -42.1386 -41.9086 -41.9086 -9.3762 -9.3762 -0.5118 -0.5118 2.1094 2.1094 2.1196 2.1196 6.0045 6.0045 8.6012 8.6012 10.1043 10.1043 10.1053 10.1053 k = 0.0000 0.0000 0.4738 ( 5376 PWs) bands (ev): -42.4499 -42.4499 -42.1385 -42.1385 -41.9086 -41.9086 -9.3763 -9.3763 -0.5129 -0.5129 2.1109 2.1109 2.1211 2.1211 6.0062 6.0062 8.5993 8.5993 10.1019 10.1019 10.1024 10.1024 k = 0.5000 0.2887 0.4738 ( 5432 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3166 -9.3166 0.7202 0.7202 1.2246 1.2246 1.4395 1.4395 3.3098 3.3098 7.9446 7.9446 9.8310 9.8310 9.8719 9.8719 k = 0.5000 0.2887 0.4622 ( 5420 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3165 -9.3165 0.7180 0.7180 1.2241 1.2241 1.4394 1.4394 3.3141 3.3141 7.9407 7.9407 9.8358 9.8358 9.8741 9.8741 k = 0.5000 0.2887 0.4506 ( 5420 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3160 -9.3160 0.7114 0.7114 1.2227 1.2227 1.4392 1.4392 3.3270 3.3270 7.9291 7.9291 9.8502 9.8502 9.8805 9.8805 k = 0.5000 0.2887 0.4391 ( 5406 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3153 -9.3153 0.7007 0.7007 1.2203 1.2203 1.4388 1.4388 3.3483 3.3483 7.9101 7.9101 9.8737 9.8737 9.8911 9.8911 k = 0.5000 0.2887 0.4275 ( 5402 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3142 -9.3142 0.6859 0.6859 1.2170 1.2170 1.4383 1.4383 3.3778 3.3778 7.8844 7.8844 9.9059 9.9059 9.9060 9.9060 k = 0.5000 0.2887 0.4160 ( 5400 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3129 -9.3129 0.6675 0.6675 1.2128 1.2128 1.4377 1.4377 3.4152 3.4152 7.8525 7.8525 9.9249 9.9249 9.9461 9.9461 k = 0.5000 0.2887 0.4044 ( 5408 PWs) bands (ev): -42.3451 -42.3451 -42.2416 -42.2416 -41.9072 -41.9072 -9.3113 -9.3113 0.6457 0.6457 1.2078 1.2078 1.4369 1.4369 3.4600 3.4600 7.8153 7.8153 9.9479 9.9479 9.9937 9.9937 k = 0.5000 0.2887 0.3929 ( 5408 PWs) bands (ev): -42.3451 -42.3451 -42.2417 -42.2417 -41.9072 -41.9072 -9.3094 -9.3094 0.6210 0.6210 1.2019 1.2019 1.4360 1.4360 3.5120 3.5120 7.7735 7.7735 9.9748 9.9748 10.0479 10.0479 k = 0.5000 0.2887 0.3813 ( 5410 PWs) bands (ev): -42.3451 -42.3451 -42.2417 -42.2417 -41.9072 -41.9072 -9.3072 -9.3072 0.5938 0.5938 1.1953 1.1953 1.4349 1.4349 3.5707 3.5707 7.7278 7.7278 10.0054 10.0054 10.1080 10.1080 k = 0.5000 0.2887 0.3698 ( 5400 PWs) bands (ev): -42.3451 -42.3451 -42.2417 -42.2417 -41.9072 -41.9072 -9.3048 -9.3048 0.5644 0.5644 1.1879 1.1879 1.4338 1.4338 3.6356 3.6356 7.6789 7.6789 10.0397 10.0397 10.1734 10.1734 k = 0.5000 0.2887 0.3582 ( 5396 PWs) bands (ev): -42.3451 -42.3451 -42.2417 -42.2417 -41.9072 -41.9072 -9.3022 -9.3022 0.5332 0.5332 1.1798 1.1798 1.4325 1.4325 3.7065 3.7065 7.6275 7.6275 10.0774 10.0774 10.2436 10.2436 k = 0.5000 0.2887 0.3467 ( 5400 PWs) bands (ev): -42.3452 -42.3452 -42.2417 -42.2417 -41.9072 -41.9072 -9.2993 -9.2993 0.5006 0.5006 1.1711 1.1711 1.4311 1.4311 3.7827 3.7827 7.5742 7.5742 10.1183 10.1183 10.3181 10.3181 k = 0.5000 0.2887 0.3351 ( 5384 PWs) bands (ev): -42.3452 -42.3452 -42.2417 -42.2417 -41.9072 -41.9072 -9.2963 -9.2963 0.4671 0.4671 1.1618 1.1618 1.4296 1.4296 3.8641 3.8641 7.5194 7.5194 10.1623 10.1623 10.3964 10.3964 k = 0.5000 0.2887 0.3235 ( 5402 PWs) bands (ev): -42.3452 -42.3452 -42.2418 -42.2418 -41.9073 -41.9073 -9.2930 -9.2930 0.4327 0.4327 1.1520 1.1520 1.4281 1.4281 3.9501 3.9501 7.4637 7.4637 10.2090 10.2090 10.4782 10.4782 k = 0.5000 0.2887 0.3120 ( 5402 PWs) bands (ev): -42.3452 -42.3452 -42.2418 -42.2418 -41.9073 -41.9073 -9.2896 -9.2896 0.3980 0.3980 1.1418 1.1418 1.4264 1.4264 4.0405 4.0405 7.4073 7.4073 10.2582 10.2582 10.5632 10.5632 k = 0.5000 0.2887 0.3004 ( 5398 PWs) bands (ev): -42.3452 -42.3452 -42.2418 -42.2418 -41.9073 -41.9073 -9.2860 -9.2860 0.3631 0.3631 1.1312 1.1312 1.4247 1.4247 4.1350 4.1350 7.3508 7.3508 10.3097 10.3097 10.6511 10.6511 k = 0.5000 0.2887 0.2889 ( 5398 PWs) bands (ev): -42.3452 -42.3452 -42.2418 -42.2418 -41.9073 -41.9073 -9.2823 -9.2823 0.3282 0.3282 1.1202 1.1202 1.4230 1.4230 4.2333 4.2333 7.2943 7.2943 10.3630 10.3630 10.7417 10.7417 k = 0.5000 0.2887 0.2773 ( 5400 PWs) bands (ev): -42.3452 -42.3452 -42.2418 -42.2418 -41.9073 -41.9073 -9.2785 -9.2785 0.2937 0.2937 1.1091 1.1091 1.4212 1.4212 4.3350 4.3350 7.2383 7.2383 10.4180 10.4180 10.8348 10.8348 k = 0.5000 0.2887 0.2658 ( 5408 PWs) bands (ev): -42.3453 -42.3453 -42.2419 -42.2419 -41.9073 -41.9073 -9.2746 -9.2746 0.2595 0.2595 1.0978 1.0978 1.4193 1.4193 4.4400 4.4400 7.1829 7.1829 10.4741 10.4741 10.9302 10.9302 k = 0.5000 0.2887 0.2542 ( 5404 PWs) bands (ev): -42.3453 -42.3453 -42.2419 -42.2419 -41.9073 -41.9073 -9.2707 -9.2707 0.2261 0.2261 1.0864 1.0864 1.4174 1.4174 4.5480 4.5480 7.1283 7.1283 10.5312 10.5312 11.0278 11.0278 k = 0.5000 0.2887 0.2427 ( 5402 PWs) bands (ev): -42.3453 -42.3453 -42.2419 -42.2419 -41.9074 -41.9074 -9.2667 -9.2667 0.1934 0.1934 1.0749 1.0749 1.4156 1.4156 4.6586 4.6586 7.0749 7.0749 10.5888 10.5888 11.1274 11.1274 k = 0.5000 0.2887 0.2311 ( 5404 PWs) bands (ev): -42.3453 -42.3453 -42.2419 -42.2419 -41.9074 -41.9074 -9.2627 -9.2627 0.1616 0.1616 1.0635 1.0635 1.4137 1.4137 4.7717 4.7717 7.0228 7.0228 10.6465 10.6465 11.2289 11.2289 k = 0.5000 0.2887 0.2195 ( 5410 PWs) bands (ev): -42.3453 -42.3453 -42.2420 -42.2420 -41.9074 -41.9074 -9.2587 -9.2587 0.1308 0.1308 1.0522 1.0522 1.4118 1.4118 4.8871 4.8871 6.9722 6.9722 10.7040 10.7040 11.1545 11.1545 k = 0.5000 0.2887 0.2080 ( 5410 PWs) bands (ev): -42.3453 -42.3453 -42.2420 -42.2420 -41.9074 -41.9074 -9.2547 -9.2547 0.1011 0.1011 1.0411 1.0411 1.4099 1.4099 5.0044 5.0044 6.9232 6.9232 10.7608 10.7608 11.0270 11.0270 k = 0.5000 0.2887 0.1964 ( 5418 PWs) bands (ev): -42.3453 -42.3453 -42.2420 -42.2420 -41.9074 -41.9074 -9.2508 -9.2508 0.0727 0.0727 1.0302 1.0302 1.4081 1.4081 5.1233 5.1233 6.8760 6.8760 10.8165 10.8165 10.8969 10.8969 k = 0.5000 0.2887 0.1849 ( 5416 PWs) bands (ev): -42.3454 -42.3454 -42.2420 -42.2420 -41.9074 -41.9074 -9.2469 -9.2469 0.0455 0.0455 1.0196 1.0196 1.4063 1.4063 5.2436 5.2436 6.8308 6.8308 10.7644 10.7644 10.8710 10.8710 k = 0.5000 0.2887 0.1733 ( 5406 PWs) bands (ev): -42.3454 -42.3454 -42.2420 -42.2420 -41.9074 -41.9074 -9.2432 -9.2432 0.0198 0.0198 1.0093 1.0093 1.4046 1.4046 5.3649 5.3649 6.7877 6.7877 10.6303 10.6303 10.9235 10.9235 k = 0.5000 0.2887 0.1618 ( 5412 PWs) bands (ev): -42.3454 -42.3454 -42.2421 -42.2421 -41.9075 -41.9075 -9.2396 -9.2396 -0.0046 -0.0046 0.9994 0.9994 1.4029 1.4029 5.4869 5.4869 6.7467 6.7467 10.4952 10.4952 10.9740 10.9740 k = 0.5000 0.2887 0.1502 ( 5412 PWs) bands (ev): -42.3454 -42.3454 -42.2421 -42.2421 -41.9075 -41.9075 -9.2361 -9.2361 -0.0275 -0.0275 0.9900 0.9900 1.4013 1.4013 5.6091 5.6091 6.7082 6.7082 10.3597 10.3597 11.0221 11.0221 k = 0.5000 0.2887 0.1387 ( 5416 PWs) bands (ev): -42.3454 -42.3454 -42.2421 -42.2421 -41.9075 -41.9075 -9.2328 -9.2328 -0.0488 -0.0488 0.9811 0.9811 1.3998 1.3998 5.7309 5.7309 6.6720 6.6720 10.2246 10.2246 11.0674 11.0674 k = 0.5000 0.2887 0.1271 ( 5416 PWs) bands (ev): -42.3454 -42.3454 -42.2421 -42.2421 -41.9075 -41.9075 -9.2296 -9.2296 -0.0686 -0.0686 0.9727 0.9727 1.3984 1.3984 5.8518 5.8518 6.6384 6.6384 10.0906 10.0906 11.1098 11.1098 k = 0.5000 0.2887 0.1156 ( 5420 PWs) bands (ev): -42.3454 -42.3454 -42.2421 -42.2421 -41.9075 -41.9075 -9.2267 -9.2267 -0.0867 -0.0867 0.9649 0.9649 1.3970 1.3970 5.9711 5.9711 6.6074 6.6074 9.9587 9.9587 11.1490 11.1490 k = 0.5000 0.2887 0.1040 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9075 -41.9075 -9.2240 -9.2240 -0.1033 -0.1033 0.9578 0.9578 1.3958 1.3958 6.0877 6.0877 6.5791 6.5791 9.8301 9.8301 11.1848 11.1848 k = 0.5000 0.2887 0.0924 ( 5428 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9075 -41.9075 -9.2215 -9.2215 -0.1181 -0.1181 0.9513 0.9513 1.3947 1.3947 6.2007 6.2007 6.5536 6.5536 9.7059 9.7059 11.2171 11.2171 k = 0.5000 0.2887 0.0809 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9075 -41.9075 -9.2193 -9.2193 -0.1313 -0.1313 0.9455 0.9455 1.3937 1.3937 6.3085 6.3085 6.5309 6.5309 9.5878 9.5878 11.2458 11.2458 k = 0.5000 0.2887 0.0693 ( 5426 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9075 -41.9075 -9.2174 -9.2174 -0.1427 -0.1427 0.9404 0.9404 1.3928 1.3928 6.4096 6.4096 6.5111 6.5111 9.4775 9.4775 11.2708 11.2708 k = 0.5000 0.2887 0.0578 ( 5418 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9075 -41.9075 -9.2157 -9.2157 -0.1524 -0.1524 0.9360 0.9360 1.3920 1.3920 6.4943 6.4943 6.5019 6.5019 9.3773 9.3773 11.2920 11.2920 k = 0.5000 0.2887 0.0462 ( 5436 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2143 -9.2143 -0.1604 -0.1604 0.9324 0.9324 1.3914 1.3914 6.4805 6.4805 6.5830 6.5830 9.2895 9.2895 11.3094 11.3094 k = 0.5000 0.2887 0.0347 ( 5432 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2132 -9.2132 -0.1666 -0.1666 0.9296 0.9296 1.3909 1.3909 6.4697 6.4697 6.6502 6.6502 9.2170 9.2170 11.3230 11.3230 k = 0.5000 0.2887 0.0231 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2124 -9.2124 -0.1710 -0.1710 0.9276 0.9276 1.3906 1.3906 6.4620 6.4620 6.7009 6.7009 9.1625 9.1625 11.3327 11.3327 k = 0.5000 0.2887 0.0116 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2120 -9.2120 -0.1737 -0.1737 0.9264 0.9264 1.3903 1.3903 6.4574 6.4574 6.7324 6.7324 9.1287 9.1287 11.3385 11.3385 k = 0.5000 0.2887-0.0000 ( 5424 PWs) bands (ev): -42.3455 -42.3455 -42.2422 -42.2422 -41.9076 -41.9076 -9.2118 -9.2118 -0.1746 -0.1746 0.9260 0.9260 1.3903 1.3903 6.4558 6.4558 6.7432 6.7432 9.1172 9.1172 11.3405 11.3405 k = 0.3333 0.5774-0.0000 ( 5415 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2004 -9.2004 0.1811 0.1811 0.1869 0.1869 1.4876 1.4876 7.2909 7.2909 7.2961 7.2961 9.1466 9.1466 10.3335 10.3335 k = 0.3333 0.5774 0.0116 ( 5415 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2006 -9.2006 0.1819 0.1819 0.1876 0.1876 1.4880 1.4880 7.2840 7.2840 7.2892 7.2892 9.1484 9.1484 10.3402 10.3402 k = 0.3333 0.5774 0.0231 ( 5421 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2011 -9.2011 0.1841 0.1841 0.1899 0.1899 1.4891 1.4891 7.2635 7.2635 7.2687 7.2687 9.1536 9.1536 10.3601 10.3601 k = 0.3333 0.5774 0.0347 ( 5424 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2019 -9.2019 0.1879 0.1879 0.1936 0.1936 1.4908 1.4908 7.2302 7.2302 7.2352 7.2352 9.1624 9.1624 10.3924 10.3927 k = 0.3333 0.5774 0.0462 ( 5418 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2031 -9.2031 0.1931 0.1931 0.1988 0.1988 1.4933 1.4933 7.1849 7.1849 7.1898 7.1898 9.1746 9.1746 10.4365 10.4366 k = 0.3333 0.5774 0.0578 ( 5412 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2045 -9.2045 0.1998 0.1998 0.2055 0.2055 1.4965 1.4965 7.1288 7.1288 7.1335 7.1335 9.1903 9.1903 10.4909 10.4911 k = 0.3333 0.5774 0.0693 ( 5412 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2063 -9.2063 0.2079 0.2079 0.2137 0.2137 1.5003 1.5003 7.0631 7.0631 7.0677 7.0677 9.2095 9.2095 10.5541 10.5545 k = 0.3333 0.5774 0.0809 ( 5412 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9077 -41.9077 -9.2084 -9.2084 0.2175 0.2175 0.2233 0.2233 1.5048 1.5048 6.9893 6.9893 6.9937 6.9937 9.2320 9.2320 10.6244 10.6252 k = 0.3333 0.5774 0.0924 ( 5418 PWs) bands (ev): -42.2936 -42.2936 -42.2936 -42.2936 -41.9076 -41.9076 -9.2107 -9.2107 0.2285 0.2285 0.2343 0.2343 1.5099 1.5099 6.9086 6.9086 6.9128 6.9128 9.2580 9.2580 10.7014 10.7019 k = 0.3333 0.5774 0.1040 ( 5412 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9076 -41.9076 -9.2134 -9.2134 0.2409 0.2409 0.2467 0.2467 1.5156 1.5156 6.8222 6.8222 6.8262 6.8262 9.2872 9.2872 10.7828 10.7841 k = 0.3333 0.5774 0.1156 ( 5412 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9076 -41.9076 -9.2162 -9.2162 0.2546 0.2546 0.2605 0.2605 1.5218 1.5218 6.7312 6.7312 6.7350 6.7350 9.3198 9.3198 10.8681 10.8681 k = 0.3333 0.5774 0.1271 ( 5406 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9076 -41.9076 -9.2193 -9.2193 0.2696 0.2696 0.2755 0.2755 1.5285 1.5285 6.6366 6.6366 6.6401 6.6401 9.3557 9.3557 10.9559 10.9559 k = 0.3333 0.5774 0.1387 ( 5406 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9076 -41.9076 -9.2226 -9.2226 0.2859 0.2859 0.2918 0.2918 1.5357 1.5357 6.5392 6.5392 6.5426 6.5426 9.3947 9.3947 11.0457 11.0464 k = 0.3333 0.5774 0.1502 ( 5406 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9075 -41.9075 -9.2262 -9.2262 0.3034 0.3034 0.3094 0.3094 1.5434 1.5434 6.4398 6.4398 6.4430 6.4430 9.4369 9.4369 11.1354 11.1354 k = 0.3333 0.5774 0.1618 ( 5406 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9075 -41.9075 -9.2299 -9.2299 0.3221 0.3221 0.3281 0.3281 1.5514 1.5514 6.3391 6.3391 6.3421 6.3421 9.4821 9.4821 11.2254 11.2284 k = 0.3333 0.5774 0.1733 ( 5403 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9075 -41.9075 -9.2337 -9.2337 0.3419 0.3419 0.3479 0.3479 1.5597 1.5597 6.2376 6.2376 6.2404 6.2404 9.5304 9.5304 11.3148 11.3179 k = 0.3333 0.5774 0.1849 ( 5391 PWs) bands (ev): -42.2935 -42.2935 -42.2935 -42.2935 -41.9075 -41.9075 -9.2377 -9.2377 0.3627 0.3627 0.3687 0.3687 1.5684 1.5684 6.1360 6.1360 6.1386 6.1386 9.5815 9.5815 11.4028 11.4028 k = 0.3333 0.5774 0.1964 ( 5391 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9074 -41.9074 -9.2417 -9.2417 0.3844 0.3844 0.3905 0.3905 1.5773 1.5773 6.0346 6.0346 6.0371 6.0371 9.6354 9.6354 11.4890 11.4890 k = 0.3333 0.5774 0.2080 ( 5385 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9074 -41.9074 -9.2459 -9.2459 0.4071 0.4071 0.4132 0.4132 1.5863 1.5863 5.9340 5.9340 5.9363 5.9363 9.6920 9.6920 11.5730 11.5730 k = 0.3333 0.5774 0.2195 ( 5400 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9074 -41.9074 -9.2501 -9.2501 0.4305 0.4305 0.4367 0.4367 1.5955 1.5955 5.8345 5.8345 5.8366 5.8366 9.7512 9.7512 11.6543 11.6584 k = 0.3333 0.5774 0.2311 ( 5421 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9074 -41.9074 -9.2544 -9.2544 0.4546 0.4546 0.4609 0.4609 1.6048 1.6048 5.7364 5.7364 5.7384 5.7384 9.8129 9.8129 11.7327 11.7327 k = 0.3333 0.5774 0.2427 ( 5403 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9073 -41.9073 -9.2586 -9.2586 0.4793 0.4793 0.4856 0.4856 1.6140 1.6140 5.6402 5.6402 5.6420 5.6420 9.8769 9.8769 11.8080 11.8080 k = 0.3333 0.5774 0.2542 ( 5415 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9073 -41.9073 -9.2628 -9.2628 0.5044 0.5044 0.5108 0.5108 1.6233 1.6233 5.5460 5.5460 5.5478 5.5478 9.9430 9.9430 11.8800 11.8846 k = 0.3333 0.5774 0.2658 ( 5421 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9073 -41.9073 -9.2670 -9.2670 0.5299 0.5299 0.5363 0.5363 1.6324 1.6324 5.4543 5.4543 5.4559 5.4559 10.0111 10.0111 11.9482 11.9482 k = 0.3333 0.5774 0.2773 ( 5415 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9073 -41.9073 -9.2711 -9.2711 0.5555 0.5555 0.5621 0.5621 1.6415 1.6415 5.3654 5.3654 5.3668 5.3668 10.0810 10.0810 12.0128 12.0128 k = 0.3333 0.5774 0.2889 ( 5427 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9072 -41.9072 -9.2752 -9.2752 0.5812 0.5812 0.5878 0.5878 1.6503 1.6503 5.2794 5.2794 5.2807 5.2807 10.1524 10.1524 12.0738 12.0738 k = 0.3333 0.5774 0.3004 ( 5430 PWs) bands (ev): -42.2934 -42.2934 -42.2934 -42.2934 -41.9072 -41.9072 -9.2791 -9.2791 0.6068 0.6068 0.6135 0.6135 1.6589 1.6589 5.1967 5.1967 5.1979 5.1979 10.2252 10.2252 12.1309 12.1309 k = 0.3333 0.5774 0.3120 ( 5427 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9072 -41.9072 -9.2829 -9.2829 0.6321 0.6321 0.6389 0.6389 1.6672 1.6672 5.1176 5.1176 5.1187 5.1187 10.2990 10.2990 12.1842 12.1842 k = 0.3333 0.5774 0.3235 ( 5427 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9072 -41.9072 -9.2865 -9.2865 0.6569 0.6569 0.6637 0.6637 1.6751 1.6751 5.0424 5.0424 5.0433 5.0433 10.3736 10.3736 12.2336 12.2336 k = 0.3333 0.5774 0.3351 ( 5421 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.2899 -9.2899 0.6811 0.6811 0.6880 0.6880 1.6827 1.6827 4.9712 4.9712 4.9721 4.9721 10.4485 10.4485 12.2792 12.2792 k = 0.3333 0.5774 0.3467 ( 5421 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.2931 -9.2931 0.7044 0.7044 0.7113 0.7113 1.6898 1.6898 4.9045 4.9045 4.9052 4.9052 10.5233 10.5233 12.3210 12.3210 k = 0.3333 0.5774 0.3582 ( 5433 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.2962 -9.2962 0.7266 0.7266 0.7336 0.7336 1.6964 1.6964 4.8424 4.8424 4.8430 4.8430 10.5975 10.5975 12.3589 12.3589 k = 0.3333 0.5774 0.3698 ( 5433 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.2989 -9.2989 0.7476 0.7476 0.7546 0.7546 1.7026 1.7026 4.7852 4.7852 4.7857 4.7857 10.6706 10.6706 12.3931 12.3931 k = 0.3333 0.5774 0.3813 ( 5439 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.3015 -9.3015 0.7670 0.7670 0.7742 0.7742 1.7081 1.7081 4.7332 4.7332 4.7336 4.7336 10.7416 10.7416 12.4236 12.4236 k = 0.3333 0.5774 0.3929 ( 5439 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.3038 -9.3038 0.7848 0.7848 0.7920 0.7920 1.7131 1.7131 4.6866 4.6866 4.6870 4.6870 10.8099 10.8099 12.4504 12.4504 k = 0.3333 0.5774 0.4044 ( 5439 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9071 -41.9071 -9.3058 -9.3058 0.8007 0.8007 0.8079 0.8079 1.7175 1.7175 4.6457 4.6457 4.6460 4.6460 10.8741 10.8741 12.4735 12.4735 k = 0.3333 0.5774 0.4160 ( 5445 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9070 -41.9070 -9.3075 -9.3075 0.8144 0.8144 0.8217 0.8217 1.7213 1.7213 4.6107 4.6107 4.6109 4.6109 10.9330 10.9330 12.4928 12.4928 k = 0.3333 0.5774 0.4275 ( 5427 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9070 -41.9070 -9.3089 -9.3089 0.8260 0.8260 0.8333 0.8333 1.7244 1.7244 4.5818 4.5818 4.5819 4.5819 10.9851 10.9851 12.5065 12.5065 k = 0.3333 0.5774 0.4391 ( 5421 PWs) bands (ev): -42.2933 -42.2933 -42.2933 -42.2933 -41.9070 -41.9070 -9.3100 -9.3100 0.8351 0.8351 0.8425 0.8425 1.7269 1.7269 4.5591 4.5591 4.5592 4.5592 11.0285 11.0285 12.4712 12.4712 k = 0.3333 0.5774 0.4506 ( 5409 PWs) bands (ev): -42.2932 -42.2932 -42.2932 -42.2932 -41.9070 -41.9070 -9.3108 -9.3108 0.8417 0.8417 0.8491 0.8491 1.7286 1.7286 4.5428 4.5428 4.5429 4.5429 11.0613 11.0613 12.4395 12.4395 k = 0.3333 0.5774 0.4622 ( 5403 PWs) bands (ev): -42.2932 -42.2932 -42.2932 -42.2932 -41.9070 -41.9070 -9.3112 -9.3112 0.8457 0.8457 0.8532 0.8532 1.7297 1.7297 4.5330 4.5330 4.5330 4.5330 11.0818 11.0818 12.4196 12.4196 k = 0.3333 0.5774 0.4738 ( 5400 PWs) bands (ev): -42.2932 -42.2932 -42.2932 -42.2932 -41.9070 -41.9070 -9.3114 -9.3114 0.8471 0.8471 0.8545 0.8545 1.7300 1.7300 4.5297 4.5297 4.5297 4.5297 11.0888 11.0888 12.4128 12.4128 Writing output data file Li3N.save init_run : 0.36s CPU 0.47s WALL ( 1 calls) electrons : 58.08s CPU 59.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 58.08s CPU 59.24s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 404 calls) cegterg : 49.04s CPU 49.84s WALL ( 425 calls) Called by sum_band: Called by *egterg: h_psi : 38.85s CPU 39.64s WALL ( 5924 calls) s_psi : 0.70s CPU 0.65s WALL ( 5924 calls) g_psi : 0.12s CPU 0.12s WALL ( 5095 calls) cdiaghg : 12.73s CPU 12.91s WALL ( 5499 calls) cegterg:over : 1.52s CPU 1.48s WALL ( 5095 calls) cegterg:upda : 1.23s CPU 1.35s WALL ( 5095 calls) cegterg:last : 0.83s CPU 0.87s WALL ( 1212 calls) cdiaghg:chol : 0.65s CPU 0.72s WALL ( 5499 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 5499 calls) cdiaghg:para : 0.90s CPU 0.91s WALL ( 10998 calls) Called by h_psi: h_psi:vloc : 37.05s CPU 37.75s WALL ( 5924 calls) h_psi:vnl : 1.72s CPU 1.83s WALL ( 5924 calls) add_vuspsi : 0.68s CPU 0.76s WALL ( 5924 calls) General routines calbec : 1.03s CPU 1.06s WALL ( 5924 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 35.26s CPU 35.93s WALL ( 340208 calls) davcio : 0.18s CPU 0.16s WALL ( 808 calls) Parallel routines fft_scatter : 11.66s CPU 11.70s WALL ( 340223 calls) PWSCF : 1m 8.80s CPU 1m19.07s WALL This run was terminated on: 20:18: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=